Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-128102.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= 128104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=chloroform) ---------------------------------------------------------------------- 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=7,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00843 SCF Done: E(RwB97XD) = -1794.99178870 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09051 -24.85868 -24.84797 -19.27868 -14.55726 Alpha occ. eigenvalues -- -14.49476 -14.46339 -14.46169 -14.45643 -10.40579 Alpha occ. eigenvalues -- -10.40167 -10.38951 -10.38010 -10.37871 -10.35970 Alpha occ. eigenvalues -- -10.35853 -10.35276 -10.35248 -10.35144 -10.34370 Alpha occ. eigenvalues -- -10.33734 -10.33244 -10.33054 -10.32921 -10.32563 Alpha occ. eigenvalues -- -10.32299 -10.32299 -10.32156 -10.31784 -10.31580 Alpha occ. eigenvalues -- -10.29257 -8.11008 -6.05913 -6.05548 -6.05245 Alpha occ. eigenvalues -- -1.34449 -1.33904 -1.20313 -1.14547 -1.08457 Alpha occ. eigenvalues -- -1.02199 -1.01672 -0.98551 -0.98405 -0.95941 Alpha occ. eigenvalues -- -0.93051 -0.91244 -0.90212 -0.87554 -0.86865 Alpha occ. eigenvalues -- -0.86799 -0.84786 -0.83096 -0.77361 -0.75578 Alpha occ. eigenvalues -- -0.73850 -0.73731 -0.73538 -0.72444 -0.70480 Alpha occ. eigenvalues -- -0.69800 -0.68504 -0.66258 -0.65516 -0.64256 Alpha occ. eigenvalues -- -0.63698 -0.63278 -0.61504 -0.61163 -0.59261 Alpha occ. eigenvalues -- -0.58818 -0.57940 -0.57079 -0.56686 -0.56213 Alpha occ. eigenvalues -- -0.55723 -0.54925 -0.54149 -0.53860 -0.53257 Alpha occ. eigenvalues -- -0.52767 -0.52518 -0.52329 -0.52003 -0.51348 Alpha occ. eigenvalues -- -0.50357 -0.49451 -0.49070 -0.48092 -0.47741 Alpha occ. eigenvalues -- -0.46491 -0.46253 -0.45866 -0.45354 -0.45136 Alpha occ. eigenvalues -- -0.44957 -0.44681 -0.44390 -0.43992 -0.43344 Alpha occ. eigenvalues -- -0.42085 -0.41365 -0.38882 -0.38022 -0.37898 Alpha occ. eigenvalues -- -0.37629 -0.36438 -0.35904 -0.35477 -0.34975 Alpha occ. eigenvalues -- -0.34294 -0.32777 -0.30407 Alpha virt. eigenvalues -- -0.00117 0.03665 0.05016 0.05271 0.06120 Alpha virt. eigenvalues -- 0.06778 0.08151 0.10774 0.11040 0.11710 Alpha virt. eigenvalues -- 0.15431 0.16016 0.17242 0.18020 0.18207 Alpha virt. eigenvalues -- 0.19602 0.20008 0.20445 0.20995 0.22067 Alpha virt. eigenvalues -- 0.22155 0.22687 0.22822 0.23191 0.24164 Alpha virt. eigenvalues -- 0.24599 0.24763 0.24988 0.25781 0.26061 Alpha virt. eigenvalues -- 0.26419 0.27123 0.27725 0.28226 0.28664 Alpha virt. eigenvalues -- 0.29155 0.29548 0.29815 0.31037 0.32050 Alpha virt. eigenvalues -- 0.32704 0.32868 0.33419 0.34469 0.34883 Alpha virt. eigenvalues -- 0.36447 0.37424 0.37869 0.37911 0.39670 Alpha virt. eigenvalues -- 0.40417 0.40986 0.42017 0.42920 0.44333 Alpha virt. eigenvalues -- 0.45222 0.45630 0.46412 0.47880 0.47999 Alpha virt. eigenvalues -- 0.51015 0.51456 0.51817 0.52904 0.55997 Alpha virt. eigenvalues -- 0.56266 0.57553 0.57792 0.58494 0.59485 Alpha virt. eigenvalues -- 0.59548 0.59799 0.60253 0.60827 0.61847 Alpha virt. eigenvalues -- 0.61937 0.62505 0.62671 0.62847 0.63995 Alpha virt. eigenvalues -- 0.64271 0.65046 0.65305 0.66001 0.66113 Alpha virt. eigenvalues -- 0.66285 0.66666 0.67162 0.67463 0.67930 Alpha virt. eigenvalues -- 0.68773 0.68890 0.69654 0.69878 0.70815 Alpha virt. eigenvalues -- 0.71354 0.72611 0.72983 0.73356 0.73584 Alpha virt. eigenvalues -- 0.73800 0.74242 0.74338 0.74633 0.75751 Alpha virt. eigenvalues -- 0.76471 0.77773 0.78778 0.79582 0.80418 Alpha virt. eigenvalues -- 0.80552 0.81483 0.82413 0.82744 0.83783 Alpha virt. eigenvalues -- 0.84566 0.85156 0.86092 0.86443 0.86830 Alpha virt. eigenvalues -- 0.87046 0.87582 0.87844 0.88609 0.89115 Alpha virt. eigenvalues -- 0.89514 0.90363 0.90569 0.91055 0.91606 Alpha virt. eigenvalues -- 0.91957 0.92242 0.92366 0.93605 0.94157 Alpha virt. eigenvalues -- 0.94782 0.95023 0.95915 0.96183 0.96194 Alpha virt. eigenvalues -- 0.96931 0.97346 0.97978 0.98539 0.99231 Alpha virt. eigenvalues -- 1.00218 1.01315 1.01667 1.02834 1.03571 Alpha virt. eigenvalues -- 1.03683 1.04536 1.06030 1.06237 1.06800 Alpha virt. eigenvalues -- 1.07424 1.07838 1.08319 1.09813 1.10432 Alpha virt. eigenvalues -- 1.11891 1.12518 1.13025 1.15194 1.16632 Alpha virt. eigenvalues -- 1.17857 1.19430 1.20316 1.21254 1.21791 Alpha virt. eigenvalues -- 1.23158 1.23554 1.24643 1.24832 1.25820 Alpha virt. eigenvalues -- 1.26883 1.27543 1.29120 1.29767 1.30171 Alpha virt. eigenvalues -- 1.31011 1.31099 1.32062 1.33624 1.34998 Alpha virt. eigenvalues -- 1.35826 1.36816 1.37295 1.39066 1.39445 Alpha virt. eigenvalues -- 1.40122 1.40878 1.42648 1.43367 1.44076 Alpha virt. eigenvalues -- 1.44752 1.45176 1.45401 1.46012 1.46252 Alpha virt. eigenvalues -- 1.46550 1.47081 1.47663 1.48187 1.49444 Alpha virt. eigenvalues -- 1.50988 1.51259 1.51650 1.52590 1.53442 Alpha virt. eigenvalues -- 1.54133 1.55685 1.56493 1.57212 1.58346 Alpha virt. eigenvalues -- 1.59924 1.60019 1.60280 1.61478 1.62539 Alpha virt. eigenvalues -- 1.65173 1.67128 1.68611 1.70755 1.71217 Alpha virt. eigenvalues -- 1.72633 1.73819 1.75704 1.76844 1.78497 Alpha virt. eigenvalues -- 1.80245 1.81323 1.83044 1.83508 1.83668 Alpha virt. eigenvalues -- 1.84589 1.85188 1.85586 1.86687 1.87788 Alpha virt. eigenvalues -- 1.88432 1.88774 1.89191 1.89764 1.90147 Alpha virt. eigenvalues -- 1.90334 1.91364 1.93056 1.93778 1.94399 Alpha virt. eigenvalues -- 1.95413 1.96714 1.97148 1.98249 1.99651 Alpha virt. eigenvalues -- 1.99964 2.00651 2.00935 2.01518 2.01645 Alpha virt. eigenvalues -- 2.02090 2.02381 2.03441 2.04134 2.04915 Alpha virt. eigenvalues -- 2.05074 2.06010 2.06443 2.06893 2.08270 Alpha virt. eigenvalues -- 2.09073 2.09286 2.10416 2.12143 2.13500 Alpha virt. eigenvalues -- 2.13779 2.14493 2.14768 2.15077 2.16547 Alpha virt. eigenvalues -- 2.17234 2.17900 2.18743 2.19195 2.20161 Alpha virt. eigenvalues -- 2.20674 2.21270 2.23132 2.23705 2.24501 Alpha virt. eigenvalues -- 2.26282 2.27003 2.29156 2.30115 2.30938 Alpha virt. eigenvalues -- 2.31956 2.32805 2.33071 2.33810 2.34342 Alpha virt. eigenvalues -- 2.35514 2.35781 2.36271 2.36891 2.37688 Alpha virt. eigenvalues -- 2.38372 2.39245 2.39569 2.41061 2.41486 Alpha virt. eigenvalues -- 2.43440 2.43762 2.44003 2.45493 2.46110 Alpha virt. eigenvalues -- 2.47319 2.48292 2.48472 2.49365 2.49776 Alpha virt. eigenvalues -- 2.50670 2.52489 2.53629 2.54102 2.54925 Alpha virt. eigenvalues -- 2.56191 2.57205 2.57385 2.58237 2.58717 Alpha virt. eigenvalues -- 2.59142 2.60832 2.61871 2.62309 2.63944 Alpha virt. eigenvalues -- 2.64782 2.65619 2.66241 2.66461 2.66973 Alpha virt. eigenvalues -- 2.67267 2.67893 2.68426 2.69598 2.70058 Alpha virt. eigenvalues -- 2.70334 2.72487 2.73183 2.74374 2.74456 Alpha virt. eigenvalues -- 2.75509 2.77060 2.77603 2.78051 2.78413 Alpha virt. eigenvalues -- 2.80345 2.81587 2.83157 2.84063 2.84618 Alpha virt. eigenvalues -- 2.85460 2.86626 2.87945 2.88615 2.90728 Alpha virt. eigenvalues -- 2.91666 2.92024 2.92907 2.94773 2.97320 Alpha virt. eigenvalues -- 2.98209 2.99951 3.00069 3.01982 3.03397 Alpha virt. eigenvalues -- 3.05715 3.06420 3.10299 3.13357 3.13814 Alpha virt. eigenvalues -- 3.14398 3.15557 3.17649 3.19031 3.21397 Alpha virt. eigenvalues -- 3.22356 3.26529 3.27832 3.28057 3.28499 Alpha virt. eigenvalues -- 3.32771 3.34165 3.35036 3.39430 3.40571 Alpha virt. eigenvalues -- 3.44563 3.44983 3.47549 3.48874 3.54681 Alpha virt. eigenvalues -- 3.55545 3.56249 3.56770 3.58779 3.60828 Alpha virt. eigenvalues -- 3.62749 3.64871 3.65923 3.87281 3.89172 Alpha virt. eigenvalues -- 3.92880 4.04728 4.11858 4.14564 4.17195 Alpha virt. eigenvalues -- 4.17447 4.18899 4.22780 4.24031 4.24136 Alpha virt. eigenvalues -- 4.26277 4.27719 4.31975 4.36653 4.40684 Alpha virt. eigenvalues -- 4.45345 4.45634 4.50398 4.51350 4.52669 Alpha virt. eigenvalues -- 4.52988 4.57342 4.61290 4.69051 4.72671 Alpha virt. eigenvalues -- 4.72805 4.85129 4.95073 4.99843 5.40911 Alpha virt. eigenvalues -- 5.80662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351973 -0.000073 -0.000000 0.000012 0.000029 -0.084361 2 F -0.000073 9.112239 -0.000001 0.000014 -0.001051 -0.000000 3 F -0.000000 -0.000001 9.085892 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.218440 -0.004852 0.003413 5 N 0.000029 -0.001051 -0.000000 -0.004852 6.737440 0.000017 6 N -0.084361 -0.000000 -0.000000 0.003413 0.000017 6.854707 7 N -0.000002 -0.000005 -0.000000 -0.014289 0.268826 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077085 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002366 0.000869 0.000000 0.226639 -0.041083 -0.003006 11 C -0.059534 -0.005609 -0.000000 -0.063132 0.003559 -0.062860 12 C 0.002651 -0.001818 -0.000000 -0.043428 0.235738 -0.003849 13 C -0.000190 -0.058033 0.000026 -0.056430 -0.010951 0.000057 14 C 0.002903 0.000083 -0.000000 -0.002725 -0.000081 -0.005341 15 C 0.306440 -0.000025 0.000000 -0.003237 0.000348 0.459594 16 C -0.000060 0.269818 0.003220 0.002975 -0.000230 -0.000002 17 C 0.000004 0.002833 0.003103 -0.006161 0.000639 0.000003 18 C -0.082099 -0.000000 -0.000000 0.000316 -0.000004 0.440382 19 C -0.000001 -0.037360 -0.036313 -0.000048 -0.000022 0.000000 20 C -0.000000 -0.000029 -0.039998 0.000988 0.000006 0.000000 21 C -0.000002 0.000386 0.000000 -0.000177 0.390137 -0.000000 22 C 0.315432 0.000000 0.000000 -0.000012 -0.000001 -0.110735 23 C -0.000000 0.002519 0.286926 -0.000015 0.000020 0.000000 24 C 0.003185 0.000000 -0.000000 0.000023 -0.000000 -0.067668 25 C 0.000000 -0.000001 0.000000 0.000177 -0.113190 -0.000000 26 C 0.000201 0.000000 0.000000 0.000000 0.000000 0.004408 27 C 0.000141 -0.000000 0.000000 -0.000117 0.000000 -0.006769 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000805 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001369 0.012158 0.000000 0.003052 -0.000007 0.003694 33 H -0.001686 0.000168 0.000000 -0.000417 -0.035537 0.002241 34 H 0.001607 0.010820 0.000000 0.003364 -0.032643 0.000186 35 H 0.000205 -0.000001 -0.000000 0.007258 -0.000002 0.006908 36 H -0.000155 0.000005 0.000000 -0.000398 -0.000001 0.000233 37 H 0.000920 -0.000000 0.000000 0.000203 0.000001 -0.000305 38 H 0.000010 0.000001 0.000000 0.292978 -0.007318 0.000010 39 H 0.000000 -0.000018 -0.000019 0.019865 0.000043 -0.000000 40 H 0.000000 -0.000607 -0.001567 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000986 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001351 -0.000000 0.000000 -0.041128 -0.000000 43 H -0.027683 0.000000 -0.000000 -0.000000 0.000000 0.003688 44 H 0.000000 -0.000000 0.000000 0.000003 0.004618 -0.000000 45 H -0.000017 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000109 -0.000000 -0.000000 0.000515 -0.000000 0.015983 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 -0.002366 -0.059534 0.002651 2 F -0.000005 0.000012 0.000000 0.000869 -0.005609 -0.001818 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014289 -0.000011 -0.000000 0.226639 -0.063132 -0.043428 5 N 0.268826 -0.077085 0.000000 -0.041083 0.003559 0.235738 6 N 0.000002 0.000000 -0.000000 -0.003006 -0.062860 -0.003849 7 N 6.815959 -0.064911 -0.000000 -0.000629 0.000050 -0.054864 8 N -0.064911 6.729639 0.000000 -0.000128 0.000000 0.005211 9 N -0.000000 0.000000 6.686904 -0.000000 0.000000 0.000000 10 C -0.000629 -0.000128 -0.000000 4.913786 0.355094 0.339942 11 C 0.000050 0.000000 0.000000 0.355094 5.117434 -0.051561 12 C -0.054864 0.005211 0.000000 0.339942 -0.051561 5.028179 13 C -0.001049 -0.000654 -0.000000 0.284077 -0.066729 -0.068069 14 C -0.000001 -0.000000 -0.000000 -0.043994 0.353729 0.004916 15 C -0.000017 0.000000 0.000000 -0.040294 0.320706 -0.007676 16 C 0.000030 -0.000181 0.000000 -0.050070 0.000103 -0.004947 17 C 0.000781 -0.000130 -0.000000 -0.041099 -0.003354 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000123 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 -0.000087 -0.000000 -0.000000 0.000000 0.000000 43 H 0.466732 -0.000000 0.001764 -0.000008 -0.000001 0.000000 44 H -0.000000 0.494850 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001764 -0.000000 0.537068 -0.000119 -0.003722 0.000013 46 H -0.000008 -0.000000 -0.000119 0.515776 0.000012 -0.003694 47 H -0.000001 0.000000 -0.003722 0.000012 0.513610 -0.000120 48 H 0.000000 0.000000 0.000013 -0.003694 -0.000120 0.514254 Mulliken charges: 1 1 S 0.273758 2 F -0.308648 3 F -0.300284 4 O -0.584790 5 N -0.276233 6 N -0.451323 7 N -0.324435 8 N -0.501897 9 N -0.506179 10 C 0.245236 11 C -0.131227 12 C -0.105790 13 C -0.006496 14 C -0.358493 15 C 0.046655 16 C 0.336499 17 C -0.148196 18 C 0.248109 19 C -0.245532 20 C -0.192489 21 C 0.261342 22 C -0.382850 23 C 0.370101 24 C 0.068222 25 C 0.203476 26 C -0.158373 27 C -0.148290 28 C -0.121535 29 C -0.117027 30 C 0.048202 31 C 0.263184 32 H 0.146326 33 H 0.187678 34 H 0.171671 35 H 0.157839 36 H 0.133701 37 H 0.136705 38 H 0.347701 39 H 0.159755 40 H 0.178447 41 H 0.164391 42 H 0.195870 43 H 0.195417 44 H 0.173259 45 H 0.150422 46 H 0.165769 47 H 0.170321 48 H 0.170032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.273758 2 F -0.308648 3 F -0.300284 4 O -0.237089 5 N -0.276233 6 N -0.451323 7 N -0.324435 8 N -0.501897 9 N -0.506179 10 C 0.245236 11 C 0.015099 12 C 0.253560 13 C -0.006496 14 C 0.069751 15 C 0.046655 16 C 0.336499 17 C 0.011560 18 C 0.248109 19 C -0.067085 20 C -0.028098 21 C 0.457212 22 C -0.187433 23 C 0.370101 24 C 0.068222 25 C 0.376735 26 C -0.007951 27 C 0.017479 28 C 0.048786 29 C 0.053005 30 C 0.048202 31 C 0.263184 Electronic spatial extent (au): = 17232.2560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6974 Y= -3.2187 Z= 4.8808 Tot= 7.4998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.5668 YY= -189.5433 ZZ= -166.4366 XY= -5.2517 XZ= 25.3232 YZ= -5.9865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3846 YY= 11.6389 ZZ= 34.7457 XY= -5.2517 XZ= 25.3232 YZ= -5.9865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -565.5754 YYY= 13.1824 ZZZ= -41.6962 XYY= 9.9017 XXY= -150.6688 XXZ= 214.2669 XZZ= -30.1186 YZZ= 14.4455 YYZ= -35.3309 XYZ= 20.9537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25027.3158 YYYY= -2845.8003 ZZZZ= -1927.3002 XXXY= -699.2427 XXXZ= 1587.9428 YYYX= 366.3676 YYYZ= 91.6438 ZZZX= 44.0184 ZZZY= 177.1793 XXYY= -3845.0215 XXZZ= -3357.7773 YYZZ= -789.5737 XXYZ= 98.2890 YYXZ= 59.4864 ZZXY= -31.7536 N-N= 3.106675859423D+03 E-N=-1.041399477726D+04 KE= 1.781682331841D+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 0.000836168 0.000379441 -0.001037906 2 9 -0.000275364 -0.000013689 -0.001268060 3 9 -0.001920997 -0.000185729 -0.000495052 4 8 0.001021034 0.000993615 -0.001361718 5 7 -0.001697370 0.000743070 0.000664648 6 7 0.000675611 0.000217237 -0.001374487 7 7 -0.000733713 0.001048283 0.000286049 8 7 -0.000311384 0.000977406 -0.000904779 9 7 0.000921688 0.000328529 -0.000439061 10 6 -0.001019836 -0.000604477 0.001623588 11 6 -0.000400869 -0.000000931 0.000414333 12 6 0.000248305 -0.000976065 0.000649577 13 6 0.000210863 0.000108485 -0.000401434 14 6 -0.000165968 -0.000027871 0.000361317 15 6 -0.001433356 -0.000612786 0.001783134 16 6 0.000273821 -0.000264361 0.001511662 17 6 0.000496681 0.000004427 0.000169677 18 6 0.000157012 -0.000071238 0.000601007 19 6 -0.000619254 -0.000036698 0.000000184 20 6 -0.000817980 0.000084585 -0.000679454 21 6 0.001519025 -0.003451616 0.002163444 22 6 0.000065095 -0.000103982 0.000059328 23 6 0.002836530 0.000206254 0.000843801 24 6 -0.000402869 0.000027299 0.000124126 25 6 0.000964671 0.001146819 -0.002368938 26 6 0.000371034 -0.000474882 0.000954126 27 6 0.000269015 0.000036529 -0.000137741 28 6 0.001071796 -0.000089441 0.000568663 29 6 -0.000120782 0.000642376 -0.001697032 30 6 -0.000405105 -0.000141067 0.000203686 31 6 -0.001563723 -0.000494362 0.000614514 32 1 0.000328878 -0.000000937 -0.000394659 33 1 -0.000271956 0.000269002 0.000335603 34 1 0.000196802 0.000336308 -0.000212970 35 1 -0.000092461 -0.000382369 -0.000317164 36 1 0.000109179 -0.000047255 -0.000040419 37 1 -0.000108228 0.000091147 0.000000242 38 1 -0.000503449 -0.000138704 -0.000364348 39 1 -0.000484097 0.000127957 -0.000294129 40 1 0.000067066 -0.000022965 0.000199483 41 1 0.000247937 0.000035583 -0.000190803 42 1 0.000263848 -0.000025318 0.000057409 43 1 -0.000035209 -0.000129582 0.000242679 44 1 0.000066998 0.000076038 -0.000238322 45 1 0.000189899 0.000254603 -0.000235222 46 1 0.000649917 0.000380932 -0.000329665 47 1 -0.000310504 -0.000177607 0.000358263 48 1 -0.000364402 -0.000041993 -0.000007181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451616 RMS 0.000779169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002948227 RMS 0.000497061 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=-3.89261073D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06059108 RMS(Int)= 0.00101891 Iteration 2 RMS(Cart)= 0.00187098 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00073 0.00000 -0.00232 -0.00232 3.30164 R2 3.24638 -0.00065 0.00000 -0.00226 -0.00226 3.24413 R3 2.56060 -0.00128 0.00000 -0.00237 -0.00237 2.55822 R4 2.52750 0.00199 0.00000 0.00344 0.00344 2.53094 R5 2.65149 0.00193 0.00000 0.00426 0.00426 2.65575 R6 1.83721 -0.00002 0.00000 -0.00004 -0.00004 1.83718 R7 2.55584 0.00139 0.00000 0.00227 0.00227 2.55811 R8 2.73556 0.00046 0.00000 0.00120 0.00120 2.73677 R9 2.53819 -0.00179 0.00000 -0.00328 -0.00328 2.53491 R10 2.44617 0.00193 0.00000 0.00296 0.00297 2.44914 R11 2.60405 0.00123 0.00000 0.00264 0.00264 2.60668 R12 2.49908 -0.00067 0.00000 -0.00112 -0.00112 2.49796 R13 2.49408 0.00295 0.00000 0.00493 0.00493 2.49901 R14 2.55890 0.00119 0.00000 0.00244 0.00244 2.56134 R15 2.19080 0.00107 0.00000 0.00084 0.00084 2.19163 R16 2.94671 0.00055 0.00000 0.00206 0.00206 2.94877 R17 2.92662 0.00043 0.00000 0.00154 0.00154 2.92817 R18 2.90230 0.00010 0.00000 0.00036 0.00036 2.90267 R19 2.89486 0.00021 0.00000 0.00072 0.00072 2.89558 R20 2.84680 0.00062 0.00000 0.00195 0.00195 2.84875 R21 2.06837 -0.00047 0.00000 -0.00138 -0.00138 2.06699 R22 2.06351 -0.00018 0.00000 -0.00051 -0.00051 2.06300 R23 2.05867 -0.00037 0.00000 -0.00106 -0.00106 2.05761 R24 2.63214 0.00031 0.00000 0.00066 0.00066 2.63280 R25 2.63539 0.00050 0.00000 0.00109 0.00109 2.63648 R26 2.06037 0.00002 0.00000 0.00006 0.00006 2.06043 R27 2.06488 -0.00008 0.00000 -0.00022 -0.00022 2.06466 R28 2.06478 -0.00012 0.00000 -0.00034 -0.00034 2.06444 R29 2.61437 0.00008 0.00000 0.00015 0.00015 2.61452 R30 2.62676 0.00019 0.00000 0.00041 0.00041 2.62717 R31 2.04691 -0.00008 0.00000 -0.00023 -0.00023 2.04667 R32 2.58391 -0.00009 0.00000 -0.00027 -0.00027 2.58364 R33 2.78823 0.00035 0.00000 0.00099 0.00099 2.78921 R34 2.61980 0.00004 0.00000 0.00006 0.00006 2.61986 R35 2.04529 0.00011 0.00000 0.00030 0.00030 2.04559 R36 2.61784 0.00011 0.00000 0.00021 0.00021 2.61805 R37 2.04672 0.00010 0.00000 0.00028 0.00028 2.04701 R38 2.04190 -0.00004 0.00000 -0.00012 -0.00012 2.04178 R39 2.04029 0.00017 0.00000 0.00046 0.00046 2.04076 R40 2.64413 0.00083 0.00000 0.00182 0.00182 2.64595 R41 2.64447 0.00111 0.00000 0.00243 0.00243 2.64689 R42 2.04113 0.00022 0.00000 0.00061 0.00061 2.04175 R43 2.61823 -0.00018 0.00000 -0.00036 -0.00036 2.61787 R44 2.05019 -0.00032 0.00000 -0.00089 -0.00089 2.04930 R45 2.61914 -0.00032 0.00000 -0.00067 -0.00067 2.61847 R46 2.04829 -0.00036 0.00000 -0.00101 -0.00101 2.04728 R47 2.64374 0.00080 0.00000 0.00176 0.00176 2.64550 R48 2.04881 -0.00007 0.00000 -0.00018 -0.00018 2.04862 R49 2.64303 0.00052 0.00000 0.00112 0.00112 2.64415 R50 2.04895 -0.00002 0.00000 -0.00005 -0.00005 2.04890 R51 2.71402 -0.00068 0.00000 -0.00168 -0.00168 2.71234 A1 1.55845 0.00087 0.00000 0.00263 0.00263 1.56108 A2 1.87784 0.00002 0.00000 0.00011 0.00011 1.87795 A3 2.09540 0.00005 0.00000 0.00066 0.00066 2.09606 A4 1.90896 0.00049 0.00000 0.00156 0.00155 1.91051 A5 2.27108 -0.00053 0.00000 -0.00166 -0.00166 2.26942 A6 1.95549 -0.00047 0.00000 -0.00082 -0.00081 1.95467 A7 1.78950 0.00122 0.00000 0.00413 0.00413 1.79363 A8 1.78867 0.00100 0.00000 0.00564 0.00563 1.79431 A9 1.87492 0.00045 0.00000 0.00438 0.00438 1.87930 A10 1.90145 0.00001 0.00000 0.00088 0.00088 1.90232 A11 1.93076 -0.00038 0.00000 -0.00390 -0.00390 1.92686 A12 1.92493 -0.00020 0.00000 -0.00009 -0.00009 1.92483 A13 1.90748 -0.00013 0.00000 -0.00144 -0.00144 1.90604 A14 1.92378 0.00025 0.00000 0.00025 0.00025 1.92403 A15 1.94117 0.00017 0.00000 0.00300 0.00297 1.94414 A16 1.95599 0.00028 0.00000 0.00499 0.00498 1.96097 A17 1.85677 -0.00010 0.00000 -0.00220 -0.00219 1.85458 A18 1.92366 -0.00005 0.00000 0.00213 0.00211 1.92577 A19 1.90601 -0.00027 0.00000 -0.00642 -0.00641 1.89959 A20 1.87740 -0.00006 0.00000 -0.00221 -0.00220 1.87520 A21 1.93398 -0.00024 0.00000 -0.00093 -0.00093 1.93306 A22 1.89845 -0.00026 0.00000 -0.00317 -0.00317 1.89528 A23 1.88031 0.00006 0.00000 -0.00010 -0.00010 1.88021 A24 1.89405 0.00044 0.00000 0.00365 0.00365 1.89770 A25 1.94716 0.00016 0.00000 0.00190 0.00190 1.94906 A26 1.90931 -0.00019 0.00000 -0.00157 -0.00157 1.90774 A27 2.14859 -0.00038 0.00000 -0.00156 -0.00156 2.14704 A28 2.10376 0.00034 0.00000 0.00132 0.00131 2.10507 A29 2.03083 0.00003 0.00000 0.00024 0.00024 2.03108 A30 1.91742 0.00076 0.00000 0.00534 0.00534 1.92275 A31 1.92912 0.00001 0.00000 -0.00023 -0.00023 1.92889 A32 1.92044 -0.00019 0.00000 -0.00150 -0.00150 1.91894 A33 1.90273 -0.00033 0.00000 -0.00143 -0.00144 1.90129 A34 1.89941 -0.00022 0.00000 -0.00078 -0.00078 1.89863 A35 1.89425 -0.00005 0.00000 -0.00150 -0.00150 1.89275 A36 1.98608 -0.00047 0.00000 -0.00141 -0.00142 1.98466 A37 2.11604 -0.00013 0.00000 -0.00077 -0.00078 2.11525 A38 2.18106 0.00061 0.00000 0.00219 0.00217 2.18324 A39 2.08232 -0.00009 0.00000 -0.00036 -0.00037 2.08195 A40 2.04158 0.00009 0.00000 0.00036 0.00036 2.04194 A41 2.15927 -0.00000 0.00000 0.00002 0.00002 2.15929 A42 2.13214 0.00001 0.00000 0.00021 0.00021 2.13235 A43 2.05324 0.00056 0.00000 0.00345 0.00344 2.05668 A44 2.09778 -0.00057 0.00000 -0.00363 -0.00363 2.09415 A45 2.00225 0.00010 0.00000 0.00051 0.00050 2.00276 A46 2.06900 0.00106 0.00000 0.00420 0.00420 2.07320 A47 2.21183 -0.00116 0.00000 -0.00464 -0.00465 2.20718 A48 2.04817 -0.00025 0.00000 -0.00115 -0.00115 2.04702 A49 2.11288 -0.00006 0.00000 -0.00059 -0.00059 2.11229 A50 2.12214 0.00031 0.00000 0.00174 0.00174 2.12388 A51 2.06896 -0.00037 0.00000 -0.00159 -0.00158 2.06737 A52 2.12213 -0.00012 0.00000 -0.00109 -0.00109 2.12103 A53 2.09210 0.00049 0.00000 0.00268 0.00268 2.09478 A54 1.93071 -0.00110 0.00000 -0.00455 -0.00455 1.92616 A55 2.13981 0.00034 0.00000 0.00097 0.00097 2.14078 A56 2.21266 0.00076 0.00000 0.00358 0.00358 2.21625 A57 1.92247 -0.00003 0.00000 -0.00089 -0.00090 1.92158 A58 2.11293 -0.00020 0.00000 -0.00090 -0.00090 2.11203 A59 2.24770 0.00023 0.00000 0.00178 0.00178 2.24949 A60 2.06983 -0.00019 0.00000 -0.00075 -0.00075 2.06908 A61 2.08636 -0.00038 0.00000 -0.00150 -0.00150 2.08486 A62 2.12700 0.00057 0.00000 0.00225 0.00225 2.12925 A63 2.12525 -0.00103 0.00000 -0.00417 -0.00417 2.12108 A64 2.08022 0.00099 0.00000 0.00392 0.00392 2.08413 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00161 0.00000 -0.00668 -0.00668 2.00007 A67 2.12263 0.00067 0.00000 0.00249 0.00249 2.12512 A68 2.15379 0.00094 0.00000 0.00419 0.00419 2.15798 A69 2.10748 -0.00011 0.00000 -0.00036 -0.00036 2.10713 A70 2.09977 0.00027 0.00000 0.00153 0.00152 2.10130 A71 2.07583 -0.00016 0.00000 -0.00114 -0.00114 2.07469 A72 2.10492 0.00032 0.00000 0.00151 0.00151 2.10643 A73 2.07236 0.00058 0.00000 0.00389 0.00389 2.07624 A74 2.10590 -0.00090 0.00000 -0.00540 -0.00540 2.10051 A75 2.09066 -0.00042 0.00000 -0.00177 -0.00177 2.08889 A76 2.10245 -0.00030 0.00000 -0.00232 -0.00232 2.10013 A77 2.09006 0.00072 0.00000 0.00410 0.00410 2.09415 A78 2.09290 -0.00078 0.00000 -0.00349 -0.00349 2.08941 A79 2.10093 0.00002 0.00000 -0.00060 -0.00060 2.10033 A80 2.08936 0.00077 0.00000 0.00408 0.00408 2.09344 A81 2.09263 0.00095 0.00000 0.00387 0.00387 2.09650 A82 2.09353 -0.00030 0.00000 -0.00125 -0.00125 2.09228 A83 2.09702 -0.00065 0.00000 -0.00262 -0.00262 2.09440 A84 3.14024 0.00002 0.00000 0.00150 0.00150 3.14174 A85 3.14086 -0.00001 0.00000 -0.00034 -0.00034 3.14052 D1 0.00697 -0.00003 0.00000 -0.00052 -0.00052 0.00645 D2 -3.13308 -0.00015 0.00000 -0.01008 -0.01007 3.14004 D3 -0.00645 0.00006 0.00000 0.00289 0.00289 -0.00356 D4 3.12260 0.00005 0.00000 0.00224 0.00224 3.12484 D5 -2.81356 -0.00041 0.00000 -0.02341 -0.02341 -2.83697 D6 -0.72837 -0.00039 0.00000 -0.02052 -0.02052 -0.74889 D7 1.38894 -0.00031 0.00000 -0.02210 -0.02210 1.36684 D8 3.03445 -0.00007 0.00000 -0.00109 -0.00110 3.03335 D9 0.01316 -0.00009 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-3.13145 D28 -0.00823 0.00000 0.00000 -0.00028 -0.00027 -0.00850 D29 3.13958 -0.00000 0.00000 0.00030 0.00030 3.13988 D30 -0.88913 -0.00015 0.00000 -0.04401 -0.04401 -0.93314 D31 1.27301 0.00011 0.00000 -0.03528 -0.03527 1.23773 D32 -2.96286 0.00014 0.00000 -0.03659 -0.03659 -2.99945 D33 -2.95924 -0.00032 0.00000 -0.04762 -0.04762 -3.00686 D34 -0.79711 -0.00005 0.00000 -0.03889 -0.03888 -0.83599 D35 1.25021 -0.00002 0.00000 -0.04019 -0.04020 1.21001 D36 1.20642 -0.00042 0.00000 -0.04694 -0.04695 1.15948 D37 -2.91463 -0.00015 0.00000 -0.03821 -0.03820 -2.95283 D38 -0.86731 -0.00013 0.00000 -0.03952 -0.03952 -0.90683 D39 1.24007 -0.00038 0.00000 -0.02787 -0.02787 1.21220 D40 -0.84327 -0.00020 0.00000 -0.02571 -0.02571 -0.86898 D41 -2.94806 -0.00036 0.00000 -0.02735 -0.02735 -2.97542 D42 -2.98929 0.00006 0.00000 -0.02208 -0.02208 -3.01137 D43 1.21055 0.00024 0.00000 -0.01991 -0.01991 1.19064 D44 -0.89424 0.00008 0.00000 -0.02155 -0.02156 -0.91580 D45 -0.88149 -0.00007 0.00000 -0.02377 -0.02377 -0.90526 D46 -2.96484 0.00011 0.00000 -0.02161 -0.02160 -2.98644 D47 1.21356 -0.00005 0.00000 -0.02325 -0.02325 1.19031 D48 -3.04800 -0.00011 0.00000 -0.06512 -0.06511 -3.11311 D49 0.09296 -0.00011 0.00000 -0.06483 -0.06483 0.02813 D50 1.17427 -0.00036 0.00000 -0.06727 -0.06727 1.10700 D51 -1.96796 -0.00036 0.00000 -0.06698 -0.06698 -2.03494 D52 -0.94395 -0.00019 0.00000 -0.06639 -0.06639 -1.01034 D53 2.19701 -0.00018 0.00000 -0.06610 -0.06610 2.13091 D54 1.11582 0.00022 0.00000 0.00803 0.00803 1.12385 D55 -0.98463 0.00014 0.00000 0.00651 0.00651 -0.97812 D56 -3.07650 0.00031 0.00000 0.00948 0.00948 -3.06702 D57 -1.06457 -0.00022 0.00000 -0.00214 -0.00214 -1.06671 D58 3.11816 -0.00031 0.00000 -0.00366 -0.00366 3.11450 D59 1.02630 -0.00014 0.00000 -0.00069 -0.00069 1.02561 D60 -3.12340 0.00004 0.00000 0.00315 0.00315 -3.12025 D61 1.05933 -0.00005 0.00000 0.00164 0.00163 1.06097 D62 -1.03253 0.00012 0.00000 0.00460 0.00460 -1.02793 D63 1.92321 -0.00002 0.00000 0.00643 0.00643 1.92964 D64 -1.21666 -0.00016 0.00000 -0.00424 -0.00425 -1.22091 D65 -2.18808 0.00036 0.00000 0.01553 0.01554 -2.17254 D66 0.95523 0.00022 0.00000 0.00486 0.00486 0.96009 D67 -0.11171 -0.00003 0.00000 0.00768 0.00768 -0.10403 D68 3.03160 -0.00017 0.00000 -0.00299 -0.00300 3.02860 D69 0.00127 -0.00011 0.00000 -0.00497 -0.00497 -0.00370 D70 3.13598 -0.00002 0.00000 -0.00078 -0.00078 3.13520 D71 -3.13971 -0.00012 0.00000 -0.00525 -0.00524 3.13823 D72 -0.00500 -0.00002 0.00000 -0.00105 -0.00106 -0.00606 D73 -3.13832 0.00002 0.00000 0.00103 0.00103 -3.13729 D74 0.01189 -0.00006 0.00000 -0.00294 -0.00295 0.00894 D75 0.00268 0.00003 0.00000 0.00130 0.00130 0.00398 D76 -3.13030 -0.00006 0.00000 -0.00268 -0.00268 -3.13298 D77 3.13809 0.00011 0.00000 0.00465 0.00465 -3.14045 D78 -0.00155 0.00008 0.00000 0.00352 0.00352 0.00197 D79 0.00323 0.00001 0.00000 0.00055 0.00055 0.00378 D80 -3.13641 -0.00001 0.00000 -0.00058 -0.00058 -3.13699 D81 0.00120 -0.00002 0.00000 -0.00106 -0.00105 0.00015 D82 -3.14144 -0.00002 0.00000 -0.00077 -0.00077 3.14098 D83 3.13397 0.00007 0.00000 0.00305 0.00305 3.13701 D84 -0.00867 0.00008 0.00000 0.00334 0.00333 -0.00534 D85 0.00502 -0.00009 0.00000 -0.00473 -0.00473 0.00029 D86 -3.12278 -0.00007 0.00000 -0.00399 -0.00398 -3.12677 D87 3.13044 0.00000 0.00000 0.00020 0.00019 3.13062 D88 0.00263 0.00001 0.00000 0.00094 0.00093 0.00356 D89 -2.94443 0.00006 0.00000 0.00437 0.00437 -2.94005 D90 0.19943 0.00007 0.00000 0.00508 0.00508 0.20452 D91 0.21389 -0.00002 0.00000 -0.00069 -0.00069 0.21321 D92 -2.92543 -0.00001 0.00000 0.00002 0.00002 -2.92541 D93 3.14106 0.00002 0.00000 0.00079 0.00079 -3.14134 D94 0.00103 -0.00001 0.00000 -0.00024 -0.00024 0.00079 D95 -0.00250 0.00004 0.00000 0.00192 0.00192 -0.00058 D96 3.14066 0.00002 0.00000 0.00089 0.00089 3.14155 D97 3.14002 -0.00001 0.00000 -0.00055 -0.00055 3.13947 D98 -0.00315 0.00001 0.00000 0.00050 0.00049 -0.00265 D99 -0.00054 -0.00002 0.00000 -0.00083 -0.00083 -0.00137 D100 3.13947 0.00001 0.00000 0.00022 0.00022 3.13969 D101 -3.12909 -0.00001 0.00000 -0.00041 -0.00041 -3.12950 D102 0.02756 -0.00006 0.00000 -0.00257 -0.00257 0.02499 D103 0.01024 -0.00002 0.00000 -0.00111 -0.00111 0.00913 D104 -3.11630 -0.00007 0.00000 -0.00327 -0.00327 -3.11957 D105 3.13055 0.00002 0.00000 0.00088 0.00088 3.13143 D106 -0.01077 0.00006 0.00000 0.00281 0.00281 -0.00795 D107 -0.00884 0.00003 0.00000 0.00158 0.00158 -0.00726 D108 3.13303 0.00008 0.00000 0.00351 0.00351 3.13654 D109 -0.00455 -0.00000 0.00000 -0.00011 -0.00011 -0.00466 D110 -3.13937 -0.00002 0.00000 -0.00090 -0.00090 -3.14028 D111 3.12219 0.00005 0.00000 0.00204 0.00204 3.12423 D112 -0.01263 0.00003 0.00000 0.00125 0.00125 -0.01138 D113 0.00179 -0.00002 0.00000 -0.00082 -0.00082 0.00096 D114 -3.13868 0.00001 0.00000 0.00042 0.00042 -3.13826 D115 -3.14009 -0.00006 0.00000 -0.00279 -0.00278 3.14031 D116 0.00263 -0.00003 0.00000 -0.00154 -0.00154 0.00109 D117 -0.00265 0.00002 0.00000 0.00088 0.00088 -0.00177 D118 -3.14073 -0.00001 0.00000 -0.00046 -0.00046 -3.14119 D119 3.13222 0.00003 0.00000 0.00164 0.00164 3.13386 D120 -0.00585 0.00001 0.00000 0.00030 0.00030 -0.00555 D121 0.00402 -0.00001 0.00000 -0.00041 -0.00041 0.00361 D122 -3.14109 0.00002 0.00000 0.00093 0.00093 -3.14016 D123 -3.13869 -0.00003 0.00000 -0.00165 -0.00165 -3.14034 D124 -0.00062 -0.00001 0.00000 -0.00030 -0.00030 -0.00093 Item Value Threshold Converged? Maximum Force 0.002948 0.000002 NO RMS Force 0.000497 0.000001 NO Maximum Displacement 0.352821 0.000006 NO RMS Displacement 0.060715 0.000004 NO Predicted change in Energy=-2.044402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768991 -1.690282 2.617469 2 9 0 -3.552012 -1.100635 1.743313 3 9 0 -6.972415 -0.991059 -1.444266 4 8 0 -0.812754 0.250038 -1.238319 5 7 0 -2.117870 2.031182 0.714151 6 7 0 1.550590 -1.053496 0.264373 7 7 0 -1.808229 2.745010 -0.393576 8 7 0 -3.646575 3.590645 0.596996 9 7 0 8.615266 0.980139 -1.710128 10 6 0 -1.517014 -0.214187 -0.114238 11 6 0 -0.883452 -1.574626 0.313228 12 6 0 -1.383128 0.823465 1.028724 13 6 0 -2.996937 -0.433161 -0.462445 14 6 0 -0.830069 -2.559293 -0.859570 15 6 0 0.487262 -1.404196 0.917080 16 6 0 -3.940953 -0.859638 0.469228 17 6 0 -3.462992 -0.206933 -1.757859 18 6 0 2.658730 -0.981330 1.082637 19 6 0 -5.278378 -1.054478 0.173385 20 6 0 -4.796044 -0.389885 -2.107519 21 6 0 -3.219498 2.543625 1.282668 22 6 0 2.423956 -1.293028 2.392970 23 6 0 -5.683029 -0.810769 -1.130029 24 6 0 3.950605 -0.575390 0.495430 25 6 0 -2.754256 3.667854 -0.420316 26 6 0 5.151120 -0.709561 1.203424 27 6 0 3.980071 -0.039830 -0.798480 28 6 0 6.352703 -0.309950 0.641626 29 6 0 5.176583 0.361054 -1.370868 30 6 0 6.368723 0.228979 -0.650321 31 6 0 7.611380 0.643905 -1.236624 32 1 0 -1.535063 -1.985332 1.089841 33 1 0 -0.328522 1.078901 1.148538 34 1 0 -1.769005 0.436418 1.970461 35 1 0 -0.167879 -2.180478 -1.638564 36 1 0 -1.826908 -2.706035 -1.282049 37 1 0 -0.453807 -3.526206 -0.517565 38 1 0 -1.006321 1.197776 -1.335686 39 1 0 -2.747451 0.117447 -2.503366 40 1 0 -5.975739 -1.383184 0.933256 41 1 0 -5.146674 -0.210552 -3.116620 42 1 0 -3.660703 2.128688 2.177414 43 1 0 3.115054 -1.298869 3.222778 44 1 0 -2.793576 4.419705 -1.195260 45 1 0 5.156007 -1.140318 2.198632 46 1 0 3.050837 0.058873 -1.346640 47 1 0 7.278540 -0.417933 1.195165 48 1 0 5.192435 0.777745 -2.371706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447797 0.000000 3 F 8.770175 4.676732 0.000000 4 O 4.597157 4.268253 6.286825 0.000000 5 N 5.079948 3.595026 6.112227 2.947531 0.000000 6 N 2.559971 5.312818 8.692811 3.089122 4.814056 7 N 5.948131 4.732448 6.459953 2.815928 1.353694 8 N 7.174101 4.830227 6.018303 4.749587 2.186914 9 N 9.350042 12.817899 15.714074 9.468010 11.053598 10 C 3.855761 2.894392 5.668678 1.405363 2.467577 11 C 2.837863 3.064478 6.364339 2.396184 3.832281 12 C 3.670783 2.986110 6.375603 2.406996 1.448234 13 C 5.024782 2.370443 4.132753 2.416485 2.868819 14 C 3.924534 4.038769 6.366289 2.834800 5.020705 15 C 1.747151 4.134071 7.835395 3.012022 4.316215 16 C 5.242946 1.353753 3.587268 3.732657 3.426435 17 C 6.265261 3.614531 3.609605 2.739071 3.595739 18 C 2.535633 6.246923 9.957123 4.353654 5.659233 19 C 6.553507 2.333911 2.343199 4.861735 4.450004 20 C 7.415265 4.108733 2.353275 4.126938 4.582140 21 C 5.967889 3.688277 5.832199 4.172330 1.341415 22 C 1.716717 6.014255 10.154179 5.103293 5.873413 23 C 7.513044 3.589059 1.339316 4.985641 4.918133 24 C 3.983554 7.623802 11.101693 5.135835 6.608210 25 C 7.095845 5.296810 6.367639 4.014975 2.090621 26 C 4.707907 8.728627 12.412478 6.515422 7.783911 27 C 4.970285 8.019869 11.012667 4.821686 6.615287 28 C 6.081703 9.997113 13.504578 7.429101 8.788445 29 C 6.288217 9.382059 12.224228 5.991832 7.768248 30 C 6.761584 10.291664 13.420314 7.205539 8.782481 31 C 8.192725 11.685237 14.676624 8.433336 10.019399 32 H 2.780173 2.297346 6.080714 3.307407 4.075928 33 H 3.321244 3.936372 7.426216 2.572661 2.072992 34 H 3.373854 2.365004 6.385416 3.353419 2.059925 35 H 4.385411 4.904642 6.910440 2.546265 5.203442 36 H 4.793401 3.834855 5.426205 3.125507 5.148854 37 H 3.833313 4.538044 7.055352 3.861133 5.930497 38 H 5.207690 4.609064 6.355869 0.972191 2.476274 39 H 6.469636 4.490581 4.494530 2.315378 3.796204 40 H 6.958611 2.571085 2.607631 5.834345 5.156458 41 H 8.370451 5.191738 2.596014 4.745842 5.373437 42 H 5.865183 3.260182 5.815224 4.827771 2.128610 43 H 2.454305 6.832121 11.119041 6.142326 6.690735 44 H 8.034968 6.299570 6.841131 4.616452 3.131688 45 H 4.441148 8.720005 12.664581 7.026509 8.072879 46 H 4.896991 7.381727 10.078565 3.869834 5.903592 47 H 6.783512 10.865882 14.504647 8.475674 9.722245 48 H 7.109844 9.845154 12.327709 6.133949 8.033317 6 7 8 9 10 6 N 0.000000 7 N 5.113043 0.000000 8 N 6.977765 2.252964 0.000000 9 N 7.612094 10.653513 12.747169 0.000000 10 C 3.202808 2.986584 4.417876 10.326489 0.000000 11 C 2.489683 4.473706 5.864759 10.042233 1.560424 12 C 3.565657 2.428165 3.600954 10.367919 1.549519 13 C 4.646836 3.393898 4.211349 11.764243 1.536025 14 C 3.032855 5.413832 6.919250 10.122519 2.554786 15 C 1.296026 4.919655 6.491494 8.868582 2.548894 16 C 5.498780 4.276263 4.461838 12.876064 2.575368 17 C 5.471937 3.648764 4.472207 12.136546 2.547229 18 C 1.379398 6.001544 7.803568 6.864927 4.411106 19 C 6.829574 5.176822 4.941598 14.167591 3.864799 20 C 6.807791 4.657490 4.947757 13.486962 3.841365 21 C 6.060523 2.200462 1.322420 12.307029 3.529210 22 C 2.313238 6.479350 7.995445 7.767563 4.793874 23 C 7.370787 5.310367 5.148028 14.421689 4.329367 24 C 2.458058 6.706680 8.665063 5.389176 5.513349 25 C 6.425857 1.321863 1.355403 11.753870 4.085914 26 C 3.736833 7.932024 9.811165 4.831582 6.815103 27 C 2.838936 6.436125 8.561159 4.832853 5.542250 28 C 4.873958 8.775262 10.733229 3.509170 7.906512 29 C 4.221705 7.444860 9.599524 3.510400 6.834783 30 C 5.069104 8.559140 10.637800 2.595070 7.916352 31 C 6.470497 9.687848 11.780789 1.159762 9.237080 32 H 3.327307 4.965006 5.982717 10.939060 2.141748 33 H 2.976563 2.709902 4.197920 9.390052 2.163144 34 H 4.018742 3.304512 3.919289 11.030660 2.198353 35 H 2.800784 5.338649 7.099642 9.334788 2.830200 36 H 4.065686 5.523009 6.818371 11.081974 2.769319 37 H 3.277702 6.417008 7.879441 10.196934 3.501793 38 H 3.763802 1.981050 4.053643 9.631330 1.935557 39 H 5.244486 3.498205 4.741705 11.422994 2.707746 40 H 7.563183 6.014201 5.502458 15.015666 4.726948 41 H 7.549503 5.224513 5.521805 13.884775 4.710493 42 H 6.398718 3.228235 2.152961 12.927938 3.916138 43 H 3.355580 7.325959 8.747669 7.731738 5.811046 44 H 7.138503 2.101953 2.151076 11.927170 4.926578 45 H 4.092424 8.385458 10.120905 5.633935 7.122941 46 H 2.466469 5.633311 7.817063 5.651878 4.739055 47 H 5.837784 9.751803 11.652667 3.490297 8.894819 48 H 4.854420 7.536075 9.739287 3.492051 7.148203 11 12 13 14 15 11 C 0.000000 12 C 2.551951 0.000000 13 C 2.524170 2.531220 0.000000 14 C 1.532277 3.913384 3.061611 0.000000 15 C 1.507494 2.910892 3.871129 2.495214 0.000000 16 C 3.143860 3.112610 1.393220 3.785779 4.483994 17 C 3.579667 3.626651 1.395164 3.643186 4.918663 18 C 3.673016 4.426828 5.888492 4.293467 2.218445 19 C 4.427808 4.408088 2.448527 4.808213 5.823915 20 C 4.751001 4.791267 2.438222 4.689634 6.171738 21 C 4.832900 2.528971 3.457775 6.028127 5.427616 22 C 3.917087 4.564493 6.186990 4.771910 2.437497 23 C 5.069754 5.081346 2.793446 5.165433 6.528039 24 C 4.939613 5.539847 7.014706 5.350397 3.586009 25 C 5.614409 3.474228 4.108405 6.532442 6.166178 26 C 6.160912 6.713946 8.321199 6.591819 4.723990 27 C 5.219708 5.731305 6.996162 5.430366 4.123635 28 C 7.353175 7.827998 9.415409 7.674982 5.972993 29 C 6.580810 7.000120 8.262109 6.698487 5.508226 30 C 7.534949 7.953854 9.390917 7.722749 6.302031 31 C 8.915497 9.277134 10.690922 9.036631 7.719211 32 H 1.093803 2.813567 2.637405 2.150965 2.111247 33 H 2.836705 1.091694 3.464396 4.185750 2.623899 34 H 2.752258 1.088840 2.860597 4.226696 3.096483 35 H 2.165316 4.197014 3.527030 1.090334 2.750117 36 H 2.171430 4.241932 2.684525 1.092571 3.447657 37 H 2.164134 4.708958 4.004682 1.092457 2.728873 38 H 3.228038 2.423330 2.717546 3.791216 3.751800 39 H 3.777671 3.851687 2.128560 3.680129 4.947546 40 H 5.133467 5.096125 3.424002 5.574530 6.463056 41 H 5.639115 5.693623 3.422800 5.407766 7.031127 42 H 4.990276 2.865387 3.737983 6.262022 5.592435 43 H 4.952734 5.436157 7.189350 5.815344 3.497517 44 H 6.469630 4.457400 4.912095 7.257716 7.010256 45 H 6.341801 6.927151 8.605342 6.870167 4.848628 46 H 4.571883 5.087927 6.131841 4.706747 3.719801 47 H 8.290588 8.751757 10.408330 8.634633 6.868151 48 H 7.046909 7.402908 8.495728 7.049322 6.141306 16 17 18 19 20 16 C 0.000000 17 C 2.369469 0.000000 18 C 6.629245 6.792908 0.000000 19 C 1.383543 2.782743 7.989354 0.000000 20 C 2.755263 1.390238 8.130225 2.424222 0.000000 21 C 3.572727 4.107269 6.857032 4.291367 4.752299 22 C 6.663383 7.284583 1.367205 8.019314 8.555611 23 C 2.365341 2.384816 8.631913 1.386371 1.385414 24 C 7.896719 7.757222 1.475988 9.247019 9.127630 25 C 4.764212 4.159964 7.292064 5.387401 4.845699 26 C 9.122902 9.122760 2.510070 10.485913 10.488594 27 C 8.063609 7.506499 2.484143 9.364449 8.880109 28 C 10.309764 10.105247 3.780301 11.664288 11.482977 29 C 9.381125 8.666870 3.763146 10.662769 10.027954 30 C 10.427267 9.903499 4.269899 11.746519 11.276456 31 C 11.773995 11.119232 5.705182 13.077403 12.480839 32 H 2.727756 3.871564 4.312305 3.964693 4.837620 33 H 4.155605 4.463789 3.629403 5.477527 5.719965 34 H 2.941228 4.145342 4.733189 4.215205 5.145451 35 H 4.519235 3.842770 4.102757 5.537891 4.984582 36 H 3.308374 3.024678 5.356053 4.093724 3.855090 37 H 4.499392 4.648774 4.327232 5.464736 5.587440 38 H 4.012820 2.861236 4.901978 5.059685 4.180717 39 H 3.348948 1.083052 6.579781 3.865746 2.147281 40 H 2.151692 3.865174 8.645106 1.082481 3.409492 41 H 3.838408 2.163568 8.896751 3.399072 1.083229 42 H 3.453482 4.580457 7.127831 4.094576 5.098320 43 H 7.586975 8.322845 2.211168 8.933544 9.582473 44 H 5.653181 4.708546 8.005475 6.165558 5.289069 45 H 9.264141 9.529542 2.739911 10.629458 10.869656 46 H 7.281907 6.532207 2.671546 8.539663 7.896447 47 H 11.251626 11.142054 4.655397 12.614491 12.518150 48 H 9.704159 8.732859 4.631036 10.930346 10.059964 21 22 23 24 25 21 C 0.000000 22 C 6.913844 0.000000 23 C 4.810618 8.852530 0.000000 24 C 7.858650 2.538961 9.772636 0.000000 25 C 2.092964 7.703168 5.398098 7.987419 0.000000 26 C 8.980910 3.031976 11.083051 1.400176 9.181135 27 C 7.927119 3.765283 9.699473 1.400676 7.696823 28 C 10.009039 4.412335 12.175730 2.421137 9.994365 29 C 9.071882 4.947669 10.925307 2.421367 8.645037 30 C 10.051270 5.209541 12.106028 2.794110 9.752307 31 C 11.281121 6.620803 13.374181 4.229416 10.828528 32 H 4.835902 4.225075 4.849025 5.695070 5.977083 33 H 3.243632 3.840676 6.118289 4.634022 3.879196 34 H 2.649020 4.555262 5.146658 5.992780 4.138684 35 H 6.337438 4.874264 5.705399 4.908376 6.509720 36 H 6.006331 5.794153 4.299396 6.409270 6.498386 37 H 6.908888 4.662598 5.923974 5.397437 7.553544 38 H 3.683102 5.645687 5.093931 5.573887 3.161402 39 H 4.521418 7.259958 3.371239 7.371346 4.116374 40 H 4.810278 8.526064 2.161130 9.968778 6.141913 41 H 5.536536 9.425591 2.143474 9.794922 5.294880 42 H 1.080465 6.984102 4.865120 8.250644 3.152599 43 H 7.658677 1.079922 9.828093 2.942787 8.508188 44 H 3.137071 8.528385 5.975872 8.561155 1.080446 45 H 9.195625 2.743208 11.343425 2.161721 9.620274 46 H 7.239086 4.025581 8.779727 2.145948 6.897965 47 H 10.908129 5.076171 13.174335 3.404346 10.952644 48 H 9.339883 5.886826 11.060780 3.404935 8.678165 26 27 28 29 30 26 C 0.000000 27 C 2.414024 0.000000 28 C 1.385319 2.788593 0.000000 29 C 2.788162 1.385632 2.425621 0.000000 30 C 2.408275 2.408291 1.399939 1.399225 0.000000 31 C 3.720025 3.721003 2.453962 2.454844 1.435308 32 H 6.807755 6.145522 8.076178 7.523750 8.390541 33 H 5.764380 4.858643 6.842853 6.096630 6.986512 34 H 7.056184 6.398884 8.263474 7.707875 8.551850 35 H 6.207434 4.742743 7.156545 5.924046 7.036283 36 H 7.671790 6.408081 8.737722 7.646164 8.728217 37 H 6.504652 5.647390 7.616864 6.894942 7.788836 38 H 6.928137 5.165692 7.767769 6.239363 7.469911 39 H 8.764225 6.941968 9.637761 8.008258 9.303270 40 H 11.150505 10.194198 12.378504 11.520662 12.549603 41 H 11.178387 9.418089 12.098345 10.485419 11.784744 42 H 9.308734 8.481736 10.419880 9.685683 10.592184 43 H 2.927565 4.301621 4.257073 5.301588 5.284087 44 H 9.756087 8.119555 10.459359 8.945776 10.089938 45 H 1.084443 3.402437 2.132102 3.872451 3.385586 46 H 3.391829 1.083374 3.871892 2.147253 3.394431 47 H 2.147331 3.872657 1.084085 3.407282 2.156868 48 H 3.872382 2.147859 3.407268 1.084232 2.155913 31 32 33 34 35 31 C 0.000000 32 H 9.797078 0.000000 33 H 8.301823 3.293738 0.000000 34 H 9.915647 2.587488 1.778575 0.000000 35 H 8.285865 3.058017 4.291538 4.736751 0.000000 36 H 10.015261 2.496087 4.741167 4.522962 1.776427 37 H 9.107915 2.475311 4.898838 4.860289 1.774649 38 H 8.636050 4.036697 2.577773 3.477349 3.493897 39 H 10.449266 4.336208 4.484642 4.590667 3.561254 40 H 13.907814 4.484051 6.164355 4.699294 6.401654 41 H 12.924102 5.821331 6.562686 6.140489 5.554606 42 H 11.870977 4.756713 3.641987 2.546592 6.732787 43 H 6.624016 5.161805 4.670597 5.332311 5.931908 44 H 11.068942 6.915926 4.767688 5.190193 7.117107 45 H 4.584026 6.834756 6.008968 7.105909 6.644530 46 H 4.599230 5.580833 4.322782 5.863154 3.931927 47 H 2.674300 8.952509 7.753069 9.120803 8.160008 48 H 2.675372 8.054573 6.554677 8.211733 6.166162 36 37 38 39 40 36 H 0.000000 37 H 1.772716 0.000000 38 H 3.989484 4.826034 0.000000 39 H 3.211084 4.741351 2.358415 0.000000 40 H 4.885726 6.098292 6.041901 4.948142 0.000000 41 H 4.540256 6.306476 4.722037 2.497986 4.296965 42 H 6.221354 7.037395 4.500468 5.175792 4.386407 43 H 6.833489 5.629207 6.633141 8.316467 9.375049 44 H 7.191533 8.310914 3.687116 4.496965 6.951997 45 H 7.957872 6.673845 7.478795 9.281993 11.206067 46 H 5.607253 5.081603 4.213995 5.912833 9.421069 47 H 9.709850 8.507878 8.812187 10.699824 13.291961 48 H 7.911717 7.337704 6.298758 7.968382 11.845696 41 42 43 44 45 41 H 0.000000 42 H 5.975529 0.000000 43 H 10.470365 7.664973 0.000000 44 H 5.537867 4.168405 9.334508 0.000000 45 H 11.630202 9.403256 2.288996 10.277559 0.000000 46 H 8.390745 7.857981 4.767302 7.293623 4.294037 47 H 13.153723 11.274623 4.714008 11.426477 2.456406 48 H 10.412915 10.044780 6.318709 8.855748 4.956641 46 47 48 46 H 0.000000 47 H 4.955964 0.000000 48 H 2.480722 4.301633 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2801964 0.0628890 0.0597503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6298576956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.5878308249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.008225 -0.009408 -0.009090 Rot= 0.999999 0.000799 0.000166 -0.000597 Ang= 0.12 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 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2404 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3042 1941. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99177367 A.U. after 11 cycles NFock= 11 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 0.000021933 -0.000008135 -0.000248987 2 9 -0.000254846 0.000871896 -0.000298596 3 9 -0.000654608 -0.000111290 -0.000165004 4 8 0.000573424 -0.001044687 0.000221727 5 7 -0.000263328 0.000658514 -0.000342712 6 7 0.000650827 0.000461830 -0.000399139 7 7 0.000185513 -0.000464792 -0.000466283 8 7 -0.001014903 0.001137960 0.000147456 9 7 0.000096330 0.000006539 -0.000019557 10 6 -0.000116788 -0.000869385 -0.000022229 11 6 -0.000040096 0.000477303 0.000097111 12 6 0.000414098 -0.000622338 -0.000568940 13 6 -0.000147442 0.000229538 -0.000153310 14 6 0.000183866 0.000282883 0.000101115 15 6 -0.000257975 0.000082015 0.000347753 16 6 0.000301113 -0.000031981 0.000912988 17 6 0.000234754 0.000435234 0.000529500 18 6 -0.000240031 -0.000406742 -0.000412028 19 6 -0.000408669 -0.000054942 -0.000255446 20 6 -0.000449770 0.000039008 -0.000099419 21 6 0.000525357 -0.000206631 -0.001148697 22 6 -0.000172846 0.000125533 0.000168027 23 6 0.001048973 0.000202148 0.000312696 24 6 -0.000264662 0.000161586 -0.000237137 25 6 -0.000227729 -0.000948861 0.001547740 26 6 -0.000118017 -0.000058437 0.000009634 27 6 -0.000156517 -0.000336454 0.000711578 28 6 0.000210167 0.000147125 -0.000250255 29 6 0.000268017 0.000144004 -0.000192333 30 6 -0.000072233 -0.000111528 0.000264147 31 6 -0.000024858 0.000028536 -0.000080035 32 1 0.000445612 0.000057530 -0.000387534 33 1 0.000058134 -0.000048404 0.000195407 34 1 -0.000448217 -0.000396206 0.000324928 35 1 0.000052532 -0.000021466 -0.000245769 36 1 0.000070893 -0.000016536 -0.000001386 37 1 0.000079894 -0.000010694 -0.000035290 38 1 0.000484158 0.000492060 0.000342504 39 1 -0.000385262 -0.000397459 -0.000287194 40 1 0.000056213 -0.000037760 -0.000019933 41 1 0.000095913 0.000003768 0.000043460 42 1 -0.000053486 0.000243260 -0.000038527 43 1 -0.000167926 0.000018908 0.000055844 44 1 -0.000021759 -0.000098829 0.000123815 45 1 0.000051255 0.000021673 -0.000058318 46 1 -0.000070766 0.000030481 -0.000084285 47 1 -0.000049152 -0.000005777 -0.000021945 48 1 -0.000027089 -0.000049997 0.000082859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547740 RMS 0.000384679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917149 RMS 0.000379707 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.50D-05 DEPred=-2.04D-04 R=-7.35D-02 Trust test=-7.35D-02 RLast= 2.24D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00237 0.00344 0.00582 0.00685 Eigenvalues --- 0.01066 0.01090 0.01231 0.01386 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01745 0.01791 Eigenvalues --- 0.02000 0.02095 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02190 0.02202 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02263 Eigenvalues --- 0.02276 0.02279 0.02290 0.02374 0.02429 Eigenvalues --- 0.02484 0.02543 0.02566 0.03739 0.04506 Eigenvalues --- 0.04812 0.04982 0.05410 0.05614 0.05675 Eigenvalues --- 0.05769 0.06383 0.07004 0.09211 0.12611 Eigenvalues --- 0.14545 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16869 Eigenvalues --- 0.16960 0.17931 0.18304 0.21804 0.22002 Eigenvalues --- 0.22346 0.22537 0.23300 0.23631 0.23807 Eigenvalues --- 0.23901 0.23991 0.24531 0.24644 0.24833 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26105 0.27300 0.28301 0.28927 Eigenvalues --- 0.29244 0.29992 0.31769 0.32890 0.34244 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34981 Eigenvalues --- 0.35128 0.35388 0.35485 0.35492 0.35527 Eigenvalues --- 0.35615 0.35631 0.35716 0.35931 0.35990 Eigenvalues --- 0.36035 0.38494 0.40075 0.41921 0.42553 Eigenvalues --- 0.42976 0.43213 0.44501 0.45667 0.45820 Eigenvalues --- 0.46793 0.46879 0.47318 0.47451 0.47597 Eigenvalues --- 0.47798 0.48099 0.48253 0.49409 0.51714 Eigenvalues --- 0.52940 0.53413 0.54906 0.56347 0.58317 Eigenvalues --- 0.61083 0.65356 1.28065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.84237177D-04. DidBck=T Rises=T En-DIIS coefs: 0.49096 0.50904 Iteration 1 RMS(Cart)= 0.04724532 RMS(Int)= 0.00077579 Iteration 2 RMS(Cart)= 0.00132648 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30164 -0.00033 0.00118 -0.00267 -0.00149 3.30015 R2 3.24413 -0.00028 0.00115 -0.00253 -0.00138 3.24274 R3 2.55822 -0.00051 0.00121 -0.00267 -0.00146 2.55676 R4 2.53094 0.00068 -0.00175 0.00379 0.00204 2.53298 R5 2.65575 -0.00010 -0.00217 0.00389 0.00172 2.65747 R6 1.83718 0.00035 0.00002 0.00027 0.00029 1.83747 R7 2.55811 -0.00069 -0.00115 0.00154 0.00039 2.55850 R8 2.73677 0.00076 -0.00061 0.00205 0.00144 2.73821 R9 2.53491 0.00015 0.00167 -0.00295 -0.00128 2.53363 R10 2.44914 0.00042 -0.00151 0.00308 0.00157 2.45071 R11 2.60668 -0.00037 -0.00134 0.00213 0.00079 2.60747 R12 2.49796 0.00035 0.00057 -0.00078 -0.00022 2.49774 R13 2.49901 -0.00014 -0.00251 0.00451 0.00200 2.50101 R14 2.56134 -0.00044 -0.00124 0.00190 0.00065 2.56199 R15 2.19163 0.00009 -0.00043 0.00082 0.00039 2.19203 R16 2.94877 -0.00092 -0.00105 0.00032 -0.00073 2.94804 R17 2.92817 -0.00076 -0.00078 0.00016 -0.00063 2.92754 R18 2.90267 0.00026 -0.00018 0.00077 0.00058 2.90325 R19 2.89558 -0.00000 -0.00037 0.00067 0.00030 2.89588 R20 2.84875 -0.00040 -0.00099 0.00123 0.00024 2.84899 R21 2.06699 -0.00056 0.00070 -0.00206 -0.00136 2.06563 R22 2.06300 0.00007 0.00026 -0.00039 -0.00013 2.06287 R23 2.05761 0.00058 0.00054 -0.00022 0.00033 2.05794 R24 2.63280 0.00023 -0.00034 0.00087 0.00053 2.63334 R25 2.63648 0.00003 -0.00055 0.00106 0.00051 2.63699 R26 2.06043 0.00020 -0.00003 0.00033 0.00029 2.06073 R27 2.06466 -0.00006 0.00011 -0.00030 -0.00018 2.06448 R28 2.06444 0.00003 0.00017 -0.00028 -0.00011 2.06434 R29 2.61452 0.00018 -0.00007 0.00032 0.00024 2.61476 R30 2.62717 0.00016 -0.00021 0.00054 0.00033 2.62750 R31 2.04667 -0.00018 0.00012 -0.00045 -0.00033 2.04634 R32 2.58364 0.00023 0.00014 -0.00005 0.00009 2.58373 R33 2.78921 -0.00020 -0.00050 0.00066 0.00016 2.78937 R34 2.61986 -0.00027 -0.00003 -0.00022 -0.00025 2.61961 R35 2.04559 -0.00004 -0.00015 0.00023 0.00008 2.04567 R36 2.61805 -0.00021 -0.00011 -0.00003 -0.00014 2.61792 R37 2.04701 -0.00007 -0.00014 0.00017 0.00003 2.04703 R38 2.04178 -0.00011 0.00006 -0.00026 -0.00019 2.04159 R39 2.04076 -0.00006 -0.00024 0.00035 0.00012 2.04087 R40 2.64595 0.00007 -0.00093 0.00177 0.00085 2.64679 R41 2.64689 -0.00052 -0.00123 0.00173 0.00050 2.64739 R42 2.04175 -0.00015 -0.00031 0.00037 0.00006 2.04181 R43 2.61787 0.00022 0.00018 -0.00012 0.00006 2.61794 R44 2.04930 -0.00006 0.00045 -0.00092 -0.00046 2.04884 R45 2.61847 0.00026 0.00034 -0.00038 -0.00004 2.61843 R46 2.04728 0.00011 0.00052 -0.00081 -0.00029 2.04698 R47 2.64550 -0.00023 -0.00090 0.00142 0.00053 2.64603 R48 2.04862 -0.00005 0.00009 -0.00024 -0.00015 2.04848 R49 2.64415 -0.00006 -0.00057 0.00099 0.00042 2.64457 R50 2.04890 -0.00010 0.00002 -0.00017 -0.00015 2.04875 R51 2.71234 0.00011 0.00086 -0.00145 -0.00059 2.71175 A1 1.56108 -0.00009 -0.00134 0.00228 0.00093 1.56202 A2 1.87795 0.00005 -0.00005 0.00025 0.00020 1.87815 A3 2.09606 0.00057 -0.00033 0.00164 0.00131 2.09737 A4 1.91051 -0.00016 -0.00079 0.00103 0.00024 1.91075 A5 2.26942 -0.00042 0.00085 -0.00243 -0.00158 2.26784 A6 1.95467 -0.00039 0.00041 -0.00144 -0.00103 1.95364 A7 1.79363 -0.00064 -0.00210 0.00259 0.00048 1.79411 A8 1.79431 -0.00130 -0.00287 0.00264 -0.00023 1.79408 A9 1.87930 -0.00149 -0.00223 -0.00008 -0.00231 1.87699 A10 1.90232 0.00076 -0.00045 0.00200 0.00156 1.90388 A11 1.92686 0.00090 0.00198 0.00102 0.00300 1.92987 A12 1.92483 0.00035 0.00005 -0.00066 -0.00061 1.92422 A13 1.90604 0.00142 0.00073 0.00329 0.00401 1.91006 A14 1.92403 -0.00192 -0.00013 -0.00543 -0.00556 1.91847 A15 1.94414 0.00008 -0.00151 0.00258 0.00107 1.94521 A16 1.96097 -0.00037 -0.00253 0.00273 0.00020 1.96117 A17 1.85458 0.00021 0.00112 -0.00027 0.00084 1.85542 A18 1.92577 0.00006 -0.00107 0.00124 0.00018 1.92595 A19 1.89959 0.00002 0.00327 -0.00470 -0.00144 1.89815 A20 1.87520 0.00001 0.00112 -0.00211 -0.00099 1.87420 A21 1.93306 -0.00018 0.00047 -0.00138 -0.00091 1.93215 A22 1.89528 0.00037 0.00161 0.00003 0.00164 1.89692 A23 1.88021 -0.00016 0.00005 -0.00244 -0.00239 1.87782 A24 1.89770 0.00015 -0.00186 0.00517 0.00332 1.90102 A25 1.94906 -0.00018 -0.00097 -0.00039 -0.00136 1.94770 A26 1.90774 0.00002 0.00080 -0.00108 -0.00027 1.90746 A27 2.14704 -0.00098 0.00079 -0.00335 -0.00257 2.14446 A28 2.10507 0.00109 -0.00067 0.00325 0.00256 2.10764 A29 2.03108 -0.00011 -0.00012 0.00009 -0.00004 2.03103 A30 1.92275 0.00019 -0.00272 0.00556 0.00285 1.92560 A31 1.92889 0.00002 0.00012 -0.00017 -0.00005 1.92884 A32 1.91894 -0.00000 0.00076 -0.00140 -0.00064 1.91830 A33 1.90129 -0.00011 0.00073 -0.00168 -0.00094 1.90035 A34 1.89863 -0.00009 0.00040 -0.00100 -0.00061 1.89803 A35 1.89275 -0.00001 0.00076 -0.00144 -0.00068 1.89207 A36 1.98466 0.00029 0.00072 -0.00076 -0.00004 1.98463 A37 2.11525 -0.00040 0.00040 -0.00151 -0.00111 2.11415 A38 2.18324 0.00011 -0.00111 0.00221 0.00111 2.18435 A39 2.08195 -0.00007 0.00019 -0.00052 -0.00034 2.08162 A40 2.04194 0.00006 -0.00018 0.00041 0.00021 2.04215 A41 2.15929 0.00002 -0.00001 0.00010 0.00009 2.15938 A42 2.13235 -0.00002 -0.00011 0.00019 0.00008 2.13243 A43 2.05668 0.00049 -0.00175 0.00463 0.00287 2.05955 A44 2.09415 -0.00047 0.00185 -0.00482 -0.00297 2.09117 A45 2.00276 0.00015 -0.00026 0.00073 0.00048 2.00324 A46 2.07320 -0.00030 -0.00214 0.00338 0.00124 2.07444 A47 2.20718 0.00014 0.00237 -0.00409 -0.00172 2.20546 A48 2.04702 -0.00005 0.00058 -0.00120 -0.00062 2.04640 A49 2.11229 -0.00000 0.00030 -0.00058 -0.00028 2.11201 A50 2.12388 0.00006 -0.00089 0.00178 0.00089 2.12477 A51 2.06737 0.00002 0.00081 -0.00148 -0.00068 2.06670 A52 2.12103 -0.00009 0.00056 -0.00126 -0.00070 2.12033 A53 2.09478 0.00007 -0.00136 0.00274 0.00138 2.09616 A54 1.92616 0.00089 0.00232 -0.00245 -0.00013 1.92603 A55 2.14078 -0.00023 -0.00049 0.00063 0.00013 2.14091 A56 2.21625 -0.00066 -0.00182 0.00181 -0.00002 2.21622 A57 1.92158 0.00004 0.00046 -0.00081 -0.00035 1.92122 A58 2.11203 -0.00018 0.00046 -0.00131 -0.00085 2.11118 A59 2.24949 0.00014 -0.00091 0.00212 0.00122 2.25070 A60 2.06908 -0.00007 0.00038 -0.00081 -0.00043 2.06865 A61 2.08486 -0.00007 0.00076 -0.00151 -0.00075 2.08411 A62 2.12925 0.00014 -0.00115 0.00233 0.00118 2.13042 A63 2.12108 0.00033 0.00212 -0.00327 -0.00115 2.11993 A64 2.08413 -0.00025 -0.00199 0.00322 0.00122 2.08535 A65 2.07797 -0.00008 -0.00013 0.00006 -0.00007 2.07790 A66 2.00007 0.00121 0.00340 -0.00379 -0.00039 1.99968 A67 2.12512 -0.00058 -0.00127 0.00118 -0.00008 2.12504 A68 2.15798 -0.00063 -0.00213 0.00261 0.00048 2.15846 A69 2.10713 0.00004 0.00018 -0.00026 -0.00007 2.10705 A70 2.10130 0.00003 -0.00078 0.00154 0.00076 2.10206 A71 2.07469 -0.00007 0.00058 -0.00127 -0.00068 2.07401 A72 2.10643 0.00010 -0.00077 0.00160 0.00083 2.10726 A73 2.07624 -0.00001 -0.00198 0.00367 0.00170 2.07794 A74 2.10051 -0.00009 0.00275 -0.00527 -0.00253 2.09798 A75 2.08889 -0.00000 0.00090 -0.00164 -0.00074 2.08815 A76 2.10013 -0.00001 0.00118 -0.00222 -0.00104 2.09909 A77 2.09415 0.00001 -0.00208 0.00386 0.00178 2.09593 A78 2.08941 0.00001 0.00178 -0.00327 -0.00149 2.08792 A79 2.10033 -0.00003 0.00030 -0.00064 -0.00034 2.09999 A80 2.09344 0.00002 -0.00208 0.00391 0.00183 2.09527 A81 2.09650 -0.00007 -0.00197 0.00352 0.00155 2.09805 A82 2.09228 0.00008 0.00064 -0.00103 -0.00040 2.09188 A83 2.09440 -0.00001 0.00133 -0.00248 -0.00115 2.09325 A84 3.14174 -0.00007 -0.00077 -0.00047 -0.00123 3.14051 A85 3.14052 0.00003 0.00018 0.00046 0.00064 3.14116 D1 0.00645 0.00003 0.00026 0.00031 0.00058 0.00703 D2 3.14004 0.00004 0.00512 -0.00803 -0.00292 3.13713 D3 -0.00356 -0.00009 -0.00147 0.00048 -0.00100 -0.00455 D4 3.12484 -0.00004 -0.00114 0.00099 -0.00015 3.12469 D5 -2.83697 0.00085 0.01192 -0.00788 0.00404 -2.83293 D6 -0.74889 0.00084 0.01044 -0.00760 0.00285 -0.74604 D7 1.36684 -0.00048 0.01125 -0.01239 -0.00114 1.36569 D8 3.03335 0.00004 0.00056 0.00048 0.00105 3.03440 D9 0.00793 0.00017 0.00267 -0.00131 0.00136 0.00929 D10 -1.04163 -0.00011 0.00219 -0.00175 0.00045 -1.04119 D11 1.04101 0.00020 0.00121 0.00378 0.00499 1.04600 D12 3.10532 0.00034 0.00307 0.00117 0.00423 3.10955 D13 1.95676 -0.00022 -0.00056 0.00082 0.00026 1.95702 D14 -2.24379 0.00009 -0.00154 0.00635 0.00481 -2.23898 D15 -0.17947 0.00023 0.00032 0.00373 0.00405 -0.17543 D16 -0.01396 -0.00020 -0.00286 0.00118 -0.00167 -0.01563 D17 3.13053 0.00001 -0.00314 0.00538 0.00224 3.13278 D18 -3.02422 -0.00015 -0.00035 -0.00125 -0.00159 -3.02580 D19 0.12027 0.00005 -0.00063 0.00295 0.00232 0.12260 D20 -0.00740 0.00005 0.00103 -0.00100 0.00002 -0.00738 D21 -3.14062 0.00004 -0.00405 0.00774 0.00369 -3.13693 D22 0.00464 -0.00012 -0.00225 0.00142 -0.00083 0.00380 D23 -3.12662 -0.00003 0.00000 -0.00033 -0.00032 -3.12695 D24 0.00046 -0.00010 -0.00176 0.00111 -0.00064 -0.00018 D25 3.13541 -0.00005 -0.00148 0.00177 0.00030 3.13571 D26 0.01319 0.00012 0.00162 -0.00044 0.00118 0.01437 D27 -3.13145 -0.00010 0.00192 -0.00487 -0.00294 -3.13439 D28 -0.00850 -0.00001 0.00014 -0.00044 -0.00031 -0.00881 D29 3.13988 -0.00006 -0.00015 -0.00111 -0.00127 3.13861 D30 -0.93314 -0.00004 0.02240 -0.02000 0.00241 -0.93073 D31 1.23773 -0.00017 0.01795 -0.01433 0.00363 1.24136 D32 -2.99945 -0.00024 0.01862 -0.01558 0.00305 -2.99640 D33 -3.00686 -0.00027 0.02424 -0.02199 0.00225 -3.00461 D34 -0.83599 -0.00040 0.01979 -0.01632 0.00347 -0.83252 D35 1.21001 -0.00047 0.02046 -0.01757 0.00289 1.21291 D36 1.15948 0.00098 0.02390 -0.01695 0.00695 1.16642 D37 -2.95283 0.00084 0.01945 -0.01128 0.00817 -2.94467 D38 -0.90683 0.00078 0.02012 -0.01253 0.00759 -0.89924 D39 1.21220 0.00099 0.01419 0.01200 0.02619 1.23839 D40 -0.86898 0.00055 0.01309 0.00956 0.02265 -0.84634 D41 -2.97542 0.00054 0.01392 0.00772 0.02165 -2.95377 D42 -3.01137 -0.00016 0.01124 0.01272 0.02395 -2.98742 D43 1.19064 -0.00060 0.01014 0.01028 0.02041 1.21105 D44 -0.91580 -0.00061 0.01097 0.00844 0.01941 -0.89639 D45 -0.90526 0.00059 0.01210 0.01286 0.02496 -0.88030 D46 -2.98644 0.00015 0.01100 0.01042 0.02142 -2.96502 D47 1.19031 0.00014 0.01183 0.00858 0.02042 1.21073 D48 -3.11311 0.00057 0.03315 0.03820 0.07135 -3.04177 D49 0.02813 0.00024 0.03300 0.02761 0.06061 0.08874 D50 1.10700 0.00098 0.03424 0.03568 0.06992 1.17692 D51 -2.03494 0.00066 0.03410 0.02509 0.05918 -1.97576 D52 -1.01034 0.00085 0.03379 0.03783 0.07162 -0.93871 D53 2.13091 0.00053 0.03365 0.02724 0.06089 2.19179 D54 1.12385 -0.00026 -0.00409 0.00184 -0.00225 1.12160 D55 -0.97812 -0.00026 -0.00331 0.00042 -0.00289 -0.98101 D56 -3.06702 -0.00026 -0.00482 0.00321 -0.00161 -3.06863 D57 -1.06671 0.00011 0.00109 -0.00453 -0.00344 -1.07015 D58 3.11450 0.00012 0.00186 -0.00594 -0.00408 3.11042 D59 1.02561 0.00012 0.00035 -0.00315 -0.00280 1.02281 D60 -3.12025 0.00005 -0.00161 0.00013 -0.00148 -3.12172 D61 1.06097 0.00006 -0.00083 -0.00129 -0.00212 1.05885 D62 -1.02793 0.00006 -0.00234 0.00150 -0.00084 -1.02877 D63 1.92964 0.00002 -0.00327 0.00469 0.00142 1.93106 D64 -1.22091 0.00003 0.00216 -0.00467 -0.00250 -1.22341 D65 -2.17254 -0.00010 -0.00791 0.01103 0.00311 -2.16943 D66 0.96009 -0.00009 -0.00247 0.00167 -0.00081 0.95928 D67 -0.10403 -0.00003 -0.00391 0.00480 0.00089 -0.10314 D68 3.02860 -0.00002 0.00153 -0.00455 -0.00303 3.02557 D69 -0.00370 0.00031 0.00253 -0.00058 0.00196 -0.00174 D70 3.13520 -0.00013 0.00040 -0.00561 -0.00519 3.13001 D71 3.13823 0.00062 0.00267 0.00959 0.01226 -3.13270 D72 -0.00606 0.00018 0.00054 0.00456 0.00510 -0.00095 D73 -3.13729 0.00012 -0.00053 0.00550 0.00499 -3.13230 D74 0.00894 0.00035 0.00150 0.00688 0.00840 0.01734 D75 0.00398 -0.00018 -0.00066 -0.00441 -0.00508 -0.00110 D76 -3.13298 0.00004 0.00137 -0.00303 -0.00166 -3.13465 D77 -3.14045 -0.00050 -0.00236 -0.00646 -0.00882 3.13392 D78 0.00197 -0.00039 -0.00179 -0.00511 -0.00690 -0.00493 D79 0.00378 -0.00006 -0.00028 -0.00153 -0.00181 0.00196 D80 -3.13699 0.00004 0.00029 -0.00019 0.00010 -3.13689 D81 0.00015 0.00007 0.00054 0.00133 0.00187 0.00202 D82 3.14098 0.00011 0.00039 0.00213 0.00252 -3.13969 D83 3.13701 -0.00016 -0.00155 -0.00005 -0.00159 3.13542 D84 -0.00534 -0.00012 -0.00169 0.00074 -0.00094 -0.00628 D85 0.00029 0.00014 0.00241 -0.00116 0.00124 0.00154 D86 -3.12677 0.00009 0.00203 -0.00169 0.00034 -3.12643 D87 3.13062 0.00004 -0.00010 0.00080 0.00071 3.13134 D88 0.00356 -0.00001 -0.00047 0.00028 -0.00020 0.00337 D89 -2.94005 -0.00002 -0.00223 0.00355 0.00132 -2.93873 D90 0.20452 -0.00006 -0.00259 0.00341 0.00082 0.20534 D91 0.21321 0.00008 0.00035 0.00153 0.00188 0.21508 D92 -2.92541 0.00005 -0.00001 0.00139 0.00138 -2.92403 D93 -3.14134 0.00000 -0.00040 0.00088 0.00047 -3.14086 D94 0.00079 -0.00006 0.00012 -0.00188 -0.00176 -0.00097 D95 -0.00058 -0.00010 -0.00098 -0.00048 -0.00146 -0.00204 D96 3.14155 -0.00016 -0.00045 -0.00323 -0.00369 3.13786 D97 3.13947 -0.00001 0.00028 -0.00081 -0.00053 3.13894 D98 -0.00265 0.00006 -0.00025 0.00197 0.00172 -0.00094 D99 -0.00137 -0.00004 0.00042 -0.00159 -0.00117 -0.00254 D100 3.13969 0.00002 -0.00011 0.00119 0.00108 3.14077 D101 -3.12950 -0.00003 0.00021 -0.00110 -0.00089 -3.13038 D102 0.02499 -0.00002 0.00131 -0.00287 -0.00156 0.02343 D103 0.00913 0.00000 0.00056 -0.00096 -0.00039 0.00874 D104 -3.11957 0.00001 0.00167 -0.00273 -0.00106 -3.12063 D105 3.13143 0.00003 -0.00045 0.00154 0.00109 3.13252 D106 -0.00795 0.00002 -0.00143 0.00316 0.00173 -0.00622 D107 -0.00726 0.00000 -0.00080 0.00141 0.00061 -0.00666 D108 3.13654 -0.00001 -0.00179 0.00304 0.00125 3.13779 D109 -0.00466 -0.00000 0.00006 -0.00022 -0.00016 -0.00483 D110 -3.14028 0.00001 0.00046 -0.00061 -0.00015 -3.14043 D111 3.12423 -0.00002 -0.00104 0.00154 0.00051 3.12474 D112 -0.01138 0.00000 -0.00064 0.00116 0.00052 -0.01086 D113 0.00096 0.00000 0.00042 -0.00068 -0.00026 0.00070 D114 -3.13826 -0.00001 -0.00021 0.00008 -0.00013 -3.13839 D115 3.14031 0.00001 0.00142 -0.00232 -0.00090 3.13941 D116 0.00109 -0.00001 0.00079 -0.00156 -0.00077 0.00031 D117 -0.00177 0.00001 -0.00045 0.00096 0.00051 -0.00126 D118 -3.14119 0.00003 0.00024 0.00015 0.00039 -3.14080 D119 3.13386 -0.00001 -0.00083 0.00132 0.00049 3.13435 D120 -0.00555 0.00001 -0.00015 0.00052 0.00036 -0.00519 D121 0.00361 -0.00001 0.00021 -0.00051 -0.00030 0.00331 D122 -3.14016 -0.00003 -0.00047 0.00030 -0.00018 -3.14034 D123 -3.14034 0.00001 0.00084 -0.00127 -0.00043 -3.14077 D124 -0.00093 -0.00001 0.00015 -0.00047 -0.00031 -0.00124 Item Value Threshold Converged? Maximum Force 0.001917 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.314786 0.000006 NO RMS Displacement 0.047460 0.000004 NO Predicted change in Energy=-1.980576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772616 -1.698713 2.598316 2 9 0 -3.565765 -0.934057 1.771722 3 9 0 -6.981386 -0.953172 -1.422930 4 8 0 -0.806656 0.251439 -1.254584 5 7 0 -2.139609 2.015133 0.719520 6 7 0 1.560071 -1.050704 0.250325 7 7 0 -1.864556 2.740534 -0.390067 8 7 0 -3.699738 3.545830 0.639040 9 7 0 8.640499 0.974963 -1.682520 10 6 0 -1.510860 -0.214202 -0.129913 11 6 0 -0.875077 -1.574607 0.292928 12 6 0 -1.376166 0.819752 1.015851 13 6 0 -2.993583 -0.426972 -0.471349 14 6 0 -0.818593 -2.556244 -0.882469 15 6 0 0.494469 -1.403857 0.899646 16 6 0 -3.947477 -0.773027 0.483733 17 6 0 -3.455227 -0.265711 -1.778298 18 6 0 2.666270 -0.984220 1.072391 19 6 0 -5.288997 -0.955971 0.198415 20 6 0 -4.792113 -0.440159 -2.118231 21 6 0 -3.240073 2.502137 1.310613 22 6 0 2.427757 -1.301487 2.380760 23 6 0 -5.687257 -0.783040 -1.118071 24 6 0 3.961274 -0.577315 0.492583 25 6 0 -2.827809 3.645600 -0.394323 26 6 0 5.158418 -0.719358 1.205616 27 6 0 3.998497 -0.033764 -0.798076 28 6 0 6.363823 -0.320149 0.651691 29 6 0 5.198408 0.366812 -1.363472 30 6 0 6.386457 0.226050 -0.637404 31 6 0 7.632619 0.640186 -1.216009 32 1 0 -1.525647 -1.990066 1.066867 33 1 0 -0.325011 1.093849 1.123520 34 1 0 -1.742568 0.421012 1.960682 35 1 0 -0.158833 -2.175395 -1.662751 36 1 0 -1.815149 -2.706253 -1.304219 37 1 0 -0.438943 -3.522429 -0.542335 38 1 0 -0.997111 1.200283 -1.348818 39 1 0 -2.735033 -0.003160 -2.543156 40 1 0 -5.993595 -1.220613 0.976463 41 1 0 -5.137983 -0.313790 -3.136967 42 1 0 -3.655175 2.075285 2.212095 43 1 0 3.115807 -1.312328 3.213126 44 1 0 -2.895677 4.400202 -1.164652 45 1 0 5.158057 -1.155155 2.198372 46 1 0 3.073105 0.072809 -1.350933 47 1 0 7.286099 -0.434490 1.209726 48 1 0 5.219020 0.789349 -2.361683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.482132 0.000000 3 F 8.766459 4.676819 0.000000 4 O 4.598047 4.263404 6.293387 0.000000 5 N 5.079723 3.440752 6.069904 2.963860 0.000000 6 N 2.559895 5.348125 8.704354 3.092204 4.827746 7 N 5.965906 4.590214 6.394702 2.839390 1.353900 8 N 7.165609 4.622803 5.938178 4.775850 2.187125 9 N 9.347603 12.828446 15.742566 9.484480 11.093353 10 C 3.855032 2.890855 5.669623 1.406275 2.467143 11 C 2.836391 3.136389 6.373174 2.394560 3.829785 12 C 3.669350 2.905431 6.364700 2.408775 1.448997 13 C 5.022393 2.369788 4.133396 2.419990 2.848037 14 C 3.922139 4.150081 6.390771 2.832260 5.020850 15 C 1.746364 4.179321 7.841293 3.012248 4.319757 16 C 5.254298 1.352979 3.587815 3.733100 3.331339 17 C 6.251633 3.614076 3.610080 2.748936 3.629352 18 C 2.534733 6.271350 9.965182 4.359229 5.676011 19 C 6.561581 2.333518 2.343704 4.864198 4.360923 20 C 7.402432 4.108480 2.353623 4.136189 4.595331 21 C 5.950378 3.482259 5.780038 4.191347 1.340740 22 C 1.715987 6.035580 10.154868 5.107713 5.883920 23 C 7.508659 3.588097 1.340393 4.990896 4.877737 24 C 3.982359 7.643283 11.115406 5.145151 6.632726 25 C 7.104973 5.119531 6.281634 4.042949 2.091098 26 C 4.704680 8.745167 12.423315 6.525116 7.808645 27 C 4.971301 8.039430 11.036013 4.835208 6.646609 28 C 6.078765 10.011397 13.520332 7.441530 8.818532 29 C 6.288862 9.398533 12.251255 6.007159 7.803993 30 C 6.759423 10.305166 13.442724 7.219586 8.816794 31 C 8.190187 11.696520 14.702066 8.448312 10.056500 32 H 2.777091 2.402926 6.085995 3.306120 4.066843 33 H 3.343384 3.877506 7.414987 2.568465 2.074788 34 H 3.350517 2.279466 6.386112 3.353001 2.058967 35 H 4.387655 4.994368 6.935313 2.544759 5.211450 36 H 4.789723 3.958124 5.456866 3.125294 5.147065 37 H 3.828512 4.672423 7.083790 3.858055 5.928670 38 H 5.207301 4.570684 6.360377 0.972346 2.499460 39 H 6.450833 4.491643 4.493210 2.333212 3.882408 40 H 6.974281 2.570780 2.608514 5.835139 5.038778 41 H 8.351447 5.191515 2.597087 4.756390 5.411712 42 H 5.830743 3.042707 5.783480 4.843381 2.127989 43 H 2.453125 6.845738 11.116443 6.147480 6.701452 44 H 8.050657 6.125817 6.739312 4.645894 3.132139 45 H 4.437060 8.737046 12.669676 7.034146 8.092815 46 H 4.901745 7.405359 10.106958 3.885065 5.935637 47 H 6.778783 10.877884 14.517611 8.487403 9.751150 48 H 7.110736 9.860407 12.359917 6.150105 8.071294 6 7 8 9 10 6 N 0.000000 7 N 5.148947 0.000000 8 N 6.996057 2.252877 0.000000 9 N 7.613914 10.730511 12.817194 0.000000 10 C 3.205453 2.987180 4.418180 10.338026 0.000000 11 C 2.491232 4.479508 5.858103 10.047333 1.560037 12 C 3.564565 2.429925 3.601732 10.374916 1.549187 13 C 4.652485 3.363689 4.185066 11.780672 1.536333 14 C 3.034454 5.421472 6.917463 10.128372 2.555530 15 C 1.296859 4.940074 6.492972 8.870410 2.548845 16 C 5.519481 4.176984 4.328744 12.892063 2.574093 17 C 5.466694 3.673544 4.520083 12.159566 2.549587 18 C 1.379815 6.044912 7.825292 6.864353 4.414394 19 C 6.849919 5.073189 4.794383 14.187927 3.864239 20 C 6.806839 4.655528 4.968293 13.513973 3.843317 21 C 6.065333 2.200270 1.323480 12.346623 3.527575 22 C 2.313985 6.514550 8.004765 7.764704 4.795661 23 C 7.380238 5.249629 5.077085 14.446237 4.329241 24 C 2.459382 6.762211 8.701315 5.388487 5.519384 25 C 6.459438 1.321749 1.355748 11.845415 4.086850 26 C 3.737710 7.989946 9.847831 4.830832 6.820417 27 C 2.842399 6.499123 8.610552 4.831973 5.552658 28 C 4.875535 8.840774 10.780595 3.508434 7.914086 29 C 4.225067 7.514488 9.658841 3.509934 6.846423 30 C 5.070716 8.629196 10.694932 2.594965 7.925842 31 C 6.471869 9.761659 11.845095 1.159970 9.247312 32 H 3.327280 4.961460 5.962873 10.940797 2.141540 33 H 2.985818 2.715274 4.199490 9.395125 2.165255 34 H 3.999836 3.304706 3.916853 11.017616 2.197219 35 H 2.807031 5.356825 7.111165 9.346304 2.832639 36 H 4.068115 5.523188 6.812964 11.091215 2.771625 37 H 3.276246 6.424971 7.873291 10.196216 3.501922 38 H 3.763427 2.010979 4.093576 9.646018 1.936603 39 H 5.229608 3.594632 4.863369 11.449898 2.714200 40 H 7.590389 5.882776 5.300436 15.034874 4.725658 41 H 7.541930 5.252588 5.587795 13.914844 4.712570 42 H 6.388986 3.228021 2.153832 12.944587 3.914696 43 H 3.356628 7.362928 8.756670 7.727955 5.812730 44 H 7.181102 2.101830 2.151690 12.045074 4.927588 45 H 4.092835 8.437624 10.148463 5.632595 7.126061 46 H 2.472970 5.693902 7.867227 5.649753 4.752472 47 H 5.838456 9.817057 11.698600 3.490851 8.901104 48 H 4.857602 7.607329 9.805446 3.493169 7.160949 11 12 13 14 15 11 C 0.000000 12 C 2.550816 0.000000 13 C 2.527696 2.526286 0.000000 14 C 1.532436 3.913037 3.071384 0.000000 15 C 1.507621 2.908129 3.873040 2.495609 0.000000 16 C 3.180971 3.071113 1.393502 3.851791 4.505754 17 C 3.558139 3.648013 1.395434 3.605675 4.905799 18 C 3.673862 4.427053 5.893012 4.293833 2.218706 19 C 4.458063 4.373973 2.448948 4.869671 5.843013 20 C 4.737492 4.804013 2.438669 4.668381 6.163136 21 C 4.821693 2.528132 3.437415 6.021660 5.419638 22 C 3.916932 4.564259 6.187910 4.770940 2.437577 23 C 5.076866 5.070313 2.793011 5.186873 6.532253 24 C 4.942140 5.542010 7.022948 5.352948 3.587145 25 C 5.615695 3.475814 4.076673 6.537439 6.181335 26 C 6.161779 6.716075 8.327834 6.592337 4.723831 27 C 5.226491 5.736359 7.010745 5.438233 4.127666 28 C 7.355546 7.831949 9.425162 7.677296 5.973711 29 C 6.587867 7.006522 8.278568 6.706706 5.512169 30 C 7.539082 7.958897 9.404210 7.727481 6.303542 31 C 8.919815 9.282869 10.705583 9.041647 7.720576 32 H 1.093083 2.814254 2.638978 2.149511 2.110088 33 H 2.848352 1.091626 3.460893 4.194138 2.638219 34 H 2.741612 1.089012 2.863370 4.219158 3.075756 35 H 2.167633 4.198537 3.537263 1.090490 2.754624 36 H 2.171460 4.243601 2.697684 1.092474 3.447839 37 H 2.163767 4.707533 4.014109 1.092400 2.727437 38 H 3.226489 2.424901 2.720994 3.789570 3.749926 39 H 3.737947 3.897466 2.130458 3.598453 4.923873 40 H 5.176075 5.048296 3.424339 5.658638 6.491105 41 H 5.614820 5.716825 3.422979 5.363626 7.014770 42 H 4.973314 2.863782 3.728252 6.250887 5.571938 43 H 4.952121 5.436138 7.189148 5.813839 3.497424 44 H 6.473461 4.459050 4.877690 7.265400 7.031466 45 H 6.340770 6.927819 8.608536 6.868404 4.847432 46 H 4.583055 5.094664 6.150459 4.719818 3.727601 47 H 8.291272 8.754744 10.416234 8.635112 6.867464 48 H 7.055018 7.409801 8.514673 7.059309 6.145552 16 17 18 19 20 16 C 0.000000 17 C 2.369907 0.000000 18 C 6.643250 6.790833 0.000000 19 C 1.383672 2.783264 8.003180 0.000000 20 C 2.755799 1.390413 8.130409 2.424831 0.000000 21 C 3.451210 4.153148 6.862676 4.170561 4.777332 22 C 6.672450 7.278743 1.367252 8.026848 8.550399 23 C 2.364891 2.384425 8.638287 1.386237 1.385341 24 C 7.911178 7.762634 1.476070 9.262690 9.135477 25 C 4.642080 4.196116 7.332898 5.251975 4.850131 26 C 9.134623 9.127126 2.509722 10.498520 10.494712 27 C 8.082577 7.521478 2.485325 9.386213 8.898471 28 C 10.322608 10.115412 3.780196 11.678953 11.495294 29 C 9.399926 8.686631 3.764364 10.685265 10.051436 30 C 10.442476 9.919789 4.269420 11.764862 11.295889 31 C 11.789187 11.138992 5.704392 13.096429 12.504203 32 H 2.772453 3.845991 4.310907 3.998295 4.818388 33 H 4.125144 4.479643 3.642629 5.449654 5.728624 34 H 2.910109 4.169503 4.711856 4.192711 5.165159 35 H 4.574697 3.811359 4.108662 5.591915 4.968479 36 H 3.388357 2.978398 5.356938 4.170013 3.828853 37 H 4.574039 4.607796 4.323446 5.537006 5.561827 38 H 3.994603 2.894119 4.904555 5.046151 4.205363 39 H 3.350339 1.082876 6.573335 3.866108 2.145485 40 H 2.151677 3.865728 8.663621 1.082522 3.410250 41 H 3.838967 2.163322 8.892386 3.399996 1.083244 42 H 3.344482 4.630710 7.114785 3.989084 5.135349 43 H 7.591470 8.317945 2.211897 8.936229 9.577016 44 H 5.530438 4.739241 8.058015 6.022833 5.285345 45 H 9.273444 9.528572 2.739718 10.638629 10.869690 46 H 7.305478 6.551058 2.674944 8.566423 7.919187 47 H 11.262101 11.150465 4.654448 12.626469 12.528310 48 H 9.724304 8.757629 4.631949 10.955303 10.089289 21 22 23 24 25 21 C 0.000000 22 C 6.909201 0.000000 23 C 4.762311 8.852347 0.000000 24 C 7.874744 2.537974 9.784205 0.000000 25 C 2.093867 7.732770 5.321006 8.044332 0.000000 26 C 8.995760 3.029249 11.091990 1.400624 9.240806 27 C 7.954511 3.765546 9.719960 1.400940 7.765256 28 C 10.031665 4.409685 12.189129 2.421507 10.065159 29 C 9.105948 4.947626 10.948976 2.422151 8.724097 30 C 10.081935 5.207109 12.125340 2.793524 9.831333 31 C 11.316629 6.617963 13.396053 4.228519 10.914589 32 H 4.814411 4.222541 4.852820 5.694907 5.965856 33 H 3.242817 3.859536 6.107464 4.643610 3.883205 34 H 2.645031 4.531564 5.146750 5.973758 4.137846 35 H 6.341469 4.878949 5.727023 4.916768 6.528118 36 H 5.999590 5.792641 4.327426 6.413107 6.496109 37 H 6.897473 4.657793 5.948152 5.395059 7.557065 38 H 3.714602 5.647860 5.097477 5.579982 3.200327 39 H 4.624188 7.251552 3.369674 7.374679 4.235509 40 H 4.642457 8.538018 2.161571 9.987361 5.965005 41 H 5.595755 9.416012 2.144256 9.799977 5.341888 42 H 1.080362 6.959389 4.836257 8.246412 3.153386 43 H 7.652901 1.079983 9.825138 2.942178 8.539398 44 H 3.138183 8.568439 5.887366 8.633648 1.080479 45 H 9.202852 2.740295 11.347162 2.162384 9.671783 46 H 7.269227 4.028734 8.805148 2.147105 6.964246 47 H 10.928598 5.072129 13.185147 3.404285 11.023215 48 H 9.379534 5.886724 11.088997 3.405369 8.762428 26 27 28 29 30 26 C 0.000000 27 C 2.414588 0.000000 28 C 1.385353 2.789016 0.000000 29 C 2.789548 1.385612 2.427136 0.000000 30 C 2.408028 2.407420 1.400218 1.399446 0.000000 31 C 3.719448 3.719640 2.453648 2.453948 1.434996 32 H 6.805195 6.149902 8.074945 7.528235 8.391489 33 H 5.776024 4.863822 6.852921 6.100973 6.992691 34 H 7.035210 6.385717 8.244778 7.696108 8.536340 35 H 6.214558 4.755800 7.165447 5.937374 7.046921 36 H 7.673178 6.418478 8.741548 7.657494 8.735524 37 H 6.499461 5.650403 7.613010 6.897839 7.787568 38 H 6.935467 5.175161 7.777989 6.251347 7.481465 39 H 8.767714 6.956053 9.648664 8.029198 9.321266 40 H 11.165624 10.217607 12.394438 11.543662 12.568336 41 H 11.182057 9.435258 12.109728 10.509495 11.804743 42 H 9.300670 8.490460 10.418891 9.699974 10.600645 43 H 2.924718 4.301582 4.253820 5.301131 5.281131 44 H 9.833438 8.205124 10.550790 9.045550 10.191150 45 H 1.084197 3.403057 2.131509 3.873596 3.385014 46 H 3.392934 1.083217 3.872176 2.145579 3.392773 47 H 2.146670 3.873006 1.084006 3.409089 2.158138 48 H 3.873692 2.147571 3.409103 1.084153 2.157163 31 32 33 34 35 31 C 0.000000 32 H 9.798142 0.000000 33 H 8.306809 3.309874 0.000000 34 H 9.901188 2.580553 1.778487 0.000000 35 H 8.296614 3.058324 4.298706 4.730625 0.000000 36 H 10.023310 2.493750 4.749232 4.521574 1.775877 37 H 9.106663 2.473579 4.908979 4.849253 1.774344 38 H 8.648907 4.036484 2.564274 3.480769 3.492344 39 H 10.472030 4.294494 4.522847 4.631356 3.482890 40 H 13.926349 4.534621 6.124639 4.662065 6.474682 41 H 12.949456 5.790604 6.580114 6.168857 5.516413 42 H 11.883842 4.730065 3.638434 2.541239 6.731056 43 H 6.620510 5.158376 4.689922 5.308191 5.936525 44 H 11.179686 6.905952 4.772423 5.189540 7.139810 45 H 4.583089 6.830027 6.023069 7.082332 6.649698 46 H 4.596661 5.590145 4.325810 5.854805 3.949313 47 H 2.675667 8.949139 7.763521 9.100146 8.167551 48 H 2.675869 8.060437 6.555581 8.202574 6.180576 36 37 38 39 40 36 H 0.000000 37 H 1.772161 0.000000 38 H 3.991515 4.823481 0.000000 39 H 3.112533 4.654091 2.427981 0.000000 40 H 4.986787 6.201552 6.019345 4.948549 0.000000 41 H 4.485985 6.253675 4.757806 2.494648 4.298221 42 H 6.213957 7.018933 4.528911 5.270579 4.225865 43 H 6.831088 5.623547 6.636312 8.311500 9.380419 44 H 7.189487 8.318106 3.725312 4.616890 6.765725 45 H 7.956108 6.666473 7.484433 9.279550 11.218586 46 H 5.623201 5.090584 4.223489 5.929724 9.449590 47 H 9.711516 8.501845 8.822143 10.709494 13.304987 48 H 7.925718 7.342616 6.311502 7.995497 11.870380 41 42 43 44 45 41 H 0.000000 42 H 6.043084 0.000000 43 H 10.461635 7.637027 0.000000 44 H 5.580295 4.169472 9.377413 0.000000 45 H 11.626787 9.386639 2.285873 10.345750 0.000000 46 H 8.411976 7.872409 4.769808 7.374780 4.295636 47 H 13.163059 11.270102 4.709093 11.518701 2.454657 48 H 10.444401 10.066003 6.318153 8.962112 4.957713 46 47 48 46 H 0.000000 47 H 4.956173 0.000000 48 H 2.477902 4.304133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840442 0.0625116 0.0596355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.7282962920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.6861102890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.002918 0.009946 0.003490 Rot= 1.000000 -0.000391 -0.000090 0.000523 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2596 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 813 242. Error on total polarization charges = 0.00843 SCF Done: E(RwB97XD) = -1794.99185412 A.U. after 11 cycles NFock= 11 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 -0.000304630 -0.000058430 0.000067143 2 9 -0.000178064 -0.000585983 0.000193157 3 9 0.000087169 -0.000044780 0.000057575 4 8 -0.000061072 -0.000294922 0.000322523 5 7 0.000619953 0.000808973 -0.000667608 6 7 0.000328430 0.000259367 0.000162812 7 7 0.000906133 -0.001061253 -0.000522961 8 7 -0.000776954 0.000350304 0.000502953 9 7 -0.000349224 -0.000093964 0.000136881 10 6 -0.000056935 -0.000044044 0.000130921 11 6 -0.000079409 0.000665039 -0.000652034 12 6 0.000513559 0.000142552 -0.000075044 13 6 -0.000093367 0.000305548 -0.000398222 14 6 0.000112416 0.000127474 0.000082221 15 6 0.000486008 0.000148191 -0.000011442 16 6 0.000040236 -0.000069103 -0.000295291 17 6 0.000283864 -0.000302673 0.000396564 18 6 -0.000320412 -0.000143290 -0.000621964 19 6 -0.000144799 -0.000005229 -0.000193405 20 6 -0.000164733 -0.000112519 0.000191527 21 6 -0.000020754 0.001267738 -0.001300875 22 6 -0.000153518 0.000028940 0.000137665 23 6 -0.000038454 0.000109307 -0.000045272 24 6 -0.000058306 0.000144095 -0.000303313 25 6 -0.000280590 -0.001399866 0.001968654 26 6 -0.000275125 0.000141297 -0.000410004 27 6 -0.000262806 -0.000342564 0.000762190 28 6 -0.000250279 0.000188714 -0.000490031 29 6 0.000333911 -0.000129064 0.000522814 30 6 0.000040644 -0.000027659 0.000129195 31 6 0.000736449 0.000166827 -0.000262076 32 1 -0.000527229 -0.000083211 0.000360677 33 1 0.000130492 -0.000067518 -0.000142722 34 1 0.000217964 0.000085554 -0.000129793 35 1 0.000055702 0.000141609 0.000035596 36 1 -0.000036766 0.000012716 0.000022658 37 1 0.000105742 -0.000059652 -0.000020145 38 1 -0.000328851 -0.000209972 0.000216376 39 1 0.000265474 0.000103347 0.000060314 40 1 0.000022859 0.000034373 -0.000088391 41 1 0.000001753 0.000002259 0.000123084 42 1 -0.000183396 0.000097191 -0.000107800 43 1 -0.000136998 0.000058614 -0.000051712 44 1 -0.000041743 -0.000082034 0.000194473 45 1 -0.000039875 -0.000094885 0.000055892 46 1 -0.000328691 -0.000118604 0.000041213 47 1 0.000081144 0.000068739 -0.000166145 48 1 0.000123078 -0.000027547 0.000081172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968654 RMS 0.000387174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612569 RMS 0.000357904 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= -8.05D-05 DEPred=-1.98D-04 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.78D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00271 0.00345 0.00681 0.00707 Eigenvalues --- 0.01049 0.01089 0.01242 0.01444 0.01610 Eigenvalues --- 0.01611 0.01688 0.01700 0.01732 0.01791 Eigenvalues --- 0.01999 0.02094 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02292 0.02381 0.02474 Eigenvalues --- 0.02517 0.02563 0.02589 0.03758 0.04592 Eigenvalues --- 0.04807 0.05263 0.05401 0.05607 0.05677 Eigenvalues --- 0.05837 0.06425 0.07040 0.09167 0.12619 Eigenvalues --- 0.13895 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16130 0.16834 Eigenvalues --- 0.17012 0.18269 0.19885 0.21526 0.22002 Eigenvalues --- 0.22265 0.22529 0.23316 0.23633 0.23850 Eigenvalues --- 0.23901 0.24424 0.24630 0.24676 0.24845 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26026 0.26670 0.28097 0.28880 0.29193 Eigenvalues --- 0.29764 0.30464 0.32051 0.32704 0.34469 Eigenvalues --- 0.34501 0.34521 0.34595 0.34779 0.35085 Eigenvalues --- 0.35178 0.35381 0.35482 0.35492 0.35569 Eigenvalues --- 0.35629 0.35670 0.35729 0.35928 0.36009 Eigenvalues --- 0.36077 0.38361 0.40161 0.41943 0.42519 Eigenvalues --- 0.42900 0.43142 0.44586 0.45708 0.46085 Eigenvalues --- 0.46796 0.47023 0.47240 0.47473 0.47773 Eigenvalues --- 0.47840 0.48232 0.48432 0.49789 0.51848 Eigenvalues --- 0.52923 0.52988 0.55188 0.56034 0.59653 Eigenvalues --- 0.61269 0.65110 1.28045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.47559399D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.24856 0.30623 0.44521 Iteration 1 RMS(Cart)= 0.02894926 RMS(Int)= 0.00014176 Iteration 2 RMS(Cart)= 0.00027642 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30015 -0.00013 0.00215 -0.00262 -0.00047 3.29968 R2 3.24274 -0.00001 0.00204 -0.00224 -0.00020 3.24255 R3 2.55676 0.00020 0.00216 -0.00224 -0.00008 2.55668 R4 2.53298 -0.00009 -0.00306 0.00333 0.00027 2.53324 R5 2.65747 -0.00079 -0.00319 0.00257 -0.00063 2.65685 R6 1.83747 -0.00016 -0.00020 0.00016 -0.00004 1.83742 R7 2.55850 -0.00127 -0.00130 0.00021 -0.00109 2.55741 R8 2.73821 -0.00014 -0.00162 0.00180 0.00018 2.73839 R9 2.53363 0.00062 0.00242 -0.00202 0.00040 2.53403 R10 2.45071 -0.00034 -0.00250 0.00249 -0.00001 2.45069 R11 2.60747 -0.00083 -0.00177 0.00100 -0.00076 2.60671 R12 2.49774 0.00037 0.00066 -0.00035 0.00031 2.49805 R13 2.50101 -0.00128 -0.00370 0.00294 -0.00076 2.50025 R14 2.56199 -0.00050 -0.00158 0.00112 -0.00045 2.56154 R15 2.19203 -0.00039 -0.00067 0.00058 -0.00009 2.19194 R16 2.94804 -0.00124 -0.00037 -0.00214 -0.00250 2.94554 R17 2.92754 -0.00004 -0.00021 -0.00018 -0.00039 2.92715 R18 2.90325 -0.00000 -0.00060 0.00075 0.00015 2.90340 R19 2.89588 -0.00023 -0.00055 0.00022 -0.00033 2.89556 R20 2.84899 -0.00038 -0.00105 0.00041 -0.00063 2.84836 R21 2.06563 0.00060 0.00164 -0.00115 0.00049 2.06612 R22 2.06287 0.00009 0.00032 -0.00020 0.00013 2.06300 R23 2.05794 -0.00022 0.00023 -0.00032 -0.00009 2.05784 R24 2.63334 0.00030 -0.00070 0.00111 0.00042 2.63375 R25 2.63699 -0.00063 -0.00087 0.00032 -0.00055 2.63644 R26 2.06073 0.00006 -0.00025 0.00041 0.00016 2.06089 R27 2.06448 0.00002 0.00024 -0.00025 -0.00001 2.06447 R28 2.06434 0.00009 0.00023 -0.00012 0.00011 2.06444 R29 2.61476 0.00014 -0.00025 0.00046 0.00021 2.61497 R30 2.62750 0.00008 -0.00043 0.00056 0.00013 2.62763 R31 2.04634 0.00016 0.00035 -0.00024 0.00012 2.04646 R32 2.58373 0.00027 0.00005 0.00024 0.00030 2.58403 R33 2.78937 -0.00030 -0.00056 0.00014 -0.00042 2.78895 R34 2.61961 -0.00028 0.00017 -0.00051 -0.00035 2.61926 R35 2.04567 -0.00009 -0.00019 0.00008 -0.00011 2.04556 R36 2.61792 -0.00028 0.00001 -0.00035 -0.00034 2.61758 R37 2.04703 -0.00012 -0.00015 -0.00002 -0.00016 2.04687 R38 2.04159 -0.00006 0.00020 -0.00033 -0.00013 2.04146 R39 2.04087 -0.00013 -0.00029 0.00013 -0.00016 2.04071 R40 2.64679 -0.00031 -0.00144 0.00124 -0.00020 2.64659 R41 2.64739 -0.00095 -0.00145 0.00045 -0.00100 2.64639 R42 2.04181 -0.00019 -0.00032 0.00005 -0.00027 2.04154 R43 2.61794 0.00027 0.00011 0.00019 0.00030 2.61824 R44 2.04884 0.00009 0.00075 -0.00070 0.00005 2.04888 R45 2.61843 0.00041 0.00033 0.00011 0.00043 2.61886 R46 2.04698 0.00025 0.00067 -0.00036 0.00031 2.04730 R47 2.64603 -0.00058 -0.00118 0.00063 -0.00055 2.64548 R48 2.04848 -0.00002 0.00019 -0.00025 -0.00006 2.04842 R49 2.64457 -0.00029 -0.00081 0.00057 -0.00025 2.64432 R50 2.04875 -0.00008 0.00013 -0.00028 -0.00015 2.04860 R51 2.71175 0.00041 0.00119 -0.00077 0.00042 2.71217 A1 1.56202 -0.00041 -0.00187 0.00133 -0.00055 1.56146 A2 1.87815 -0.00069 -0.00020 -0.00170 -0.00190 1.87625 A3 2.09737 -0.00049 -0.00128 0.00066 -0.00061 2.09676 A4 1.91075 0.00021 -0.00087 0.00115 0.00027 1.91102 A5 2.26784 0.00027 0.00193 -0.00187 0.00006 2.26789 A6 1.95364 -0.00016 0.00114 -0.00182 -0.00069 1.95296 A7 1.79411 -0.00125 -0.00220 -0.00026 -0.00247 1.79164 A8 1.79408 -0.00135 -0.00234 -0.00098 -0.00332 1.79076 A9 1.87699 0.00042 -0.00021 -0.00160 -0.00181 1.87518 A10 1.90388 -0.00056 -0.00156 -0.00050 -0.00206 1.90182 A11 1.92987 -0.00037 -0.00052 0.00022 -0.00030 1.92957 A12 1.92422 -0.00037 0.00050 -0.00107 -0.00057 1.92365 A13 1.91006 -0.00041 -0.00238 0.00360 0.00123 1.91128 A14 1.91847 0.00126 0.00407 -0.00069 0.00337 1.92184 A15 1.94521 0.00022 -0.00213 0.00235 0.00023 1.94544 A16 1.96117 -0.00038 -0.00237 0.00029 -0.00207 1.95910 A17 1.85542 -0.00004 0.00034 0.00000 0.00034 1.85576 A18 1.92595 0.00002 -0.00108 0.00066 -0.00040 1.92555 A19 1.89815 0.00006 0.00394 -0.00241 0.00153 1.89968 A20 1.87420 0.00013 0.00173 -0.00118 0.00055 1.87475 A21 1.93215 -0.00003 0.00110 -0.00130 -0.00021 1.93194 A22 1.89692 -0.00002 0.00018 -0.00042 -0.00024 1.89668 A23 1.87782 0.00013 0.00184 -0.00100 0.00084 1.87866 A24 1.90102 -0.00026 -0.00412 0.00296 -0.00115 1.89986 A25 1.94770 0.00019 0.00017 0.00065 0.00083 1.94853 A26 1.90746 -0.00000 0.00091 -0.00098 -0.00007 1.90740 A27 2.14446 0.00125 0.00263 -0.00103 0.00161 2.14607 A28 2.10764 -0.00116 -0.00251 0.00109 -0.00141 2.10623 A29 2.03103 -0.00009 -0.00008 -0.00010 -0.00017 2.03086 A30 1.92560 -0.00023 -0.00451 0.00418 -0.00033 1.92527 A31 1.92884 -0.00002 0.00014 -0.00012 0.00002 1.92886 A32 1.91830 0.00009 0.00115 -0.00092 0.00023 1.91853 A33 1.90035 0.00010 0.00135 -0.00134 0.00001 1.90035 A34 1.89803 0.00004 0.00080 -0.00095 -0.00014 1.89788 A35 1.89207 0.00002 0.00118 -0.00096 0.00021 1.89229 A36 1.98463 0.00046 0.00066 0.00022 0.00089 1.98551 A37 2.11415 -0.00020 0.00118 -0.00180 -0.00061 2.11354 A38 2.18435 -0.00025 -0.00180 0.00153 -0.00025 2.18409 A39 2.08162 0.00051 0.00042 0.00041 0.00084 2.08245 A40 2.04215 -0.00037 -0.00032 -0.00032 -0.00064 2.04151 A41 2.15938 -0.00014 -0.00008 -0.00010 -0.00018 2.15920 A42 2.13243 0.00014 -0.00016 0.00039 0.00023 2.13266 A43 2.05955 -0.00031 -0.00369 0.00350 -0.00018 2.05937 A44 2.09117 0.00017 0.00385 -0.00390 -0.00004 2.09113 A45 2.00324 0.00007 -0.00058 0.00078 0.00020 2.00344 A46 2.07444 -0.00060 -0.00280 0.00174 -0.00106 2.07338 A47 2.20546 0.00053 0.00336 -0.00253 0.00083 2.20629 A48 2.04640 0.00010 0.00098 -0.00083 0.00015 2.04655 A49 2.11201 -0.00001 0.00047 -0.00051 -0.00003 2.11197 A50 2.12477 -0.00010 -0.00145 0.00133 -0.00011 2.12466 A51 2.06670 0.00008 0.00121 -0.00121 0.00001 2.06670 A52 2.12033 -0.00001 0.00102 -0.00108 -0.00007 2.12026 A53 2.09616 -0.00007 -0.00223 0.00229 0.00006 2.09622 A54 1.92603 0.00078 0.00213 -0.00029 0.00184 1.92787 A55 2.14091 -0.00018 -0.00053 0.00033 -0.00020 2.14071 A56 2.21622 -0.00060 -0.00158 -0.00007 -0.00165 2.21458 A57 1.92122 0.00004 0.00066 -0.00051 0.00015 1.92138 A58 2.11118 -0.00008 0.00104 -0.00148 -0.00044 2.11074 A59 2.25070 0.00003 -0.00171 0.00200 0.00029 2.25099 A60 2.06865 -0.00001 0.00066 -0.00073 -0.00007 2.06858 A61 2.08411 0.00011 0.00123 -0.00112 0.00011 2.08422 A62 2.13042 -0.00010 -0.00189 0.00185 -0.00004 2.13039 A63 2.11993 0.00064 0.00272 -0.00155 0.00117 2.12110 A64 2.08535 -0.00053 -0.00266 0.00176 -0.00090 2.08446 A65 2.07790 -0.00011 -0.00006 -0.00021 -0.00027 2.07763 A66 1.99968 0.00161 0.00327 0.00036 0.00362 2.00330 A67 2.12504 -0.00072 -0.00104 -0.00053 -0.00158 2.12346 A68 2.15846 -0.00089 -0.00223 0.00018 -0.00204 2.15641 A69 2.10705 0.00010 0.00021 -0.00004 0.00018 2.10723 A70 2.10206 -0.00010 -0.00125 0.00114 -0.00012 2.10194 A71 2.07401 0.00000 0.00102 -0.00109 -0.00007 2.07394 A72 2.10726 -0.00004 -0.00130 0.00131 0.00001 2.10727 A73 2.07794 -0.00023 -0.00300 0.00255 -0.00045 2.07749 A74 2.09798 0.00027 0.00430 -0.00386 0.00044 2.09842 A75 2.08815 0.00018 0.00135 -0.00107 0.00028 2.08843 A76 2.09909 0.00011 0.00181 -0.00155 0.00026 2.09935 A77 2.09593 -0.00029 -0.00316 0.00262 -0.00054 2.09539 A78 2.08792 0.00033 0.00268 -0.00218 0.00050 2.08842 A79 2.09999 -0.00004 0.00052 -0.00054 -0.00002 2.09997 A80 2.09527 -0.00029 -0.00319 0.00272 -0.00047 2.09480 A81 2.09805 -0.00046 -0.00289 0.00219 -0.00069 2.09736 A82 2.09188 0.00017 0.00086 -0.00056 0.00030 2.09219 A83 2.09325 0.00029 0.00203 -0.00164 0.00039 2.09364 A84 3.14051 0.00006 0.00026 0.00081 0.00107 3.14157 A85 3.14116 -0.00002 -0.00033 0.00009 -0.00023 3.14092 D1 0.00703 0.00000 -0.00020 0.00030 0.00010 0.00713 D2 3.13713 0.00008 0.00667 -0.00406 0.00260 3.13973 D3 -0.00455 -0.00005 -0.00054 -0.00103 -0.00157 -0.00612 D4 3.12469 -0.00005 -0.00088 -0.00035 -0.00123 3.12345 D5 -2.83293 -0.00009 0.00739 -0.00677 0.00062 -2.83231 D6 -0.74604 -0.00060 0.00700 -0.00925 -0.00226 -0.74830 D7 1.36569 0.00037 0.01070 -0.01029 0.00041 1.36610 D8 3.03440 0.00006 -0.00030 0.00121 0.00091 3.03531 D9 0.00929 0.00010 0.00131 0.00186 0.00318 0.01246 D10 -1.04119 0.00033 0.00158 0.00498 0.00656 -1.03462 D11 1.04600 -0.00003 -0.00269 0.00757 0.00487 1.05087 D12 3.10955 0.00003 -0.00050 0.00562 0.00512 3.11468 D13 1.95702 0.00025 -0.00068 0.00446 0.00378 1.96080 D14 -2.23898 -0.00010 -0.00496 0.00705 0.00209 -2.23689 D15 -0.17543 -0.00005 -0.00277 0.00510 0.00234 -0.17309 D16 -0.01563 -0.00012 -0.00125 -0.00199 -0.00324 -0.01886 D17 3.13278 -0.00012 -0.00443 0.00244 -0.00199 3.13078 D18 -3.02580 0.00000 0.00089 -0.00151 -0.00063 -3.02643 D19 0.12260 -0.00000 -0.00229 0.00291 0.00062 0.12322 D20 -0.00738 0.00004 0.00088 0.00053 0.00141 -0.00597 D21 -3.13693 -0.00004 -0.00632 0.00512 -0.00121 -3.13814 D22 0.00380 -0.00008 -0.00134 -0.00137 -0.00272 0.00108 D23 -3.12695 -0.00001 0.00024 -0.00049 -0.00024 -3.12718 D24 -0.00018 -0.00008 -0.00105 -0.00117 -0.00223 -0.00241 D25 3.13571 -0.00005 -0.00151 0.00036 -0.00116 3.13455 D26 0.01437 0.00005 0.00053 0.00116 0.00170 0.01607 D27 -3.13439 0.00006 0.00389 -0.00350 0.00039 -3.13400 D28 -0.00881 0.00002 0.00035 0.00005 0.00040 -0.00841 D29 3.13861 -0.00001 0.00082 -0.00151 -0.00070 3.13792 D30 -0.93073 0.00013 0.01779 0.00645 0.02424 -0.90650 D31 1.24136 0.00003 0.01298 0.00934 0.02232 1.26368 D32 -2.99640 -0.00004 0.01400 0.00807 0.02207 -2.97433 D33 -3.00461 0.00076 0.01951 0.00860 0.02812 -2.97649 D34 -0.83252 0.00067 0.01470 0.01150 0.02620 -0.80632 D35 1.21291 0.00059 0.01572 0.01023 0.02595 1.23886 D36 1.16642 -0.00031 0.01568 0.00782 0.02350 1.18993 D37 -2.94467 -0.00040 0.01087 0.01072 0.02159 -2.92308 D38 -0.89924 -0.00047 0.01189 0.00945 0.02134 -0.87791 D39 1.23839 -0.00021 -0.00727 0.00635 -0.00092 1.23746 D40 -0.84634 -0.00000 -0.00557 0.00580 0.00022 -0.84611 D41 -2.95377 0.00006 -0.00409 0.00463 0.00055 -2.95322 D42 -2.98742 -0.00025 -0.00817 0.00348 -0.00469 -2.99211 D43 1.21105 -0.00004 -0.00647 0.00293 -0.00355 1.20750 D44 -0.89639 0.00002 -0.00499 0.00176 -0.00322 -0.89961 D45 -0.88030 -0.00019 -0.00818 0.00682 -0.00135 -0.88165 D46 -2.96502 0.00002 -0.00648 0.00627 -0.00021 -2.96523 D47 1.21073 0.00008 -0.00500 0.00511 0.00012 1.21085 D48 -3.04177 -0.00041 -0.02462 -0.00285 -0.02748 -3.06924 D49 0.08874 -0.00018 -0.01668 -0.00668 -0.02336 0.06538 D50 1.17692 -0.00045 -0.02259 -0.00324 -0.02583 1.15109 D51 -1.97576 -0.00022 -0.01465 -0.00707 -0.02172 -1.99747 D52 -0.93871 -0.00053 -0.02426 -0.00378 -0.02805 -0.96676 D53 2.19179 -0.00030 -0.01632 -0.00760 -0.02393 2.16786 D54 1.12160 -0.00016 -0.00189 -0.00333 -0.00522 1.11638 D55 -0.98101 -0.00013 -0.00073 -0.00430 -0.00503 -0.98604 D56 -3.06863 -0.00020 -0.00301 -0.00245 -0.00546 -3.07409 D57 -1.07015 0.00016 0.00354 -0.00593 -0.00240 -1.07254 D58 3.11042 0.00019 0.00469 -0.00690 -0.00220 3.10822 D59 1.02281 0.00012 0.00241 -0.00505 -0.00263 1.02017 D60 -3.12172 -0.00005 -0.00029 -0.00344 -0.00374 -3.12546 D61 1.05885 -0.00002 0.00087 -0.00441 -0.00355 1.05530 D62 -1.02877 -0.00009 -0.00142 -0.00256 -0.00398 -1.03275 D63 1.93106 -0.00013 -0.00393 0.00104 -0.00289 1.92817 D64 -1.22341 -0.00005 0.00377 -0.00386 -0.00008 -1.22349 D65 -2.16943 -0.00011 -0.00926 0.00484 -0.00442 -2.17386 D66 0.95928 -0.00003 -0.00156 -0.00006 -0.00162 0.95766 D67 -0.10314 0.00005 -0.00409 0.00161 -0.00249 -0.10563 D68 3.02557 0.00014 0.00361 -0.00329 0.00032 3.02589 D69 -0.00174 -0.00019 0.00074 -0.00193 -0.00119 -0.00294 D70 3.13001 0.00007 0.00425 -0.00279 0.00145 3.13146 D71 -3.13270 -0.00041 -0.00688 0.00174 -0.00514 -3.13784 D72 -0.00095 -0.00014 -0.00336 0.00088 -0.00249 -0.00344 D73 -3.13230 -0.00006 -0.00421 0.00323 -0.00098 -3.13328 D74 0.01734 -0.00015 -0.00500 0.00340 -0.00161 0.01572 D75 -0.00110 0.00017 0.00324 -0.00036 0.00288 0.00178 D76 -3.13465 0.00008 0.00244 -0.00020 0.00225 -3.13240 D77 3.13392 0.00029 0.00456 -0.00145 0.00311 3.13702 D78 -0.00493 0.00023 0.00362 -0.00129 0.00233 -0.00261 D79 0.00196 0.00003 0.00112 -0.00061 0.00051 0.00247 D80 -3.13689 -0.00003 0.00018 -0.00045 -0.00027 -3.13716 D81 0.00202 -0.00007 -0.00094 -0.00038 -0.00133 0.00069 D82 -3.13969 -0.00007 -0.00155 0.00068 -0.00087 -3.14056 D83 3.13542 0.00002 -0.00016 -0.00052 -0.00068 3.13474 D84 -0.00628 0.00002 -0.00077 0.00055 -0.00023 -0.00651 D85 0.00154 0.00008 0.00117 0.00156 0.00274 0.00427 D86 -3.12643 0.00008 0.00152 0.00085 0.00237 -3.12406 D87 3.13134 -0.00000 -0.00062 0.00063 0.00002 3.13136 D88 0.00337 0.00000 -0.00027 -0.00008 -0.00034 0.00303 D89 -2.93873 -0.00001 -0.00294 0.00280 -0.00014 -2.93887 D90 0.20534 -0.00004 -0.00288 0.00188 -0.00100 0.20433 D91 0.21508 0.00007 -0.00110 0.00377 0.00267 0.21775 D92 -2.92403 0.00004 -0.00105 0.00285 0.00180 -2.92223 D93 -3.14086 -0.00003 -0.00071 0.00003 -0.00067 -3.14154 D94 -0.00097 0.00007 0.00143 -0.00020 0.00123 0.00026 D95 -0.00204 0.00003 0.00024 -0.00013 0.00011 -0.00193 D96 3.13786 0.00014 0.00237 -0.00036 0.00201 3.13987 D97 3.13894 0.00006 0.00064 0.00044 0.00109 3.14003 D98 -0.00094 -0.00005 -0.00151 0.00068 -0.00083 -0.00177 D99 -0.00254 0.00005 0.00124 -0.00061 0.00064 -0.00190 D100 3.14077 -0.00006 -0.00091 -0.00037 -0.00128 3.13949 D101 -3.13038 -0.00001 0.00085 -0.00139 -0.00054 -3.13093 D102 0.02343 0.00002 0.00232 -0.00234 -0.00003 0.02340 D103 0.00874 0.00001 0.00079 -0.00047 0.00032 0.00905 D104 -3.12063 0.00004 0.00226 -0.00142 0.00083 -3.11980 D105 3.13252 0.00001 -0.00121 0.00167 0.00046 3.13298 D106 -0.00622 -0.00001 -0.00255 0.00264 0.00009 -0.00613 D107 -0.00666 -0.00002 -0.00116 0.00078 -0.00038 -0.00704 D108 3.13779 -0.00004 -0.00250 0.00175 -0.00076 3.13703 D109 -0.00483 -0.00000 0.00017 -0.00030 -0.00013 -0.00496 D110 -3.14043 0.00001 0.00051 -0.00021 0.00031 -3.14012 D111 3.12474 -0.00003 -0.00129 0.00065 -0.00064 3.12410 D112 -0.01086 -0.00001 -0.00095 0.00074 -0.00020 -0.01107 D113 0.00070 0.00001 0.00056 -0.00030 0.00026 0.00097 D114 -3.13839 -0.00001 -0.00009 -0.00021 -0.00030 -3.13869 D115 3.13941 0.00003 0.00192 -0.00127 0.00064 3.14005 D116 0.00031 0.00001 0.00127 -0.00119 0.00008 0.00039 D117 -0.00126 -0.00000 -0.00078 0.00078 0.00001 -0.00125 D118 -3.14080 0.00002 -0.00009 0.00072 0.00064 -3.14016 D119 3.13435 -0.00002 -0.00110 0.00067 -0.00042 3.13393 D120 -0.00519 0.00001 -0.00041 0.00061 0.00020 -0.00498 D121 0.00331 -0.00000 0.00041 -0.00048 -0.00007 0.00324 D122 -3.14034 -0.00003 -0.00028 -0.00042 -0.00070 -3.14104 D123 -3.14077 0.00002 0.00106 -0.00057 0.00049 -3.14029 D124 -0.00124 -0.00000 0.00037 -0.00051 -0.00014 -0.00138 Item Value Threshold Converged? Maximum Force 0.001613 0.000002 NO RMS Force 0.000358 0.000001 NO Maximum Displacement 0.109914 0.000006 NO RMS Displacement 0.028949 0.000004 NO Predicted change in Energy=-7.353759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754637 -1.707555 2.588819 2 9 0 -3.541385 -0.985883 1.772838 3 9 0 -7.002697 -0.943335 -1.371333 4 8 0 -0.821161 0.227783 -1.283404 5 7 0 -2.108619 2.014896 0.695194 6 7 0 1.554556 -1.054727 0.245843 7 7 0 -1.847246 2.724678 -0.427023 8 7 0 -3.655574 3.561374 0.629787 9 7 0 8.634151 0.997051 -1.653989 10 6 0 -1.513208 -0.226068 -0.146845 11 6 0 -0.878701 -1.586073 0.274307 12 6 0 -1.352282 0.814356 0.989360 13 6 0 -3.001542 -0.431831 -0.467913 14 6 0 -0.811871 -2.562601 -0.904573 15 6 0 0.486721 -1.412836 0.888734 16 6 0 -3.941410 -0.796925 0.494280 17 6 0 -3.481891 -0.248678 -1.764887 18 6 0 2.655114 -0.985786 1.074572 19 6 0 -5.286969 -0.975071 0.224852 20 6 0 -4.823673 -0.416873 -2.088570 21 6 0 -3.193798 2.518727 1.300741 22 6 0 2.409228 -1.302941 2.381767 23 6 0 -5.704290 -0.777554 -1.082043 24 6 0 3.951408 -0.573485 0.502067 25 6 0 -2.800967 3.639999 -0.419434 26 6 0 5.146094 -0.711348 1.219818 27 6 0 3.992189 -0.029534 -0.787742 28 6 0 6.352450 -0.307198 0.671171 29 6 0 5.193199 0.376030 -1.347788 30 6 0 6.378864 0.239676 -0.617248 31 6 0 7.626167 0.658223 -1.190751 32 1 0 -1.532869 -2.005341 1.043510 33 1 0 -0.296939 1.079170 1.078354 34 1 0 -1.707288 0.426017 1.942778 35 1 0 -0.151107 -2.174548 -1.680561 36 1 0 -1.805813 -2.716550 -1.331035 37 1 0 -0.427773 -3.527987 -0.566991 38 1 0 -1.007848 1.177145 -1.379687 39 1 0 -2.772612 0.026912 -2.535427 40 1 0 -5.980069 -1.255364 1.007650 41 1 0 -5.184007 -0.272578 -3.099791 42 1 0 -3.597011 2.104658 2.213432 43 1 0 3.091485 -1.310226 3.218815 44 1 0 -2.875364 4.387964 -1.195408 45 1 0 5.143317 -1.148209 2.212130 46 1 0 3.068498 0.073099 -1.344497 47 1 0 7.272941 -0.418553 1.232684 48 1 0 5.216566 0.798714 -2.345790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431979 0.000000 3 F 8.743173 4.676356 0.000000 4 O 4.606819 4.267694 6.292109 0.000000 5 N 5.063664 3.495541 6.080597 2.960772 0.000000 6 N 2.560388 5.320250 8.709434 3.102815 4.800349 7 N 5.959009 4.634410 6.397243 2.832089 1.353321 8 N 7.144885 4.690112 5.958197 4.775671 2.188366 9 N 9.348959 12.803079 15.759315 9.493789 11.043631 10 C 3.849906 2.894132 5.669950 1.405943 2.466873 11 C 2.835404 3.113793 6.373741 2.391620 3.828422 12 C 3.654779 2.940556 6.370992 2.406577 1.449095 13 C 5.007990 2.370521 4.133648 2.419540 2.852472 14 C 3.922861 4.135796 6.416090 2.815997 5.019391 15 C 1.746117 4.146030 7.837073 3.019995 4.303788 16 C 5.221992 1.352936 3.587956 3.734453 3.362413 17 C 6.247499 3.614209 3.610195 2.745600 3.614089 18 C 2.534898 6.235718 9.962810 4.372333 5.642798 19 C 6.528850 2.333119 2.343616 4.864682 4.388966 20 C 7.393332 4.108345 2.353665 4.133276 4.586322 21 C 5.925432 3.553305 5.799445 4.189945 1.340950 22 C 1.715882 5.990084 10.139004 5.119767 5.853504 23 C 7.487180 3.587744 1.340534 4.989609 4.887248 24 C 3.982460 7.610970 11.119300 5.158232 6.592491 25 C 7.091420 5.172336 6.290278 4.038477 2.088708 26 C 4.706536 8.709390 12.424210 6.538824 7.767786 27 C 4.969774 8.014107 11.048219 4.845641 6.602928 28 C 6.080615 9.978088 13.525400 7.454346 8.773961 29 C 6.288006 9.374757 12.267076 6.016532 7.757333 30 C 6.760362 10.277443 13.454900 7.230787 8.769908 31 C 8.191457 11.670482 14.717379 8.458795 10.008167 32 H 2.776570 2.367561 6.072754 3.302711 4.076164 33 H 3.339633 3.908091 7.420154 2.564678 2.074748 34 H 3.321231 2.320830 6.395296 3.351533 2.059628 35 H 4.389312 4.983259 6.968198 2.525451 5.198799 36 H 4.789492 3.954926 5.491222 3.104980 5.155955 37 H 3.830300 4.650985 7.110346 3.843671 5.928060 38 H 5.213146 4.586492 6.358830 0.972323 2.493723 39 H 6.458154 4.491982 4.493341 2.327245 3.850957 40 H 6.932593 2.570081 2.608197 5.836350 5.077435 41 H 8.347870 5.191293 2.597136 4.752267 5.393742 42 H 5.797476 3.122285 5.808571 4.843126 2.128007 43 H 2.452676 6.796396 11.094889 6.159891 6.668297 44 H 8.040686 6.175136 6.744522 4.640539 3.129493 45 H 4.440188 8.697319 12.665260 7.048908 8.055861 46 H 4.898535 7.384427 10.122392 3.893213 5.893510 47 H 6.781512 10.842660 14.520680 8.500761 9.706917 48 H 7.109188 9.841218 12.381223 6.157010 8.024028 6 7 8 9 10 6 N 0.000000 7 N 5.129221 0.000000 8 N 6.971460 2.255429 0.000000 9 N 7.611821 10.693447 12.760436 0.000000 10 C 3.201883 2.982781 4.420137 10.331330 0.000000 11 C 2.490759 4.473535 5.859488 10.044163 1.558711 12 C 3.534967 2.429086 3.602854 10.331965 1.548980 13 C 4.653544 3.361193 4.192659 11.782946 1.536412 14 C 3.032676 5.408824 6.924159 10.122257 2.554489 15 C 1.296851 4.929264 6.478304 8.868687 2.545694 16 C 5.507615 4.199525 4.369764 12.883250 2.575477 17 C 5.482568 3.647299 4.503457 12.180419 2.548389 18 C 1.379410 6.024415 7.790975 6.864806 4.409528 19 C 6.842021 5.093602 4.837846 14.185093 3.865286 20 C 6.821887 4.635645 4.957860 13.538872 3.842640 21 C 6.035664 2.200179 1.323076 12.286020 3.528992 22 C 2.313924 6.498353 7.969493 7.767043 4.789471 23 C 7.384508 5.250855 5.094497 14.459157 4.329423 24 C 2.458077 6.735390 8.659073 5.389178 5.513964 25 C 6.438449 1.321913 1.355507 11.801323 4.084006 26 C 3.737068 7.963991 9.801717 4.831556 6.815391 27 C 2.839256 6.466437 8.566931 4.832397 5.546059 28 C 4.874371 8.810977 10.729777 3.509072 7.908495 29 C 4.222138 7.478758 9.610308 3.509925 6.839640 30 C 5.068960 8.595366 10.643248 2.595143 7.919785 31 C 6.470120 9.726205 11.790688 1.159925 9.241205 32 H 3.327482 4.963303 5.972048 10.938883 2.140828 33 H 2.945271 2.716121 4.200355 9.340064 2.164270 34 H 3.963814 3.304450 3.917936 10.963949 2.197591 35 H 2.806123 5.333917 7.107729 9.340263 2.829166 36 H 4.066975 5.515970 6.832186 11.085485 2.773162 37 H 3.272208 6.413292 7.880991 10.187051 3.501051 38 H 3.766898 2.001754 4.090598 9.647581 1.935018 39 H 5.256405 3.546775 4.826036 11.481826 2.712088 40 H 7.575697 5.914326 5.361625 15.024417 4.727067 41 H 7.563944 5.221227 5.562827 13.951479 4.711350 42 H 6.355451 3.227709 2.152529 12.875754 3.917324 43 H 3.356485 7.345995 8.715409 7.732328 5.805709 44 H 7.164097 2.100943 2.150190 12.007394 4.923845 45 H 4.093192 8.416195 10.104675 5.633377 7.122108 46 H 2.468439 5.660139 7.828091 5.650307 4.745092 47 H 5.837679 9.788378 11.646276 3.491376 8.895873 48 H 4.854083 7.568913 9.757111 3.492537 7.153698 11 12 13 14 15 11 C 0.000000 12 C 2.549046 0.000000 13 C 2.527769 2.529166 0.000000 14 C 1.532263 3.909330 3.086342 0.000000 15 C 1.507285 2.890059 3.869217 2.494845 0.000000 16 C 3.170383 3.089484 1.393722 3.855958 4.488127 17 C 3.567006 3.640213 1.395142 3.636397 4.913944 18 C 3.672686 4.393973 5.889302 4.292243 2.217845 19 C 4.450685 4.389565 2.449125 4.880815 5.828196 20 C 4.744788 4.800013 2.438629 4.701122 6.169000 21 C 4.823134 2.528442 3.445416 6.029666 5.401218 22 C 3.915613 4.535493 6.177049 4.770981 2.436649 23 C 5.077371 5.075910 2.793122 5.210916 6.528106 24 C 4.940360 5.503879 7.021711 5.350144 3.585816 25 C 5.611436 3.473852 4.077055 6.531777 6.168576 26 C 6.160948 6.679054 8.325294 6.590715 4.723500 27 C 5.222675 5.695052 7.012589 5.432226 4.124610 28 C 7.354085 7.792434 9.423916 7.674458 5.972985 29 C 6.583997 6.964030 8.281340 6.700214 5.509357 30 C 7.536610 7.917201 9.405596 7.722823 6.302074 31 C 8.917176 9.240660 10.707889 9.036376 7.719147 32 H 1.093341 2.825992 2.630082 2.150676 2.110394 33 H 2.844021 1.091694 3.462505 4.178475 2.619193 34 H 2.742054 1.088964 2.867478 4.223863 3.050584 35 H 2.167304 4.183879 3.554231 1.090574 2.754689 36 H 2.171322 4.249378 2.719318 1.092470 3.447138 37 H 2.163827 4.704559 4.027441 1.092457 2.725674 38 H 3.223003 2.421288 2.719365 3.774896 3.753329 39 H 3.752762 3.880918 2.130133 3.634524 4.941761 40 H 5.164409 5.069565 3.424488 5.663544 6.469800 41 H 5.625429 5.708300 3.422761 5.401736 7.026071 42 H 4.977039 2.863921 3.738713 6.265961 5.550176 43 H 4.950616 5.406606 7.175550 5.814376 3.496370 44 H 6.468063 4.456867 4.876022 7.256235 7.021150 45 H 6.341260 6.894899 8.604333 6.868668 4.848225 46 H 4.577527 5.053676 6.153757 4.711445 3.723022 47 H 8.290408 8.716292 10.414279 8.633018 6.867291 48 H 7.050134 7.367037 8.519269 7.051071 6.142030 16 17 18 19 20 16 C 0.000000 17 C 2.369719 0.000000 18 C 6.624692 6.802109 0.000000 19 C 1.383783 2.782987 7.987417 0.000000 20 C 2.755710 1.390481 8.140109 2.424489 0.000000 21 C 3.493258 4.140000 6.822209 4.212543 4.770919 22 C 6.644491 7.280899 1.367409 7.999452 8.548911 23 C 2.364934 2.384334 8.635623 1.386053 1.385162 24 C 7.895983 7.778078 1.475849 9.251255 9.150845 25 C 4.671379 4.170816 7.307446 5.281494 4.830690 26 C 9.116822 9.141370 2.510257 10.483716 10.508491 27 C 8.073070 7.540870 2.484029 9.382013 8.919732 28 C 10.307020 10.131735 3.780675 11.667104 11.512337 29 C 9.392024 8.707550 3.763541 10.683286 10.075474 30 C 10.431591 9.939319 4.269698 11.759099 11.317804 31 C 11.779882 11.159796 5.704894 13.092771 12.528384 32 H 2.750089 3.843390 4.310414 3.978055 4.812748 33 H 4.140416 4.471143 3.602592 5.463403 5.723536 34 H 2.930023 4.165479 4.666640 4.210515 5.164696 35 H 4.581940 3.848403 4.108382 5.607711 5.008868 36 H 3.402573 3.014607 5.355592 4.191895 3.869089 37 H 4.575001 4.638583 4.319920 5.545825 5.596263 38 H 4.001811 2.881360 4.911105 5.051480 4.195703 39 H 3.350211 1.082939 6.596807 3.865889 2.145571 40 H 2.151708 3.865395 8.639650 1.082463 3.409823 41 H 3.838793 2.163270 8.909870 3.399609 1.083157 42 H 3.390175 4.623686 7.066606 4.036724 5.135177 43 H 7.559641 8.317057 2.212117 8.903630 9.571631 44 H 5.556490 4.710693 8.038420 6.049390 5.261189 45 H 9.252387 9.540441 2.740724 10.619327 10.879878 46 H 7.299099 6.571747 2.672829 8.565941 7.942296 47 H 11.245002 11.166051 4.655220 12.612564 12.544273 48 H 9.720112 8.780525 4.630804 10.958045 10.116828 21 22 23 24 25 21 C 0.000000 22 C 6.867871 0.000000 23 C 4.779717 8.837600 0.000000 24 C 7.826469 2.538444 9.786907 0.000000 25 C 2.090591 7.708794 5.327580 8.012314 0.000000 26 C 8.943921 3.031591 11.092059 1.400517 9.207450 27 C 7.905303 3.764720 9.729741 1.400411 7.729689 28 C 9.975623 4.412102 12.192620 2.421675 10.027703 29 C 9.052490 4.947628 10.961599 2.421897 8.684586 30 C 10.025399 5.208817 12.134802 2.794037 9.791355 31 C 11.257915 6.620084 13.407996 4.229255 10.872490 32 H 4.826182 4.221898 4.840061 5.693915 5.968093 33 H 3.242464 3.833624 6.111807 4.594760 3.882187 34 H 2.646007 4.486392 5.155012 5.924145 4.135923 35 H 6.338214 4.880321 5.757400 4.915069 6.513153 36 H 6.021700 5.792216 4.361173 6.410817 6.498235 37 H 6.906667 4.657744 5.972586 5.389730 7.552075 38 H 3.709840 5.654713 5.095685 5.585689 3.194215 39 H 4.593770 7.266276 3.369604 7.402654 4.187198 40 H 4.700315 8.501221 2.161289 9.967688 6.008980 41 H 5.578261 9.421589 2.144062 9.824445 5.307678 42 H 1.080295 6.907602 4.858799 8.190229 3.150070 43 H 7.605568 1.079897 9.805446 2.943293 8.512495 44 H 3.134679 8.550409 5.890523 8.608264 1.080335 45 H 9.153389 2.743713 11.342818 2.162237 9.641769 46 H 7.224592 4.026558 8.817840 2.146485 6.930306 47 H 10.871287 5.075258 13.186939 3.404466 10.985671 48 H 9.326835 5.886246 11.106159 3.404973 8.721501 26 27 28 29 30 26 C 0.000000 27 C 2.413847 0.000000 28 C 1.385513 2.788611 0.000000 29 C 2.788764 1.385842 2.426284 0.000000 30 C 2.408107 2.407854 1.399925 1.399315 0.000000 31 C 3.719856 3.720379 2.453802 2.454307 1.435218 32 H 6.805442 6.146834 8.074688 7.525239 8.390098 33 H 5.731716 4.807095 6.804571 6.043359 6.938744 34 H 6.984634 6.336191 8.192312 7.645067 8.483768 35 H 6.213976 4.750276 7.163372 5.931088 7.042702 36 H 7.671812 6.413428 8.739054 7.651830 8.731421 37 H 6.495701 5.641274 7.607756 6.888129 7.779982 38 H 6.942250 5.177534 7.783526 6.252663 7.484897 39 H 8.795043 6.987140 9.677843 8.061422 9.352764 40 H 11.141475 10.206470 12.373490 11.534793 12.554628 41 H 11.205468 9.466109 12.137181 10.544032 11.837458 42 H 9.238996 8.435507 10.353134 9.640448 10.536081 43 H 2.928492 4.301621 4.257987 5.302313 5.284358 44 H 9.807145 8.175804 10.520514 9.012245 10.157919 45 H 1.084222 3.402316 2.131633 3.872829 3.384994 46 H 3.392267 1.083382 3.871935 2.146191 3.393400 47 H 2.146945 3.872568 1.083975 3.408155 2.157519 48 H 3.872830 2.147698 3.408126 1.084074 2.156692 31 32 33 34 35 31 C 0.000000 32 H 9.796654 0.000000 33 H 8.252372 3.323092 0.000000 34 H 9.848163 2.598193 1.778461 0.000000 35 H 8.291592 3.059161 4.268438 4.723688 0.000000 36 H 10.018534 2.493749 4.742293 4.539085 1.775946 37 H 9.098318 2.476570 4.893891 4.854920 1.774367 38 H 8.651658 4.034321 2.560656 3.477382 3.472518 39 H 10.504347 4.298349 4.505065 4.620446 3.528386 40 H 13.914900 4.510137 6.144348 4.685954 6.484456 41 H 12.985044 5.787937 6.570201 6.164666 5.564331 42 H 11.816952 4.745681 3.637376 2.542074 6.734170 43 H 6.624380 5.157498 4.666069 5.260326 5.938464 44 H 11.144197 6.905751 4.771414 5.187450 7.122045 45 H 4.583377 6.831676 5.986906 7.034311 6.651116 46 H 4.597647 5.585254 4.267148 5.808516 3.940903 47 H 2.675305 8.949636 7.718165 9.047765 8.166212 48 H 2.675823 8.056361 6.496318 8.152943 6.172093 36 37 38 39 40 36 H 0.000000 37 H 1.772339 0.000000 38 H 3.974918 4.809909 0.000000 39 H 3.148308 4.691515 2.402740 0.000000 40 H 5.002892 6.202604 6.028222 4.948273 0.000000 41 H 4.529204 6.295595 4.743495 2.494599 4.297750 42 H 6.246254 7.035731 4.524881 5.248649 4.292159 43 H 6.830989 5.624586 6.643627 8.323873 9.337309 44 H 7.185851 8.309506 3.718996 4.563440 6.807335 45 H 7.956388 6.665125 7.493014 9.304952 11.188921 46 H 5.616158 5.079000 4.223358 5.961460 9.443197 47 H 9.709646 8.497553 8.828489 10.738260 13.281309 48 H 7.918372 7.330964 6.310301 8.028611 11.867157 41 42 43 44 45 41 H 0.000000 42 H 6.033253 0.000000 43 H 10.463520 7.576820 0.000000 44 H 5.538697 4.165867 9.357245 0.000000 45 H 11.646323 9.326011 2.291218 10.322779 0.000000 46 H 8.444192 7.824008 4.768431 7.346413 4.294888 47 H 13.189662 11.201978 4.714274 11.488531 2.454997 48 H 10.482752 10.008553 6.318894 8.926669 4.956864 46 47 48 46 H 0.000000 47 H 4.955898 0.000000 48 H 2.478568 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2844770 0.0627377 0.0596828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7781033715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7359401808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.001965 -0.003065 0.002802 Rot= 1.000000 -0.000011 -0.000003 -0.000053 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1280 790. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2417 724. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99191947 A.U. after 10 cycles NFock= 10 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 -0.000186874 -0.000027151 -0.000034794 2 9 0.000176044 0.000034449 0.000069040 3 9 0.000169150 0.000016125 0.000066545 4 8 -0.000037178 0.000121843 0.000083681 5 7 0.000039211 -0.000114001 -0.000126052 6 7 0.000077803 -0.000059332 0.000229917 7 7 0.000188191 -0.000054898 0.000136837 8 7 0.000123964 -0.000213807 -0.000044851 9 7 -0.000251014 -0.000089802 0.000134740 10 6 0.000096069 -0.000126021 -0.000033151 11 6 0.000041523 0.000121997 -0.000233900 12 6 -0.000228894 0.000212879 -0.000168685 13 6 0.000054368 -0.000016051 -0.000196026 14 6 0.000017297 0.000083944 -0.000007432 15 6 0.000326351 -0.000185032 -0.000028741 16 6 0.000029817 0.000019898 -0.000014982 17 6 0.000100330 -0.000068560 0.000166838 18 6 -0.000119552 0.000184946 -0.000218144 19 6 0.000017012 0.000023386 -0.000120586 20 6 -0.000052338 -0.000062927 0.000121245 21 6 0.000117831 0.000554578 -0.000200106 22 6 0.000052135 -0.000068318 0.000053510 23 6 -0.000213149 0.000010738 -0.000137839 24 6 0.000075772 0.000022709 -0.000110132 25 6 -0.000299796 -0.000154274 0.000283185 26 6 -0.000123336 0.000108909 -0.000273403 27 6 -0.000113855 -0.000094397 0.000265363 28 6 -0.000261705 0.000060531 -0.000230013 29 6 0.000152503 -0.000122939 0.000375547 30 6 0.000056803 -0.000008958 0.000036501 31 6 0.000453710 0.000159100 -0.000227700 32 1 -0.000029248 -0.000101183 0.000121420 33 1 0.000008674 -0.000087516 -0.000043680 34 1 -0.000148343 -0.000079620 0.000087263 35 1 -0.000034133 0.000057642 0.000137054 36 1 -0.000139188 0.000058674 -0.000025908 37 1 0.000003714 -0.000044245 0.000023018 38 1 -0.000073491 -0.000029074 -0.000005185 39 1 0.000149505 -0.000014442 0.000033400 40 1 0.000013629 0.000009686 -0.000042198 41 1 -0.000018676 0.000000366 0.000063474 42 1 -0.000105047 0.000025291 0.000011321 43 1 -0.000013719 0.000025758 -0.000057695 44 1 -0.000020279 0.000020215 0.000041631 45 1 -0.000048870 -0.000079460 0.000068890 46 1 -0.000170312 -0.000079011 0.000039715 47 1 0.000066239 0.000042690 -0.000089854 48 1 0.000081351 0.000004665 0.000020921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554578 RMS 0.000137082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409749 RMS 0.000113445 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= -6.54D-05 DEPred=-7.35D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 2.5227D-01 2.9426D-01 Trust test= 8.89D-01 RLast= 9.81D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00230 0.00331 0.00400 0.00686 0.00754 Eigenvalues --- 0.01012 0.01089 0.01245 0.01447 0.01610 Eigenvalues --- 0.01610 0.01677 0.01703 0.01739 0.01791 Eigenvalues --- 0.02000 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02333 0.02412 0.02486 Eigenvalues --- 0.02537 0.02564 0.02586 0.03802 0.04593 Eigenvalues --- 0.04822 0.05156 0.05404 0.05613 0.05679 Eigenvalues --- 0.05869 0.06679 0.07095 0.09231 0.12637 Eigenvalues --- 0.14772 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16014 0.16102 0.16944 Eigenvalues --- 0.17277 0.18622 0.19889 0.21897 0.22015 Eigenvalues --- 0.22339 0.22595 0.23274 0.23631 0.23892 Eigenvalues --- 0.23973 0.24212 0.24645 0.24838 0.24881 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25192 Eigenvalues --- 0.25779 0.26500 0.27924 0.28503 0.29216 Eigenvalues --- 0.29609 0.30189 0.31949 0.32871 0.34441 Eigenvalues --- 0.34512 0.34531 0.34599 0.34821 0.35106 Eigenvalues --- 0.35193 0.35401 0.35475 0.35492 0.35540 Eigenvalues --- 0.35624 0.35640 0.35717 0.35931 0.36003 Eigenvalues --- 0.36037 0.38341 0.40153 0.41947 0.42533 Eigenvalues --- 0.43078 0.43211 0.44731 0.45790 0.46035 Eigenvalues --- 0.46696 0.46820 0.47306 0.47511 0.47710 Eigenvalues --- 0.47819 0.48081 0.48239 0.49542 0.51676 Eigenvalues --- 0.52963 0.53156 0.54864 0.56426 0.59074 Eigenvalues --- 0.61297 0.65117 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.83075267D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16806 0.25634 0.26828 0.30733 Iteration 1 RMS(Cart)= 0.01443095 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00009567 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29968 -0.00007 0.00196 -0.00197 -0.00002 3.29967 R2 3.24255 0.00015 0.00165 -0.00129 0.00036 3.24291 R3 2.55668 0.00011 0.00164 -0.00140 0.00024 2.55692 R4 2.53324 -0.00018 -0.00245 0.00212 -0.00033 2.53291 R5 2.65685 -0.00009 -0.00178 0.00138 -0.00040 2.65645 R6 1.83742 -0.00002 -0.00012 0.00009 -0.00003 1.83739 R7 2.55741 -0.00018 -0.00001 -0.00035 -0.00036 2.55705 R8 2.73839 0.00002 -0.00135 0.00129 -0.00006 2.73833 R9 2.53403 0.00012 0.00141 -0.00108 0.00033 2.53436 R10 2.45069 -0.00023 -0.00181 0.00146 -0.00035 2.45034 R11 2.60671 -0.00035 -0.00063 0.00007 -0.00056 2.60615 R12 2.49805 0.00011 0.00021 -0.00004 0.00017 2.49823 R13 2.50025 -0.00036 -0.00203 0.00139 -0.00064 2.49961 R14 2.56154 -0.00032 -0.00075 0.00029 -0.00046 2.56108 R15 2.19194 -0.00030 -0.00041 0.00025 -0.00017 2.19177 R16 2.94554 -0.00001 0.00187 -0.00223 -0.00036 2.94518 R17 2.92715 0.00001 0.00021 -0.00028 -0.00007 2.92708 R18 2.90340 -0.00041 -0.00057 -0.00010 -0.00067 2.90273 R19 2.89556 -0.00021 -0.00012 -0.00028 -0.00041 2.89515 R20 2.84836 0.00001 -0.00021 0.00007 -0.00014 2.84822 R21 2.06612 0.00014 0.00080 -0.00044 0.00036 2.06647 R22 2.06300 -0.00002 0.00012 -0.00011 0.00002 2.06302 R23 2.05784 0.00015 0.00022 0.00000 0.00022 2.05806 R24 2.63375 -0.00021 -0.00086 0.00065 -0.00021 2.63354 R25 2.63644 -0.00033 -0.00017 -0.00029 -0.00046 2.63598 R26 2.06089 -0.00010 -0.00032 0.00019 -0.00013 2.06076 R27 2.06447 0.00013 0.00018 0.00000 0.00019 2.06465 R28 2.06444 0.00005 0.00008 0.00002 0.00010 2.06454 R29 2.61497 0.00002 -0.00036 0.00039 0.00003 2.61500 R30 2.62763 0.00007 -0.00042 0.00048 0.00005 2.62768 R31 2.04646 0.00007 0.00016 -0.00004 0.00013 2.04659 R32 2.58403 0.00007 -0.00022 0.00032 0.00011 2.58414 R33 2.78895 -0.00010 -0.00004 -0.00018 -0.00022 2.78873 R34 2.61926 -0.00003 0.00042 -0.00047 -0.00005 2.61921 R35 2.04556 -0.00004 -0.00004 -0.00004 -0.00008 2.04548 R36 2.61758 -0.00008 0.00029 -0.00040 -0.00011 2.61747 R37 2.04687 -0.00005 0.00003 -0.00013 -0.00010 2.04677 R38 2.04146 0.00004 0.00025 -0.00021 0.00004 2.04151 R39 2.04071 -0.00005 -0.00007 -0.00004 -0.00011 2.04060 R40 2.64659 -0.00023 -0.00088 0.00051 -0.00036 2.64623 R41 2.64639 -0.00041 -0.00020 -0.00044 -0.00064 2.64575 R42 2.04154 -0.00001 0.00000 -0.00008 -0.00007 2.04146 R43 2.61824 0.00008 -0.00018 0.00030 0.00012 2.61836 R44 2.04888 0.00010 0.00050 -0.00032 0.00018 2.04907 R45 2.61886 0.00018 -0.00013 0.00039 0.00025 2.61912 R46 2.04730 0.00012 0.00022 0.00002 0.00024 2.04753 R47 2.64548 -0.00027 -0.00038 -0.00004 -0.00043 2.64505 R48 2.04842 0.00001 0.00019 -0.00018 0.00001 2.04843 R49 2.64432 -0.00018 -0.00038 0.00011 -0.00027 2.64405 R50 2.04860 -0.00002 0.00022 -0.00025 -0.00003 2.04857 R51 2.71217 0.00023 0.00051 -0.00010 0.00041 2.71257 A1 1.56146 -0.00013 -0.00089 0.00053 -0.00036 1.56110 A2 1.87625 -0.00007 0.00143 -0.00186 -0.00043 1.87582 A3 2.09676 -0.00009 -0.00045 0.00014 -0.00030 2.09645 A4 1.91102 -0.00011 -0.00084 0.00066 -0.00018 1.91085 A5 2.26789 0.00020 0.00137 -0.00086 0.00051 2.26841 A6 1.95296 0.00010 0.00141 -0.00131 0.00010 1.95305 A7 1.79164 -0.00010 0.00051 -0.00109 -0.00059 1.79106 A8 1.79076 -0.00005 0.00116 -0.00194 -0.00078 1.78998 A9 1.87518 -0.00000 0.00149 -0.00159 -0.00010 1.87508 A10 1.90182 -0.00009 0.00055 -0.00084 -0.00029 1.90153 A11 1.92957 0.00007 -0.00028 0.00002 -0.00026 1.92931 A12 1.92365 0.00032 0.00086 0.00025 0.00111 1.92476 A13 1.91128 -0.00023 -0.00289 0.00211 -0.00078 1.91050 A14 1.92184 -0.00006 0.00032 0.00000 0.00032 1.92216 A15 1.94544 -0.00031 -0.00172 0.00059 -0.00112 1.94432 A16 1.95910 0.00024 0.00008 0.00013 0.00021 1.95931 A17 1.85576 0.00008 -0.00009 0.00062 0.00052 1.85628 A18 1.92555 0.00002 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A37 2.11354 0.00011 0.00138 -0.00115 0.00024 2.11378 A38 2.18409 -0.00019 -0.00109 0.00060 -0.00049 2.18360 A39 2.08245 -0.00016 -0.00039 0.00022 -0.00017 2.08228 A40 2.04151 0.00024 0.00030 0.00004 0.00035 2.04186 A41 2.15920 -0.00007 0.00009 -0.00027 -0.00018 2.15902 A42 2.13266 -0.00007 -0.00031 0.00016 -0.00015 2.13251 A43 2.05937 -0.00010 -0.00256 0.00197 -0.00058 2.05879 A44 2.09113 0.00017 0.00286 -0.00213 0.00073 2.09186 A45 2.00344 -0.00003 -0.00060 0.00052 -0.00008 2.00336 A46 2.07338 -0.00023 -0.00112 0.00037 -0.00075 2.07262 A47 2.20629 0.00026 0.00173 -0.00090 0.00083 2.20712 A48 2.04655 0.00002 0.00059 -0.00045 0.00014 2.04669 A49 2.11197 0.00001 0.00037 -0.00032 0.00005 2.11203 A50 2.12466 -0.00003 -0.00096 0.00076 -0.00019 2.12447 A51 2.06670 0.00003 0.00087 -0.00070 0.00017 2.06687 A52 2.12026 0.00002 0.00080 -0.00067 0.00013 2.12039 A53 2.09622 -0.00005 -0.00167 0.00137 -0.00030 2.09592 A54 1.92787 0.00013 -0.00006 0.00069 0.00064 1.92851 A55 2.14071 0.00003 -0.00021 0.00030 0.00010 2.14081 A56 2.21458 -0.00016 0.00028 -0.00101 -0.00072 2.21385 A57 1.92138 -0.00003 0.00035 -0.00028 0.00007 1.92145 A58 2.11074 0.00005 0.00113 -0.00102 0.00011 2.11085 A59 2.25099 -0.00002 -0.00149 0.00130 -0.00019 2.25081 A60 2.06858 -0.00000 0.00054 -0.00052 0.00002 2.06859 A61 2.08422 0.00007 0.00080 -0.00058 0.00022 2.08443 A62 2.13039 -0.00007 -0.00134 0.00111 -0.00023 2.13016 A63 2.12110 0.00025 0.00097 -0.00015 0.00082 2.12192 A64 2.08446 -0.00021 -0.00116 0.00048 -0.00068 2.08378 A65 2.07763 -0.00005 0.00019 -0.00033 -0.00014 2.07749 A66 2.00330 0.00013 -0.00074 0.00167 0.00093 2.00423 A67 2.12346 -0.00002 0.00060 -0.00088 -0.00028 2.12318 A68 2.15641 -0.00010 0.00014 -0.00079 -0.00066 2.15576 A69 2.10723 0.00005 0.00000 0.00011 0.00011 2.10734 A70 2.10194 -0.00008 -0.00081 0.00051 -0.00030 2.10164 A71 2.07394 0.00003 0.00080 -0.00061 0.00019 2.07413 A72 2.10727 -0.00005 -0.00095 0.00074 -0.00021 2.10706 A73 2.07749 -0.00013 -0.00179 0.00114 -0.00065 2.07684 A74 2.09842 0.00018 0.00274 -0.00188 0.00086 2.09928 A75 2.08843 0.00013 0.00074 -0.00037 0.00037 2.08880 A76 2.09935 0.00006 0.00109 -0.00070 0.00039 2.09974 A77 2.09539 -0.00018 -0.00183 0.00107 -0.00077 2.09462 A78 2.08842 0.00020 0.00152 -0.00086 0.00066 2.08908 A79 2.09997 -0.00001 0.00040 -0.00032 0.00007 2.10004 A80 2.09480 -0.00018 -0.00192 0.00118 -0.00073 2.09406 A81 2.09736 -0.00027 -0.00150 0.00070 -0.00080 2.09656 A82 2.09219 0.00012 0.00036 -0.00005 0.00032 2.09250 A83 2.09364 0.00015 0.00114 -0.00066 0.00048 2.09412 A84 3.14157 -0.00004 -0.00064 -0.00036 -0.00100 3.14058 A85 3.14092 -0.00000 -0.00007 0.00001 -0.00005 3.14087 D1 0.00713 -0.00000 -0.00026 0.00002 -0.00024 0.00689 D2 3.13973 0.00003 0.00261 -0.00100 0.00160 3.14133 D3 -0.00612 0.00002 0.00099 -0.00078 0.00021 -0.00591 D4 3.12345 -0.00001 0.00043 -0.00076 -0.00033 3.12312 D5 -2.83231 -0.00023 0.00436 -0.00554 -0.00118 -2.83350 D6 -0.74830 0.00010 0.00654 -0.00662 -0.00007 -0.74837 D7 1.36610 0.00001 0.00711 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0.00027 0.00274 D80 -3.13716 0.00001 0.00034 -0.00015 0.00019 -3.13697 D81 0.00069 0.00000 0.00035 -0.00054 -0.00019 0.00050 D82 -3.14056 -0.00000 -0.00049 0.00020 -0.00028 -3.14084 D83 3.13474 -0.00001 0.00055 -0.00097 -0.00043 3.13431 D84 -0.00651 -0.00002 -0.00029 -0.00023 -0.00052 -0.00703 D85 0.00427 -0.00003 -0.00154 0.00138 -0.00016 0.00412 D86 -3.12406 0.00000 -0.00094 0.00139 0.00044 -3.12361 D87 3.13136 -0.00001 -0.00048 0.00033 -0.00015 3.13120 D88 0.00303 0.00002 0.00011 0.00034 0.00045 0.00347 D89 -2.93887 0.00003 -0.00199 0.00279 0.00081 -2.93807 D90 0.20433 0.00002 -0.00120 0.00169 0.00049 0.20483 D91 0.21775 0.00001 -0.00309 0.00388 0.00080 0.21855 D92 -2.92223 0.00000 -0.00230 0.00278 0.00048 -2.92174 D93 -3.14154 -0.00000 0.00004 -0.00018 -0.00013 3.14152 D94 0.00026 0.00001 0.00006 0.00029 0.00036 0.00062 D95 -0.00193 -0.00000 0.00016 -0.00021 -0.00006 -0.00198 D96 3.13987 0.00000 0.00018 0.00026 0.00043 3.14030 D97 3.14003 -0.00000 -0.00043 0.00053 0.00010 3.14013 D98 -0.00177 -0.00001 -0.00045 0.00006 -0.00039 -0.00216 D99 -0.00190 0.00000 0.00039 -0.00020 0.00019 -0.00171 D100 3.13949 -0.00000 0.00038 -0.00068 -0.00030 3.13919 D101 -3.13093 0.00000 0.00109 -0.00112 -0.00003 -3.13096 D102 0.02340 0.00001 0.00171 -0.00126 0.00045 0.02385 D103 0.00905 0.00001 0.00030 -0.00002 0.00028 0.00934 D104 -3.11980 0.00002 0.00092 -0.00017 0.00076 -3.11904 D105 3.13298 -0.00000 -0.00128 0.00122 -0.00006 3.13291 D106 -0.00613 -0.00001 -0.00193 0.00148 -0.00045 -0.00659 D107 -0.00704 -0.00001 -0.00052 0.00015 -0.00037 -0.00741 D108 3.13703 -0.00002 -0.00117 0.00041 -0.00076 3.13627 D109 -0.00496 -0.00000 0.00024 -0.00026 -0.00002 -0.00498 D110 -3.14012 0.00000 0.00011 0.00005 0.00016 -3.13996 D111 3.12410 -0.00002 -0.00038 -0.00011 -0.00049 3.12361 D112 -0.01107 -0.00001 -0.00051 0.00021 -0.00031 -0.01137 D113 0.00097 0.00001 0.00018 0.00001 0.00019 0.00116 D114 -3.13869 -0.00000 0.00020 -0.00028 -0.00008 -3.13877 D115 3.14005 0.00002 0.00084 -0.00025 0.00059 3.14064 D116 0.00039 0.00001 0.00085 -0.00054 0.00031 0.00071 D117 -0.00125 -0.00000 -0.00057 0.00041 -0.00016 -0.00141 D118 -3.14016 0.00000 -0.00061 0.00076 0.00014 -3.14002 D119 3.13393 -0.00001 -0.00043 0.00009 -0.00034 3.13359 D120 -0.00498 -0.00000 -0.00047 0.00044 -0.00003 -0.00502 D121 0.00324 0.00000 0.00036 -0.00029 0.00007 0.00331 D122 -3.14104 -0.00001 0.00040 -0.00063 -0.00023 -3.14127 D123 -3.14029 0.00001 0.00035 -0.00001 0.00035 -3.13994 D124 -0.00138 0.00000 0.00039 -0.00035 0.00004 -0.00134 Item Value Threshold Converged? Maximum Force 0.000410 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.075318 0.000006 NO RMS Displacement 0.014448 0.000004 NO Predicted change in Energy=-1.349178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758663 -1.712269 2.595281 2 9 0 -3.555572 -0.982574 1.772477 3 9 0 -6.992976 -0.953442 -1.398264 4 8 0 -0.816387 0.233289 -1.264458 5 7 0 -2.107312 2.016834 0.705015 6 7 0 1.552171 -1.056056 0.250998 7 7 0 -1.826994 2.726234 -0.412632 8 7 0 -3.643778 3.573399 0.622268 9 7 0 8.621835 1.003994 -1.672952 10 6 0 -1.514456 -0.226143 -0.134101 11 6 0 -0.880578 -1.586852 0.285012 12 6 0 -1.362816 0.810770 1.006531 13 6 0 -2.999841 -0.433975 -0.465620 14 6 0 -0.817093 -2.561215 -0.895562 15 6 0 0.486478 -1.415710 0.896204 16 6 0 -3.946419 -0.797609 0.490367 17 6 0 -3.470031 -0.255918 -1.766759 18 6 0 2.654750 -0.987393 1.076565 19 6 0 -5.289648 -0.978168 0.211032 20 6 0 -4.809102 -0.426757 -2.100254 21 6 0 -3.196470 2.527777 1.297708 22 6 0 2.412621 -1.306409 2.384069 23 6 0 -5.697215 -0.785081 -1.099568 24 6 0 3.948571 -0.573389 0.500018 25 6 0 -2.775561 3.647052 -0.415768 26 6 0 5.146413 -0.711427 1.212079 27 6 0 3.983340 -0.027674 -0.788853 28 6 0 6.350088 -0.305367 0.658811 29 6 0 5.181823 0.379839 -1.353213 30 6 0 6.370941 0.243651 -0.628550 31 6 0 7.615635 0.664039 -1.206891 32 1 0 -1.533737 -2.006679 1.055036 33 1 0 -0.306995 1.068519 1.109598 34 1 0 -1.732743 0.422314 1.954345 35 1 0 -0.156590 -2.172166 -1.671178 36 1 0 -1.812011 -2.712171 -1.321067 37 1 0 -0.434184 -3.528026 -0.560551 38 1 0 -1.004907 1.182527 -1.358205 39 1 0 -2.754432 0.017546 -2.532290 40 1 0 -5.988481 -1.257020 0.989175 41 1 0 -5.161890 -0.286217 -3.114603 42 1 0 -3.614364 2.115286 2.204518 43 1 0 3.097181 -1.313875 3.219159 44 1 0 -2.835508 4.396475 -1.191533 45 1 0 5.148185 -1.150432 2.203552 46 1 0 3.056780 0.074245 -1.341203 47 1 0 7.273360 -0.416903 1.215718 48 1 0 5.200856 0.803943 -2.350687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452200 0.000000 3 F 8.752835 4.676558 0.000000 4 O 4.600387 4.266665 6.290985 0.000000 5 N 5.068839 3.497625 6.092293 2.954038 0.000000 6 N 2.560455 5.330040 8.703455 3.093393 4.800062 7 N 5.952602 4.638743 6.418633 2.821649 1.353130 8 N 7.156295 4.699750 5.982639 4.765523 2.188714 9 N 9.350153 12.810413 15.739420 9.478443 11.036085 10 C 3.850346 2.893679 5.669326 1.405733 2.467092 11 C 2.835521 3.119823 6.371502 2.391211 3.829861 12 C 3.659307 2.934439 6.371356 2.406129 1.449061 13 C 5.012934 2.370416 4.133376 2.418855 2.858926 14 C 3.922971 4.136400 6.401498 2.818748 5.018471 15 C 1.746109 4.158560 7.837123 3.014152 4.306582 16 C 5.234985 1.353063 3.587857 3.733532 3.368899 17 C 6.247416 3.614075 3.610190 2.744715 3.623821 18 C 2.535170 6.249193 9.960147 4.361105 5.642752 19 C 6.542600 2.333485 2.343452 4.863617 4.397877 20 C 7.395985 4.108323 2.353613 4.132311 4.597863 21 C 5.941782 3.560467 5.813829 4.182603 1.341125 22 C 1.716074 6.008181 10.143761 5.109688 5.856019 23 C 7.495995 3.588074 1.340359 4.988662 4.898433 24 C 3.982799 7.622253 11.111497 5.144796 6.589764 25 C 7.090802 5.179794 6.317945 4.026464 2.088138 26 C 4.708214 8.724225 12.419228 6.525389 7.766404 27 C 4.968778 8.019191 11.032132 4.830287 6.596036 28 C 6.082213 9.991043 13.516246 7.439588 8.770539 29 C 6.287437 9.379135 12.247669 6.000656 7.749034 30 C 6.761388 10.286117 13.439485 7.215411 8.763751 31 C 8.192766 11.678348 14.699129 8.443213 10.001056 32 H 2.777432 2.377252 6.077111 3.303347 4.079235 33 H 3.328012 3.898672 7.421593 2.567729 2.074639 34 H 3.342806 2.308569 6.387703 3.352034 2.060005 35 H 4.387694 4.982667 6.949529 2.527246 5.196088 36 H 4.790193 3.949877 5.471881 3.109696 5.153223 37 H 3.831335 4.654611 7.095632 3.845654 5.928447 38 H 5.207694 4.581999 6.357746 0.972307 2.483594 39 H 6.451828 4.491446 4.493783 2.325933 3.859542 40 H 6.950596 2.570589 2.607879 5.835276 5.085504 41 H 8.348015 5.191216 2.596899 4.751456 5.405921 42 H 5.824623 3.128394 5.814821 4.837807 2.128241 43 H 2.452878 6.816287 11.102332 6.149191 6.670928 44 H 8.035843 6.183689 6.778561 4.627557 3.128874 45 H 4.442636 8.716042 12.665689 7.036895 8.057259 46 H 4.895802 7.384786 10.102326 3.877191 5.884599 47 H 6.783984 10.857980 14.513756 8.486343 9.704684 48 H 7.108235 9.842111 12.356579 6.141071 8.013597 6 7 8 9 10 6 N 0.000000 7 N 5.115161 0.000000 8 N 6.969044 2.255973 0.000000 9 N 7.610883 10.664546 12.740296 0.000000 10 C 3.200196 2.981911 4.420705 10.325972 0.000000 11 C 2.490214 4.470472 5.863208 10.042010 1.558520 12 C 3.543024 2.428680 3.603133 10.339740 1.548943 13 C 4.649875 3.371246 4.202047 11.772373 1.536056 14 C 3.032081 5.404650 6.922966 10.119704 2.553174 15 C 1.296666 4.921473 6.482689 8.867895 2.545649 16 C 5.509862 4.210088 4.383458 12.879702 2.575068 17 C 5.471204 3.664214 4.516781 12.157689 2.547692 18 C 1.379114 6.007891 7.789651 6.865244 4.407662 19 C 6.842379 5.108965 4.857444 14.177720 3.864807 20 C 6.811035 4.656435 4.977083 13.513686 3.841966 21 C 6.040617 2.200026 1.322735 12.280842 3.530344 22 C 2.313665 6.485220 7.974737 7.768637 4.788537 23 C 7.379095 5.270656 5.116411 14.441771 4.328973 24 C 2.457176 6.713985 8.651853 5.389743 5.510658 25 C 6.425968 1.322004 1.355266 11.767196 4.083058 26 C 3.736445 7.942644 9.796686 4.831628 6.812846 27 C 2.837154 6.440926 8.551720 4.833385 5.540203 28 C 4.873382 8.786538 10.720238 3.508900 7.904811 29 C 4.220150 7.450756 9.591276 3.510767 6.833271 30 C 5.067878 8.568312 10.627623 2.595269 7.914839 31 C 6.469140 9.697769 11.772195 1.159837 9.235901 32 H 3.327610 4.963921 5.981374 10.938086 2.141197 33 H 2.950849 2.715805 4.200718 9.352580 2.163539 34 H 3.984674 3.304468 3.918650 10.986943 2.197670 35 H 2.803627 5.326210 7.101542 9.335349 2.827262 36 H 4.065935 5.513776 6.829372 11.081464 2.770878 37 H 3.273355 6.409178 7.882308 10.187645 3.500182 38 H 3.760244 1.988206 4.074577 9.633541 1.934535 39 H 5.238906 3.562314 4.835935 11.451244 2.710763 40 H 7.579361 5.928689 5.381933 15.021999 4.726664 41 H 7.549738 5.243762 5.582608 13.918839 4.710709 42 H 6.369201 3.227603 2.151853 12.883878 3.919316 43 H 3.356115 7.332113 8.721801 7.734796 5.804714 44 H 7.145818 2.100831 2.149565 11.958737 4.922595 45 H 4.093006 8.397981 10.105130 5.633390 7.121076 46 H 2.465063 5.634406 7.810044 5.651931 4.737460 47 H 5.837055 9.764592 11.638668 3.490236 8.892924 48 H 4.851935 7.539359 9.733237 3.493199 7.146310 11 12 13 14 15 11 C 0.000000 12 C 2.549850 0.000000 13 C 2.526629 2.529124 0.000000 14 C 1.532047 3.909739 3.078050 0.000000 15 C 1.507211 2.896424 3.869469 2.494374 0.000000 16 C 3.172453 3.086796 1.393610 3.850167 4.494143 17 C 3.561800 3.642708 1.394900 3.620975 4.908202 18 C 3.672117 4.402173 5.887190 4.291840 2.217519 19 C 4.451502 4.387839 2.448922 4.871790 5.833055 20 C 4.740108 4.802132 2.438341 4.684371 6.164410 21 C 4.828984 2.528871 3.452530 6.030731 5.410767 22 C 3.915335 4.542464 6.178723 4.770909 2.436333 23 C 5.075420 5.076357 2.793025 5.197294 6.528311 24 C 4.939030 5.512104 7.016575 5.348892 3.585047 25 C 5.610330 3.473223 4.087489 6.527509 6.163904 26 C 6.160393 6.688004 8.321845 6.589937 4.723430 27 C 5.219379 5.701559 7.002455 5.429030 4.122390 28 C 7.352853 7.800997 9.418177 7.672901 5.972532 29 C 6.580605 6.970394 8.269809 6.696733 5.507280 30 C 7.534578 7.925031 9.396663 7.720518 6.301211 31 C 8.915039 9.248424 10.697825 9.033830 7.718371 32 H 1.093530 2.823045 2.633487 2.150796 2.110862 33 H 2.839003 1.091703 3.462690 4.178019 2.616588 34 H 2.747655 1.089080 2.862691 4.226327 3.069680 35 H 2.166432 4.186050 3.543834 1.090506 2.752673 36 H 2.171037 4.246246 2.707935 1.092568 3.446760 37 H 2.163885 4.705661 4.020542 1.092508 2.726102 38 H 3.222590 2.420388 2.718373 3.776893 3.749323 39 H 3.744678 3.884464 2.129606 3.616928 4.930749 40 H 5.166750 5.066837 3.424295 5.656537 6.477570 41 H 5.619491 5.711401 3.422485 5.383031 7.019002 42 H 4.986373 2.864681 3.742459 6.269361 5.567451 43 H 4.950384 5.413078 7.178127 5.814493 3.496036 44 H 6.465457 4.456185 4.887453 7.250590 7.012540 45 H 6.341707 6.904514 8.603960 6.868724 4.848820 46 H 4.572374 5.058375 6.140651 4.706500 3.719194 47 H 8.289855 8.725507 10.409892 8.631976 6.867421 48 H 7.046038 7.372432 8.505137 7.046800 6.139587 16 17 18 19 20 16 C 0.000000 17 C 2.369598 0.000000 18 C 6.629862 6.792090 0.000000 19 C 1.383797 2.782860 7.991413 0.000000 20 C 2.755553 1.390509 8.131148 2.424257 0.000000 21 C 3.503201 4.149067 6.829502 4.225389 4.782886 22 C 6.654500 7.275885 1.367467 8.009668 8.546124 23 C 2.365023 2.384430 8.633179 1.386025 1.385104 24 C 7.898179 7.763680 1.475730 9.251598 9.136726 25 C 4.684762 4.188155 7.293381 5.301525 4.854761 26 C 9.121836 9.128202 2.510559 10.487355 10.495945 27 C 8.069094 7.520714 2.483142 9.375047 8.898656 28 C 10.309642 10.115363 3.780899 11.667760 11.495855 29 C 9.386691 8.685032 3.762877 10.674397 10.051231 30 C 10.429962 9.919164 4.270007 11.754449 11.296403 31 C 11.777020 11.137853 5.705417 13.086393 12.504480 32 H 2.757124 3.844077 4.310781 3.984601 4.814564 33 H 4.136580 4.475753 3.605523 5.461061 5.727825 34 H 2.920926 4.162306 4.691254 4.201436 5.159911 35 H 4.574329 3.828843 4.105777 5.596127 4.987628 36 H 3.391539 2.996807 5.354946 4.177087 3.848741 37 H 4.571148 4.623634 4.321629 5.538289 5.579288 38 H 3.998831 2.883206 4.902014 5.048773 4.196705 39 H 3.349891 1.083006 6.579740 3.865823 2.146096 40 H 2.151717 3.865226 8.647877 1.082420 3.409523 41 H 3.838581 2.163328 8.897044 3.399260 1.083104 42 H 3.396105 4.627578 7.085243 4.043516 5.140082 43 H 7.571337 8.313058 2.212024 8.916302 9.570394 44 H 5.571483 4.730567 8.017058 6.072625 5.290030 45 H 9.261280 9.530854 2.741150 10.627708 10.871708 46 H 7.291061 6.548998 2.671011 8.554524 7.918287 47 H 11.249645 11.150853 4.655790 12.615609 12.529232 48 H 9.711292 8.754916 4.630075 10.944816 10.088439 21 22 23 24 25 21 C 0.000000 22 C 6.880630 0.000000 23 C 4.793295 8.841773 0.000000 24 C 7.829761 2.538919 9.779809 0.000000 25 C 2.089483 7.700201 5.352330 7.991541 0.000000 26 C 8.950055 3.033345 11.087533 1.400325 9.187159 27 C 7.901503 3.764273 9.715109 1.400072 7.702308 28 C 9.978560 4.413870 12.184396 2.421638 10.002689 29 C 9.046370 4.947645 10.944169 2.421573 8.652944 30 C 10.023127 5.210265 12.121078 2.794476 9.761501 31 C 11.253806 6.621859 13.391917 4.229908 10.839797 32 H 4.835790 4.222612 4.844498 5.693687 5.972442 33 H 3.242513 3.828952 6.113159 4.601879 3.881931 34 H 2.647007 4.511894 5.147934 5.948430 4.135679 35 H 6.335979 4.878054 5.740146 4.911469 6.503719 36 H 6.019284 5.792385 4.342528 6.408982 6.495207 37 H 6.910579 4.659471 5.959344 5.391032 7.548824 38 H 3.696826 5.646142 5.094715 5.574333 3.177622 39 H 4.600603 7.254094 3.369996 7.380674 4.201598 40 H 4.713301 8.516260 2.161113 9.972544 6.028818 41 H 5.590164 9.415382 2.143783 9.805532 5.333750 42 H 1.080318 6.932876 4.864912 8.205625 3.148935 43 H 7.619732 1.079839 9.811851 2.943962 8.503681 44 H 3.133472 8.535260 5.919995 8.578148 1.080296 45 H 9.164227 2.745947 11.343138 2.161963 9.626133 46 H 7.217120 4.024773 8.799389 2.145883 6.901998 47 H 10.876360 5.077701 13.180740 3.404546 10.961673 48 H 9.316517 5.886065 11.084144 3.404671 8.686220 26 27 28 29 30 26 C 0.000000 27 C 2.413293 0.000000 28 C 1.385577 2.788250 0.000000 29 C 2.787981 1.385977 2.425405 0.000000 30 C 2.408227 2.408309 1.399698 1.399173 0.000000 31 C 3.720266 3.721128 2.454017 2.454714 1.435433 32 H 6.806375 6.144471 8.075032 7.522890 8.389421 33 H 5.737453 4.817959 6.812306 6.055315 6.949561 34 H 7.011356 6.356196 8.218277 7.665048 8.507230 35 H 6.210375 4.745140 7.158955 5.925578 7.037890 36 H 7.670689 6.409046 8.736846 7.646913 8.727953 37 H 6.497577 5.640842 7.609121 6.887616 7.780739 38 H 6.930524 5.164432 7.770337 6.238587 7.471079 39 H 8.773543 6.959827 9.652962 8.031539 9.324579 40 H 11.150481 10.203425 12.379623 11.530038 12.554854 41 H 11.187587 9.439873 12.114647 10.513731 11.809632 42 H 9.258858 8.442609 10.370104 9.645834 10.546829 43 H 2.930984 4.301598 4.260736 5.302922 5.286611 44 H 9.776454 8.138300 10.483618 8.968673 10.115414 45 H 1.084320 3.401755 2.131884 3.872136 3.385174 46 H 3.391621 1.083508 3.871696 2.146937 3.394147 47 H 2.147245 3.872213 1.083982 3.407159 2.156853 48 H 3.872029 2.147850 3.407108 1.084058 2.156103 31 32 33 34 35 31 C 0.000000 32 H 9.795920 0.000000 33 H 8.264247 3.311302 0.000000 34 H 9.871373 2.597762 1.778746 0.000000 35 H 8.286561 3.058784 4.272866 4.728637 0.000000 36 H 10.014606 2.494198 4.739919 4.534271 1.776120 37 H 9.098942 2.476618 4.892219 4.859644 1.774515 38 H 8.637446 4.034158 2.567125 3.475724 3.474416 39 H 10.474394 4.296102 4.511967 4.619262 3.505016 40 H 13.913488 4.517861 6.140189 4.675791 6.475023 41 H 12.954054 5.788728 6.576413 6.160788 5.540155 42 H 11.826102 4.758246 3.637754 2.543469 6.734943 43 H 6.627102 5.158373 4.659878 5.286045 5.936251 44 H 11.097643 6.909563 4.771150 5.187157 7.110113 45 H 4.583856 6.833764 5.989948 7.062776 6.648166 46 H 4.598810 5.580775 4.279017 5.824201 3.934589 47 H 2.674812 8.950875 7.725252 9.075227 8.162062 48 H 2.675631 8.053154 6.509992 8.170296 6.166132 36 37 38 39 40 36 H 0.000000 37 H 1.772684 0.000000 38 H 3.977622 4.811578 0.000000 39 H 3.131545 4.673583 2.407591 0.000000 40 H 4.989748 6.197526 6.024748 4.948162 0.000000 41 H 4.508183 6.275644 4.745804 2.495439 4.297291 42 H 6.243602 7.043161 4.513568 5.251414 4.299528 43 H 6.831475 5.626652 6.634110 8.312234 9.355497 44 H 7.183117 8.304348 3.702477 4.580308 6.830720 45 H 7.956526 6.667538 7.482604 9.286751 11.203187 46 H 5.609782 5.076672 4.210212 5.932292 9.435024 47 H 9.708115 8.499438 8.815496 10.714146 13.290355 48 H 7.912236 7.329681 6.296018 7.996125 11.857635 41 42 43 44 45 41 H 0.000000 42 H 6.037806 0.000000 43 H 10.458723 7.604832 0.000000 44 H 5.571163 4.164565 9.341258 0.000000 45 H 11.633027 9.351320 2.294513 10.297288 0.000000 46 H 8.415547 7.825736 4.767117 7.309113 4.294077 47 H 13.168303 11.221953 4.717924 11.452190 2.455657 48 H 10.447896 10.008877 6.319319 8.878799 4.956153 46 47 48 46 H 0.000000 47 H 4.955665 0.000000 48 H 2.479633 4.301742 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830358 0.0628296 0.0597662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7105531976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.6684200056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.001003 0.000043 -0.001451 Rot= 1.000000 -0.000037 -0.000008 -0.000063 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3183 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3451 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99192468 A.U. after 10 cycles NFock= 10 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 -0.000061251 0.000012550 -0.000080937 2 9 0.000018798 -0.000097572 -0.000010312 3 9 0.000044256 0.000018277 0.000025850 4 8 0.000056302 -0.000258460 0.000028610 5 7 -0.000119325 -0.000293413 0.000174506 6 7 0.000012602 -0.000111751 0.000108341 7 7 -0.000320801 0.000270871 0.000123094 8 7 0.000307957 -0.000144686 -0.000150573 9 7 -0.000098560 -0.000025503 0.000025180 10 6 0.000042166 0.000025280 -0.000088568 11 6 -0.000024849 0.000060679 -0.000049278 12 6 0.000115391 -0.000000227 0.000032673 13 6 -0.000016563 0.000090871 -0.000010992 14 6 -0.000014486 -0.000047447 -0.000036538 15 6 0.000031738 -0.000025816 0.000055858 16 6 0.000004256 0.000034208 0.000068299 17 6 0.000025298 0.000001220 0.000017289 18 6 -0.000062895 0.000094286 -0.000016566 19 6 0.000022042 0.000016123 -0.000012529 20 6 -0.000040096 -0.000032941 0.000033862 21 6 0.000068216 -0.000074121 0.000120542 22 6 0.000080818 -0.000030894 0.000023678 23 6 -0.000048419 -0.000020674 -0.000080016 24 6 0.000064162 -0.000026598 0.000000035 25 6 -0.000136099 0.000325072 -0.000225584 26 6 0.000002130 0.000034425 -0.000078204 27 6 -0.000022700 0.000029361 -0.000013372 28 6 -0.000107451 -0.000010471 -0.000018287 29 6 0.000022419 -0.000048907 0.000116213 30 6 -0.000002460 0.000015520 -0.000053056 31 6 0.000155632 0.000042377 -0.000022845 32 1 -0.000033971 -0.000058599 0.000072696 33 1 -0.000006670 0.000018475 -0.000015319 34 1 0.000003413 0.000024777 -0.000043623 35 1 -0.000011388 0.000021851 0.000049391 36 1 -0.000014604 -0.000005402 -0.000010761 37 1 -0.000000515 -0.000009937 -0.000005198 38 1 0.000069859 0.000172529 -0.000086090 39 1 0.000016419 0.000009852 0.000023119 40 1 -0.000001038 0.000001182 -0.000011041 41 1 -0.000007875 0.000003218 0.000010427 42 1 -0.000021705 -0.000007071 0.000028868 43 1 0.000023968 0.000003875 -0.000021068 44 1 -0.000003959 0.000027334 -0.000024754 45 1 -0.000021363 -0.000029721 0.000035590 46 1 -0.000027517 -0.000013931 0.000013103 47 1 0.000023398 0.000008332 -0.000013416 48 1 0.000015320 0.000011597 -0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325072 RMS 0.000084192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406246 RMS 0.000071697 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= -5.20D-06 DEPred=-1.35D-05 R= 3.86D-01 Trust test= 3.86D-01 RLast= 4.70D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00283 0.00350 0.00605 0.00688 0.00886 Eigenvalues --- 0.00945 0.01088 0.01242 0.01448 0.01610 Eigenvalues --- 0.01628 0.01690 0.01727 0.01738 0.01792 Eigenvalues --- 0.02001 0.02096 0.02104 0.02153 0.02157 Eigenvalues --- 0.02160 0.02188 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02290 0.02342 0.02409 0.02489 Eigenvalues --- 0.02553 0.02565 0.02623 0.03828 0.04620 Eigenvalues --- 0.04862 0.05364 0.05496 0.05612 0.05674 Eigenvalues --- 0.05862 0.06726 0.07036 0.09213 0.12585 Eigenvalues --- 0.14575 0.15734 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16183 0.16871 Eigenvalues --- 0.17091 0.18343 0.19865 0.21449 0.21926 Eigenvalues --- 0.22318 0.22579 0.23119 0.23398 0.23651 Eigenvalues --- 0.23946 0.24172 0.24612 0.24780 0.24876 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25403 Eigenvalues --- 0.26268 0.26798 0.28105 0.29030 0.29322 Eigenvalues --- 0.29605 0.31286 0.32535 0.32933 0.34287 Eigenvalues --- 0.34506 0.34528 0.34604 0.34845 0.35081 Eigenvalues --- 0.35201 0.35390 0.35468 0.35492 0.35503 Eigenvalues --- 0.35614 0.35633 0.35712 0.35934 0.36026 Eigenvalues --- 0.36053 0.38551 0.39991 0.41905 0.42534 Eigenvalues --- 0.43009 0.43178 0.44609 0.44984 0.45845 Eigenvalues --- 0.46583 0.46813 0.47271 0.47475 0.47623 Eigenvalues --- 0.47828 0.48040 0.48237 0.49400 0.51947 Eigenvalues --- 0.52997 0.53265 0.54667 0.56201 0.59455 Eigenvalues --- 0.61564 0.65146 1.28024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.45811565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12465 0.25525 0.20188 0.18607 0.23215 Iteration 1 RMS(Cart)= 0.00797432 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29967 -0.00005 0.00146 -0.00160 -0.00013 3.29953 R2 3.24291 0.00007 0.00091 -0.00081 0.00010 3.24301 R3 2.55692 0.00001 0.00100 -0.00100 0.00000 2.55692 R4 2.53291 -0.00005 -0.00153 0.00151 -0.00002 2.53289 R5 2.65645 0.00008 -0.00097 0.00101 0.00003 2.65648 R6 1.83739 0.00016 -0.00006 0.00015 0.00009 1.83748 R7 2.55705 0.00029 0.00031 -0.00023 0.00008 2.55712 R8 2.73833 0.00020 -0.00094 0.00113 0.00019 2.73852 R9 2.53436 -0.00008 0.00076 -0.00078 -0.00002 2.53434 R10 2.45034 -0.00006 -0.00103 0.00098 -0.00005 2.45029 R11 2.60615 -0.00005 0.00002 -0.00017 -0.00015 2.60600 R12 2.49823 0.00000 0.00001 0.00003 0.00004 2.49826 R13 2.49961 0.00012 -0.00094 0.00092 -0.00002 2.49958 R14 2.56108 -0.00016 -0.00016 -0.00002 -0.00018 2.56090 R15 2.19177 -0.00010 -0.00016 0.00011 -0.00005 2.19172 R16 2.94518 0.00009 0.00170 -0.00173 -0.00003 2.94514 R17 2.92708 0.00009 0.00021 -0.00014 0.00007 2.92715 R18 2.90273 -0.00003 0.00017 -0.00038 -0.00021 2.90252 R19 2.89515 0.00002 0.00027 -0.00035 -0.00008 2.89507 R20 2.84822 0.00005 -0.00004 0.00006 0.00003 2.84824 R21 2.06647 0.00009 0.00027 -0.00013 0.00014 2.06661 R22 2.06302 -0.00000 0.00008 -0.00008 -0.00001 2.06301 R23 2.05806 -0.00005 -0.00002 0.00004 0.00001 2.05808 R24 2.63354 0.00002 -0.00045 0.00043 -0.00002 2.63352 R25 2.63598 -0.00004 0.00028 -0.00042 -0.00014 2.63584 R26 2.06076 -0.00004 -0.00012 0.00007 -0.00006 2.06070 R27 2.06465 0.00002 -0.00003 0.00009 0.00006 2.06472 R28 2.06454 0.00001 -0.00003 0.00006 0.00003 2.06457 R29 2.61500 0.00001 -0.00029 0.00031 0.00002 2.61502 R30 2.62768 0.00003 -0.00036 0.00041 0.00005 2.62773 R31 2.04659 -0.00000 0.00001 0.00002 0.00003 2.04661 R32 2.58414 -0.00002 -0.00026 0.00028 0.00003 2.58416 R33 2.78873 0.00000 0.00016 -0.00022 -0.00005 2.78867 R34 2.61921 0.00001 0.00036 -0.00037 -0.00002 2.61919 R35 2.04548 -0.00001 0.00004 -0.00006 -0.00003 2.04545 R36 2.61747 -0.00005 0.00031 -0.00038 -0.00007 2.61740 R37 2.04677 -0.00001 0.00011 -0.00014 -0.00003 2.04674 R38 2.04151 0.00003 0.00015 -0.00012 0.00003 2.04154 R39 2.04060 -0.00000 0.00004 -0.00007 -0.00002 2.04058 R40 2.64623 -0.00006 -0.00033 0.00023 -0.00010 2.64613 R41 2.64575 -0.00003 0.00041 -0.00058 -0.00017 2.64558 R42 2.04146 0.00004 0.00006 -0.00005 0.00002 2.04148 R43 2.61836 -0.00003 -0.00024 0.00025 0.00002 2.61838 R44 2.04907 0.00005 0.00021 -0.00014 0.00007 2.04913 R45 2.61912 0.00002 -0.00032 0.00040 0.00008 2.61920 R46 2.04753 0.00001 -0.00004 0.00011 0.00007 2.04760 R47 2.64505 -0.00003 0.00009 -0.00020 -0.00011 2.64493 R48 2.04843 0.00001 0.00013 -0.00012 0.00001 2.04844 R49 2.64405 -0.00004 -0.00005 -0.00003 -0.00008 2.64397 R50 2.04857 0.00001 0.00019 -0.00020 -0.00001 2.04857 R51 2.71257 0.00005 0.00002 0.00010 0.00012 2.71270 A1 1.56110 0.00002 -0.00034 0.00033 -0.00001 1.56109 A2 1.87582 0.00022 0.00144 -0.00119 0.00025 1.87607 A3 2.09645 0.00041 -0.00005 0.00049 0.00043 2.09689 A4 1.91085 -0.00024 -0.00047 0.00021 -0.00026 1.91058 A5 2.26841 -0.00017 0.00056 -0.00066 -0.00010 2.26831 A6 1.95305 0.00007 0.00096 -0.00091 0.00004 1.95310 A7 1.79106 0.00030 0.00088 -0.00064 0.00025 1.79130 A8 1.78998 0.00029 0.00153 -0.00140 0.00012 1.79011 A9 1.87508 -0.00004 0.00116 -0.00123 -0.00007 1.87501 A10 1.90153 0.00006 0.00068 -0.00044 0.00024 1.90177 A11 1.92931 0.00006 0.00006 0.00006 0.00012 1.92943 A12 1.92476 0.00005 -0.00034 0.00065 0.00031 1.92508 A13 1.91050 -0.00006 -0.00142 0.00100 -0.00042 1.91008 A14 1.92216 -0.00007 -0.00010 -0.00007 -0.00017 1.92198 A15 1.94432 -0.00005 -0.00030 0.00003 -0.00026 1.94405 A16 1.95931 0.00008 -0.00014 0.00047 0.00034 1.95964 A17 1.85628 -0.00000 -0.00051 0.00064 0.00012 1.85640 A18 1.92529 -0.00000 -0.00008 0.00008 0.00000 1.92529 A19 1.89991 0.00001 0.00094 -0.00108 -0.00014 1.89977 A20 1.87528 -0.00004 0.00012 -0.00019 -0.00007 1.87521 A21 1.93227 0.00027 0.00044 -0.00001 0.00043 1.93269 A22 1.89656 0.00003 0.00030 0.00010 0.00041 1.89696 A23 1.87910 -0.00021 0.00012 -0.00071 -0.00060 1.87850 A24 1.89891 -0.00007 -0.00068 0.00067 -0.00002 1.89889 A25 1.94856 -0.00006 -0.00042 0.00016 -0.00026 1.94831 A26 1.90769 0.00004 0.00027 -0.00022 0.00005 1.90774 A27 2.14608 -0.00001 0.00043 -0.00051 -0.00008 2.14600 A28 2.10599 -0.00000 -0.00029 0.00028 -0.00001 2.10597 A29 2.03110 0.00002 -0.00015 0.00024 0.00009 2.03120 A30 1.92440 -0.00007 -0.00146 0.00121 -0.00025 1.92415 A31 1.92863 0.00002 0.00026 -0.00030 -0.00003 1.92859 A32 1.91882 0.00002 0.00022 -0.00013 0.00009 1.91891 A33 1.90059 0.00002 0.00052 -0.00046 0.00005 1.90064 A34 1.89814 0.00002 0.00030 -0.00023 0.00007 1.89821 A35 1.89264 -0.00001 0.00019 -0.00011 0.00008 1.89272 A36 1.98578 -0.00004 -0.00044 0.00046 0.00002 1.98581 A37 2.11378 0.00001 0.00081 -0.00078 0.00004 2.11381 A38 2.18360 0.00002 -0.00038 0.00032 -0.00006 2.18354 A39 2.08228 0.00002 -0.00014 0.00012 -0.00003 2.08226 A40 2.04186 0.00002 -0.00008 0.00020 0.00013 2.04198 A41 2.15902 -0.00004 0.00022 -0.00032 -0.00010 2.15893 A42 2.13251 0.00000 -0.00010 0.00006 -0.00004 2.13248 A43 2.05879 -0.00003 -0.00138 0.00127 -0.00010 2.05868 A44 2.09186 0.00003 0.00147 -0.00134 0.00014 2.09200 A45 2.00336 -0.00000 -0.00037 0.00037 -0.00000 2.00336 A46 2.07262 0.00001 -0.00018 0.00005 -0.00013 2.07250 A47 2.20712 -0.00001 0.00056 -0.00043 0.00013 2.20725 A48 2.04669 0.00003 0.00031 -0.00027 0.00005 2.04674 A49 2.11203 -0.00000 0.00023 -0.00023 -0.00000 2.11203 A50 2.12447 -0.00002 -0.00054 0.00049 -0.00004 2.12442 A51 2.06687 0.00000 0.00050 -0.00048 0.00001 2.06689 A52 2.12039 0.00001 0.00048 -0.00046 0.00002 2.12041 A53 2.09592 -0.00001 -0.00097 0.00094 -0.00003 2.09589 A54 1.92851 -0.00003 -0.00059 0.00069 0.00011 1.92861 A55 2.14081 0.00003 -0.00024 0.00033 0.00009 2.14089 A56 2.21385 0.00000 0.00083 -0.00102 -0.00019 2.21367 A57 1.92145 -0.00005 0.00020 -0.00025 -0.00005 1.92140 A58 2.11085 0.00006 0.00074 -0.00067 0.00007 2.11092 A59 2.25081 -0.00001 -0.00094 0.00091 -0.00003 2.25078 A60 2.06859 -0.00001 0.00038 -0.00041 -0.00003 2.06857 A61 2.08443 0.00002 0.00040 -0.00035 0.00005 2.08448 A62 2.13016 -0.00001 -0.00079 0.00077 -0.00002 2.13013 A63 2.12192 -0.00001 0.00001 0.00015 0.00016 2.12208 A64 2.08378 0.00001 -0.00027 0.00015 -0.00012 2.08366 A65 2.07749 0.00000 0.00026 -0.00030 -0.00004 2.07745 A66 2.00423 -0.00033 -0.00135 0.00114 -0.00021 2.00403 A67 2.12318 0.00016 0.00068 -0.00054 0.00014 2.12332 A68 2.15576 0.00016 0.00067 -0.00061 0.00006 2.15582 A69 2.10734 0.00001 -0.00009 0.00012 0.00003 2.10737 A70 2.10164 -0.00003 -0.00034 0.00024 -0.00009 2.10155 A71 2.07413 0.00002 0.00043 -0.00037 0.00006 2.07419 A72 2.10706 -0.00003 -0.00052 0.00046 -0.00006 2.10700 A73 2.07684 -0.00001 -0.00076 0.00063 -0.00013 2.07670 A74 2.09928 0.00005 0.00128 -0.00109 0.00019 2.09948 A75 2.08880 0.00003 0.00022 -0.00011 0.00011 2.08891 A76 2.09974 0.00001 0.00047 -0.00038 0.00009 2.09983 A77 2.09462 -0.00004 -0.00069 0.00049 -0.00019 2.09443 A78 2.08908 0.00005 0.00055 -0.00037 0.00018 2.08926 A79 2.10004 -0.00001 0.00023 -0.00023 0.00000 2.10004 A80 2.09406 -0.00004 -0.00078 0.00060 -0.00018 2.09388 A81 2.09656 -0.00006 -0.00042 0.00020 -0.00022 2.09634 A82 2.09250 0.00001 -0.00001 0.00009 0.00008 2.09259 A83 2.09412 0.00005 0.00042 -0.00029 0.00014 2.09426 A84 3.14058 0.00004 0.00038 0.00005 0.00043 3.14100 A85 3.14087 0.00000 0.00000 0.00004 0.00005 3.14092 D1 0.00689 -0.00000 0.00003 -0.00011 -0.00009 0.00681 D2 3.14133 -0.00001 0.00054 -0.00040 0.00013 3.14146 D3 -0.00591 0.00002 0.00053 -0.00021 0.00032 -0.00559 D4 3.12312 -0.00000 0.00060 -0.00069 -0.00008 3.12303 D5 -2.83350 -0.00002 0.00440 -0.00469 -0.00029 -2.83379 D6 -0.74837 0.00005 0.00503 -0.00486 0.00018 -0.74820 D7 1.36607 0.00004 0.00539 -0.00519 0.00019 1.36626 D8 3.03425 -0.00001 0.00018 -0.00025 -0.00007 3.03418 D9 0.01112 -0.00001 -0.00014 -0.00046 -0.00060 0.01051 D10 -1.03300 -0.00004 -0.00467 0.00496 0.00029 -1.03272 D11 1.05144 0.00005 -0.00506 0.00584 0.00078 1.05222 D12 3.11577 0.00001 -0.00451 0.00524 0.00073 3.11650 D13 1.96269 -0.00002 -0.00436 0.00531 0.00095 1.96364 D14 -2.23605 0.00007 -0.00475 0.00619 0.00144 -2.23461 D15 -0.17172 0.00002 -0.00420 0.00558 0.00139 -0.17033 D16 -0.01745 0.00002 0.00016 0.00043 0.00060 -0.01685 D17 3.13040 0.00002 -0.00080 0.00101 0.00021 3.13061 D18 -3.02525 -0.00004 -0.00014 0.00009 -0.00005 -3.02530 D19 0.12260 -0.00004 -0.00110 0.00066 -0.00044 0.12216 D20 -0.00578 -0.00002 -0.00058 0.00041 -0.00017 -0.00595 D21 -3.13988 -0.00001 -0.00112 0.00072 -0.00040 -3.14029 D22 0.00106 0.00003 0.00103 -0.00060 0.00043 0.00149 D23 -3.12722 0.00002 0.00032 -0.00017 0.00015 -3.12708 D24 -0.00153 0.00001 0.00008 0.00035 0.00043 -0.00110 D25 3.13453 0.00001 -0.00006 0.00015 0.00009 3.13462 D26 0.01525 -0.00000 -0.00009 -0.00022 -0.00030 0.01495 D27 -3.13292 -0.00001 0.00092 -0.00081 0.00011 -3.13281 D28 -0.00847 -0.00000 -0.00000 -0.00009 -0.00009 -0.00856 D29 3.13877 0.00000 0.00014 0.00011 0.00026 3.13903 D30 -0.91498 0.00002 0.00161 -0.00333 -0.00172 -0.91670 D31 1.25414 0.00004 0.00118 -0.00284 -0.00167 1.25248 D32 -2.98280 0.00003 0.00094 -0.00243 -0.00149 -2.98428 D33 -2.98519 -0.00006 0.00029 -0.00244 -0.00215 -2.98734 D34 -0.81607 -0.00004 -0.00014 -0.00195 -0.00209 -0.81816 D35 1.23018 -0.00004 -0.00037 -0.00154 -0.00191 1.22827 D36 1.18063 0.00003 0.00156 -0.00341 -0.00186 1.17877 D37 -2.93343 0.00005 0.00113 -0.00293 -0.00180 -2.93523 D38 -0.88719 0.00004 0.00089 -0.00252 -0.00162 -0.88881 D39 1.22598 0.00021 0.00614 0.00339 0.00953 1.23551 D40 -0.85705 0.00005 0.00593 0.00285 0.00878 -0.84826 D41 -2.96391 0.00008 0.00631 0.00258 0.00889 -2.95501 D42 -3.00323 0.00022 0.00776 0.00201 0.00977 -2.99346 D43 1.19692 0.00007 0.00755 0.00148 0.00902 1.20595 D44 -0.90994 0.00009 0.00793 0.00121 0.00913 -0.90080 D45 -0.89282 0.00014 0.00570 0.00364 0.00933 -0.88348 D46 -2.97585 -0.00002 0.00548 0.00310 0.00859 -2.96726 D47 1.20048 0.00001 0.00586 0.00283 0.00870 1.20917 D48 -3.06303 -0.00010 -0.00312 -0.00022 -0.00334 -3.06637 D49 0.07299 -0.00008 -0.00248 -0.00020 -0.00268 0.07031 D50 1.15806 -0.00005 -0.00370 0.00064 -0.00306 1.15500 D51 -1.98910 -0.00003 -0.00306 0.00066 -0.00240 -1.99151 D52 -0.96088 -0.00003 -0.00230 -0.00077 -0.00307 -0.96395 D53 2.17515 -0.00001 -0.00166 -0.00075 -0.00241 2.17274 D54 1.11718 0.00003 0.00161 -0.00114 0.00047 1.11766 D55 -0.98482 0.00004 0.00174 -0.00115 0.00059 -0.98422 D56 -3.07333 0.00003 0.00120 -0.00074 0.00046 -3.07288 D57 -1.07099 -0.00004 0.00206 -0.00183 0.00023 -1.07076 D58 3.11020 -0.00003 0.00219 -0.00185 0.00034 3.11054 D59 1.02168 -0.00005 0.00165 -0.00144 0.00021 1.02189 D60 -3.12453 0.00001 0.00139 -0.00100 0.00039 -3.12414 D61 1.05665 0.00002 0.00152 -0.00102 0.00051 1.05716 D62 -1.03187 0.00000 0.00098 -0.00061 0.00037 -1.03150 D63 1.92877 0.00001 -0.00082 0.00118 0.00036 1.92913 D64 -1.22082 0.00001 -0.00025 0.00086 0.00061 -1.22022 D65 -2.17477 0.00001 -0.00136 0.00163 0.00026 -2.17451 D66 0.95882 0.00000 -0.00080 0.00131 0.00051 0.95933 D67 -0.10610 -0.00001 -0.00020 0.00026 0.00006 -0.10604 D68 3.02749 -0.00001 0.00037 -0.00006 0.00031 3.02779 D69 -0.00244 -0.00005 0.00064 -0.00107 -0.00043 -0.00287 D70 3.13200 0.00001 0.00097 -0.00075 0.00022 3.13223 D71 -3.13869 -0.00007 0.00003 -0.00109 -0.00106 -3.13975 D72 -0.00424 -0.00001 0.00036 -0.00076 -0.00041 -0.00465 D73 -3.13384 -0.00001 -0.00123 0.00101 -0.00022 -3.13406 D74 0.01539 -0.00002 -0.00154 0.00129 -0.00025 0.01514 D75 0.00254 0.00001 -0.00063 0.00102 0.00039 0.00293 D76 -3.13142 0.00000 -0.00094 0.00130 0.00036 -3.13105 D77 3.13734 0.00006 0.00041 0.00037 0.00077 3.13811 D78 -0.00236 0.00005 0.00041 0.00018 0.00059 -0.00177 D79 0.00274 0.00000 0.00008 0.00005 0.00014 0.00287 D80 -3.13697 -0.00001 0.00009 -0.00014 -0.00005 -3.13701 D81 0.00050 -0.00000 0.00045 -0.00057 -0.00012 0.00038 D82 -3.14084 -0.00001 -0.00009 -0.00009 -0.00017 -3.14102 D83 3.13431 0.00000 0.00076 -0.00084 -0.00009 3.13423 D84 -0.00703 -0.00000 0.00022 -0.00036 -0.00014 -0.00718 D85 0.00412 -0.00003 -0.00098 0.00049 -0.00049 0.00363 D86 -3.12361 -0.00001 -0.00108 0.00103 -0.00005 -3.12366 D87 3.13120 -0.00001 -0.00022 0.00004 -0.00018 3.13102 D88 0.00347 0.00001 -0.00031 0.00057 0.00026 0.00373 D89 -2.93807 0.00002 -0.00219 0.00304 0.00085 -2.93721 D90 0.20483 0.00003 -0.00133 0.00225 0.00092 0.20575 D91 0.21855 0.00000 -0.00298 0.00351 0.00054 0.21908 D92 -2.92174 0.00001 -0.00212 0.00272 0.00060 -2.92114 D93 3.14152 0.00001 0.00015 -0.00011 0.00004 3.14155 D94 0.00062 0.00001 -0.00028 0.00045 0.00017 0.00079 D95 -0.00198 0.00002 0.00015 0.00008 0.00022 -0.00176 D96 3.14030 0.00002 -0.00029 0.00064 0.00035 3.14066 D97 3.14013 -0.00001 -0.00041 0.00037 -0.00005 3.14008 D98 -0.00216 -0.00001 0.00003 -0.00021 -0.00018 -0.00234 D99 -0.00171 -0.00000 0.00012 -0.00011 0.00001 -0.00170 D100 3.13919 -0.00000 0.00056 -0.00068 -0.00012 3.13907 D101 -3.13096 0.00001 0.00083 -0.00071 0.00012 -3.13084 D102 0.02385 0.00001 0.00087 -0.00065 0.00022 0.02407 D103 0.00934 0.00000 -0.00002 0.00008 0.00005 0.00939 D104 -3.11904 0.00000 0.00002 0.00014 0.00016 -3.11888 D105 3.13291 -0.00001 -0.00089 0.00075 -0.00014 3.13278 D106 -0.00659 -0.00001 -0.00103 0.00084 -0.00020 -0.00678 D107 -0.00741 -0.00000 -0.00006 -0.00002 -0.00008 -0.00749 D108 3.13627 0.00000 -0.00020 0.00007 -0.00013 3.13614 D109 -0.00498 0.00000 0.00019 -0.00019 0.00001 -0.00497 D110 -3.13996 -0.00000 -0.00006 0.00008 0.00002 -3.13994 D111 3.12361 0.00000 0.00014 -0.00024 -0.00010 3.12351 D112 -0.01137 -0.00000 -0.00011 0.00002 -0.00009 -0.01146 D113 0.00116 -0.00000 -0.00003 0.00007 0.00004 0.00120 D114 -3.13877 0.00000 0.00021 -0.00019 0.00002 -3.13875 D115 3.14064 -0.00000 0.00011 -0.00002 0.00010 3.14073 D116 0.00071 0.00000 0.00036 -0.00028 0.00008 0.00078 D117 -0.00141 -0.00000 -0.00028 0.00024 -0.00005 -0.00146 D118 -3.14002 -0.00001 -0.00058 0.00055 -0.00002 -3.14004 D119 3.13359 0.00000 -0.00003 -0.00003 -0.00005 3.13353 D120 -0.00502 -0.00000 -0.00032 0.00029 -0.00003 -0.00505 D121 0.00331 0.00000 0.00020 -0.00018 0.00002 0.00333 D122 -3.14127 0.00000 0.00050 -0.00050 -0.00000 -3.14127 D123 -3.13994 -0.00000 -0.00004 0.00008 0.00004 -3.13990 D124 -0.00134 0.00000 0.00025 -0.00024 0.00002 -0.00132 Item Value Threshold Converged? Maximum Force 0.000406 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.063068 0.000006 NO RMS Displacement 0.007969 0.000004 NO Predicted change in Energy=-6.444092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760046 -1.706744 2.598017 2 9 0 -3.553870 -0.982594 1.769094 3 9 0 -6.988242 -0.950776 -1.405002 4 8 0 -0.811421 0.234213 -1.264601 5 7 0 -2.115027 2.017325 0.706293 6 7 0 1.554092 -1.055769 0.252528 7 7 0 -1.845353 2.728219 -0.413072 8 7 0 -3.661724 3.564200 0.631148 9 7 0 8.624728 0.994428 -1.677565 10 6 0 -1.511482 -0.222721 -0.134440 11 6 0 -0.879311 -1.583252 0.287752 12 6 0 -1.361309 0.816104 1.004698 13 6 0 -2.996374 -0.430518 -0.467679 14 6 0 -0.817418 -2.560138 -0.890762 15 6 0 0.488063 -1.412950 0.898500 16 6 0 -3.943716 -0.795635 0.486968 17 6 0 -3.465136 -0.251687 -1.769147 18 6 0 2.656781 -0.986718 1.077786 19 6 0 -5.286580 -0.976447 0.205989 20 6 0 -4.803811 -0.422748 -2.104230 21 6 0 -3.203953 2.521956 1.304771 22 6 0 2.414554 -1.303406 2.385852 23 6 0 -5.692855 -0.782223 -1.104833 24 6 0 3.950851 -0.575105 0.500160 25 6 0 -2.799892 3.642878 -0.411707 26 6 0 5.148915 -0.713851 1.211600 27 6 0 3.985548 -0.030872 -0.789239 28 6 0 6.352771 -0.309847 0.657199 29 6 0 5.184278 0.374590 -1.354661 30 6 0 6.373691 0.237804 -0.630678 31 6 0 7.618630 0.656092 -1.210175 32 1 0 -1.533000 -2.000690 1.058729 33 1 0 -0.306641 1.080309 1.103080 34 1 0 -1.724849 0.425954 1.954294 35 1 0 -0.156160 -2.173624 -1.666958 36 1 0 -1.812589 -2.710154 -1.316091 37 1 0 -0.436182 -3.526953 -0.553809 38 1 0 -0.999066 1.183451 -1.360561 39 1 0 -2.748684 0.022604 -2.533603 40 1 0 -5.986109 -1.256514 0.983051 41 1 0 -5.155585 -0.281452 -3.118808 42 1 0 -3.614365 2.107470 2.214104 43 1 0 3.099242 -1.310135 3.220826 44 1 0 -2.868882 4.391545 -1.187464 45 1 0 5.150676 -1.151938 2.203519 46 1 0 3.058707 0.071444 -1.341110 47 1 0 7.276286 -0.421915 1.213605 48 1 0 5.203323 0.797607 -2.352593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.753949 4.676624 0.000000 4 O 4.599635 4.266725 6.291027 0.000000 5 N 5.070834 3.492754 6.084029 2.960286 0.000000 6 N 2.560390 5.328846 8.702293 3.092150 4.807520 7 N 5.960173 4.631524 6.400643 2.830933 1.353171 8 N 7.155660 4.688271 5.966291 4.775657 2.188776 9 N 9.350410 12.810399 15.736040 9.475726 11.048594 10 C 3.850777 2.893475 5.669152 1.405751 2.467570 11 C 2.835501 3.115835 6.370595 2.391148 3.829664 12 C 3.661089 2.937165 6.371098 2.406385 1.449161 13 C 5.013774 2.370388 4.133311 2.418877 2.854281 14 C 3.922786 4.129364 6.397935 2.819254 5.018719 15 C 1.746038 4.156966 7.836764 3.013438 4.310430 16 C 5.235649 1.353064 3.587863 3.733610 3.362283 17 C 6.248318 3.614035 3.610209 2.744607 3.619255 18 C 2.535181 6.249008 9.959518 4.359573 5.650879 19 C 6.543457 2.333586 2.343417 4.863679 4.389957 20 C 7.397045 4.108335 2.353609 4.132281 4.591574 21 C 5.938659 3.552451 5.807200 4.190423 1.341115 22 C 1.716127 6.008776 10.144333 5.108522 5.862190 23 C 7.497051 3.588156 1.340350 4.988693 4.890655 24 C 3.982819 7.622144 11.110109 5.142821 6.599853 25 C 7.095777 5.169078 6.295281 4.037381 2.088393 26 C 4.708520 8.724763 12.418266 6.523497 7.776858 27 C 4.968492 8.018333 11.029481 4.827749 6.606720 28 C 6.082489 9.991518 13.514663 7.437404 8.781899 29 C 6.287244 9.378433 12.244565 5.998019 7.760538 30 C 6.761564 10.286143 13.437021 7.213023 8.775677 31 C 8.193015 11.678446 14.696282 8.440777 10.013485 32 H 2.777386 2.371719 6.077167 3.303533 4.075219 33 H 3.337712 3.904310 7.420214 2.564487 2.075018 34 H 3.337287 2.315950 6.394025 3.351477 2.059662 35 H 4.387188 4.976891 6.945598 2.527635 5.199378 36 H 4.790149 3.941432 5.467239 3.110351 5.150783 37 H 3.831205 4.646463 7.091594 3.846088 5.928355 38 H 5.207498 4.584050 6.358234 0.972354 2.492508 39 H 6.452547 4.491320 4.493892 2.325539 3.857118 40 H 6.951362 2.570736 2.607785 5.835374 5.077391 41 H 8.349146 5.191212 2.596875 4.751395 5.400070 42 H 5.816450 3.122529 5.816686 4.844272 2.128294 43 H 2.452963 6.817529 11.103367 6.147955 6.677085 44 H 8.042892 6.171856 6.749581 4.639235 3.129142 45 H 4.443093 8.717025 12.665514 7.035331 8.066992 46 H 4.895153 7.383125 10.099020 3.874305 5.894560 47 H 6.784450 10.858876 14.512531 8.484280 9.716172 48 H 7.107955 9.841028 12.352693 6.138264 8.025131 6 7 8 9 10 6 N 0.000000 7 N 5.130090 0.000000 8 N 6.977980 2.255762 0.000000 9 N 7.610681 10.687730 12.762868 0.000000 10 C 3.200228 2.982810 4.421587 10.324992 0.000000 11 C 2.490167 4.473609 5.861400 10.041597 1.558503 12 C 3.545311 2.429106 3.603260 10.341532 1.548982 13 C 4.649341 3.362358 4.196175 11.770485 1.535946 14 C 3.032210 5.408471 6.921980 10.119690 2.552894 15 C 1.296640 4.930956 6.485694 8.867745 2.545936 16 C 5.508949 4.198898 4.371323 12.878482 2.574905 17 C 5.470500 3.652735 4.512322 12.154259 2.547522 18 C 1.379036 6.024336 7.799605 6.865369 4.407675 19 C 6.841291 5.094098 4.841321 14.175917 3.864630 20 C 6.810136 4.641237 4.968139 13.509852 3.841811 21 C 6.045356 2.199847 1.322723 12.294119 3.531152 22 C 2.313610 6.498830 7.980835 7.769020 4.788895 23 C 7.378042 5.254047 5.102011 14.438757 4.328809 24 C 2.456992 6.733641 8.666158 5.389902 5.510352 25 C 6.440161 1.322024 1.355172 11.795704 4.084083 26 C 3.736239 7.962863 9.811524 4.831850 6.812777 27 C 2.836842 6.461694 8.568711 4.833462 5.539216 28 C 4.873139 8.808210 10.737739 3.509138 7.904478 29 C 4.219862 7.472741 9.610868 3.510722 6.832197 30 C 5.067732 8.590820 10.647378 2.595308 7.914182 31 C 6.469049 9.720908 11.793810 1.159809 9.235176 32 H 3.327608 4.962494 5.973466 10.937892 2.141329 33 H 2.957802 2.716976 4.201073 9.354609 2.163558 34 H 3.980323 3.304447 3.918008 10.983047 2.197525 35 H 2.803389 5.334198 7.105836 9.334916 2.826930 36 H 4.065968 5.512932 6.824848 11.081164 2.770250 37 H 3.273854 6.413481 7.879891 10.188514 3.500012 38 H 3.759625 2.000061 4.089574 9.630869 1.934751 39 H 5.238254 3.554295 4.836547 11.446910 2.710505 40 H 7.578166 5.913808 5.363384 15.020725 4.726500 41 H 7.548857 5.228457 5.575197 13.914097 4.710561 42 H 6.369209 3.227505 2.151756 12.891057 3.920149 43 H 3.356036 7.345920 8.727900 7.735389 5.805089 44 H 7.163065 2.100939 2.149523 11.995152 4.923702 45 H 4.092803 8.417042 10.117940 5.633715 7.121366 46 H 2.464581 5.654159 7.826451 5.652053 4.735949 47 H 5.836860 9.786405 11.656261 3.490443 8.892793 48 H 4.851654 7.561271 9.754271 3.492910 7.144920 11 12 13 14 15 11 C 0.000000 12 C 2.550145 0.000000 13 C 2.526148 2.528912 0.000000 14 C 1.532003 3.909935 3.076057 0.000000 15 C 1.507226 2.898299 3.869485 2.494349 0.000000 16 C 3.170268 3.087810 1.393598 3.845172 4.493451 17 C 3.562358 3.641494 1.394826 3.620901 4.908427 18 C 3.672050 4.404606 5.886932 4.291956 2.217465 19 C 4.449598 4.388499 2.448860 4.866658 5.832377 20 C 4.740258 4.801146 2.438276 4.683191 6.164480 21 C 4.826077 2.528895 3.449894 6.028565 5.411055 22 C 3.915339 4.545003 6.179215 4.770871 2.436305 23 C 5.074559 5.076126 2.792969 5.193910 6.528010 24 C 4.938820 5.514441 7.015807 5.348963 3.584907 25 C 5.611623 3.473669 4.078517 6.529710 6.171603 26 C 6.160265 6.690784 8.321417 6.589828 4.723379 27 C 5.218874 5.703022 7.000739 5.429178 4.122014 28 C 7.352623 7.803561 9.417347 7.672783 5.972425 29 C 6.580105 6.971816 8.267889 6.696879 5.506947 30 C 7.534308 7.927112 9.395282 7.720632 6.301109 31 C 8.914789 9.250436 10.696276 9.033995 7.718318 32 H 1.093604 2.822539 2.633785 2.150710 2.110879 33 H 2.843812 1.091700 3.461870 4.182003 2.624832 34 H 2.743940 1.089088 2.866404 4.223094 3.064841 35 H 2.166190 4.186717 3.541681 1.090475 2.752312 36 H 2.170997 4.245492 2.705160 1.092601 3.446760 37 H 2.163922 4.706053 4.018694 1.092523 2.726250 38 H 3.222720 2.420870 2.718708 3.777323 3.749160 39 H 3.746115 3.882528 2.129487 3.619293 4.931195 40 H 5.164260 5.068036 3.424237 5.650308 6.476614 41 H 5.620129 5.710031 3.422412 5.382964 7.019246 42 H 4.981243 2.864708 3.743696 6.264956 5.563640 43 H 4.950394 5.415592 7.178810 5.814455 3.496001 44 H 6.467832 4.456695 4.877155 7.254132 7.022285 45 H 6.341683 6.907700 8.604079 6.868460 4.848831 46 H 4.571564 5.059039 6.138310 4.706632 3.718533 47 H 8.289732 8.728366 10.409338 8.631824 6.867416 48 H 7.045449 7.373339 8.502718 7.047036 6.139205 16 17 18 19 20 16 C 0.000000 17 C 2.369593 0.000000 18 C 6.629640 6.791404 0.000000 19 C 1.383809 2.782822 7.991065 0.000000 20 C 2.755560 1.390537 8.130419 2.424203 0.000000 21 C 3.496063 4.148528 6.834509 4.217046 4.780388 22 C 6.655162 7.276049 1.367481 8.010379 8.546413 23 C 2.365058 2.384432 8.632616 1.386015 1.385069 24 C 7.897657 7.762166 1.475702 9.250824 9.135106 25 C 4.670797 4.177658 7.309380 5.282360 4.838351 26 C 9.121826 9.126901 2.510597 10.487124 10.494581 27 C 8.067638 7.518090 2.482951 9.373204 8.895819 28 C 10.309346 10.113449 3.780925 11.667153 11.493806 29 C 9.385163 8.681957 3.762738 10.672385 10.047861 30 C 10.429094 9.916563 4.270096 11.753142 11.293548 31 C 11.776062 11.134917 5.705571 13.084921 12.501211 32 H 2.755108 3.845653 4.310773 3.983165 4.815850 33 H 4.138487 4.472135 3.613185 5.462125 5.724557 34 H 2.927234 4.165551 4.686426 4.208234 5.164486 35 H 4.569883 3.828004 4.105484 5.591277 4.985723 36 H 3.384982 2.996704 5.355011 4.170262 3.847181 37 H 4.565753 4.623741 4.322188 5.532516 5.578178 38 H 4.000138 2.882372 4.901059 5.049952 4.196309 39 H 3.349845 1.083020 6.578747 3.865797 2.146217 40 H 2.151715 3.865175 8.647619 1.082406 3.409442 41 H 3.838571 2.163351 8.896171 3.399184 1.083087 42 H 3.394038 4.631866 7.084666 4.042199 5.144394 43 H 7.572446 8.313315 2.212011 8.917545 9.570889 44 H 5.555702 4.717359 8.036791 6.049985 5.268949 45 H 9.261828 9.530202 2.741184 10.628135 10.871074 46 H 7.288869 6.545850 2.670639 8.551924 7.914908 47 H 11.249715 11.149167 4.655886 12.615403 12.527440 48 H 9.709265 8.751206 4.629923 10.942197 10.084328 21 22 23 24 25 21 C 0.000000 22 C 6.882568 0.000000 23 C 4.787319 8.842318 0.000000 24 C 7.837755 2.538990 9.778546 0.000000 25 C 2.089505 7.712491 5.332090 8.012204 0.000000 26 C 8.958210 3.033674 11.086682 1.400270 9.208678 27 C 7.911431 3.764116 9.712652 1.399979 7.725359 28 C 9.988465 4.414177 12.182981 2.421620 10.026856 29 C 9.057934 4.947573 10.941328 2.421492 8.678585 30 C 10.034668 5.210523 12.118861 2.794596 9.787599 31 C 11.266530 6.622194 13.389380 4.230094 10.867569 32 H 4.827727 4.222634 4.844590 5.693586 5.968003 33 H 3.242444 3.838294 6.111891 4.607618 3.882994 34 H 2.646290 4.506838 5.153933 5.943921 4.135490 35 H 6.337877 4.877614 5.736460 4.911130 6.511273 36 H 6.014963 5.792414 4.337973 6.408935 6.492588 37 H 6.906820 4.659663 5.955651 5.391690 7.550748 38 H 3.709059 5.645606 5.095187 5.572833 3.192504 39 H 4.602949 7.253852 3.370055 7.378668 4.196600 40 H 4.703268 8.517111 2.161067 9.971994 6.008442 41 H 5.588918 9.415555 2.143717 9.803588 5.317711 42 H 1.080335 6.929029 4.866805 8.207698 3.148925 43 H 7.621447 1.079826 9.812797 2.944067 8.516303 44 H 3.133508 8.550775 5.894873 8.603745 1.080306 45 H 9.170882 2.746371 11.343018 2.161886 9.645787 46 H 7.226798 4.024351 8.796272 2.145745 6.924024 47 H 10.886234 5.078152 13.179666 3.404554 10.986061 48 H 9.329093 5.885945 11.080589 3.404588 8.712867 26 27 28 29 30 26 C 0.000000 27 C 2.413139 0.000000 28 C 1.385586 2.788146 0.000000 29 C 2.787768 1.386021 2.425163 0.000000 30 C 2.408259 2.408434 1.399638 1.399130 0.000000 31 C 3.720381 3.721343 2.454083 2.454830 1.435499 32 H 6.806417 6.144066 8.074996 7.522515 8.389321 33 H 5.744030 4.820631 6.817559 6.057121 6.952881 34 H 7.007095 6.351717 8.214123 7.660800 8.503166 35 H 6.209738 4.745052 7.158321 5.925470 7.037599 36 H 7.670527 6.408941 8.736616 7.646782 8.727853 37 H 6.497963 5.641782 7.609612 6.888612 7.781624 38 H 6.929173 5.162108 7.768578 6.236026 7.468903 39 H 8.771601 6.956691 9.650297 8.027807 9.321221 40 H 11.150582 10.201821 12.379432 11.528354 12.553954 41 H 11.185800 9.436630 12.112031 10.509775 11.806126 42 H 9.260667 8.446968 10.373581 9.651688 10.552237 43 H 2.931501 4.301473 4.261245 5.302900 5.286985 44 H 9.803349 8.166980 10.514027 9.000958 10.148336 45 H 1.084356 3.401605 2.131960 3.871959 3.385236 46 H 3.391458 1.083543 3.871626 2.147122 3.394335 47 H 2.147309 3.872112 1.083986 3.406891 2.156684 48 H 3.871813 2.147889 3.406837 1.084055 2.155953 31 32 33 34 35 31 C 0.000000 32 H 9.795854 0.000000 33 H 8.266863 3.316396 0.000000 34 H 9.867494 2.593732 1.778781 0.000000 35 H 8.286332 3.058589 4.275960 4.725681 0.000000 36 H 10.014526 2.494249 4.742138 4.531919 1.776156 37 H 9.099928 2.476442 4.897848 4.855586 1.774545 38 H 8.635126 4.034452 2.561174 3.476899 3.474813 39 H 10.470625 4.298425 4.506415 4.620839 3.506519 40 H 13.912485 4.515496 6.142598 4.683199 6.469308 41 H 12.949998 5.790571 6.571985 6.164960 5.539173 42 H 11.832682 4.748047 3.637372 2.542689 6.734211 43 H 6.627570 5.158410 4.668952 5.281095 5.935797 44 H 11.132925 6.905840 4.772416 5.187038 7.119707 45 H 4.584002 6.833920 5.998017 7.058662 6.647326 46 H 4.599115 5.580031 4.279888 5.819603 3.934701 47 H 2.674698 8.950979 7.731084 9.071269 8.161334 48 H 2.675604 8.052678 6.510091 8.166209 6.166228 36 37 38 39 40 36 H 0.000000 37 H 1.772775 0.000000 38 H 3.977934 4.812025 0.000000 39 H 3.134737 4.676174 2.405153 0.000000 40 H 4.981705 6.190195 6.026321 4.948123 0.000000 41 H 4.508215 6.275767 4.744895 2.495613 4.297181 42 H 6.238444 7.036257 4.524581 5.257071 4.296167 43 H 6.831526 5.626844 6.633491 8.311913 9.357036 44 H 7.180977 8.307957 3.717263 4.573202 6.806527 45 H 7.956303 6.667574 7.481713 9.285461 11.203949 46 H 5.609584 5.077652 4.207428 5.928762 9.432597 47 H 9.707885 8.499833 8.813908 10.711638 13.290629 48 H 7.912126 7.330857 6.293061 7.991734 11.855350 41 42 43 44 45 41 H 0.000000 42 H 6.043364 0.000000 43 H 10.459030 7.600397 0.000000 44 H 5.549414 4.164542 9.357386 0.000000 45 H 11.632022 9.351460 2.295282 10.321932 0.000000 46 H 8.411857 7.830380 4.766725 7.336428 4.293879 47 H 13.165900 11.225198 4.718639 11.482985 2.455825 48 H 10.443104 10.016091 6.319235 8.912597 4.955972 46 47 48 46 H 0.000000 47 H 4.955597 0.000000 48 H 2.479876 4.301416 0.000000 Symmetry turned off 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 0.0627752 0.0597548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7914760238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7493164181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000182 0.000002 -0.000387 Rot= 1.000000 -0.000001 0.000040 0.000012 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3614 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 596. Error on total polarization charges = 0.00843 SCF Done: E(RwB97XD) = -1794.99192821 A.U. after 9 cycles NFock= 9 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 -0.000020979 0.000007716 -0.000058298 2 9 0.000020686 0.000025790 0.000002343 3 9 0.000035782 0.000016656 0.000017666 4 8 0.000060498 0.000173656 -0.000010930 5 7 -0.000007460 -0.000044580 0.000063862 6 7 -0.000007977 -0.000067305 0.000072363 7 7 -0.000106573 0.000000744 -0.000021612 8 7 0.000211776 -0.000145934 -0.000047642 9 7 -0.000038979 -0.000012257 0.000015632 10 6 0.000003723 -0.000001003 0.000016820 11 6 -0.000013806 -0.000000439 -0.000012749 12 6 -0.000029213 0.000004085 0.000041352 13 6 -0.000041413 -0.000001752 -0.000021499 14 6 -0.000005207 -0.000067935 -0.000048408 15 6 -0.000040694 0.000064499 0.000035006 16 6 -0.000007960 -0.000014424 0.000036897 17 6 -0.000004698 0.000028679 -0.000007067 18 6 -0.000038635 0.000019070 0.000013210 19 6 0.000044287 0.000011977 0.000017619 20 6 -0.000011259 -0.000014977 0.000018451 21 6 -0.000043898 -0.000108914 0.000161837 22 6 0.000057658 0.000003472 0.000018067 23 6 -0.000044434 -0.000015429 -0.000061818 24 6 0.000055634 -0.000031968 0.000030494 25 6 0.000025711 0.000204712 -0.000168881 26 6 0.000035403 0.000010295 -0.000018897 27 6 0.000005844 0.000062033 -0.000087809 28 6 -0.000063831 -0.000027358 0.000038408 29 6 -0.000018677 -0.000026102 0.000043177 30 6 0.000002913 0.000016404 -0.000047094 31 6 0.000038018 0.000018127 -0.000012398 32 1 0.000003420 -0.000009844 0.000010122 33 1 0.000022581 -0.000024298 0.000017908 34 1 -0.000018311 -0.000006336 -0.000001458 35 1 0.000002220 0.000008296 0.000010841 36 1 0.000018291 -0.000014509 -0.000002416 37 1 0.000000456 0.000002761 -0.000012980 38 1 -0.000062600 -0.000043593 -0.000046625 39 1 -0.000028168 -0.000000852 0.000012667 40 1 -0.000005638 -0.000001644 -0.000002771 41 1 -0.000006716 0.000002515 -0.000003465 42 1 -0.000017679 -0.000011745 0.000017243 43 1 0.000027353 0.000001272 -0.000011655 44 1 0.000003687 0.000016056 -0.000020490 45 1 -0.000011473 -0.000014809 0.000019289 46 1 0.000007887 -0.000002051 0.000007074 47 1 0.000012261 -0.000001325 0.000004573 48 1 0.000000187 0.000012564 -0.000015958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211776 RMS 0.000048195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227982 RMS 0.000039457 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= -3.54D-06 DEPred=-6.44D-06 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 4.2426D-01 8.7054D-02 Trust test= 5.49D-01 RLast= 2.90D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00440 0.00667 0.00692 0.00872 Eigenvalues --- 0.00963 0.01087 0.01248 0.01493 0.01610 Eigenvalues --- 0.01629 0.01687 0.01727 0.01772 0.01799 Eigenvalues --- 0.02001 0.02091 0.02105 0.02154 0.02160 Eigenvalues --- 0.02184 0.02189 0.02190 0.02199 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02370 0.02434 0.02490 Eigenvalues --- 0.02558 0.02570 0.02743 0.03819 0.04860 Eigenvalues --- 0.04868 0.05358 0.05495 0.05615 0.05671 Eigenvalues --- 0.05880 0.06739 0.07494 0.09173 0.12654 Eigenvalues --- 0.14161 0.15739 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16044 0.16184 0.16890 Eigenvalues --- 0.17418 0.18892 0.19950 0.21729 0.22230 Eigenvalues --- 0.22404 0.22538 0.23176 0.23505 0.23767 Eigenvalues --- 0.24117 0.24321 0.24556 0.24851 0.24973 Eigenvalues --- 0.24999 0.25000 0.25000 0.25229 0.25981 Eigenvalues --- 0.26664 0.27387 0.28487 0.29058 0.29532 Eigenvalues --- 0.29856 0.31343 0.32661 0.32862 0.34396 Eigenvalues --- 0.34512 0.34528 0.34614 0.34820 0.35151 Eigenvalues --- 0.35222 0.35359 0.35483 0.35491 0.35544 Eigenvalues --- 0.35616 0.35703 0.35728 0.35932 0.36020 Eigenvalues --- 0.36172 0.38767 0.40017 0.41925 0.42514 Eigenvalues --- 0.43063 0.43130 0.44288 0.45476 0.46172 Eigenvalues --- 0.46686 0.46832 0.47143 0.47474 0.47623 Eigenvalues --- 0.47807 0.48182 0.48292 0.49512 0.51894 Eigenvalues --- 0.52952 0.53219 0.54845 0.56154 0.60317 Eigenvalues --- 0.61758 0.65093 1.27876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.14720385D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70099 0.32897 0.10082 -0.10683 -0.03977 RFO-DIIS coefs: 0.01581 Iteration 1 RMS(Cart)= 0.00650072 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29953 -0.00002 -0.00002 -0.00012 -0.00014 3.29940 R2 3.24301 0.00004 -0.00004 0.00016 0.00012 3.24313 R3 2.55692 0.00000 -0.00000 -0.00000 -0.00001 2.55691 R4 2.53289 -0.00004 0.00002 -0.00006 -0.00003 2.53286 R5 2.65648 0.00009 -0.00013 0.00027 0.00014 2.65662 R6 1.83748 -0.00003 -0.00003 0.00005 0.00003 1.83751 R7 2.55712 0.00014 -0.00020 0.00038 0.00018 2.55730 R8 2.73852 -0.00010 -0.00002 0.00001 -0.00001 2.73851 R9 2.53434 -0.00007 0.00009 -0.00018 -0.00009 2.53425 R10 2.45029 -0.00002 -0.00001 -0.00003 -0.00004 2.45026 R11 2.60600 0.00001 -0.00010 0.00002 -0.00008 2.60592 R12 2.49826 -0.00005 0.00005 -0.00007 -0.00002 2.49824 R13 2.49958 0.00005 -0.00014 0.00018 0.00004 2.49962 R14 2.56090 0.00002 -0.00004 -0.00004 -0.00008 2.56082 R15 2.19172 -0.00004 -0.00000 -0.00004 -0.00005 2.19167 R16 2.94514 0.00005 -0.00038 0.00044 0.00006 2.94521 R17 2.92715 -0.00006 -0.00011 0.00004 -0.00007 2.92708 R18 2.90252 0.00004 0.00007 -0.00013 -0.00006 2.90246 R19 2.89507 0.00008 -0.00003 0.00013 0.00009 2.89516 R20 2.84824 0.00003 -0.00012 0.00019 0.00007 2.84832 R21 2.06661 0.00001 0.00002 0.00007 0.00010 2.06671 R22 2.06301 0.00002 0.00002 -0.00000 0.00002 2.06304 R23 2.05808 0.00001 0.00001 0.00001 0.00002 2.05810 R24 2.63352 -0.00001 0.00006 -0.00008 -0.00002 2.63349 R25 2.63584 0.00002 -0.00005 -0.00002 -0.00007 2.63577 R26 2.06070 -0.00001 0.00004 -0.00008 -0.00004 2.06066 R27 2.06472 -0.00001 -0.00001 0.00003 0.00002 2.06473 R28 2.06457 -0.00000 0.00001 -0.00000 0.00001 2.06458 R29 2.61502 -0.00002 0.00002 -0.00003 -0.00001 2.61501 R30 2.62773 0.00001 0.00000 0.00005 0.00005 2.62779 R31 2.04661 -0.00003 0.00001 -0.00003 -0.00003 2.04658 R32 2.58416 -0.00003 0.00004 -0.00005 -0.00001 2.58415 R33 2.78867 0.00003 -0.00006 0.00006 0.00001 2.78868 R34 2.61919 0.00003 -0.00005 0.00006 0.00002 2.61920 R35 2.04545 0.00000 -0.00001 -0.00000 -0.00001 2.04544 R36 2.61740 -0.00002 -0.00003 -0.00003 -0.00006 2.61734 R37 2.04674 0.00001 -0.00002 0.00001 -0.00001 2.04673 R38 2.04154 0.00002 -0.00003 0.00008 0.00005 2.04159 R39 2.04058 0.00001 -0.00002 0.00002 -0.00000 2.04057 R40 2.64613 -0.00001 -0.00001 -0.00006 -0.00008 2.64605 R41 2.64558 0.00007 -0.00012 0.00009 -0.00003 2.64555 R42 2.04148 0.00003 -0.00005 0.00010 0.00005 2.04153 R43 2.61838 -0.00005 0.00004 -0.00009 -0.00004 2.61834 R44 2.04913 0.00002 -0.00001 0.00008 0.00008 2.04921 R45 2.61920 -0.00003 0.00005 -0.00003 0.00002 2.61922 R46 2.04760 -0.00001 0.00004 -0.00001 0.00002 2.04762 R47 2.64493 0.00004 -0.00007 0.00004 -0.00002 2.64491 R48 2.04844 0.00001 -0.00001 0.00003 0.00002 2.04846 R49 2.64397 -0.00000 -0.00002 -0.00003 -0.00005 2.64392 R50 2.04857 0.00002 -0.00002 0.00004 0.00002 2.04859 R51 2.71270 -0.00000 0.00004 0.00003 0.00007 2.71277 A1 1.56109 0.00004 -0.00010 0.00019 0.00009 1.56118 A2 1.87607 0.00000 -0.00033 0.00047 0.00014 1.87621 A3 2.09689 -0.00008 -0.00020 0.00028 0.00008 2.09697 A4 1.91058 0.00003 0.00009 -0.00016 -0.00007 1.91051 A5 2.26831 0.00005 0.00004 -0.00001 0.00003 2.26834 A6 1.95310 0.00005 -0.00011 0.00023 0.00011 1.95321 A7 1.79130 0.00010 -0.00047 0.00084 0.00037 1.79168 A8 1.79011 0.00023 -0.00059 0.00117 0.00058 1.79068 A9 1.87501 0.00007 -0.00034 0.00070 0.00036 1.87537 A10 1.90177 -0.00002 -0.00033 0.00034 0.00001 1.90178 A11 1.92943 0.00000 0.00005 0.00021 0.00026 1.92969 A12 1.92508 -0.00007 -0.00015 -0.00000 -0.00015 1.92492 A13 1.91008 0.00001 0.00038 -0.00058 -0.00020 1.90989 A14 1.92198 0.00001 0.00037 -0.00063 -0.00026 1.92172 A15 1.94405 0.00006 0.00005 0.00007 0.00013 1.94418 A16 1.95964 -0.00005 -0.00044 0.00054 0.00010 1.95974 A17 1.85640 -0.00001 0.00008 -0.00006 0.00002 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1.92832 A55 2.14089 0.00008 -0.00006 0.00032 0.00026 2.14115 A56 2.21367 0.00007 -0.00024 0.00027 0.00004 2.21370 A57 1.92140 -0.00004 0.00004 -0.00016 -0.00012 1.92128 A58 2.11092 0.00005 -0.00008 0.00025 0.00017 2.11110 A59 2.25078 -0.00001 0.00004 -0.00010 -0.00006 2.25072 A60 2.06857 -0.00000 0.00000 -0.00003 -0.00003 2.06854 A61 2.08448 0.00001 0.00001 0.00004 0.00005 2.08453 A62 2.13013 -0.00001 -0.00001 -0.00000 -0.00002 2.13012 A63 2.12208 -0.00006 0.00017 -0.00019 -0.00002 2.12205 A64 2.08366 0.00004 -0.00013 0.00014 0.00001 2.08367 A65 2.07745 0.00002 -0.00003 0.00005 0.00001 2.07747 A66 2.00403 -0.00020 0.00066 -0.00124 -0.00058 2.00345 A67 2.12332 0.00009 -0.00030 0.00058 0.00029 2.12361 A68 2.15582 0.00011 -0.00036 0.00066 0.00030 2.15612 A69 2.10737 -0.00001 0.00002 -0.00002 -0.00000 2.10737 A70 2.10155 -0.00001 -0.00000 -0.00008 -0.00008 2.10147 A71 2.07419 0.00002 -0.00002 0.00011 0.00009 2.07427 A72 2.10700 -0.00002 0.00001 -0.00008 -0.00008 2.10693 A73 2.07670 0.00001 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-0.74983 D7 1.36626 -0.00007 0.00032 -0.00210 -0.00179 1.36447 D8 3.03418 0.00003 0.00015 0.00042 0.00057 3.03475 D9 0.01051 0.00003 0.00067 -0.00043 0.00024 0.01075 D10 -1.03272 0.00003 0.00090 0.00003 0.00093 -1.03179 D11 1.05222 -0.00001 0.00058 0.00023 0.00081 1.05303 D12 3.11650 0.00001 0.00068 0.00021 0.00089 3.11739 D13 1.96364 0.00003 0.00026 0.00107 0.00133 1.96496 D14 -2.23461 -0.00001 -0.00007 0.00127 0.00121 -2.23340 D15 -0.17033 0.00001 0.00004 0.00126 0.00129 -0.16904 D16 -0.01685 -0.00002 -0.00069 0.00055 -0.00014 -0.01699 D17 3.13061 -0.00001 -0.00038 0.00028 -0.00010 3.13051 D18 -3.02530 -0.00002 -0.00008 -0.00043 -0.00051 -3.02581 D19 0.12216 -0.00001 0.00023 -0.00071 -0.00048 0.12168 D20 -0.00595 -0.00001 0.00027 -0.00058 -0.00030 -0.00625 D21 -3.14029 0.00000 -0.00013 0.00011 -0.00002 -3.14030 D22 0.00149 0.00001 -0.00058 0.00113 0.00056 0.00205 D23 -3.12708 0.00000 -0.00008 0.00028 0.00019 -3.12688 D24 -0.00110 -0.00002 -0.00046 0.00020 -0.00027 -0.00137 D25 3.13462 -0.00001 -0.00022 0.00017 -0.00005 3.13457 D26 0.01495 0.00001 0.00037 -0.00039 -0.00002 0.01493 D27 -3.13281 -0.00000 0.00004 -0.00010 -0.00006 -3.13287 D28 -0.00856 0.00001 0.00008 0.00011 0.00019 -0.00838 D29 3.13903 -0.00001 -0.00018 0.00014 -0.00004 3.13899 D30 -0.91670 -0.00000 0.00418 0.00017 0.00436 -0.91234 D31 1.25248 0.00002 0.00378 0.00090 0.00468 1.25715 D32 -2.98428 -0.00002 0.00373 0.00060 0.00433 -2.97995 D33 -2.98734 0.00002 0.00487 -0.00064 0.00422 -2.98311 D34 -0.81816 0.00005 0.00446 0.00008 0.00454 -0.81362 D35 1.22827 0.00001 0.00441 -0.00022 0.00419 1.23246 D36 1.17877 0.00005 0.00426 0.00051 0.00477 1.18354 D37 -2.93523 0.00007 0.00385 0.00123 0.00509 -2.93015 D38 -0.88881 0.00003 0.00380 0.00094 0.00474 -0.88407 D39 1.23551 -0.00007 -0.00225 -0.00026 -0.00250 1.23301 D40 -0.84826 -0.00003 -0.00198 -0.00055 -0.00253 -0.85079 D41 -2.95501 -0.00004 -0.00196 -0.00053 -0.00249 -2.95750 D42 -2.99346 -0.00004 -0.00295 0.00079 -0.00215 -2.99562 D43 1.20595 -0.00000 -0.00267 0.00050 -0.00218 1.20377 D44 -0.90080 -0.00001 -0.00266 0.00052 -0.00214 -0.90294 D45 -0.88348 -0.00006 -0.00233 -0.00034 -0.00267 -0.88615 D46 -2.96726 -0.00002 -0.00206 -0.00063 -0.00269 -2.96995 D47 1.20917 -0.00003 -0.00204 -0.00061 -0.00265 1.20652 D48 -3.06637 0.00005 0.00033 0.00035 0.00067 -3.06569 D49 0.07031 0.00004 0.00045 0.00028 0.00073 0.07104 D50 1.15500 -0.00004 0.00048 -0.00028 0.00020 1.15520 D51 -1.99151 -0.00005 0.00061 -0.00035 0.00026 -1.99125 D52 -0.96395 0.00003 0.00019 0.00049 0.00068 -0.96326 D53 2.17274 0.00002 0.00031 0.00043 0.00074 2.17348 D54 1.11766 -0.00001 -0.00098 0.00105 0.00007 1.11773 D55 -0.98422 -0.00001 -0.00097 0.00108 0.00011 -0.98412 D56 -3.07288 -0.00002 -0.00102 0.00100 -0.00002 -3.07289 D57 -1.07076 0.00000 -0.00038 0.00016 -0.00023 -1.07099 D58 3.11054 -0.00000 -0.00037 0.00018 -0.00019 3.11035 D59 1.02189 -0.00001 -0.00042 0.00010 -0.00032 1.02157 D60 -3.12414 0.00001 -0.00066 0.00081 0.00015 -3.12400 D61 1.05716 0.00001 -0.00065 0.00083 0.00018 1.05734 D62 -1.03150 0.00001 -0.00070 0.00075 0.00006 -1.03144 D63 1.92913 -0.00003 -0.00053 0.00045 -0.00009 1.92905 D64 -1.22022 -0.00004 -0.00010 -0.00029 -0.00040 -1.22061 D65 -2.17451 0.00002 -0.00086 0.00109 0.00023 -2.17427 D66 0.95933 0.00001 -0.00043 0.00035 -0.00007 0.95925 D67 -0.10604 0.00001 -0.00046 0.00050 0.00004 -0.10600 D68 3.02779 0.00000 -0.00003 -0.00024 -0.00026 3.02753 D69 -0.00287 0.00001 0.00011 -0.00014 -0.00003 -0.00290 D70 3.13223 -0.00000 0.00003 -0.00001 0.00002 3.13225 D71 -3.13975 0.00002 -0.00000 -0.00007 -0.00008 -3.13983 D72 -0.00465 0.00001 -0.00009 0.00006 -0.00003 -0.00468 D73 -3.13406 -0.00000 0.00002 -0.00018 -0.00016 -3.13422 D74 0.01514 0.00000 0.00010 -0.00013 -0.00003 0.01511 D75 0.00293 -0.00001 0.00014 -0.00025 -0.00011 0.00282 D76 -3.13105 -0.00001 0.00022 -0.00020 0.00002 -3.13103 D77 3.13811 -0.00001 -0.00010 0.00026 0.00016 3.13827 D78 -0.00177 -0.00001 -0.00009 0.00019 0.00011 -0.00167 D79 0.00287 0.00000 -0.00002 0.00013 0.00011 0.00298 D80 -3.13701 0.00000 -0.00000 0.00007 0.00006 -3.13695 D81 0.00038 0.00001 -0.00008 0.00024 0.00016 0.00054 D82 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14103 D83 3.13423 0.00000 -0.00016 0.00019 0.00003 3.13426 D84 -0.00718 -0.00000 -0.00008 -0.00006 -0.00014 -0.00731 D85 0.00363 -0.00001 0.00060 -0.00115 -0.00054 0.00308 D86 -3.12366 -0.00001 0.00041 -0.00058 -0.00018 -3.12384 D87 3.13102 -0.00000 0.00007 -0.00021 -0.00015 3.13088 D88 0.00373 0.00000 -0.00013 0.00035 0.00022 0.00396 D89 -2.93721 0.00001 -0.00029 0.00146 0.00118 -2.93604 D90 0.20575 0.00002 -0.00045 0.00193 0.00148 0.20722 D91 0.21908 0.00001 0.00027 0.00050 0.00076 0.21985 D92 -2.92114 0.00001 0.00010 0.00096 0.00106 -2.92008 D93 3.14155 0.00001 -0.00010 0.00026 0.00016 -3.14147 D94 0.00079 -0.00001 0.00008 -0.00014 -0.00006 0.00073 D95 -0.00176 0.00000 -0.00012 0.00033 0.00021 -0.00155 D96 3.14066 -0.00001 0.00007 -0.00007 -0.00001 3.14065 D97 3.14008 -0.00001 0.00015 -0.00045 -0.00029 3.13979 D98 -0.00234 0.00000 -0.00003 -0.00004 -0.00007 -0.00241 D99 -0.00170 -0.00001 0.00007 -0.00020 -0.00013 -0.00182 D100 3.13907 0.00001 -0.00012 0.00021 0.00009 3.13916 D101 -3.13084 0.00001 -0.00012 0.00040 0.00027 -3.13057 D102 0.02407 0.00001 -0.00005 0.00037 0.00032 0.02439 D103 0.00939 -0.00000 0.00004 -0.00007 -0.00002 0.00937 D104 -3.11888 -0.00000 0.00011 -0.00009 0.00002 -3.11886 D105 3.13278 -0.00001 0.00011 -0.00039 -0.00027 3.13250 D106 -0.00678 -0.00001 0.00005 -0.00034 -0.00029 -0.00707 D107 -0.00749 0.00000 -0.00005 0.00007 0.00002 -0.00747 D108 3.13614 0.00000 -0.00011 0.00011 0.00000 3.13615 D109 -0.00497 0.00000 -0.00002 0.00006 0.00003 -0.00494 D110 -3.13994 -0.00000 0.00005 -0.00007 -0.00002 -3.13996 D111 3.12351 0.00000 -0.00009 0.00008 -0.00001 3.12350 D112 -0.01146 -0.00000 -0.00002 -0.00004 -0.00006 -0.01152 D113 0.00120 -0.00000 0.00004 -0.00005 -0.00002 0.00118 D114 -3.13875 0.00000 -0.00006 0.00012 0.00006 -3.13869 D115 3.14073 -0.00000 0.00010 -0.00010 -0.00001 3.14072 D116 0.00078 0.00000 0.00000 0.00007 0.00007 0.00086 D117 -0.00146 -0.00000 0.00001 -0.00004 -0.00004 -0.00150 D118 -3.14004 -0.00000 0.00011 -0.00021 -0.00010 -3.14014 D119 3.13353 0.00000 -0.00006 0.00008 0.00001 3.13355 D120 -0.00505 -0.00000 0.00004 -0.00009 -0.00005 -0.00510 D121 0.00333 0.00000 -0.00002 0.00004 0.00003 0.00336 D122 -3.14127 0.00000 -0.00012 0.00021 0.00010 -3.14118 D123 -3.13990 -0.00000 0.00008 -0.00013 -0.00005 -3.13995 D124 -0.00132 0.00000 -0.00003 0.00004 0.00002 -0.00130 Item Value Threshold Converged? Maximum Force 0.000228 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.028416 0.000006 NO RMS Displacement 0.006501 0.000004 NO Predicted change in Energy=-1.563153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756922 -1.710707 2.594049 2 9 0 -3.548008 -0.981300 1.771907 3 9 0 -6.993755 -0.951137 -1.389964 4 8 0 -0.815531 0.231805 -1.271668 5 7 0 -2.109850 2.017335 0.701082 6 7 0 1.553544 -1.056610 0.250474 7 7 0 -1.840935 2.726547 -0.419648 8 7 0 -3.652178 3.568309 0.627824 9 7 0 8.625226 1.001280 -1.667986 10 6 0 -1.512348 -0.224512 -0.139165 11 6 0 -0.879735 -1.585196 0.281996 12 6 0 -1.358371 0.814629 0.999123 13 6 0 -2.998394 -0.431821 -0.467379 14 6 0 -0.816071 -2.560797 -0.897552 15 6 0 0.486828 -1.414900 0.894654 16 6 0 -3.942470 -0.795487 0.491029 17 6 0 -3.471613 -0.254166 -1.767357 18 6 0 2.655158 -0.987869 1.077123 19 6 0 -5.286395 -0.975951 0.214956 20 6 0 -4.811545 -0.425113 -2.097552 21 6 0 -3.196004 2.525419 1.301569 22 6 0 2.411636 -1.306615 2.384442 23 6 0 -5.697209 -0.783048 -1.094654 24 6 0 3.949716 -0.574861 0.501582 25 6 0 -2.792697 3.644077 -0.417128 26 6 0 5.147090 -0.715039 1.213824 27 6 0 3.985506 -0.027490 -0.786440 28 6 0 6.351365 -0.309420 0.661572 29 6 0 5.184736 0.379608 -1.349652 30 6 0 6.373497 0.241389 -0.624924 31 6 0 7.618934 0.661486 -1.202136 32 1 0 -1.533890 -2.003974 1.051921 33 1 0 -0.302944 1.076466 1.095807 34 1 0 -1.721460 0.425840 1.949462 35 1 0 -0.154212 -2.172862 -1.672495 36 1 0 -1.810687 -2.710958 -1.324152 37 1 0 -0.434542 -3.527764 -0.561354 38 1 0 -1.004262 1.180766 -1.368375 39 1 0 -2.757723 0.018963 -2.534601 40 1 0 -5.983336 -1.254816 0.994761 41 1 0 -5.166860 -0.284744 -3.111017 42 1 0 -3.605678 2.113025 2.212218 43 1 0 3.095419 -1.314115 3.220150 44 1 0 -2.861406 4.392272 -1.193403 45 1 0 5.147910 -1.155584 2.204699 46 1 0 3.059122 0.075913 -1.338900 47 1 0 7.274402 -0.422581 1.218572 48 1 0 5.204695 0.805122 -2.346517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443014 0.000000 3 F 8.747703 4.676699 0.000000 4 O 4.603231 4.266310 6.291566 0.000000 5 N 5.069518 3.493820 6.085789 2.958906 0.000000 6 N 2.560233 5.324121 8.703935 3.096682 4.803399 7 N 5.959904 4.633048 6.404562 2.828626 1.353267 8 N 7.153616 4.692411 5.971851 4.773562 2.188530 9 N 9.350402 12.804339 15.742991 9.480350 11.040231 10 C 3.850821 2.892894 5.669066 1.405824 2.467571 11 C 2.835488 3.115157 6.370143 2.391544 3.829758 12 C 3.659997 2.935484 6.370496 2.406418 1.449156 13 C 5.011018 2.370317 4.133250 2.419127 2.855377 14 C 3.922785 4.133316 6.402909 2.817550 5.018843 15 C 1.745965 4.151805 7.835412 3.016742 4.308184 16 C 5.229208 1.353061 3.587855 3.733656 3.363717 17 C 6.246910 3.613993 3.610219 2.745295 3.620401 18 C 2.535125 6.241957 9.959386 4.364642 5.646057 19 C 6.536179 2.333690 2.343388 4.863882 4.391641 20 C 7.394032 4.108355 2.353597 4.133008 4.593153 21 C 5.936404 3.555587 5.809794 4.189137 1.341068 22 C 1.716189 5.999865 10.140704 5.113558 5.858855 23 C 7.491521 3.588250 1.340334 4.989192 4.892439 24 C 3.982775 7.615431 11.112114 5.148077 6.593756 25 C 7.095118 5.172666 6.301690 4.035223 2.088770 26 C 4.708498 8.717057 12.419161 6.528937 7.771226 27 C 4.968369 8.013035 11.034561 4.832457 6.599046 28 C 6.082423 9.984080 13.517131 7.442764 8.775392 29 C 6.287108 9.373207 12.251047 6.002593 7.752332 30 C 6.761537 10.279884 13.442128 7.218066 8.768092 31 C 8.193017 11.672372 14.702602 8.445688 10.005489 32 H 2.777046 2.370846 6.073005 3.303606 4.077468 33 H 3.337122 3.901533 7.420053 2.565372 2.075079 34 H 3.335072 2.312541 6.391004 3.351721 2.059650 35 H 4.387157 4.980118 6.953545 2.525951 5.197705 36 H 4.790137 3.949124 5.474075 3.106919 5.152458 37 H 3.831169 4.649974 7.095695 3.845004 5.928620 38 H 5.211832 4.583289 6.357633 0.972367 2.490949 39 H 6.453491 4.491223 4.493913 2.326459 3.857833 40 H 6.942380 2.570912 2.607696 5.835491 5.079086 41 H 8.346996 5.191225 2.596853 4.752273 5.401572 42 H 5.813692 3.126028 5.817549 4.843694 2.128424 43 H 2.453131 6.807591 11.098483 6.153196 6.673761 44 H 8.042602 6.175740 6.757734 4.636940 3.129574 45 H 4.443031 8.708425 12.664258 7.040781 8.062466 46 H 4.894919 7.378956 10.105334 3.878370 5.886333 47 H 6.784449 10.850940 14.514274 8.489790 9.710055 48 H 7.107832 9.836795 12.361295 6.142240 8.016227 6 7 8 9 10 6 N 0.000000 7 N 5.126775 0.000000 8 N 6.973651 2.255296 0.000000 9 N 7.610787 10.680609 12.751275 0.000000 10 C 3.200608 2.982514 4.421837 10.325224 0.000000 11 C 2.490229 4.472955 5.862137 10.041741 1.558536 12 C 3.541363 2.429240 3.603078 10.335401 1.548942 13 C 4.650356 3.364116 4.198565 11.773010 1.535915 14 C 3.032428 5.406916 6.923598 10.120279 2.553072 15 C 1.296620 4.929245 6.483436 8.867839 2.546078 16 C 5.507470 4.201250 4.375580 12.877760 2.574617 17 C 5.474281 3.655143 4.514511 12.162217 2.547667 18 C 1.378995 6.020968 7.793787 6.865424 4.407966 19 C 6.840506 5.097293 4.846795 14.177027 3.864388 20 C 6.813690 4.644657 4.971843 13.519095 3.841903 21 C 6.041021 2.199830 1.322743 12.283433 3.531648 22 C 2.313578 6.497205 7.976242 7.768993 4.789278 23 C 7.379541 5.257731 5.107190 14.444537 4.328739 24 C 2.456986 6.729012 8.658556 5.389957 5.510666 25 C 6.436765 1.322013 1.355128 11.786347 4.084426 26 C 3.736079 7.958972 9.803957 4.831978 6.813171 27 C 2.837027 6.454973 8.559447 4.833475 5.539330 28 C 4.873026 8.803403 10.728877 3.509304 7.904832 29 C 4.220033 7.465459 9.600483 3.510667 6.832362 30 C 5.067846 8.584581 10.637289 2.595322 7.914516 31 C 6.469226 9.714211 11.782883 1.159784 9.235540 32 H 3.327471 4.963629 5.976398 10.937874 2.141409 33 H 2.951465 2.717497 4.200674 9.346465 2.163414 34 H 3.976162 3.304574 3.917846 10.975927 2.197510 35 H 2.803615 5.330935 7.105511 9.335616 2.826959 36 H 4.066246 5.512304 6.828653 11.081841 2.770489 37 H 3.273859 6.412053 7.881725 10.189026 3.500197 38 H 3.764159 1.997384 4.086152 9.635819 1.934920 39 H 5.244094 3.555915 4.837235 11.458075 2.710785 40 H 7.576134 5.917034 5.369495 15.019663 4.726209 41 H 7.553756 5.231932 5.578459 13.926874 4.710732 42 H 6.364951 3.227607 2.151817 12.879712 3.921112 43 H 3.355989 7.344567 8.722860 7.735224 5.805492 44 H 7.160089 2.101118 2.149675 11.986107 4.924030 45 H 4.092464 8.414398 10.111541 5.633958 7.121771 46 H 2.464850 5.646365 7.817057 5.652089 4.735816 47 H 5.836731 9.782134 11.647589 3.490605 8.893236 48 H 4.851939 7.552854 9.743003 3.492694 7.145013 11 12 13 14 15 11 C 0.000000 12 C 2.550004 0.000000 13 C 2.525976 2.528624 0.000000 14 C 1.532052 3.909599 3.078981 0.000000 15 C 1.507265 2.895941 3.868896 2.494520 0.000000 16 C 3.169808 3.086779 1.393585 3.849526 4.490576 17 C 3.562207 3.641637 1.394790 3.623397 4.909467 18 C 3.672124 4.400397 5.887047 4.292188 2.217499 19 C 4.449081 4.387535 2.448796 4.871674 5.829646 20 C 4.739955 4.801121 2.438242 4.686679 6.164879 21 C 4.827192 2.528868 3.451593 6.030738 5.408784 22 C 3.915483 4.542217 6.177910 4.771012 2.436407 23 C 5.074117 5.075627 2.792926 5.198533 6.526783 24 C 4.938886 5.509448 7.016807 5.349229 3.584936 25 C 5.611906 3.474022 4.081394 6.529802 6.170033 26 C 6.160202 6.686329 8.321993 6.589691 4.723316 27 C 5.219059 5.696878 7.002868 5.430022 4.122103 28 C 7.352584 7.798554 9.418467 7.672790 5.972370 29 C 6.580314 6.965503 8.270456 6.697765 5.507042 30 C 7.534473 7.921357 9.397360 7.721170 6.301212 31 C 8.915021 9.244512 10.698731 9.034666 7.718474 32 H 1.093654 2.824556 2.631484 2.150759 2.110698 33 H 2.842433 1.091711 3.461782 4.179290 2.621280 34 H 2.744669 1.089099 2.864833 4.224360 3.062267 35 H 2.166049 4.184811 3.545829 1.090452 2.752398 36 H 2.171111 4.246405 2.709091 1.092609 3.446947 37 H 2.164026 4.705839 4.020825 1.092529 2.726367 38 H 3.223317 2.421672 2.718234 3.775762 3.752617 39 H 3.746115 3.883101 2.129445 3.620097 4.933849 40 H 5.163713 5.066846 3.424186 5.655710 6.472919 41 H 5.619889 5.710206 3.422382 5.386020 7.020459 42 H 4.983308 2.864930 3.745033 6.268747 5.561550 43 H 4.950564 5.413017 7.177107 5.814588 3.496116 44 H 6.467916 4.457108 4.880343 7.253694 7.020962 45 H 6.341440 6.904118 8.603843 6.867871 4.848623 46 H 4.571781 5.052355 6.140916 4.707882 3.718600 47 H 8.289680 8.723738 10.410229 8.631669 6.867370 48 H 7.045778 7.366630 8.505990 7.048300 6.139378 16 17 18 19 20 16 C 0.000000 17 C 2.369609 0.000000 18 C 6.626403 6.794608 0.000000 19 C 1.383805 2.782800 7.988224 0.000000 20 C 2.755580 1.390565 8.133075 2.424169 0.000000 21 C 3.498943 4.149742 6.828591 4.220195 4.782220 22 C 6.649882 7.277204 1.367474 8.004729 8.546324 23 C 2.365091 2.384434 8.632531 1.386023 1.385035 24 C 7.895277 7.767049 1.475705 9.249258 9.139891 25 C 4.675089 4.180950 7.305260 5.287978 4.843333 26 C 9.118608 9.131367 2.510548 10.484436 10.498746 27 C 8.066881 7.524773 2.482947 9.373928 8.903103 28 C 10.306716 10.118974 3.780863 11.665384 11.499422 29 C 9.384820 8.689563 3.762711 10.673805 10.056469 30 C 10.427830 9.923553 4.270139 11.753313 11.301239 31 C 11.775214 11.142626 5.705653 13.085750 12.509967 32 H 2.752507 3.842515 4.310595 3.979778 4.811965 33 H 4.137164 4.473115 3.607242 5.461053 5.725362 34 H 2.924304 4.164155 4.681274 4.205031 5.162467 35 H 4.574811 3.833476 4.105747 5.597711 4.992600 36 H 3.392405 2.998488 5.355270 4.178475 3.850765 37 H 4.569290 4.625439 4.322258 5.536686 5.580727 38 H 3.999504 2.882019 4.906606 5.049260 4.195944 39 H 3.349835 1.083006 6.584644 3.865760 2.146253 40 H 2.151711 3.865145 8.643010 1.082399 3.409384 41 H 3.838584 2.163382 8.900498 3.399140 1.083081 42 H 3.396375 4.632341 7.078280 4.044210 5.144936 43 H 7.566304 8.314121 2.211974 8.910687 9.570180 44 H 5.560473 4.721351 8.033285 6.056555 5.275199 45 H 9.257502 9.533412 2.741053 10.623844 10.873532 46 H 7.289052 6.553092 2.670578 8.553861 7.923003 47 H 11.246626 11.154415 4.655854 12.612973 12.532630 48 H 9.710008 8.759899 4.629932 10.945151 10.094579 21 22 23 24 25 21 C 0.000000 22 C 6.877697 0.000000 23 C 4.789975 8.839208 0.000000 24 C 7.830264 2.538960 9.780310 0.000000 25 C 2.089969 7.709943 5.338040 8.006472 0.000000 26 C 8.950725 3.033647 11.087493 1.400230 9.203374 27 C 7.902608 3.764004 9.717039 1.399963 7.717566 28 C 9.979888 4.414085 12.185105 2.421564 10.020359 29 C 9.048220 4.947412 10.946849 2.421436 8.669821 30 C 10.025144 5.210464 12.123203 2.794636 9.779599 31 C 11.256361 6.622154 13.394696 4.230174 10.858827 32 H 4.831184 4.222452 4.840626 5.693433 5.970190 33 H 3.242160 3.835179 6.111793 4.600554 3.883357 34 H 2.646182 4.502564 5.151178 5.938013 4.135861 35 H 6.338091 4.877776 5.743718 4.911460 6.509557 36 H 6.019398 5.792569 4.344486 6.409247 6.494113 37 H 6.909210 4.659608 5.959324 5.391770 7.550960 38 H 3.706809 5.651465 5.094628 5.578607 3.189243 39 H 4.603327 7.257852 3.370051 7.386526 4.198377 40 H 4.706753 8.509374 2.161039 9.968505 6.014380 41 H 5.590367 9.416894 2.143664 9.810555 5.322530 42 H 1.080362 6.923270 4.867971 8.199694 3.149367 43 H 7.616099 1.079825 9.808663 2.943966 8.513716 44 H 3.134004 8.548874 5.902158 8.598648 1.080333 45 H 9.164405 2.746327 11.342007 2.161832 9.641782 46 H 7.217947 4.024164 8.801750 2.145702 6.915579 47 H 10.877821 5.078116 13.181185 3.404527 10.979968 48 H 9.318782 5.885795 11.087874 3.404554 8.702901 26 27 28 29 30 26 C 0.000000 27 C 2.413101 0.000000 28 C 1.385564 2.788102 0.000000 29 C 2.787665 1.386033 2.425037 0.000000 30 C 2.408282 2.408502 1.399626 1.399102 0.000000 31 C 3.720443 3.721463 2.454139 2.454901 1.435538 32 H 6.806105 6.144087 8.074722 7.522563 8.389293 33 H 5.738143 4.811692 6.810952 6.048182 6.945007 34 H 7.001410 6.345087 8.207909 7.653877 8.496458 35 H 6.209660 4.746049 7.158409 5.926525 7.038252 36 H 7.670441 6.409835 8.736680 7.647757 8.728466 37 H 6.497483 5.642642 7.609324 6.889503 7.782027 38 H 6.935485 5.166848 7.774740 6.240665 7.474387 39 H 8.779266 6.966302 9.659132 8.038459 9.331426 40 H 11.145660 10.200825 12.375364 11.527942 12.552025 41 H 11.192272 9.446462 12.120336 10.521374 11.816823 42 H 9.252334 8.438000 10.364143 9.641734 10.542121 43 H 2.931483 4.301212 4.261094 5.302550 5.286774 44 H 9.798743 8.159664 10.508186 8.992568 10.140829 45 H 1.084396 3.401572 2.132027 3.871897 3.385316 46 H 3.391403 1.083555 3.871593 2.147226 3.394440 47 H 2.147327 3.872080 1.083998 3.406756 2.156610 48 H 3.871722 2.147906 3.406707 1.084066 2.155869 31 32 33 34 35 31 C 0.000000 32 H 9.795899 0.000000 33 H 8.258868 3.317569 0.000000 34 H 9.860581 2.597067 1.778828 0.000000 35 H 8.287133 3.058509 4.271271 4.725261 0.000000 36 H 10.015289 2.494427 4.740683 4.534756 1.776175 37 H 9.100488 2.476522 4.895145 4.857092 1.774536 38 H 8.640416 4.034960 2.564161 3.477403 3.473024 39 H 10.481570 4.295717 4.508228 4.620197 3.510782 40 H 13.911158 4.512435 6.141005 4.679706 6.475781 41 H 12.962087 5.786560 6.573275 6.163129 5.546258 42 H 11.821874 4.752712 3.637153 2.542816 6.735907 43 H 6.627353 5.158258 4.666538 5.276780 5.935951 44 H 11.124583 6.907658 4.772921 5.187452 7.117542 45 H 4.584128 6.833383 5.993621 7.053672 6.646802 46 H 4.599292 5.580118 4.269940 5.812894 3.936215 47 H 2.674646 8.950676 7.725178 9.065294 8.161254 48 H 2.675591 8.052884 6.500562 8.159100 6.167705 36 37 38 39 40 36 H 0.000000 37 H 1.772797 0.000000 38 H 3.974643 4.811041 0.000000 39 H 3.132815 4.676553 2.405097 0.000000 40 H 4.990862 6.194910 6.025583 4.948079 0.000000 41 H 4.510355 6.277961 4.744654 2.495683 4.297102 42 H 6.244895 7.040406 4.522955 5.257035 4.298583 43 H 6.831670 5.626778 6.639757 8.315860 9.347709 44 H 7.181711 8.307594 3.713943 4.575521 6.813524 45 H 7.955755 6.666487 7.488298 9.291908 11.197251 46 H 5.610874 5.079050 4.211016 5.938740 9.433073 47 H 9.707778 8.499301 8.820391 10.720298 13.285719 48 H 7.913509 7.332237 6.296747 8.003344 11.856624 41 42 43 44 45 41 H 0.000000 42 H 6.043460 0.000000 43 H 10.459853 7.593808 0.000000 44 H 5.555793 4.164992 9.355536 0.000000 45 H 11.636566 9.343938 2.295429 10.318670 0.000000 46 H 8.422425 7.821753 4.766386 7.328354 4.293800 47 H 13.173813 11.215738 4.718585 11.477588 2.455954 48 H 10.456645 10.005766 6.318860 8.902769 4.955922 46 47 48 46 H 0.000000 47 H 4.955577 0.000000 48 H 2.480024 4.301256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834492 0.0628047 0.0597469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.8523749918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.8102257194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000104 -0.000034 0.000896 Rot= 1.000000 0.000025 -0.000019 -0.000003 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1672. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 1765. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99192958 A.U. after 9 cycles NFock= 9 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 0.000001610 -0.000017455 -0.000013476 2 9 -0.000032340 -0.000002996 0.000009097 3 9 0.000027774 0.000004930 0.000008742 4 8 0.000025419 0.000003811 0.000025113 5 7 -0.000019581 -0.000020593 -0.000059770 6 7 -0.000018110 0.000018054 -0.000001531 7 7 0.000015439 -0.000019684 -0.000039683 8 7 0.000023032 -0.000009389 0.000034768 9 7 0.000016793 0.000005878 0.000004995 10 6 -0.000022036 0.000050918 -0.000001626 11 6 0.000002257 -0.000037502 0.000029198 12 6 0.000044280 0.000043039 0.000030422 13 6 0.000001604 -0.000009728 -0.000038985 14 6 -0.000000440 -0.000024976 -0.000029154 15 6 -0.000018367 -0.000016435 0.000013996 16 6 -0.000050480 -0.000013567 0.000013945 17 6 -0.000024455 0.000005836 -0.000017536 18 6 0.000000853 -0.000047393 0.000003059 19 6 0.000050758 0.000002009 0.000040645 20 6 0.000012721 0.000004003 0.000000525 21 6 -0.000034329 0.000002336 0.000044327 22 6 0.000006857 0.000031517 0.000011262 23 6 -0.000041303 0.000002157 -0.000032974 24 6 0.000024565 -0.000007219 0.000031641 25 6 0.000008162 -0.000006138 0.000019733 26 6 0.000039676 -0.000015010 0.000024573 27 6 0.000017636 0.000052851 -0.000085582 28 6 -0.000008240 -0.000023092 0.000052691 29 6 -0.000035555 -0.000000332 -0.000016737 30 6 0.000007946 0.000010809 -0.000018712 31 6 -0.000053009 -0.000010309 -0.000003130 32 1 0.000031777 0.000019499 -0.000016322 33 1 0.000000419 0.000005442 0.000013112 34 1 -0.000001229 0.000006708 -0.000022162 35 1 0.000000557 -0.000003808 -0.000005526 36 1 0.000008733 0.000003371 0.000000731 37 1 -0.000010749 0.000008836 -0.000000603 38 1 -0.000027327 -0.000001136 0.000007494 39 1 0.000012649 0.000011012 0.000005188 40 1 -0.000010192 -0.000003316 0.000004697 41 1 -0.000005481 0.000002360 -0.000009608 42 1 -0.000003001 -0.000003791 -0.000004084 43 1 0.000016272 0.000003814 -0.000003926 44 1 0.000005313 -0.000007688 0.000000616 45 1 -0.000002045 -0.000003242 -0.000005518 46 1 0.000021678 0.000003645 -0.000000197 47 1 0.000001073 -0.000006201 0.000009281 48 1 -0.000007586 0.000008165 -0.000013010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085582 RMS 0.000022616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085840 RMS 0.000018544 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= -1.37D-06 DEPred=-1.56D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 4.2426D-01 4.9283D-02 Trust test= 8.76D-01 RLast= 1.64D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00335 0.00492 0.00665 0.00700 0.00751 Eigenvalues --- 0.00966 0.01083 0.01249 0.01495 0.01611 Eigenvalues --- 0.01651 0.01661 0.01728 0.01783 0.01806 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02204 0.02209 Eigenvalues --- 0.02213 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02363 0.02427 0.02499 Eigenvalues --- 0.02560 0.02569 0.02787 0.03827 0.04845 Eigenvalues --- 0.05026 0.05414 0.05614 0.05639 0.05696 Eigenvalues --- 0.05909 0.06745 0.07446 0.09224 0.12656 Eigenvalues --- 0.14556 0.15785 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16035 0.16093 0.16240 0.16909 Eigenvalues --- 0.17423 0.18890 0.20103 0.21859 0.22293 Eigenvalues --- 0.22450 0.22532 0.23241 0.23560 0.23978 Eigenvalues --- 0.24149 0.24327 0.24727 0.24917 0.24983 Eigenvalues --- 0.24999 0.25000 0.25224 0.25259 0.26383 Eigenvalues --- 0.27221 0.27358 0.28605 0.29068 0.29511 Eigenvalues --- 0.29823 0.31666 0.32710 0.33548 0.34493 Eigenvalues --- 0.34522 0.34576 0.34641 0.34846 0.35156 Eigenvalues --- 0.35284 0.35389 0.35485 0.35492 0.35576 Eigenvalues --- 0.35647 0.35716 0.35758 0.35942 0.36046 Eigenvalues --- 0.36211 0.39056 0.40241 0.41962 0.42518 Eigenvalues --- 0.43058 0.43177 0.44981 0.45744 0.46486 Eigenvalues --- 0.46710 0.46854 0.47239 0.47618 0.47726 Eigenvalues --- 0.47928 0.48201 0.49078 0.49719 0.51981 Eigenvalues --- 0.53008 0.53217 0.54915 0.56338 0.60188 Eigenvalues --- 0.62020 0.65395 1.28095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.39718018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39193 -0.01997 -0.15828 -0.15372 -0.00950 RFO-DIIS coefs: -0.01587 -0.03460 Iteration 1 RMS(Cart)= 0.00171668 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00029 0.00018 -0.00011 3.29929 R2 3.24313 0.00002 0.00000 0.00010 0.00010 3.24323 R3 2.55691 -0.00000 -0.00011 0.00009 -0.00002 2.55690 R4 2.53286 -0.00003 0.00015 -0.00019 -0.00004 2.53282 R5 2.65662 -0.00003 0.00018 -0.00017 0.00001 2.65663 R6 1.83751 0.00000 0.00005 -0.00002 0.00003 1.83753 R7 2.55730 -0.00000 0.00006 0.00000 0.00006 2.55736 R8 2.73851 -0.00004 0.00018 -0.00025 -0.00008 2.73843 R9 2.53425 0.00002 -0.00012 0.00012 -0.00000 2.53425 R10 2.45026 0.00002 0.00007 -0.00006 0.00001 2.45027 R11 2.60592 0.00002 -0.00012 0.00009 -0.00003 2.60589 R12 2.49824 -0.00001 0.00001 -0.00002 -0.00001 2.49823 R13 2.49962 -0.00003 0.00009 -0.00014 -0.00005 2.49958 R14 2.56082 0.00002 -0.00011 0.00007 -0.00004 2.56078 R15 2.19167 0.00001 -0.00003 0.00001 -0.00002 2.19165 R16 2.94521 0.00005 -0.00018 0.00032 0.00014 2.94535 R17 2.92708 -0.00001 -0.00002 -0.00005 -0.00007 2.92701 R18 2.90246 0.00006 -0.00019 0.00035 0.00015 2.90261 R19 2.89516 0.00003 -0.00006 0.00019 0.00013 2.89529 R20 2.84832 0.00001 0.00005 0.00001 0.00006 2.84838 R21 2.06671 -0.00004 0.00008 -0.00012 -0.00004 2.06667 R22 2.06304 0.00000 -0.00001 0.00003 0.00002 2.06306 R23 2.05810 -0.00002 0.00003 -0.00008 -0.00005 2.05805 R24 2.63349 0.00007 0.00001 0.00013 0.00015 2.63364 R25 2.63577 0.00002 -0.00015 0.00012 -0.00002 2.63575 R26 2.06066 0.00000 -0.00004 0.00002 -0.00002 2.06064 R27 2.06473 -0.00001 0.00005 -0.00006 -0.00001 2.06472 R28 2.06458 -0.00001 0.00002 -0.00004 -0.00002 2.06456 R29 2.61501 -0.00003 0.00004 -0.00009 -0.00005 2.61496 R30 2.62779 -0.00001 0.00009 -0.00007 0.00002 2.62781 R31 2.04658 0.00001 0.00001 0.00001 0.00001 2.04660 R32 2.58415 -0.00001 0.00004 -0.00005 -0.00001 2.58415 R33 2.78868 0.00003 -0.00005 0.00011 0.00006 2.78874 R34 2.61920 0.00003 -0.00004 0.00010 0.00006 2.61926 R35 2.04544 0.00001 -0.00002 0.00004 0.00002 2.04545 R36 2.61734 0.00000 -0.00009 0.00005 -0.00005 2.61729 R37 2.04673 0.00001 -0.00004 0.00005 0.00002 2.04674 R38 2.04159 -0.00000 0.00002 -0.00001 0.00001 2.04160 R39 2.04057 0.00001 -0.00002 0.00003 0.00001 2.04059 R40 2.64605 0.00002 -0.00005 0.00005 -0.00001 2.64604 R41 2.64555 0.00009 -0.00017 0.00028 0.00012 2.64566 R42 2.04153 -0.00000 0.00002 -0.00001 0.00001 2.04154 R43 2.61834 -0.00004 0.00002 -0.00011 -0.00008 2.61825 R44 2.04921 -0.00000 0.00004 -0.00001 0.00004 2.04925 R45 2.61922 -0.00004 0.00010 -0.00015 -0.00006 2.61917 R46 2.04762 -0.00002 0.00005 -0.00008 -0.00002 2.04760 R47 2.64491 0.00006 -0.00009 0.00017 0.00008 2.64499 R48 2.04846 0.00001 -0.00000 0.00003 0.00003 2.04849 R49 2.64392 0.00002 -0.00006 0.00007 0.00000 2.64392 R50 2.04859 0.00001 -0.00002 0.00006 0.00004 2.04863 R51 2.71277 -0.00003 0.00010 -0.00012 -0.00002 2.71275 A1 1.56118 0.00001 0.00006 0.00001 0.00006 1.56125 A2 1.87621 -0.00004 -0.00004 -0.00017 -0.00021 1.87600 A3 2.09697 -0.00002 0.00018 -0.00017 0.00001 2.09698 A4 1.91051 0.00004 -0.00008 0.00019 0.00010 1.91061 A5 2.26834 -0.00002 -0.00005 -0.00001 -0.00005 2.26828 A6 1.95321 0.00001 -0.00004 0.00011 0.00007 1.95328 A7 1.79168 -0.00003 0.00013 -0.00015 -0.00002 1.79165 A8 1.79068 0.00001 0.00009 0.00011 0.00020 1.79088 A9 1.87537 0.00000 0.00002 -0.00006 -0.00004 1.87533 A10 1.90178 -0.00002 0.00002 -0.00038 -0.00036 1.90141 A11 1.92969 -0.00001 0.00009 -0.00019 -0.00010 1.92959 A12 1.92492 0.00001 0.00023 -0.00007 0.00016 1.92508 A13 1.90989 0.00001 -0.00017 0.00036 0.00018 1.91007 A14 1.92172 0.00002 -0.00017 0.00032 0.00016 1.92188 A15 1.94418 -0.00000 -0.00012 0.00013 0.00001 1.94419 A16 1.95974 0.00001 0.00027 -0.00020 0.00007 1.95981 A17 1.85642 0.00000 0.00015 -0.00007 0.00009 1.85651 A18 1.92540 -0.00001 0.00005 -0.00005 -0.00001 1.92539 A19 1.89973 0.00000 -0.00022 0.00021 -0.00001 1.89972 A20 1.87487 -0.00000 -0.00014 -0.00002 -0.00016 1.87472 A21 1.93274 -0.00006 0.00016 -0.00038 -0.00022 1.93252 A22 1.89704 0.00002 0.00012 0.00002 0.00014 1.89718 A23 1.87848 0.00001 -0.00021 0.00013 -0.00008 1.87840 A24 1.89873 0.00002 -0.00005 0.00005 0.00000 1.89873 A25 1.94832 0.00002 -0.00004 0.00013 0.00009 1.94842 A26 1.90778 -0.00001 0.00003 0.00005 0.00008 1.90786 A27 2.14565 0.00007 -0.00025 0.00039 0.00013 2.14578 A28 2.10625 -0.00006 0.00014 -0.00028 -0.00014 2.10612 A29 2.03128 -0.00001 0.00011 -0.00011 0.00000 2.03128 A30 1.92392 0.00001 -0.00006 0.00002 -0.00004 1.92387 A31 1.92868 -0.00000 -0.00004 0.00005 0.00001 1.92870 A32 1.91899 -0.00001 0.00006 -0.00007 -0.00001 1.91898 A33 1.90069 -0.00000 -0.00001 0.00003 0.00002 1.90071 A34 1.89821 0.00000 0.00002 0.00002 0.00003 1.89824 A35 1.89274 0.00000 0.00004 -0.00005 -0.00001 1.89272 A36 1.98571 -0.00001 0.00003 -0.00009 -0.00006 1.98565 A37 2.11384 0.00003 -0.00005 0.00015 0.00010 2.11394 A38 2.18361 -0.00002 0.00002 -0.00006 -0.00005 2.18357 A39 2.08217 0.00005 -0.00006 0.00022 0.00016 2.08233 A40 2.04214 -0.00004 0.00017 -0.00025 -0.00008 2.04206 A41 2.15886 -0.00001 -0.00011 0.00003 -0.00008 2.15878 A42 2.13244 0.00001 -0.00004 0.00008 0.00004 2.13248 A43 2.05869 -0.00002 0.00009 -0.00020 -0.00011 2.05858 A44 2.09203 0.00001 -0.00006 0.00012 0.00007 2.09210 A45 2.00337 -0.00000 0.00004 -0.00003 0.00001 2.00338 A46 2.07253 0.00004 -0.00005 0.00018 0.00014 2.07267 A47 2.20721 -0.00004 0.00001 -0.00016 -0.00015 2.20706 A48 2.04678 0.00001 0.00000 0.00006 0.00006 2.04684 A49 2.11204 0.00000 -0.00002 0.00003 0.00001 2.11205 A50 2.12437 -0.00001 0.00002 -0.00009 -0.00007 2.12430 A51 2.06690 -0.00001 -0.00004 0.00001 -0.00003 2.06687 A52 2.12043 0.00000 -0.00003 0.00007 0.00003 2.12046 A53 2.09586 0.00000 0.00008 -0.00008 -0.00000 2.09586 A54 1.92832 -0.00003 0.00001 -0.00019 -0.00019 1.92813 A55 2.14115 0.00001 0.00018 0.00002 0.00020 2.14135 A56 2.21370 0.00001 -0.00019 0.00017 -0.00002 2.21369 A57 1.92128 -0.00000 -0.00009 0.00001 -0.00008 1.92119 A58 2.11110 0.00002 0.00002 0.00016 0.00018 2.11127 A59 2.25072 -0.00001 0.00007 -0.00016 -0.00010 2.25063 A60 2.06854 -0.00000 -0.00007 0.00003 -0.00004 2.06850 A61 2.08453 0.00000 0.00000 0.00003 0.00003 2.08457 A62 2.13012 0.00000 0.00007 -0.00007 0.00000 2.13012 A63 2.12205 -0.00005 0.00009 -0.00025 -0.00016 2.12189 A64 2.08367 0.00003 -0.00004 0.00013 0.00008 2.08375 A65 2.07747 0.00002 -0.00005 0.00013 0.00008 2.07754 A66 2.00345 0.00002 -0.00014 0.00004 -0.00010 2.00334 A67 2.12361 -0.00002 0.00009 -0.00009 -0.00000 2.12361 A68 2.15612 0.00000 0.00005 0.00006 0.00010 2.15622 A69 2.10737 -0.00001 0.00003 -0.00008 -0.00005 2.10732 A70 2.10147 0.00000 -0.00005 0.00001 -0.00004 2.10142 A71 2.07427 0.00001 0.00002 0.00007 0.00009 2.07436 A72 2.10693 -0.00001 -0.00000 -0.00006 -0.00006 2.10687 A73 2.07664 0.00002 -0.00002 0.00006 0.00004 2.07667 A74 2.09961 -0.00001 0.00002 0.00001 0.00003 2.09964 A75 2.08899 -0.00001 0.00007 -0.00007 0.00000 2.08899 A76 2.09987 -0.00000 0.00002 -0.00002 0.00000 2.09987 A77 2.09431 0.00002 -0.00008 0.00008 -0.00000 2.09430 A78 2.08937 -0.00002 0.00009 -0.00009 -0.00000 2.08937 A79 2.10004 0.00000 -0.00002 0.00002 -0.00001 2.10003 A80 2.09377 0.00002 -0.00006 0.00007 0.00001 2.09378 A81 2.09621 0.00003 -0.00013 0.00017 0.00003 2.09624 A82 2.09263 -0.00001 0.00007 -0.00008 -0.00001 2.09262 A83 2.09434 -0.00002 0.00006 -0.00009 -0.00003 2.09432 A84 3.14131 -0.00002 0.00012 -0.00149 -0.00137 3.13994 A85 3.14102 -0.00001 0.00005 -0.00042 -0.00037 3.14065 D1 0.00681 0.00000 -0.00007 0.00028 0.00022 0.00703 D2 3.14119 0.00000 -0.00005 0.00009 0.00004 3.14123 D3 -0.00529 -0.00001 0.00024 -0.00060 -0.00036 -0.00565 D4 3.12300 -0.00000 -0.00012 -0.00010 -0.00022 3.12278 D5 -2.83545 -0.00001 -0.00158 0.00017 -0.00141 -2.83686 D6 -0.74983 -0.00001 -0.00129 -0.00016 -0.00145 -0.75128 D7 1.36447 -0.00001 -0.00143 -0.00012 -0.00155 1.36292 D8 3.03475 0.00001 0.00004 0.00094 0.00098 3.03573 D9 0.01075 0.00001 -0.00034 0.00082 0.00048 0.01124 D10 -1.03179 0.00001 0.00108 0.00043 0.00152 -1.03027 D11 1.05303 0.00000 0.00119 0.00028 0.00147 1.05450 D12 3.11739 0.00001 0.00117 0.00042 0.00159 3.11899 D13 1.96496 0.00002 0.00155 0.00059 0.00214 1.96710 D14 -2.23340 0.00001 0.00166 0.00043 0.00209 -2.23131 D15 -0.16904 0.00002 0.00164 0.00058 0.00221 -0.16682 D16 -0.01699 -0.00001 0.00039 -0.00097 -0.00058 -0.01757 D17 3.13051 -0.00000 0.00016 -0.00030 -0.00014 3.13037 D18 -3.02581 -0.00002 -0.00006 -0.00109 -0.00115 -3.02696 D19 0.12168 -0.00001 -0.00029 -0.00042 -0.00071 0.12097 D20 -0.00625 0.00000 -0.00013 0.00012 -0.00001 -0.00626 D21 -3.14030 0.00001 -0.00014 0.00032 0.00018 -3.14012 D22 0.00205 -0.00001 0.00032 -0.00061 -0.00029 0.00176 D23 -3.12688 -0.00000 0.00009 -0.00007 0.00002 -3.12686 D24 -0.00137 -0.00000 0.00020 -0.00043 -0.00024 -0.00161 D25 3.13457 -0.00000 0.00006 -0.00008 -0.00003 3.13455 D26 0.01493 0.00001 -0.00024 0.00065 0.00040 0.01533 D27 -3.13287 -0.00000 -0.00001 -0.00006 -0.00006 -3.13293 D28 -0.00838 -0.00001 0.00002 -0.00012 -0.00010 -0.00847 D29 3.13899 -0.00001 0.00017 -0.00048 -0.00031 3.13868 D30 -0.91234 -0.00001 -0.00069 -0.00013 -0.00082 -0.91316 D31 1.25715 -0.00001 -0.00052 -0.00024 -0.00077 1.25639 D32 -2.97995 -0.00001 -0.00045 -0.00041 -0.00087 -2.98082 D33 -2.98311 0.00001 -0.00085 0.00041 -0.00044 -2.98356 D34 -0.81362 0.00001 -0.00068 0.00029 -0.00039 -0.81401 D35 1.23246 0.00001 -0.00061 0.00012 -0.00049 1.23197 D36 1.18354 -0.00002 -0.00067 -0.00018 -0.00085 1.18269 D37 -2.93015 -0.00002 -0.00050 -0.00030 -0.00080 -2.93095 D38 -0.88407 -0.00002 -0.00043 -0.00047 -0.00090 -0.88497 D39 1.23301 -0.00000 0.00041 -0.00001 0.00040 1.23341 D40 -0.85079 0.00000 0.00021 0.00016 0.00037 -0.85042 D41 -2.95750 -0.00001 0.00023 -0.00002 0.00021 -2.95729 D42 -2.99562 -0.00001 0.00058 -0.00035 0.00023 -2.99539 D43 1.20377 -0.00000 0.00037 -0.00018 0.00019 1.20396 D44 -0.90294 -0.00002 0.00039 -0.00036 0.00003 -0.90291 D45 -0.88615 0.00002 0.00040 0.00026 0.00066 -0.88549 D46 -2.96995 0.00002 0.00019 0.00043 0.00063 -2.96933 D47 1.20652 0.00001 0.00021 0.00025 0.00046 1.20699 D48 -3.06569 0.00001 0.00005 0.00042 0.00047 -3.06522 D49 0.07104 0.00000 0.00033 -0.00014 0.00019 0.07123 D50 1.15520 0.00001 0.00008 0.00039 0.00047 1.15567 D51 -1.99125 0.00001 0.00036 -0.00018 0.00019 -1.99106 D52 -0.96326 -0.00001 0.00002 0.00004 0.00006 -0.96320 D53 2.17348 -0.00002 0.00030 -0.00053 -0.00023 2.17325 D54 1.11773 0.00000 0.00023 0.00036 0.00059 1.11832 D55 -0.98412 0.00000 0.00030 0.00028 0.00058 -0.98353 D56 -3.07289 0.00001 0.00024 0.00035 0.00060 -3.07230 D57 -1.07099 0.00000 -0.00006 0.00056 0.00050 -1.07049 D58 3.11035 -0.00000 0.00001 0.00048 0.00049 3.11084 D59 1.02157 0.00000 -0.00005 0.00055 0.00050 1.02207 D60 -3.12400 0.00000 0.00021 0.00049 0.00070 -3.12330 D61 1.05734 0.00000 0.00028 0.00041 0.00069 1.05803 D62 -1.03144 0.00001 0.00023 0.00048 0.00070 -1.03074 D63 1.92905 0.00001 0.00035 0.00052 0.00086 1.92991 D64 -1.22061 0.00001 0.00036 0.00030 0.00066 -1.21995 D65 -2.17427 0.00001 0.00042 0.00050 0.00092 -2.17335 D66 0.95925 0.00000 0.00044 0.00029 0.00072 0.95998 D67 -0.10600 0.00000 0.00010 0.00072 0.00082 -0.10518 D68 3.02753 0.00000 0.00011 0.00050 0.00062 3.02815 D69 -0.00290 0.00000 -0.00021 0.00009 -0.00012 -0.00302 D70 3.13225 -0.00000 0.00001 -0.00021 -0.00020 3.13205 D71 -3.13983 0.00001 -0.00048 0.00063 0.00015 -3.13968 D72 -0.00468 0.00000 -0.00026 0.00034 0.00007 -0.00461 D73 -3.13422 0.00000 -0.00004 0.00011 0.00008 -3.13415 D74 0.01511 -0.00000 0.00005 0.00004 0.00008 0.01519 D75 0.00282 -0.00000 0.00023 -0.00042 -0.00019 0.00263 D76 -3.13103 -0.00001 0.00031 -0.00049 -0.00018 -3.13122 D77 3.13827 -0.00000 0.00032 -0.00035 -0.00003 3.13824 D78 -0.00167 -0.00000 0.00023 -0.00026 -0.00003 -0.00170 D79 0.00298 0.00000 0.00011 -0.00006 0.00005 0.00303 D80 -3.13695 0.00000 0.00002 0.00003 0.00004 -3.13691 D81 0.00054 0.00000 -0.00004 0.00023 0.00018 0.00072 D82 -3.14103 0.00000 -0.00008 0.00013 0.00005 -3.14098 D83 3.13426 0.00000 -0.00013 0.00030 0.00017 3.13443 D84 -0.00731 0.00000 -0.00016 0.00020 0.00004 -0.00727 D85 0.00308 0.00001 -0.00037 0.00081 0.00045 0.00353 D86 -3.12384 0.00001 0.00003 0.00025 0.00028 -3.12355 D87 3.13088 0.00001 -0.00011 0.00023 0.00011 3.13099 D88 0.00396 -0.00000 0.00028 -0.00033 -0.00005 0.00390 D89 -2.93604 0.00001 0.00116 0.00035 0.00151 -2.93453 D90 0.20722 0.00001 0.00118 0.00055 0.00173 0.20895 D91 0.21985 0.00002 0.00090 0.00096 0.00186 0.22170 D92 -2.92008 0.00002 0.00092 0.00116 0.00208 -2.91800 D93 -3.14147 0.00000 0.00006 0.00001 0.00007 -3.14140 D94 0.00073 -0.00000 0.00009 -0.00015 -0.00006 0.00066 D95 -0.00155 -0.00000 0.00015 -0.00008 0.00007 -0.00148 D96 3.14065 -0.00000 0.00019 -0.00024 -0.00006 3.14059 D97 3.13979 -0.00000 -0.00009 -0.00009 -0.00018 3.13961 D98 -0.00241 0.00000 -0.00012 0.00007 -0.00005 -0.00246 D99 -0.00182 -0.00000 -0.00005 0.00000 -0.00005 -0.00187 D100 3.13916 0.00000 -0.00009 0.00017 0.00008 3.13924 D101 -3.13057 0.00000 0.00005 0.00019 0.00025 -3.13032 D102 0.02439 0.00000 0.00013 0.00016 0.00030 0.02469 D103 0.00937 0.00000 0.00003 -0.00001 0.00002 0.00939 D104 -3.11886 0.00000 0.00011 -0.00004 0.00008 -3.11879 D105 3.13250 -0.00000 -0.00006 -0.00017 -0.00023 3.13227 D106 -0.00707 -0.00000 -0.00009 -0.00014 -0.00024 -0.00731 D107 -0.00747 -0.00000 -0.00004 0.00003 -0.00001 -0.00748 D108 3.13615 0.00000 -0.00007 0.00005 -0.00002 3.13613 D109 -0.00494 -0.00000 -0.00001 0.00001 0.00000 -0.00493 D110 -3.13996 -0.00000 0.00001 -0.00003 -0.00001 -3.13997 D111 3.12350 -0.00000 -0.00009 0.00004 -0.00005 3.12345 D112 -0.01152 -0.00000 -0.00007 -0.00000 -0.00007 -0.01159 D113 0.00118 -0.00000 0.00002 -0.00005 -0.00002 0.00116 D114 -3.13869 0.00000 0.00000 0.00006 0.00007 -3.13862 D115 3.14072 -0.00000 0.00005 -0.00007 -0.00002 3.14071 D116 0.00086 0.00000 0.00004 0.00004 0.00007 0.00093 D117 -0.00150 -0.00000 -0.00001 -0.00003 -0.00004 -0.00153 D118 -3.14014 -0.00000 0.00002 -0.00013 -0.00010 -3.14025 D119 3.13355 -0.00000 -0.00003 0.00001 -0.00002 3.13353 D120 -0.00510 -0.00000 0.00000 -0.00009 -0.00009 -0.00519 D121 0.00336 0.00000 0.00000 0.00005 0.00005 0.00341 D122 -3.14118 0.00000 -0.00003 0.00014 0.00011 -3.14106 D123 -3.13995 -0.00000 0.00002 -0.00006 -0.00004 -3.13999 D124 -0.00130 0.00000 -0.00001 0.00003 0.00002 -0.00128 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008590 0.000006 NO RMS Displacement 0.001717 0.000004 NO Predicted change in Energy=-3.104359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757965 -1.711519 2.594607 2 9 0 -3.549747 -0.980412 1.772035 3 9 0 -6.993297 -0.950177 -1.392071 4 8 0 -0.815054 0.231329 -1.270652 5 7 0 -2.110284 2.017071 0.700698 6 7 0 1.553477 -1.056721 0.250955 7 7 0 -1.842725 2.724760 -0.421354 8 7 0 -3.651535 3.568920 0.628187 9 7 0 8.625379 1.002754 -1.666959 10 6 0 -1.512321 -0.224822 -0.138356 11 6 0 -0.879761 -1.585471 0.283268 12 6 0 -1.358491 0.814791 0.999471 13 6 0 -2.998319 -0.432014 -0.467249 14 6 0 -0.816626 -2.561698 -0.895881 15 6 0 0.487033 -1.415195 0.895495 16 6 0 -3.943154 -0.794987 0.490787 17 6 0 -3.470704 -0.254593 -1.767547 18 6 0 2.655494 -0.988237 1.077056 19 6 0 -5.286934 -0.975033 0.213881 20 6 0 -4.810478 -0.425292 -2.098567 21 6 0 -3.195317 2.526284 1.302249 22 6 0 2.412570 -1.307027 2.384473 23 6 0 -5.696870 -0.782526 -1.096096 24 6 0 3.949873 -0.575049 0.501156 25 6 0 -2.793731 3.643064 -0.418233 26 6 0 5.147614 -0.717233 1.212378 27 6 0 3.985055 -0.025267 -0.785923 28 6 0 6.351696 -0.311219 0.660105 29 6 0 5.184120 0.382228 -1.349125 30 6 0 6.373263 0.242030 -0.625399 31 6 0 7.618517 0.662668 -1.202585 32 1 0 -1.533638 -2.003821 1.053632 33 1 0 -0.303094 1.076842 1.096026 34 1 0 -1.721612 0.426493 1.949971 35 1 0 -0.154483 -2.174492 -1.670931 36 1 0 -1.811298 -2.711462 -1.322471 37 1 0 -0.435715 -3.528733 -0.559206 38 1 0 -1.004933 1.179991 -1.368183 39 1 0 -2.756192 0.018151 -2.534359 40 1 0 -5.984530 -1.253307 0.993323 41 1 0 -5.165130 -0.285148 -3.112304 42 1 0 -3.603966 2.115215 2.213965 43 1 0 3.096796 -1.314447 3.219827 44 1 0 -2.863176 4.390431 -1.195247 45 1 0 5.148775 -1.159716 2.202410 46 1 0 3.058371 0.079656 -1.337570 47 1 0 7.275056 -0.425912 1.216284 48 1 0 5.203660 0.809668 -2.345198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446068 0.000000 3 F 8.749589 4.676592 0.000000 4 O 4.603181 4.266709 6.291374 0.000000 5 N 5.071107 3.493525 6.085068 2.958499 0.000000 6 N 2.560138 5.325636 8.703920 3.095852 4.803499 7 N 5.961559 4.631757 6.401237 2.827475 1.353297 8 N 7.154965 4.692032 5.972524 4.773963 2.188366 9 N 9.350104 12.805988 15.742698 9.480186 11.040340 10 C 3.851436 2.893374 5.669129 1.405827 2.467318 11 C 2.835547 3.116303 6.370689 2.391571 3.829718 12 C 3.661432 2.936189 6.370684 2.406078 1.449115 13 C 5.012161 2.370486 4.133235 2.419117 2.854947 14 C 3.922454 4.133787 6.402692 2.818059 5.018739 15 C 1.745908 4.153667 7.836105 3.016399 4.308649 16 C 5.231311 1.353052 3.587841 3.733765 3.363205 17 C 6.247613 3.614098 3.610191 2.745087 3.619867 18 C 2.535097 6.244043 9.959779 4.363918 5.646783 19 C 6.538430 2.333601 2.343368 4.863832 4.390989 20 C 7.395121 4.108425 2.353580 4.132797 4.592610 21 C 5.937811 3.555732 5.811178 4.189546 1.341066 22 C 1.716242 6.002580 10.141989 5.113123 5.860113 23 C 7.493277 3.588241 1.340310 4.989038 4.891810 24 C 3.982761 7.617332 11.112066 5.147240 6.594271 25 C 7.096711 5.171592 6.299411 4.035061 2.088770 26 C 4.708310 8.719321 12.419304 6.528293 7.772729 27 C 4.968455 8.014280 11.033906 4.831340 6.598056 28 C 6.082184 9.986129 13.516971 7.442075 8.776542 29 C 6.287102 9.374372 12.250169 6.001585 7.751311 30 C 6.761388 10.281448 13.441505 7.217227 8.768116 31 C 8.192839 11.673825 14.701778 8.444868 10.005321 32 H 2.776956 2.372375 6.074496 3.303718 4.077334 33 H 3.338645 3.902568 7.420124 2.564792 2.075151 34 H 3.336907 2.313681 6.391801 3.351469 2.059535 35 H 4.386539 4.980729 6.953135 2.526767 5.197978 36 H 4.790042 3.949013 5.473580 3.107283 5.151857 37 H 3.830623 4.650357 7.095386 3.845532 5.928531 38 H 5.212710 4.583054 6.355996 0.972381 2.490537 39 H 6.453476 4.491313 4.493945 2.326030 3.857263 40 H 6.945164 2.570804 2.607605 5.835513 5.078463 41 H 8.347839 5.191303 2.596856 4.752009 5.401044 42 H 5.815086 3.127483 5.821313 4.844545 2.128543 43 H 2.453303 6.810595 11.100102 6.152755 6.675231 44 H 8.044218 6.174309 6.754164 4.636661 3.129583 45 H 4.442692 8.711007 12.664679 7.040200 8.064803 46 H 4.895120 7.379743 10.104432 3.876971 5.884140 47 H 6.784176 10.853234 14.514278 8.489211 9.711777 48 H 7.107902 9.837588 12.360068 6.141176 8.014305 6 7 8 9 10 6 N 0.000000 7 N 5.126966 0.000000 8 N 6.973593 2.255201 0.000000 9 N 7.611283 10.681669 12.750511 0.000000 10 C 3.200428 2.981491 4.422250 10.325529 0.000000 11 C 2.490235 4.472346 5.862545 10.042409 1.558609 12 C 3.541524 2.429241 3.602933 10.335514 1.548906 13 C 4.650260 3.361953 4.199303 11.773200 1.535997 14 C 3.032751 5.405987 6.924158 10.121825 2.553199 15 C 1.296626 4.929614 6.483872 8.868220 2.546224 16 C 5.508083 4.199098 4.375798 12.878501 2.574851 17 C 5.473587 3.652273 4.515694 12.161672 2.547629 18 C 1.378977 6.022089 7.794086 6.865362 4.408029 19 C 6.840999 5.094562 4.847028 14.177505 3.864529 20 C 6.813140 4.641490 4.973134 13.518427 3.841933 21 C 6.041042 2.199933 1.322719 12.282760 3.532195 22 C 2.313567 6.498885 7.977014 7.768410 4.789635 23 C 7.379516 5.254595 5.107996 14.444373 4.328827 24 C 2.457097 6.730079 8.658523 5.389855 5.510645 25 C 6.436925 1.322007 1.355109 11.786714 4.084224 26 C 3.735961 7.961233 9.804968 4.831541 6.813346 27 C 2.837531 6.454346 8.557767 4.833804 5.538981 28 C 4.872995 8.805411 10.729451 3.508759 7.904921 29 C 4.220474 7.464903 9.598623 3.511173 6.832042 30 C 5.068045 8.585338 10.636552 2.595299 7.914392 31 C 6.469450 9.714816 11.781854 1.159773 9.235390 32 H 3.327396 4.962922 5.976782 10.938315 2.141524 33 H 2.951794 2.718187 4.200165 9.346508 2.163391 34 H 3.976529 3.304524 3.917469 10.976087 2.197527 35 H 2.803602 5.330504 7.106482 9.337070 2.827317 36 H 4.066393 5.510491 6.828962 11.083245 2.770359 37 H 3.274765 6.411307 7.882136 10.191414 3.500289 38 H 3.764299 1.996170 4.086193 9.636576 1.934791 39 H 5.242763 3.553160 4.838522 11.456962 2.710550 40 H 7.577025 5.914463 5.369363 15.020531 4.726429 41 H 7.552914 5.228683 5.579971 13.925726 4.710734 42 H 6.365045 3.227757 2.151792 12.878510 3.922266 43 H 3.355959 7.346582 8.723751 7.734038 5.805914 44 H 7.160292 2.101116 2.149721 11.986900 4.923656 45 H 4.092060 8.417503 10.113536 5.633389 7.122037 46 H 2.465658 5.644180 7.814217 5.652627 4.735193 47 H 5.836630 9.784811 11.648817 3.489635 8.893453 48 H 4.852552 7.551179 9.740070 3.493630 7.144560 11 12 13 14 15 11 C 0.000000 12 C 2.550174 0.000000 13 C 2.526267 2.528799 0.000000 14 C 1.532122 3.909815 3.078809 0.000000 15 C 1.507297 2.896482 3.869289 2.494599 0.000000 16 C 3.170537 3.087172 1.393662 3.849584 4.491660 17 C 3.562311 3.641623 1.394777 3.623074 4.909427 18 C 3.672168 4.401023 5.887263 4.292305 2.217540 19 C 4.449789 4.387856 2.448788 4.871625 5.830698 20 C 4.740220 4.801235 2.438271 4.686314 6.165058 21 C 4.827696 2.528796 3.452747 6.031377 5.409289 22 C 3.915614 4.543263 6.178647 4.771019 2.436482 23 C 5.074633 5.075860 2.792934 5.198300 6.527431 24 C 4.939008 5.509874 7.016812 5.349580 3.585054 25 C 5.611859 3.474036 4.080505 6.529637 6.170517 26 C 6.160059 6.687438 8.322182 6.589306 4.723196 27 C 5.219563 5.696210 7.002464 5.431548 4.122526 28 C 7.352530 7.799362 9.418508 7.672717 5.972306 29 C 6.580821 6.964824 8.270007 6.699335 5.507420 30 C 7.534706 7.921381 9.397122 7.721952 6.301366 31 C 8.915302 9.244396 10.698423 9.035609 7.718647 32 H 1.093633 2.824567 2.632289 2.150798 2.110592 33 H 2.842715 1.091722 3.461895 4.179759 2.621977 34 H 2.744924 1.089073 2.865304 4.224590 3.062980 35 H 2.166072 4.185271 3.545770 1.090443 2.752202 36 H 2.171178 4.246282 2.708561 1.092603 3.447029 37 H 2.164072 4.706080 4.020580 1.092520 2.726657 38 H 3.223466 2.421603 2.717320 3.776078 3.753024 39 H 3.745880 3.882803 2.129371 3.619689 4.933243 40 H 5.164608 5.067278 3.424215 5.655812 6.474327 41 H 5.620065 5.710259 3.422420 5.385601 7.020428 42 H 4.984371 2.865005 3.747545 6.270082 5.562233 43 H 4.950741 5.414168 7.177997 5.814599 3.496217 44 H 6.467715 4.457137 4.878958 7.253281 7.021424 45 H 6.340948 6.905813 8.604171 6.866656 4.848209 46 H 4.572597 5.050827 6.140257 4.710355 3.719266 47 H 8.289520 8.724935 10.410407 8.631231 6.867230 48 H 7.046527 7.365370 8.505348 7.050566 6.139925 16 17 18 19 20 16 C 0.000000 17 C 2.369664 0.000000 18 C 6.627460 6.794138 0.000000 19 C 1.383776 2.782765 7.989206 0.000000 20 C 2.755662 1.390578 8.132787 2.424178 0.000000 21 C 3.499797 4.151237 6.828950 4.221212 4.783941 22 C 6.651576 7.277348 1.367471 8.006500 8.546784 23 C 2.365136 2.384402 8.632896 1.386054 1.385010 24 C 7.896098 7.766252 1.475738 9.249926 9.139187 25 C 4.673734 4.179793 7.306086 5.286062 4.841726 26 C 9.119693 9.130684 2.510461 10.485382 10.498151 27 C 8.067153 7.523597 2.483090 9.373977 8.901935 28 C 10.307601 10.118114 3.780755 11.666082 11.498583 29 C 9.385002 8.688303 3.762775 10.673712 10.055136 30 C 10.428314 9.922440 4.270095 11.753545 11.300071 31 C 11.775589 11.141426 5.705597 13.085836 12.508651 32 H 2.753878 3.843316 4.310544 3.981309 4.813085 33 H 4.137644 4.472865 3.608068 5.461413 5.725237 34 H 2.925147 4.164510 4.682147 4.205925 5.163070 35 H 4.574941 3.833102 4.105436 5.597613 4.992080 36 H 3.391988 2.997987 5.355322 4.177990 3.850192 37 H 4.569243 4.625067 4.322852 5.536549 5.580280 38 H 3.998681 2.880546 4.907050 5.048027 4.194349 39 H 3.349863 1.083013 6.583425 3.865734 2.146311 40 H 2.151700 3.865121 8.644495 1.082408 3.409368 41 H 3.838675 2.163419 8.899845 3.399159 1.083089 42 H 3.399069 4.635320 7.078476 4.047512 5.148570 43 H 7.568249 8.314400 2.211929 8.912791 9.570835 44 H 5.558563 4.719414 8.034249 6.053796 5.272491 45 H 9.258826 9.532849 2.740852 10.625082 10.873109 46 H 7.288981 6.551749 2.670791 8.553565 7.921671 47 H 11.247703 11.153653 4.655743 12.613879 12.531894 48 H 9.709889 8.758478 4.630058 10.944707 10.093014 21 22 23 24 25 21 C 0.000000 22 C 6.878508 0.000000 23 C 4.791456 8.840388 0.000000 24 C 7.830310 2.538893 9.780282 0.000000 25 C 2.090103 7.711298 5.336063 8.007119 0.000000 26 C 8.951702 3.033501 11.087657 1.400227 9.205218 27 C 7.901178 3.763911 9.716445 1.400025 7.716462 28 C 9.980442 4.413818 12.185003 2.421492 10.021876 29 C 9.046642 4.947204 10.946078 2.421422 8.668663 30 C 10.024538 5.210182 12.122680 2.794559 9.779760 31 C 11.255499 6.621825 13.394008 4.230085 10.858769 32 H 4.831649 4.222465 4.842044 5.693462 5.970053 33 H 3.241661 3.836372 6.111912 4.601124 3.883523 34 H 2.645840 4.503925 5.151983 5.938678 4.135717 35 H 6.339066 4.877351 5.743349 4.911407 6.509903 36 H 6.019854 5.792662 4.343927 6.409444 6.493290 37 H 6.909678 4.659823 5.958998 5.392773 7.550813 38 H 3.706952 5.652168 5.093110 5.578952 3.188876 39 H 4.604686 7.257210 3.370055 7.384954 4.197546 40 H 4.707489 8.511725 2.161031 9.969686 6.012332 41 H 5.592190 9.417023 2.143648 9.809404 5.320939 42 H 1.080369 6.923837 4.871720 8.199495 3.149487 43 H 7.617020 1.079832 9.810132 2.943744 8.515322 44 H 3.134142 8.550375 5.899079 8.599501 1.080338 45 H 9.166283 2.746209 11.342417 2.161820 9.644577 46 H 7.215486 4.024121 8.800904 2.145770 6.913042 47 H 10.878951 5.077874 13.181242 3.404481 10.982199 48 H 9.316301 5.885607 11.086789 3.404579 8.700551 26 27 28 29 30 26 C 0.000000 27 C 2.413207 0.000000 28 C 1.385520 2.788146 0.000000 29 C 2.787731 1.386004 2.425099 0.000000 30 C 2.408283 2.408475 1.399669 1.399104 0.000000 31 C 3.720421 3.721412 2.454161 2.454874 1.435527 32 H 6.805852 6.144477 8.074543 7.522948 8.389402 33 H 5.739552 4.810883 6.811972 6.047377 6.945067 34 H 7.002743 6.344702 8.208914 7.653439 8.496679 35 H 6.208808 4.747439 7.157924 5.927990 7.038762 36 H 7.669998 6.411025 8.736489 7.649021 8.729036 37 H 6.497430 5.645253 7.609734 6.892179 7.783650 38 H 6.936324 5.166397 7.775452 6.240286 7.474575 39 H 8.777754 6.964432 9.657469 8.036535 9.329586 40 H 11.147196 10.201295 12.376632 11.528261 12.552742 41 H 11.191168 9.444864 12.118953 10.519561 11.815122 42 H 9.252896 8.436482 10.364230 9.639985 10.541153 43 H 2.931275 4.300817 4.260636 5.301976 5.286173 44 H 9.800900 8.158689 10.510077 8.991571 10.141290 45 H 1.084415 3.401669 2.132058 3.871981 3.385376 46 H 3.391490 1.083543 3.871625 2.147206 3.394416 47 H 2.147300 3.872139 1.084013 3.406821 2.156659 48 H 3.871810 2.147895 3.406791 1.084089 2.155897 31 32 33 34 35 31 C 0.000000 32 H 9.796050 0.000000 33 H 8.258757 3.317607 0.000000 34 H 9.860648 2.597149 1.778867 0.000000 35 H 8.287843 3.058503 4.271921 4.725669 0.000000 36 H 10.016014 2.494737 4.740786 4.534719 1.776176 37 H 9.102331 2.476295 4.895784 4.857295 1.774541 38 H 8.640540 4.035018 2.564282 3.477288 3.473827 39 H 10.479675 4.296125 4.507573 4.620207 3.510282 40 H 13.911716 4.514128 6.141568 4.680745 6.475823 41 H 12.960208 5.787624 6.573009 6.163674 5.545607 42 H 11.820610 4.753850 3.636449 2.542584 6.737428 43 H 6.626664 5.158348 4.667767 5.278301 5.935487 44 H 11.124844 6.907357 4.773240 5.187328 7.117690 45 H 4.584179 6.832777 5.995761 7.055636 6.645079 46 H 4.599245 5.580794 4.268046 5.811751 3.938876 47 H 2.674677 8.950382 7.726648 9.066693 8.160368 48 H 2.675576 8.053505 6.499058 8.158106 6.170052 36 37 38 39 40 36 H 0.000000 37 H 1.772776 0.000000 38 H 3.974383 4.811500 0.000000 39 H 3.132457 4.676134 2.403486 0.000000 40 H 4.990489 6.194938 6.024453 4.948062 0.000000 41 H 4.509844 6.277461 4.742976 2.495795 4.297083 42 H 6.246347 7.041480 4.523428 5.259561 4.301627 43 H 6.831801 5.626969 6.640500 8.315284 9.350483 44 H 7.180496 8.307242 3.713476 4.574003 6.810614 45 H 7.954578 6.665230 7.489425 9.290471 11.199157 46 H 5.612865 5.082810 4.209764 5.936769 9.433128 47 H 9.707258 8.499168 8.821373 10.718696 13.287247 48 H 7.915426 7.335806 6.295898 8.001345 11.856526 41 42 43 44 45 41 H 0.000000 42 H 6.047158 0.000000 43 H 10.460151 7.594376 0.000000 44 H 5.552939 4.165105 9.357338 0.000000 45 H 11.635621 9.345361 2.295582 10.321800 0.000000 46 H 8.420732 7.819439 4.766012 7.325828 4.293867 47 H 13.172499 11.216319 4.718214 11.480261 2.456010 48 H 10.454610 10.003235 6.318248 8.900456 4.956029 46 47 48 46 H 0.000000 47 H 4.955624 0.000000 48 H 2.480020 4.301337 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834040 0.0628043 0.0597431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7934463039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7512986761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000041 0.000048 -0.000105 Rot= 1.000000 -0.000020 0.000018 -0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3235 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99192983 A.U. after 8 cycles NFock= 8 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 0.000007606 0.000009824 0.000031309 2 9 0.000011285 0.000005756 -0.000012197 3 9 0.000009141 -0.000002379 -0.000000723 4 8 0.000030312 -0.000041644 -0.000008447 5 7 -0.000031483 -0.000046342 -0.000079039 6 7 0.000004672 0.000014134 -0.000042313 7 7 0.000038445 0.000022115 0.000054135 8 7 -0.000080471 0.000030811 0.000005092 9 7 0.000015621 0.000017826 -0.000054896 10 6 0.000016511 0.000021479 -0.000025061 11 6 -0.000010448 -0.000022692 0.000013572 12 6 0.000013270 -0.000008554 0.000026396 13 6 0.000001197 -0.000016527 0.000038343 14 6 -0.000000525 0.000003106 0.000001644 15 6 -0.000003239 -0.000003734 -0.000017489 16 6 -0.000008011 0.000000774 -0.000011186 17 6 -0.000018887 -0.000008719 -0.000022819 18 6 -0.000000437 -0.000013737 0.000003792 19 6 0.000019274 -0.000005389 0.000016869 20 6 0.000020604 0.000014549 -0.000007936 21 6 0.000051943 0.000077453 0.000020607 22 6 -0.000013588 -0.000008729 -0.000004218 23 6 -0.000026387 0.000005168 0.000003217 24 6 -0.000012678 0.000017827 0.000009131 25 6 -0.000003578 -0.000043578 0.000032021 26 6 0.000007762 -0.000023990 0.000025728 27 6 0.000002974 0.000011104 -0.000017185 28 6 0.000047453 0.000001255 0.000016660 29 6 -0.000023822 0.000009341 -0.000028020 30 6 -0.000022676 0.000008203 -0.000045860 31 6 -0.000015686 -0.000030040 0.000109288 32 1 -0.000007316 0.000019311 -0.000013158 33 1 -0.000004911 -0.000003468 0.000013992 34 1 -0.000005372 -0.000007904 0.000003937 35 1 0.000003136 0.000000041 -0.000013590 36 1 0.000006771 0.000003596 0.000001851 37 1 -0.000003137 0.000005219 0.000000556 38 1 -0.000013605 0.000005963 0.000001749 39 1 -0.000008966 0.000001112 -0.000001380 40 1 -0.000004026 -0.000001315 0.000002560 41 1 -0.000000587 0.000002800 -0.000005044 42 1 0.000009101 -0.000010079 -0.000012316 43 1 0.000001299 -0.000003963 -0.000000598 44 1 0.000001462 -0.000006888 0.000009193 45 1 0.000002579 0.000001610 -0.000017894 46 1 0.000007955 0.000003318 -0.000000787 47 1 -0.000004872 -0.000004060 0.000000184 48 1 -0.000005664 0.000000037 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109288 RMS 0.000023151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092732 RMS 0.000015494 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= -2.50D-07 DEPred=-3.10D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 7.88D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00265 0.00367 0.00524 0.00673 0.00743 Eigenvalues --- 0.00977 0.01080 0.01250 0.01492 0.01601 Eigenvalues --- 0.01612 0.01710 0.01783 0.01807 0.01972 Eigenvalues --- 0.02065 0.02104 0.02121 0.02154 0.02160 Eigenvalues --- 0.02182 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02218 0.02219 0.02245 0.02254 0.02278 Eigenvalues --- 0.02282 0.02292 0.02414 0.02475 0.02505 Eigenvalues --- 0.02554 0.02763 0.03210 0.03833 0.04906 Eigenvalues --- 0.05042 0.05414 0.05621 0.05687 0.05842 Eigenvalues --- 0.06198 0.06944 0.07737 0.09260 0.12707 Eigenvalues --- 0.14694 0.15818 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16022 0.16043 0.16101 0.16221 0.16954 Eigenvalues --- 0.17480 0.19094 0.20087 0.21917 0.22325 Eigenvalues --- 0.22479 0.22947 0.23268 0.23549 0.24128 Eigenvalues --- 0.24176 0.24469 0.24836 0.24918 0.24972 Eigenvalues --- 0.24999 0.25161 0.25177 0.25421 0.26818 Eigenvalues --- 0.27333 0.28282 0.28990 0.29067 0.29659 Eigenvalues --- 0.31313 0.31985 0.32918 0.33758 0.34492 Eigenvalues --- 0.34526 0.34595 0.34643 0.34961 0.35147 Eigenvalues --- 0.35348 0.35474 0.35483 0.35497 0.35568 Eigenvalues --- 0.35646 0.35729 0.35786 0.35956 0.36042 Eigenvalues --- 0.36475 0.39375 0.40322 0.41960 0.42513 Eigenvalues --- 0.43103 0.43556 0.45077 0.45884 0.46315 Eigenvalues --- 0.46775 0.47089 0.47467 0.47617 0.47751 Eigenvalues --- 0.47916 0.48203 0.48822 0.49604 0.52502 Eigenvalues --- 0.53189 0.53219 0.54902 0.56414 0.60813 Eigenvalues --- 0.62276 0.65574 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.01163516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09441 0.45946 -0.26630 -0.17177 -0.12257 RFO-DIIS coefs: 0.02284 0.00297 -0.01904 Iteration 1 RMS(Cart)= 0.00120354 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29929 0.00002 -0.00019 0.00012 -0.00007 3.29922 R2 3.24323 -0.00002 0.00008 -0.00005 0.00003 3.24326 R3 2.55690 -0.00001 -0.00004 0.00001 -0.00003 2.55686 R4 2.53282 -0.00001 0.00003 -0.00003 -0.00000 2.53282 R5 2.65663 0.00000 0.00015 -0.00011 0.00004 2.65667 R6 1.83753 0.00001 0.00004 -0.00002 0.00003 1.83756 R7 2.55736 -0.00005 0.00014 -0.00015 -0.00001 2.55735 R8 2.73843 0.00003 0.00008 -0.00005 0.00003 2.73846 R9 2.53425 0.00003 -0.00010 0.00010 -0.00001 2.53424 R10 2.45027 0.00002 0.00001 0.00002 0.00003 2.45030 R11 2.60589 0.00001 -0.00009 0.00005 -0.00004 2.60585 R12 2.49823 0.00001 -0.00001 0.00002 0.00001 2.49824 R13 2.49958 0.00000 0.00007 -0.00007 -0.00000 2.49957 R14 2.56078 0.00000 -0.00009 0.00006 -0.00004 2.56075 R15 2.19165 0.00004 -0.00004 0.00004 -0.00000 2.19165 R16 2.94535 -0.00003 0.00004 -0.00007 -0.00003 2.94531 R17 2.92701 0.00004 -0.00001 0.00004 0.00003 2.92704 R18 2.90261 0.00001 -0.00014 0.00018 0.00004 2.90266 R19 2.89529 -0.00000 0.00001 0.00003 0.00004 2.89533 R20 2.84838 -0.00001 0.00008 -0.00006 0.00002 2.84840 R21 2.06667 -0.00001 0.00008 -0.00009 -0.00001 2.06666 R22 2.06306 -0.00000 0.00000 0.00000 0.00000 2.06306 R23 2.05805 0.00001 0.00002 -0.00003 -0.00001 2.05804 R24 2.63364 -0.00002 -0.00001 0.00006 0.00004 2.63368 R25 2.63575 0.00003 -0.00010 0.00008 -0.00002 2.63573 R26 2.06064 0.00001 -0.00005 0.00005 -0.00000 2.06063 R27 2.06472 -0.00001 0.00004 -0.00005 -0.00001 2.06471 R28 2.06456 -0.00000 0.00001 -0.00002 -0.00001 2.06456 R29 2.61496 -0.00001 0.00000 -0.00003 -0.00003 2.61493 R30 2.62781 -0.00001 0.00006 -0.00004 0.00002 2.62783 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58415 0.00000 0.00001 0.00000 0.00001 2.58416 R33 2.78874 -0.00000 -0.00001 0.00002 0.00002 2.78876 R34 2.61926 0.00001 0.00000 0.00003 0.00003 2.61929 R35 2.04545 0.00000 -0.00001 0.00002 0.00001 2.04546 R36 2.61729 0.00002 -0.00007 0.00005 -0.00002 2.61727 R37 2.04674 0.00001 -0.00002 0.00002 0.00001 2.04675 R38 2.04160 -0.00001 0.00004 -0.00004 -0.00001 2.04159 R39 2.04059 0.00000 -0.00001 0.00001 0.00000 2.04059 R40 2.64604 0.00002 -0.00007 0.00007 0.00001 2.64605 R41 2.64566 0.00002 -0.00007 0.00010 0.00003 2.64570 R42 2.04154 -0.00001 0.00004 -0.00004 -0.00000 2.04154 R43 2.61825 0.00001 -0.00002 -0.00001 -0.00003 2.61823 R44 2.04925 -0.00002 0.00006 -0.00005 0.00001 2.04926 R45 2.61917 -0.00001 0.00004 -0.00006 -0.00002 2.61915 R46 2.04760 -0.00001 0.00003 -0.00004 -0.00001 2.04759 R47 2.64499 0.00001 -0.00004 0.00007 0.00003 2.64502 R48 2.04849 -0.00000 0.00001 -0.00000 0.00001 2.04850 R49 2.64392 0.00002 -0.00005 0.00006 0.00001 2.64393 R50 2.04863 -0.00000 0.00001 0.00001 0.00001 2.04865 R51 2.71275 -0.00003 0.00008 -0.00009 -0.00001 2.71274 A1 1.56125 -0.00001 0.00008 -0.00006 0.00002 1.56126 A2 1.87600 -0.00001 0.00010 -0.00025 -0.00015 1.87585 A3 2.09698 0.00003 0.00017 -0.00006 0.00011 2.09709 A4 1.91061 -0.00001 -0.00010 0.00010 0.00001 1.91062 A5 2.26828 -0.00001 -0.00001 -0.00001 -0.00002 2.26826 A6 1.95328 -0.00003 0.00007 -0.00008 -0.00002 1.95326 A7 1.79165 -0.00001 0.00031 -0.00032 -0.00001 1.79164 A8 1.79088 -0.00006 0.00041 -0.00041 -0.00000 1.79088 A9 1.87533 -0.00001 0.00022 -0.00026 -0.00004 1.87528 A10 1.90141 0.00003 0.00006 -0.00005 0.00001 1.90142 A11 1.92959 0.00001 0.00011 -0.00004 0.00008 1.92967 A12 1.92508 -0.00002 0.00014 -0.00018 -0.00004 1.92504 A13 1.91007 0.00000 -0.00027 0.00022 -0.00005 1.91002 A14 1.92188 -0.00000 -0.00025 0.00029 0.00004 1.92192 A15 1.94419 0.00002 -0.00006 0.00008 0.00002 1.94421 A16 1.95981 -0.00001 0.00029 -0.00028 0.00002 1.95982 A17 1.85651 -0.00001 0.00009 -0.00009 -0.00001 1.85650 A18 1.92539 -0.00000 0.00008 -0.00007 0.00001 1.92540 A19 1.89972 0.00000 -0.00019 0.00020 0.00000 1.89972 A20 1.87472 0.00001 -0.00022 0.00018 -0.00005 1.87467 A21 1.93252 0.00006 0.00013 -0.00006 0.00007 1.93259 A22 1.89718 -0.00002 0.00013 -0.00003 0.00009 1.89727 A23 1.87840 -0.00002 -0.00019 0.00006 -0.00013 1.87827 A24 1.89873 -0.00001 -0.00007 0.00007 0.00000 1.89873 A25 1.94842 -0.00002 -0.00004 0.00000 -0.00004 1.94838 A26 1.90786 0.00001 0.00005 -0.00005 -0.00000 1.90786 A27 2.14578 -0.00004 -0.00029 0.00023 -0.00006 2.14572 A28 2.10612 0.00004 0.00019 -0.00015 0.00004 2.10616 A29 2.03128 -0.00000 0.00010 -0.00009 0.00002 2.03129 A30 1.92387 0.00001 -0.00016 0.00015 -0.00001 1.92387 A31 1.92870 -0.00000 0.00001 -0.00002 -0.00001 1.92869 A32 1.91898 -0.00001 0.00006 -0.00008 -0.00002 1.91896 A33 1.90071 -0.00000 0.00003 -0.00002 0.00001 1.90072 A34 1.89824 -0.00000 0.00003 -0.00001 0.00002 1.89827 A35 1.89272 0.00000 0.00003 -0.00003 -0.00000 1.89272 A36 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D43 1.20396 -0.00001 0.00016 -0.00024 -0.00008 1.20388 D44 -0.90291 0.00001 0.00017 -0.00023 -0.00005 -0.90296 D45 -0.88549 -0.00001 -0.00007 0.00009 0.00002 -0.88547 D46 -2.96933 -0.00002 -0.00026 0.00012 -0.00014 -2.96947 D47 1.20699 -0.00001 -0.00024 0.00013 -0.00011 1.20687 D48 -3.06522 -0.00001 0.00027 0.00003 0.00030 -3.06492 D49 0.07123 -0.00001 0.00043 -0.00011 0.00032 0.07155 D50 1.15567 -0.00000 0.00010 0.00024 0.00034 1.15601 D51 -1.99106 -0.00000 0.00026 0.00009 0.00036 -1.99071 D52 -0.96320 0.00003 0.00026 0.00013 0.00039 -0.96281 D53 2.17325 0.00003 0.00042 -0.00001 0.00041 2.17366 D54 1.11832 -0.00000 0.00048 -0.00019 0.00029 1.11861 D55 -0.98353 -0.00000 0.00054 -0.00025 0.00029 -0.98324 D56 -3.07230 0.00000 0.00046 -0.00015 0.00031 -3.07199 D57 -1.07049 0.00001 0.00009 0.00016 0.00025 -1.07024 D58 3.11084 0.00001 0.00015 0.00010 0.00025 3.11108 D59 1.02207 0.00001 0.00007 0.00020 0.00026 1.02234 D60 -3.12330 -0.00001 0.00043 -0.00013 0.00029 -3.12301 D61 1.05803 -0.00001 0.00049 -0.00019 0.00029 1.05832 D62 -1.03074 -0.00000 0.00041 -0.00010 0.00031 -1.03043 D63 1.92991 -0.00001 0.00037 -0.00002 0.00035 1.93027 D64 -1.21995 -0.00000 0.00021 0.00020 0.00040 -1.21954 D65 -2.17335 -0.00000 0.00056 -0.00016 0.00040 -2.17295 D66 0.95998 0.00000 0.00040 0.00006 0.00045 0.96043 D67 -0.10518 0.00001 0.00024 0.00014 0.00038 -0.10479 D68 3.02815 0.00001 0.00008 0.00036 0.00043 3.02858 D69 -0.00302 0.00000 -0.00015 0.00009 -0.00006 -0.00308 D70 3.13205 0.00000 0.00001 -0.00005 -0.00003 3.13202 D71 -3.13968 0.00000 -0.00030 0.00023 -0.00008 -3.13975 D72 -0.00461 0.00000 -0.00014 0.00009 -0.00005 -0.00466 D73 -3.13415 0.00000 -0.00010 0.00011 0.00001 -3.13414 D74 0.01519 0.00000 -0.00003 0.00003 0.00000 0.01519 D75 0.00263 0.00000 0.00005 -0.00002 0.00003 0.00266 D76 -3.13122 0.00000 0.00012 -0.00010 0.00002 -3.13120 D77 3.13824 -0.00000 0.00027 -0.00022 0.00005 3.13829 D78 -0.00170 -0.00000 0.00019 -0.00016 0.00004 -0.00166 D79 0.00303 -0.00000 0.00012 -0.00009 0.00003 0.00306 D80 -3.13691 -0.00000 0.00004 -0.00002 0.00002 -3.13689 D81 0.00072 -0.00000 0.00007 -0.00005 0.00002 0.00074 D82 -3.14098 0.00000 -0.00005 0.00006 0.00001 -3.14097 D83 3.13443 -0.00000 -0.00000 0.00003 0.00003 3.13445 D84 -0.00727 0.00000 -0.00012 0.00014 0.00001 -0.00726 D85 0.00353 -0.00001 -0.00051 0.00045 -0.00006 0.00348 D86 -3.12355 0.00000 -0.00012 0.00026 0.00015 -3.12341 D87 3.13099 -0.00001 -0.00013 -0.00003 -0.00016 3.13083 D88 0.00390 -0.00000 0.00026 -0.00022 0.00004 0.00395 D89 -2.93453 0.00001 0.00124 0.00018 0.00142 -2.93311 D90 0.20895 0.00001 0.00142 0.00001 0.00143 0.21038 D91 0.22170 0.00001 0.00084 0.00068 0.00152 0.22322 D92 -2.91800 0.00001 0.00102 0.00051 0.00153 -2.91647 D93 -3.14140 -0.00000 0.00012 -0.00013 -0.00001 -3.14141 D94 0.00066 0.00000 0.00001 0.00001 0.00002 0.00068 D95 -0.00148 -0.00000 0.00019 -0.00019 0.00001 -0.00147 D96 3.14059 -0.00000 0.00009 -0.00005 0.00003 3.14063 D97 3.13961 0.00000 -0.00021 0.00019 -0.00001 3.13960 D98 -0.00246 0.00000 -0.00010 0.00005 -0.00004 -0.00250 D99 -0.00187 0.00000 -0.00009 0.00009 0.00000 -0.00187 D100 3.13924 -0.00000 0.00002 -0.00005 -0.00003 3.13921 D101 -3.13032 -0.00000 0.00019 -0.00010 0.00009 -3.13023 D102 0.02469 -0.00000 0.00025 -0.00009 0.00015 0.02484 D103 0.00939 0.00000 0.00001 0.00007 0.00008 0.00947 D104 -3.11879 0.00000 0.00007 0.00008 0.00014 -3.11865 D105 3.13227 0.00000 -0.00019 0.00012 -0.00007 3.13220 D106 -0.00731 0.00000 -0.00021 0.00013 -0.00008 -0.00738 D107 -0.00748 -0.00000 -0.00001 -0.00005 -0.00006 -0.00754 D108 3.13613 -0.00000 -0.00003 -0.00003 -0.00007 3.13606 D109 -0.00493 -0.00000 0.00002 -0.00005 -0.00003 -0.00497 D110 -3.13997 0.00000 -0.00001 0.00001 -0.00000 -3.13997 D111 3.12345 -0.00000 -0.00004 -0.00005 -0.00010 3.12335 D112 -0.01159 -0.00000 -0.00007 0.00000 -0.00007 -0.01166 D113 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13862 -0.00000 0.00004 -0.00001 0.00003 -3.13859 D115 3.14071 -0.00000 0.00002 -0.00001 0.00001 3.14071 D116 0.00093 -0.00000 0.00006 -0.00002 0.00004 0.00097 D117 -0.00153 -0.00000 -0.00003 -0.00000 -0.00003 -0.00156 D118 -3.14025 0.00000 -0.00006 0.00002 -0.00004 -3.14028 D119 3.13353 -0.00000 -0.00001 -0.00005 -0.00006 3.13347 D120 -0.00519 -0.00000 -0.00004 -0.00003 -0.00007 -0.00525 D121 0.00341 0.00000 0.00002 0.00002 0.00005 0.00346 D122 -3.14106 0.00000 0.00006 -0.00000 0.00005 -3.14101 D123 -3.13999 0.00000 -0.00002 0.00004 0.00001 -3.13998 D124 -0.00128 0.00000 0.00001 0.00001 0.00002 -0.00126 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.006901 0.000006 NO RMS Displacement 0.001204 0.000004 NO Predicted change in Energy=-2.668497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757948 -1.711719 2.594676 2 9 0 -3.549848 -0.979306 1.772131 3 9 0 -6.993294 -0.950463 -1.392077 4 8 0 -0.814843 0.230791 -1.270936 5 7 0 -2.110100 2.017155 0.700139 6 7 0 1.553356 -1.056682 0.251070 7 7 0 -1.843121 2.724382 -0.422336 8 7 0 -3.650524 3.569862 0.628562 9 7 0 8.624140 1.004177 -1.668160 10 6 0 -1.512275 -0.225002 -0.138572 11 6 0 -0.879856 -1.585585 0.283411 12 6 0 -1.358373 0.814848 0.999050 13 6 0 -2.998293 -0.432226 -0.467459 14 6 0 -0.816826 -2.562180 -0.895468 15 6 0 0.486953 -1.415300 0.895630 16 6 0 -3.943199 -0.794540 0.490789 17 6 0 -3.470604 -0.255550 -1.767876 18 6 0 2.655411 -0.988378 1.077103 19 6 0 -5.286975 -0.974566 0.213927 20 6 0 -4.810394 -0.426298 -2.098856 21 6 0 -3.194109 2.527357 1.302689 22 6 0 2.412594 -1.307354 2.384500 23 6 0 -5.696850 -0.782788 -1.096194 24 6 0 3.949787 -0.575047 0.501277 25 6 0 -2.793715 3.643117 -0.418710 26 6 0 5.147701 -0.718982 1.211861 27 6 0 3.984765 -0.023354 -0.785009 28 6 0 6.351782 -0.312741 0.659789 29 6 0 5.183839 0.384369 -1.348005 30 6 0 6.373156 0.242476 -0.624888 31 6 0 7.618434 0.663388 -1.201803 32 1 0 -1.533760 -2.003642 1.053905 33 1 0 -0.302940 1.076752 1.095636 34 1 0 -1.721620 0.426772 1.949588 35 1 0 -0.154423 -2.175402 -1.670507 36 1 0 -1.811472 -2.711739 -1.322183 37 1 0 -0.436301 -3.529237 -0.558434 38 1 0 -1.005568 1.179218 -1.369240 39 1 0 -2.756022 0.016647 -2.534818 40 1 0 -5.984658 -1.252294 0.993492 41 1 0 -5.164986 -0.286738 -3.112698 42 1 0 -3.602119 2.116932 2.214977 43 1 0 3.096903 -1.314795 3.219788 44 1 0 -2.863535 4.390163 -1.195996 45 1 0 5.148950 -1.163075 2.201176 46 1 0 3.057943 0.082856 -1.336171 47 1 0 7.275295 -0.428782 1.215444 48 1 0 5.203246 0.813319 -2.343440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446359 0.000000 3 F 8.749597 4.676576 0.000000 4 O 4.603256 4.266713 6.291525 0.000000 5 N 5.071437 3.492967 6.085204 2.958703 0.000000 6 N 2.560124 5.325626 8.703817 3.095554 4.803233 7 N 5.962124 4.630973 6.400716 2.827627 1.353292 8 N 7.155091 4.691782 5.974146 4.774785 2.188362 9 N 9.350126 12.805303 15.741699 9.478941 11.038971 10 C 3.851608 2.893347 5.669138 1.405848 2.467407 11 C 2.835535 3.116523 6.370617 2.391535 3.829738 12 C 3.661745 2.935848 6.370725 2.406114 1.449132 13 C 5.012297 2.370500 4.133221 2.419219 2.855108 14 C 3.922283 4.134124 6.402577 2.818096 5.018847 15 C 1.745870 4.153806 7.836056 3.016338 4.308671 16 C 5.231476 1.353034 3.587837 3.733844 3.362991 17 C 6.247635 3.614104 3.610190 2.745277 3.620395 18 C 2.535077 6.244068 9.959708 4.363751 5.646718 19 C 6.538536 2.333588 2.343363 4.863915 4.390824 20 C 7.395132 4.108447 2.353580 4.132994 4.593084 21 C 5.937824 3.555786 5.812986 4.190307 1.341063 22 C 1.716257 6.002776 10.142022 5.113164 5.860391 23 C 7.493320 3.588248 1.340309 4.989175 4.891960 24 C 3.982735 7.617284 11.112009 5.147020 6.594034 25 C 7.097118 5.170911 6.299594 4.035616 2.088757 26 C 4.708252 8.719462 12.419252 6.528268 7.773286 27 C 4.968421 8.013938 11.033850 4.830834 6.596721 28 C 6.082098 9.986185 13.516948 7.442019 8.776873 29 C 6.287037 9.374014 12.250154 6.001143 7.749996 30 C 6.761290 10.281267 13.441491 7.216984 8.767600 31 C 8.192720 11.673613 14.701813 8.444648 10.004721 32 H 2.776890 2.372703 6.074415 3.303697 4.077269 33 H 3.338888 3.902234 7.420186 2.564831 2.075236 34 H 3.337296 2.313215 6.391716 3.351481 2.059455 35 H 4.386252 4.981095 6.953284 2.526969 5.198285 36 H 4.789963 3.949437 5.473413 3.107149 5.151835 37 H 3.830366 4.650575 7.095012 3.845616 5.928581 38 H 5.213457 4.582663 6.355228 0.972396 2.490876 39 H 6.453445 4.491313 4.493955 2.326249 3.858005 40 H 6.945329 2.570818 2.607563 5.835595 5.078145 41 H 8.347804 5.191327 2.596878 4.752228 5.401665 42 H 5.814889 3.128185 5.824072 4.845413 2.128570 43 H 2.453370 6.810841 11.100184 6.152819 6.675582 44 H 8.044707 6.173492 6.753936 4.637147 3.129563 45 H 4.442607 8.711311 12.664547 7.040259 8.066027 46 H 4.895104 7.379202 10.104367 3.876160 5.881899 47 H 6.784101 10.853419 14.514267 8.489256 9.712558 48 H 7.107847 9.837077 12.360081 6.140603 8.012342 6 7 8 9 10 6 N 0.000000 7 N 5.126986 0.000000 8 N 6.973362 2.255200 0.000000 9 N 7.610951 10.680578 12.748532 0.000000 10 C 3.200251 2.981417 4.422849 10.324604 0.000000 11 C 2.490241 4.472334 5.862965 10.041984 1.558592 12 C 3.541223 2.429329 3.602960 10.334429 1.548921 13 C 4.650133 3.361642 4.200402 11.772251 1.536020 14 C 3.032958 5.406004 6.924915 10.121650 2.553222 15 C 1.296641 4.929833 6.483971 8.867959 2.546232 16 C 5.508021 4.198445 4.376373 12.877673 2.574851 17 C 5.473402 3.652284 4.517639 12.160580 2.547669 18 C 1.378957 6.022433 7.793815 6.865309 4.407972 19 C 6.840925 5.093837 4.847857 14.176629 3.864513 20 C 6.812991 4.641359 4.975278 13.517339 3.841981 21 C 6.040668 2.199932 1.322716 12.280759 3.532885 22 C 2.313579 6.499564 7.976963 7.768561 4.789778 23 C 7.379405 5.254099 5.109579 14.443377 4.328837 24 C 2.457124 6.730311 8.658014 5.389804 5.510541 25 C 6.436905 1.322012 1.355089 11.785268 4.084472 26 C 3.735837 7.962346 9.805263 4.832124 6.813440 27 C 2.837778 6.453360 8.556111 4.833174 5.538592 28 C 4.872925 8.806336 10.729479 3.509591 7.904966 29 C 4.220673 7.463960 9.596883 3.510318 6.831692 30 C 5.068096 8.585342 10.635638 2.595291 7.914233 31 C 6.469518 9.714746 11.780800 1.159772 9.235235 32 H 3.327395 4.962782 5.977085 10.937987 2.141500 33 H 2.951384 2.718655 4.200009 9.345405 2.163406 34 H 3.976313 3.304512 3.917243 10.975257 2.197509 35 H 2.803658 5.330808 7.107496 9.336642 2.827481 36 H 4.066498 5.510185 6.829789 11.082858 2.770255 37 H 3.275295 6.411351 7.882728 10.191905 3.500282 38 H 3.764670 1.996411 4.086831 9.635936 1.934717 39 H 5.242514 3.553562 4.840707 11.455759 2.710590 40 H 7.577012 5.913616 5.369781 15.019755 4.726426 41 H 7.552739 5.228736 5.582471 13.924553 4.710789 42 H 6.364565 3.227769 2.151757 12.876273 3.923174 43 H 3.355956 7.347371 8.723651 7.734340 5.806096 44 H 7.160381 2.101100 2.149711 11.985597 4.923799 45 H 4.091764 8.419276 10.114572 5.634331 7.122242 46 H 2.466104 5.642091 7.811717 5.651690 4.734545 47 H 5.836512 9.786230 11.649340 3.491121 8.893609 48 H 4.852843 7.549443 9.737585 3.492126 7.144073 11 12 13 14 15 11 C 0.000000 12 C 2.550136 0.000000 13 C 2.526226 2.528869 0.000000 14 C 1.532145 3.909832 3.078748 0.000000 15 C 1.507308 2.896460 3.869288 2.494636 0.000000 16 C 3.170620 3.087035 1.393685 3.849736 4.491714 17 C 3.562127 3.641861 1.394768 3.622730 4.909332 18 C 3.672154 4.400929 5.887219 4.292357 2.217522 19 C 4.449817 4.387748 2.448772 4.871705 5.830713 20 C 4.740071 4.801449 2.438278 4.686013 6.164978 21 C 4.828145 2.528797 3.454114 6.032144 5.409294 22 C 3.915637 4.543501 6.178771 4.770946 2.436489 23 C 5.074566 5.075911 2.792922 5.198188 6.527393 24 C 4.939039 5.509641 7.016742 5.349785 3.585074 25 C 5.612054 3.474098 4.080766 6.530015 6.170726 26 C 6.159908 6.687819 8.322233 6.588915 4.723074 27 C 5.219830 5.695136 7.002222 5.432598 4.122711 28 C 7.352441 7.799555 9.418539 7.672532 5.972225 29 C 6.581082 6.963801 8.269793 6.700368 5.507580 30 C 7.534786 7.920943 9.397025 7.722381 6.301395 31 C 8.915418 9.243904 10.698342 9.036136 7.718691 32 H 1.093628 2.824474 2.632252 2.150817 2.110564 33 H 2.842636 1.091725 3.461967 4.179761 2.621881 34 H 2.744867 1.089070 2.865290 4.224551 3.062981 35 H 2.166087 4.185406 3.545925 1.090441 2.752122 36 H 2.171190 4.246202 2.708371 1.092600 3.447058 37 H 2.164077 4.706065 4.020393 1.092516 2.726798 38 H 3.223537 2.421990 2.716784 3.775995 3.753502 39 H 3.745606 3.883140 2.129356 3.619157 4.933086 40 H 5.164717 5.067112 3.424218 5.656011 6.474404 41 H 5.619867 5.710540 3.422428 5.385187 7.020311 42 H 4.985007 2.865013 3.749437 6.271110 5.562181 43 H 4.950782 5.414474 7.178170 5.814514 3.496233 44 H 6.467858 4.457199 4.878972 7.253579 7.021686 45 H 6.340571 6.906703 8.604262 6.865653 4.847916 46 H 4.573074 5.049051 6.139867 4.712141 3.719596 47 H 8.289353 8.725461 10.410514 8.630746 6.867102 48 H 7.046930 7.363904 8.505053 7.052084 6.140174 16 17 18 19 20 16 C 0.000000 17 C 2.369689 0.000000 18 C 6.627443 6.794042 0.000000 19 C 1.383762 2.782756 7.989166 0.000000 20 C 2.755701 1.390589 8.132705 2.424189 0.000000 21 C 3.500759 4.153239 6.828482 4.222435 4.786122 22 C 6.651708 7.277399 1.367476 8.006591 8.546829 23 C 2.365152 2.384388 8.632830 1.386071 1.384998 24 C 7.896044 7.766166 1.475746 9.249863 9.139124 25 C 4.673468 4.180674 7.306242 5.285789 4.842522 26 C 9.119766 9.130651 2.510427 10.485403 10.498103 27 C 8.066909 7.523462 2.483126 9.373786 8.901875 28 C 10.307635 10.118108 3.780714 11.666083 11.498573 29 C 9.384765 8.688221 3.762782 10.673532 10.055131 30 C 10.428199 9.922403 4.270059 11.753445 11.300073 31 C 11.775474 11.141439 5.705554 13.085747 12.508712 32 H 2.753983 3.843128 4.310505 3.981355 4.812925 33 H 4.137519 4.473123 3.607900 5.461312 5.725477 34 H 2.924912 4.164618 4.682124 4.205713 5.163153 35 H 4.575239 3.833063 4.105308 5.597874 4.992085 36 H 3.392165 2.997369 5.355333 4.178101 3.849674 37 H 4.569221 4.624584 4.323150 5.536419 5.579769 38 H 3.998138 2.879909 4.907732 5.047341 4.193653 39 H 3.349883 1.083014 6.583287 3.865725 2.146324 40 H 2.151698 3.865116 8.644504 1.082412 3.409367 41 H 3.838716 2.163435 8.899739 3.399179 1.083092 42 H 3.400857 4.637789 7.077739 4.049729 5.151417 43 H 7.568430 8.314501 2.211913 8.912932 9.570932 44 H 5.558063 4.719982 8.034578 6.053203 5.272922 45 H 9.258965 9.532770 2.740766 10.625123 10.872978 46 H 7.288594 6.551551 2.670855 8.553281 7.921594 47 H 11.247823 11.153679 4.655708 12.613943 12.531898 48 H 9.709559 8.758392 4.630086 10.944469 10.093040 21 22 23 24 25 21 C 0.000000 22 C 6.878258 0.000000 23 C 4.793268 8.840445 0.000000 24 C 7.829586 2.538851 9.780218 0.000000 25 C 2.090084 7.711731 5.336273 8.007128 0.000000 26 C 8.951691 3.033493 11.087627 1.400230 9.206126 27 C 7.899421 3.763797 9.716339 1.400044 7.715243 28 C 9.980156 4.413739 12.184989 2.421469 10.022579 29 C 9.044811 4.947052 10.946007 2.421406 8.667433 30 C 10.023413 5.210033 12.122638 2.794515 9.779489 31 C 11.254242 6.621644 13.394005 4.230033 10.858401 32 H 4.832039 4.222441 4.841975 5.693467 5.970089 33 H 3.241294 3.836568 6.111978 4.600803 3.883740 34 H 2.645592 4.504228 5.151919 5.938527 4.135589 35 H 6.339994 4.877105 5.743493 4.911448 6.510608 36 H 6.020778 5.792627 4.343740 6.409568 6.493478 37 H 6.910255 4.659809 5.958653 5.393328 7.551131 38 H 3.707614 5.653090 5.092362 5.579589 3.189322 39 H 4.606740 7.257221 3.370045 7.384840 4.198883 40 H 4.708347 8.511861 2.161031 9.969661 6.011779 41 H 5.594563 9.417035 2.143649 9.809334 5.322054 42 H 1.080365 6.923240 4.874436 8.198464 3.149455 43 H 7.616707 1.079834 9.810240 2.943627 8.515805 44 H 3.134128 8.550976 5.898903 8.599733 1.080336 45 H 9.166963 2.746284 11.342339 2.161811 9.646203 46 H 7.212997 4.023997 8.800757 2.145796 6.910796 47 H 10.879099 5.077839 13.181257 3.404473 10.983433 48 H 9.313848 5.885441 11.086716 3.404576 8.698490 26 27 28 29 30 26 C 0.000000 27 C 2.413257 0.000000 28 C 1.385506 2.788181 0.000000 29 C 2.787759 1.385994 2.425137 0.000000 30 C 2.408275 2.408468 1.399684 1.399110 0.000000 31 C 3.720382 3.721408 2.454131 2.454889 1.435519 32 H 6.805676 6.144695 8.074420 7.523158 8.389441 33 H 5.740005 4.809519 6.812193 6.046116 6.944529 34 H 7.003183 6.343774 8.209159 7.652535 8.496311 35 H 6.208198 4.748504 7.157547 5.929036 7.039087 36 H 7.669586 6.411891 8.736254 7.649898 8.729362 37 H 6.497119 5.646980 7.609730 6.893889 7.784532 38 H 6.937432 5.166326 7.776471 6.240272 7.475100 39 H 8.777676 6.964313 9.657438 8.036488 9.329563 40 H 11.147266 10.201116 12.376667 11.528079 12.552652 41 H 11.191075 9.444864 12.118923 10.519635 11.815160 42 H 9.252460 8.434546 10.363498 9.637930 10.539665 43 H 2.931303 4.300525 4.260511 5.301622 5.285874 44 H 9.802094 8.157651 10.511105 8.990535 10.141299 45 H 1.084419 3.401704 2.132076 3.872013 3.385394 46 H 3.391533 1.083540 3.871657 2.147204 3.394413 47 H 2.147297 3.872179 1.084018 3.406857 2.156679 48 H 3.871847 2.147888 3.406836 1.084097 2.155916 31 32 33 34 35 31 C 0.000000 32 H 9.796118 0.000000 33 H 8.258163 3.317452 0.000000 34 H 9.860216 2.597009 1.778865 0.000000 35 H 8.288288 3.058511 4.272015 4.725728 0.000000 36 H 10.016442 2.494859 4.740695 4.534624 1.776176 37 H 9.103339 2.476185 4.895801 4.857183 1.774551 38 H 8.641037 4.034999 2.565112 3.477574 3.474001 39 H 10.479721 4.295861 4.507953 4.620399 3.510047 40 H 13.911624 4.514274 6.141402 4.680478 6.476161 41 H 12.960328 5.787412 6.573331 6.163814 5.545513 42 H 11.818968 4.754507 3.635861 2.542312 6.738526 43 H 6.626305 5.158352 4.668024 5.278696 5.935212 44 H 11.124773 6.907322 4.773565 5.187209 7.118363 45 H 4.584167 6.832379 5.996845 7.056604 6.643831 46 H 4.599256 5.581190 4.265800 5.810225 3.940914 47 H 2.674633 8.950181 7.727266 9.067273 8.159663 48 H 2.675621 8.053849 6.497286 8.156793 6.171702 36 37 38 39 40 36 H 0.000000 37 H 1.772770 0.000000 38 H 3.973819 4.811551 0.000000 39 H 3.131572 4.675521 2.402964 0.000000 40 H 4.990773 6.194935 6.023794 4.948058 0.000000 41 H 4.509171 6.276825 4.742303 2.495816 4.297087 42 H 6.247718 7.042261 4.524158 5.261904 4.303511 43 H 6.831771 5.626921 6.641501 8.315345 9.350671 44 H 7.180513 8.307518 3.713789 4.575112 6.809743 45 H 7.953609 6.664022 7.490814 9.290316 11.199273 46 H 5.614371 5.085453 4.208945 5.936609 9.432847 47 H 9.706739 8.498716 8.822638 10.718685 13.287355 48 H 7.916772 7.338156 6.295420 8.001329 11.856267 41 42 43 44 45 41 H 0.000000 42 H 6.050149 0.000000 43 H 10.460214 7.593635 0.000000 44 H 5.553722 4.165072 9.358019 0.000000 45 H 11.635399 9.345580 2.295973 10.323718 0.000000 46 H 8.420761 7.816940 4.765680 7.323691 4.293889 47 H 13.172456 11.215965 4.718197 11.481862 2.456053 48 H 10.454766 10.000652 6.317836 8.898505 4.956069 46 47 48 46 H 0.000000 47 H 4.955661 0.000000 48 H 2.480018 4.301379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833469 0.0628090 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7670717240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7249268169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000008 0.000115 -0.000041 Rot= 1.000000 0.000009 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3454 3293. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99192996 A.U. after 7 cycles NFock= 7 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 0.000017451 -0.000004765 0.000043419 2 9 0.000011458 0.000001197 -0.000004569 3 9 0.000008053 -0.000001601 -0.000003053 4 8 -0.000009921 -0.000023525 -0.000005051 5 7 0.000002496 -0.000021742 -0.000049875 6 7 0.000000431 -0.000000169 -0.000048634 7 7 0.000012391 -0.000009548 0.000034696 8 7 -0.000075476 0.000046005 0.000018242 9 7 0.000059182 0.000004184 0.000018550 10 6 0.000017958 0.000022111 -0.000027449 11 6 -0.000003933 -0.000027763 0.000016097 12 6 0.000008068 -0.000006585 0.000023098 13 6 0.000006950 -0.000009103 0.000058661 14 6 0.000000680 0.000012619 0.000013653 15 6 -0.000001487 0.000013333 -0.000036266 16 6 0.000001836 0.000009326 -0.000033429 17 6 -0.000019963 -0.000007900 -0.000023857 18 6 0.000013285 -0.000009870 0.000011708 19 6 0.000005542 -0.000007019 0.000009275 20 6 0.000029326 0.000017357 -0.000010444 21 6 0.000020614 0.000045090 -0.000005301 22 6 -0.000023701 -0.000001536 -0.000010390 23 6 -0.000026725 -0.000000591 0.000017793 24 6 -0.000019297 0.000016911 0.000005401 25 6 0.000015262 -0.000033021 0.000023272 26 6 -0.000007028 -0.000027630 0.000028745 27 6 0.000006840 -0.000003728 0.000009311 28 6 0.000040533 0.000009692 -0.000002073 29 6 -0.000010241 0.000022817 -0.000046932 30 6 0.000026785 -0.000018539 0.000058163 31 6 -0.000100123 0.000003386 -0.000053270 32 1 -0.000013696 0.000016195 -0.000013326 33 1 -0.000006895 -0.000000380 0.000006970 34 1 0.000002434 -0.000011413 0.000006745 35 1 0.000003492 0.000000618 -0.000014643 36 1 0.000005788 0.000002280 0.000001379 37 1 -0.000000181 0.000003432 -0.000000039 38 1 0.000005304 -0.000000285 0.000006925 39 1 -0.000008038 0.000001150 -0.000004076 40 1 -0.000001576 -0.000000629 0.000001481 41 1 0.000000253 0.000002735 -0.000002790 42 1 0.000012753 -0.000016003 -0.000011264 43 1 -0.000002835 -0.000004438 0.000000522 44 1 0.000000750 -0.000003766 0.000009724 45 1 0.000001401 0.000002512 -0.000018519 46 1 0.000003871 0.000003598 -0.000002107 47 1 -0.000007781 -0.000003181 -0.000001590 48 1 -0.000002290 -0.000001817 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100123 RMS 0.000021669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095100 RMS 0.000013332 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= -1.29D-07 DEPred=-2.67D-07 R= 4.83D-01 Trust test= 4.83D-01 RLast= 5.63D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00350 0.00521 0.00673 0.00744 Eigenvalues --- 0.00976 0.01088 0.01250 0.01499 0.01584 Eigenvalues --- 0.01615 0.01727 0.01781 0.01814 0.02008 Eigenvalues --- 0.02091 0.02104 0.02154 0.02160 0.02178 Eigenvalues --- 0.02189 0.02191 0.02204 0.02210 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02278 0.02281 Eigenvalues --- 0.02291 0.02401 0.02444 0.02501 0.02550 Eigenvalues --- 0.02705 0.02790 0.03817 0.04899 0.05040 Eigenvalues --- 0.05412 0.05620 0.05685 0.05853 0.06137 Eigenvalues --- 0.06415 0.07321 0.07836 0.09263 0.12740 Eigenvalues --- 0.14758 0.15886 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16028 0.16070 0.16171 0.16197 0.17002 Eigenvalues --- 0.17466 0.19052 0.20250 0.22002 0.22327 Eigenvalues --- 0.22646 0.22975 0.23278 0.23559 0.24136 Eigenvalues --- 0.24176 0.24472 0.24891 0.24960 0.24998 Eigenvalues --- 0.25125 0.25169 0.25325 0.25719 0.26727 Eigenvalues --- 0.27359 0.28328 0.28997 0.29091 0.29656 Eigenvalues --- 0.31344 0.32084 0.33106 0.33452 0.34492 Eigenvalues --- 0.34534 0.34568 0.34633 0.34895 0.35186 Eigenvalues --- 0.35347 0.35470 0.35490 0.35548 0.35634 Eigenvalues --- 0.35640 0.35722 0.35830 0.35973 0.36042 Eigenvalues --- 0.36355 0.39396 0.40272 0.41960 0.42540 Eigenvalues --- 0.43104 0.43615 0.44880 0.45940 0.46276 Eigenvalues --- 0.46757 0.47081 0.47618 0.47705 0.47895 Eigenvalues --- 0.48194 0.48204 0.48987 0.49602 0.52700 Eigenvalues --- 0.53175 0.53425 0.54917 0.56291 0.60548 Eigenvalues --- 0.61769 0.65393 1.28752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.23844855D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77357 0.39876 0.05900 -0.11795 -0.07190 RFO-DIIS coefs: -0.05006 0.01137 0.00055 -0.00333 Iteration 1 RMS(Cart)= 0.00051041 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29922 0.00004 -0.00006 0.00009 0.00004 3.29925 R2 3.24326 -0.00002 0.00005 -0.00007 -0.00002 3.24324 R3 2.55686 -0.00000 0.00000 -0.00001 -0.00001 2.55686 R4 2.53282 -0.00001 -0.00002 0.00000 -0.00001 2.53280 R5 2.65667 -0.00001 0.00004 -0.00004 -0.00001 2.65666 R6 1.83756 -0.00000 0.00001 -0.00001 0.00000 1.83757 R7 2.55735 -0.00005 0.00007 -0.00011 -0.00005 2.55730 R8 2.73846 0.00002 0.00000 0.00001 0.00001 2.73848 R9 2.53424 0.00002 -0.00003 0.00005 0.00002 2.53426 R10 2.45030 0.00001 -0.00002 0.00003 0.00001 2.45031 R11 2.60585 0.00002 -0.00004 0.00005 0.00001 2.60586 R12 2.49824 0.00001 -0.00000 0.00001 0.00001 2.49825 R13 2.49957 0.00001 0.00000 -0.00000 -0.00000 2.49957 R14 2.56075 0.00002 -0.00004 0.00005 0.00001 2.56076 R15 2.19165 0.00004 -0.00002 0.00004 0.00001 2.19166 R16 2.94531 -0.00002 0.00005 -0.00008 -0.00003 2.94528 R17 2.92704 0.00002 -0.00002 0.00006 0.00004 2.92707 R18 2.90266 -0.00001 -0.00005 0.00006 0.00002 2.90268 R19 2.89533 -0.00002 0.00001 -0.00002 -0.00000 2.89533 R20 2.84840 -0.00001 0.00003 -0.00005 -0.00001 2.84839 R21 2.06666 -0.00001 0.00003 -0.00005 -0.00001 2.06664 R22 2.06306 -0.00001 0.00000 -0.00001 -0.00000 2.06306 R23 2.05804 0.00001 0.00001 -0.00000 0.00000 2.05805 R24 2.63368 -0.00003 -0.00000 -0.00001 -0.00001 2.63367 R25 2.63573 0.00003 -0.00004 0.00007 0.00002 2.63575 R26 2.06063 0.00001 -0.00002 0.00004 0.00001 2.06065 R27 2.06471 -0.00001 0.00002 -0.00003 -0.00001 2.06470 R28 2.06456 -0.00000 0.00001 -0.00001 -0.00001 2.06455 R29 2.61493 -0.00000 -0.00000 -0.00001 -0.00001 2.61492 R30 2.62783 -0.00002 0.00002 -0.00003 -0.00001 2.62782 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58416 0.00000 -0.00000 0.00000 0.00000 2.58416 R33 2.78876 -0.00001 0.00000 -0.00000 -0.00000 2.78875 R34 2.61929 0.00000 0.00000 0.00001 0.00002 2.61931 R35 2.04546 0.00000 -0.00001 0.00001 0.00001 2.04547 R36 2.61727 0.00002 -0.00003 0.00004 0.00002 2.61729 R37 2.04675 0.00000 -0.00001 0.00001 0.00001 2.04675 R38 2.04159 -0.00001 0.00002 -0.00004 -0.00002 2.04158 R39 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64605 0.00002 -0.00004 0.00006 0.00002 2.64607 R41 2.64570 0.00000 -0.00002 0.00005 0.00002 2.64572 R42 2.04154 -0.00001 0.00002 -0.00003 -0.00001 2.04153 R43 2.61823 0.00002 -0.00001 0.00002 0.00001 2.61823 R44 2.04926 -0.00002 0.00003 -0.00005 -0.00002 2.04924 R45 2.61915 -0.00001 0.00001 -0.00003 -0.00002 2.61913 R46 2.04759 -0.00000 0.00001 -0.00002 -0.00001 2.04759 R47 2.64502 0.00000 -0.00002 0.00004 0.00002 2.64504 R48 2.04850 -0.00001 0.00001 -0.00001 -0.00000 2.04849 R49 2.64393 0.00002 -0.00003 0.00005 0.00002 2.64396 R50 2.04865 -0.00001 0.00001 -0.00001 -0.00000 2.04865 R51 2.71274 -0.00002 0.00004 -0.00007 -0.00003 2.71271 A1 1.56126 -0.00001 0.00003 -0.00005 -0.00002 1.56124 A2 1.87585 -0.00000 0.00006 -0.00012 -0.00006 1.87579 A3 2.09709 0.00001 0.00004 0.00001 0.00006 2.09715 A4 1.91062 -0.00001 -0.00003 0.00003 -0.00001 1.91061 A5 2.26826 -0.00000 0.00000 0.00000 0.00001 2.26827 A6 1.95326 -0.00003 0.00005 -0.00009 -0.00004 1.95322 A7 1.79164 -0.00000 0.00013 -0.00017 -0.00004 1.79160 A8 1.79088 -0.00006 0.00020 -0.00030 -0.00011 1.79078 A9 1.87528 -0.00000 0.00010 -0.00011 -0.00002 1.87527 A10 1.90142 0.00002 -0.00002 0.00013 0.00010 1.90153 A11 1.92967 -0.00000 0.00003 0.00003 0.00006 1.92973 A12 1.92504 -0.00002 0.00009 -0.00019 -0.00011 1.92493 A13 1.91002 0.00000 -0.00009 0.00003 -0.00006 1.90996 A14 1.92192 -0.00000 -0.00009 0.00011 0.00002 1.92194 A15 1.94421 0.00002 -0.00004 0.00008 0.00004 1.94425 A16 1.95982 -0.00001 0.00011 -0.00016 -0.00005 1.95978 A17 1.85650 -0.00001 0.00005 -0.00013 -0.00008 1.85643 A18 1.92540 -0.00001 0.00002 -0.00004 -0.00001 1.92539 A19 1.89972 0.00000 -0.00006 0.00010 0.00004 1.89976 A20 1.87467 0.00001 -0.00010 0.00015 0.00006 1.87472 A21 1.93259 0.00002 0.00001 0.00004 0.00006 1.93265 A22 1.89727 -0.00001 0.00006 -0.00003 0.00002 1.89730 A23 1.87827 -0.00000 -0.00005 0.00003 -0.00003 1.87824 A24 1.89873 0.00000 -0.00005 0.00007 0.00002 1.89876 A25 1.94838 -0.00001 -0.00000 -0.00005 -0.00005 1.94833 A26 1.90786 0.00000 0.00004 -0.00006 -0.00003 1.90784 A27 2.14572 -0.00002 -0.00008 0.00006 -0.00002 2.14570 A28 2.10616 0.00002 0.00004 -0.00001 0.00003 2.10619 A29 2.03129 -0.00000 0.00004 -0.00005 -0.00001 2.03128 A30 1.92387 0.00001 -0.00010 0.00013 0.00004 1.92390 A31 1.92869 -0.00000 0.00001 -0.00002 -0.00001 1.92868 A32 1.91896 -0.00001 0.00003 -0.00006 -0.00003 1.91893 A33 1.90072 -0.00000 0.00002 -0.00002 -0.00000 1.90072 A34 1.89827 -0.00000 0.00002 -0.00001 0.00001 1.89828 A35 1.89272 0.00000 0.00002 -0.00002 -0.00000 1.89272 A36 1.98566 0.00001 -0.00003 0.00006 0.00003 1.98569 A37 2.11396 -0.00001 0.00003 -0.00005 -0.00002 2.11394 A38 2.18354 0.00000 -0.00000 -0.00001 -0.00001 2.18353 A39 2.08235 -0.00002 -0.00001 -0.00001 -0.00002 2.08232 A40 2.04208 0.00001 0.00005 -0.00005 0.00001 2.04209 A41 2.15874 0.00002 -0.00004 0.00006 0.00002 2.15876 A42 2.13249 -0.00000 -0.00002 0.00002 0.00000 2.13249 A43 2.05857 0.00001 -0.00003 0.00004 0.00001 2.05858 A44 2.09210 -0.00001 0.00005 -0.00006 -0.00001 2.09209 A45 2.00341 0.00001 -0.00001 0.00003 0.00002 2.00343 A46 2.07272 -0.00001 0.00000 0.00001 0.00001 2.07273 A47 2.20697 -0.00000 0.00001 -0.00004 -0.00003 2.20694 A48 2.04686 -0.00001 0.00002 -0.00002 -0.00000 2.04685 A49 2.11206 0.00000 0.00000 0.00001 0.00001 2.11207 A50 2.12427 0.00000 -0.00002 0.00001 -0.00001 2.12426 A51 2.06685 0.00000 0.00000 -0.00000 -0.00000 2.06685 A52 2.12046 -0.00000 0.00001 -0.00001 -0.00000 2.12046 A53 2.09587 0.00000 -0.00001 0.00002 0.00000 2.09588 A54 1.92813 0.00004 -0.00009 0.00016 0.00007 1.92820 A55 2.14141 -0.00004 0.00010 -0.00017 -0.00007 2.14134 A56 2.21363 -0.00000 -0.00001 0.00001 0.00000 2.21363 A57 1.92115 0.00001 -0.00004 0.00005 0.00001 1.92116 A58 2.11136 -0.00001 0.00006 -0.00006 0.00001 2.11136 A59 2.25059 -0.00000 -0.00002 0.00001 -0.00002 2.25057 A60 2.06847 0.00001 -0.00001 0.00002 0.00000 2.06848 A61 2.08458 -0.00000 0.00002 -0.00002 0.00000 2.08458 A62 2.13013 -0.00000 -0.00001 0.00000 -0.00001 2.13013 A63 2.12183 0.00001 0.00001 -0.00002 -0.00002 2.12181 A64 2.08377 -0.00001 -0.00001 -0.00000 -0.00001 2.08376 A65 2.07759 0.00000 -0.00000 0.00003 0.00003 2.07761 A66 2.00336 0.00004 -0.00019 0.00029 0.00009 2.00345 A67 2.12357 -0.00002 0.00010 -0.00016 -0.00006 2.12352 A68 2.15624 -0.00002 0.00010 -0.00013 -0.00003 2.15620 A69 2.10730 -0.00001 0.00000 -0.00002 -0.00002 2.10729 A70 2.10140 0.00000 -0.00004 0.00004 0.00000 2.10140 A71 2.07441 0.00000 0.00003 -0.00002 0.00002 2.07442 A72 2.10683 0.00001 -0.00003 0.00003 0.00000 2.10684 A73 2.07669 -0.00000 -0.00003 0.00004 0.00001 2.07670 A74 2.09966 -0.00001 0.00006 -0.00008 -0.00001 2.09964 A75 2.08898 -0.00001 0.00004 -0.00006 -0.00003 2.08895 A76 2.09988 0.00000 0.00002 -0.00002 0.00000 2.09988 A77 2.09431 0.00001 -0.00006 0.00009 0.00003 2.09433 A78 2.08936 -0.00002 0.00005 -0.00009 -0.00004 2.08933 A79 2.10002 0.00001 0.00000 0.00001 0.00001 2.10003 A80 2.09380 0.00001 -0.00006 0.00008 0.00003 2.09383 A81 2.09627 0.00002 -0.00007 0.00012 0.00005 2.09632 A82 2.09257 0.00001 0.00004 -0.00005 -0.00001 2.09256 A83 2.09434 -0.00003 0.00003 -0.00007 -0.00004 2.09430 A84 3.14211 -0.00010 -0.00066 -0.00052 -0.00118 3.14093 A85 3.14094 -0.00000 -0.00010 0.00014 0.00003 3.14098 D1 0.00686 -0.00000 0.00006 -0.00014 -0.00008 0.00677 D2 3.14110 -0.00000 -0.00001 -0.00006 -0.00007 3.14104 D3 -0.00553 0.00000 0.00004 0.00001 0.00006 -0.00547 D4 3.12272 -0.00000 -0.00004 0.00002 -0.00002 3.12270 D5 -2.83803 0.00001 -0.00051 0.00028 -0.00023 -2.83827 D6 -0.75252 -0.00000 -0.00037 0.00006 -0.00031 -0.75283 D7 1.36179 0.00001 -0.00048 0.00030 -0.00019 1.36160 D8 3.03611 0.00000 0.00015 0.00001 0.00016 3.03627 D9 0.01082 -0.00001 0.00007 -0.00033 -0.00026 0.01056 D10 -1.02968 -0.00001 0.00037 -0.00043 -0.00005 -1.02974 D11 1.05519 -0.00000 0.00036 -0.00033 0.00002 1.05522 D12 3.11966 -0.00001 0.00040 -0.00041 -0.00001 3.11965 D13 1.96868 -0.00000 0.00048 -0.00001 0.00047 1.96914 D14 -2.22963 0.00001 0.00046 0.00008 0.00054 -2.22909 D15 -0.16517 0.00000 0.00051 0.00000 0.00051 -0.16465 D16 -0.01711 0.00001 -0.00007 0.00038 0.00031 -0.01679 D17 3.13051 -0.00000 -0.00003 0.00008 0.00005 3.13056 D18 -3.02741 -0.00000 -0.00017 0.00000 -0.00017 -3.02758 D19 0.12021 -0.00001 -0.00013 -0.00030 -0.00043 0.11978 D20 -0.00609 0.00000 -0.00014 0.00022 0.00008 -0.00601 D21 -3.14000 0.00000 -0.00007 0.00014 0.00007 -3.13993 D22 0.00168 0.00000 0.00018 -0.00022 -0.00004 0.00165 D23 -3.12684 0.00000 0.00006 -0.00003 0.00003 -3.12681 D24 -0.00137 0.00000 -0.00004 0.00018 0.00014 -0.00123 D25 3.13474 0.00000 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0.00007 1.20396 D44 -0.90296 0.00001 0.00014 -0.00002 0.00012 -0.90284 D45 -0.88547 -0.00001 0.00009 -0.00006 0.00003 -0.88544 D46 -2.96947 -0.00001 0.00004 -0.00009 -0.00005 -2.96952 D47 1.20687 -0.00000 0.00003 -0.00003 -0.00000 1.20687 D48 -3.06492 -0.00001 0.00027 -0.00013 0.00013 -3.06478 D49 0.07155 -0.00001 0.00029 -0.00010 0.00020 0.07175 D50 1.15601 -0.00001 0.00019 -0.00003 0.00016 1.15616 D51 -1.99071 -0.00000 0.00021 0.00001 0.00022 -1.99049 D52 -0.96281 0.00002 0.00020 0.00012 0.00031 -0.96250 D53 2.17366 0.00002 0.00022 0.00015 0.00038 2.17403 D54 1.11861 -0.00000 0.00021 -0.00018 0.00002 1.11864 D55 -0.98324 -0.00000 0.00023 -0.00023 0.00001 -0.98324 D56 -3.07199 0.00000 0.00019 -0.00015 0.00004 -3.07195 D57 -1.07024 0.00001 0.00007 -0.00001 0.00006 -1.07018 D58 3.11108 0.00000 0.00010 -0.00005 0.00005 3.11113 D59 1.02234 0.00001 0.00005 0.00003 0.00008 1.02242 D60 -3.12301 -0.00001 0.00021 -0.00023 -0.00002 -3.12303 D61 1.05832 -0.00001 0.00024 -0.00027 -0.00004 1.05829 D62 -1.03043 -0.00000 0.00019 -0.00020 -0.00001 -1.03043 D63 1.93027 -0.00001 0.00016 -0.00012 0.00004 1.93031 D64 -1.21954 -0.00001 0.00009 -0.00003 0.00006 -1.21948 D65 -2.17295 0.00000 0.00021 -0.00016 0.00005 -2.17290 D66 0.96043 0.00000 0.00014 -0.00007 0.00007 0.96050 D67 -0.10479 0.00001 0.00010 0.00002 0.00012 -0.10467 D68 3.02858 0.00000 0.00003 0.00012 0.00014 3.02873 D69 -0.00308 0.00000 -0.00004 0.00007 0.00002 -0.00305 D70 3.13202 0.00000 -0.00000 0.00005 0.00005 3.13207 D71 -3.13975 -0.00000 -0.00007 0.00003 -0.00004 -3.13979 D72 -0.00466 0.00000 -0.00003 0.00002 -0.00001 -0.00467 D73 -3.13414 -0.00000 -0.00005 0.00003 -0.00001 -3.13415 D74 0.01519 -0.00000 -0.00001 -0.00003 -0.00004 0.01515 D75 0.00266 0.00000 -0.00002 0.00007 0.00005 0.00270 D76 -3.13120 0.00000 0.00002 0.00000 0.00002 -3.13118 D77 3.13829 -0.00000 0.00008 -0.00008 0.00000 3.13830 D78 -0.00166 0.00000 0.00006 -0.00005 0.00001 -0.00165 D79 0.00306 -0.00000 0.00005 -0.00007 -0.00002 0.00304 D80 -3.13689 -0.00000 0.00002 -0.00003 -0.00001 -3.13690 D81 0.00074 -0.00000 0.00006 -0.00010 -0.00004 0.00070 D82 -3.14097 0.00000 -0.00001 0.00002 0.00001 -3.14096 D83 3.13445 -0.00000 0.00001 -0.00003 -0.00002 3.13443 D84 -0.00726 0.00000 -0.00005 0.00009 0.00003 -0.00723 D85 0.00348 -0.00000 -0.00013 0.00011 -0.00003 0.00345 D86 -3.12341 0.00000 -0.00004 0.00010 0.00006 -3.12335 D87 3.13083 -0.00000 -0.00000 -0.00010 -0.00010 3.13073 D88 0.00395 -0.00000 0.00009 -0.00010 -0.00002 0.00393 D89 -2.93311 0.00001 0.00036 0.00034 0.00070 -2.93241 D90 0.21038 0.00000 0.00047 0.00014 0.00061 0.21099 D91 0.22322 0.00001 0.00023 0.00056 0.00078 0.22401 D92 -2.91647 0.00001 0.00033 0.00035 0.00069 -2.91578 D93 -3.14141 -0.00000 0.00006 -0.00011 -0.00005 -3.14146 D94 0.00068 0.00000 -0.00001 0.00003 0.00002 0.00071 D95 -0.00147 -0.00000 0.00008 -0.00014 -0.00006 -0.00153 D96 3.14063 0.00000 0.00001 -0.00000 0.00001 3.14064 D97 3.13960 0.00000 -0.00011 0.00019 0.00008 3.13968 D98 -0.00250 0.00000 -0.00004 0.00005 0.00001 -0.00249 D99 -0.00187 0.00000 -0.00004 0.00007 0.00003 -0.00185 D100 3.13921 -0.00000 0.00003 -0.00007 -0.00004 3.13917 D101 -3.13023 -0.00000 0.00010 -0.00013 -0.00003 -3.13026 D102 0.02484 -0.00000 0.00012 -0.00011 0.00001 0.02485 D103 0.00947 0.00000 -0.00001 0.00007 0.00007 0.00953 D104 -3.11865 0.00000 0.00001 0.00009 0.00010 -3.11854 D105 3.13220 0.00000 -0.00010 0.00014 0.00004 3.13224 D106 -0.00738 0.00000 -0.00012 0.00015 0.00004 -0.00735 D107 -0.00754 -0.00000 0.00000 -0.00005 -0.00005 -0.00759 D108 3.13606 -0.00000 -0.00001 -0.00004 -0.00005 3.13601 D109 -0.00497 -0.00000 0.00002 -0.00005 -0.00004 -0.00500 D110 -3.13997 0.00000 -0.00000 0.00001 0.00001 -3.13997 D111 3.12335 -0.00000 -0.00001 -0.00007 -0.00007 3.12328 D112 -0.01166 -0.00000 -0.00003 -0.00000 -0.00003 -0.01168 D113 0.00116 0.00000 -0.00000 0.00001 0.00001 0.00117 D114 -3.13859 -0.00000 0.00002 -0.00002 -0.00000 -3.13859 D115 3.14071 0.00000 0.00001 0.00000 0.00001 3.14073 D116 0.00097 -0.00000 0.00003 -0.00004 -0.00000 0.00097 D117 -0.00156 0.00000 -0.00002 0.00001 -0.00000 -0.00157 D118 -3.14028 0.00000 -0.00004 0.00006 0.00003 -3.14026 D119 3.13347 -0.00000 0.00000 -0.00005 -0.00005 3.13342 D120 -0.00525 0.00000 -0.00002 -0.00001 -0.00002 -0.00527 D121 0.00346 -0.00000 0.00001 0.00001 0.00002 0.00347 D122 -3.14101 -0.00000 0.00003 -0.00004 -0.00001 -3.14102 D123 -3.13998 0.00000 -0.00001 0.00004 0.00003 -3.13995 D124 -0.00126 -0.00000 0.00001 -0.00000 0.00000 -0.00126 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002547 0.000006 NO RMS Displacement 0.000510 0.000004 NO Predicted change in Energy=-1.340211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757839 -1.711381 2.594677 2 9 0 -3.549753 -0.978584 1.772157 3 9 0 -6.993319 -0.950914 -1.391930 4 8 0 -0.814797 0.230569 -1.271253 5 7 0 -2.110077 2.017195 0.699986 6 7 0 1.553283 -1.056568 0.250971 7 7 0 -1.843250 2.724530 -0.422427 8 7 0 -3.650359 3.570156 0.629014 9 7 0 8.624755 1.003754 -1.667007 10 6 0 -1.512257 -0.225003 -0.138823 11 6 0 -0.879905 -1.585539 0.283354 12 6 0 -1.358294 0.814885 0.998781 13 6 0 -2.998296 -0.432286 -0.467622 14 6 0 -0.816830 -2.562326 -0.895363 15 6 0 0.486886 -1.415155 0.895570 16 6 0 -3.943173 -0.794259 0.490776 17 6 0 -3.470656 -0.256097 -1.768102 18 6 0 2.655323 -0.988241 1.077029 19 6 0 -5.286951 -0.974396 0.214037 20 6 0 -4.810456 -0.426935 -2.098968 21 6 0 -3.193754 2.527622 1.302967 22 6 0 2.412493 -1.307115 2.384449 23 6 0 -5.696884 -0.783071 -1.096142 24 6 0 3.949711 -0.574904 0.501237 25 6 0 -2.793795 3.643321 -0.418470 26 6 0 5.147702 -0.719598 1.211557 27 6 0 3.984624 -0.022541 -0.784777 28 6 0 6.351806 -0.313369 0.659516 29 6 0 5.183702 0.385163 -1.347755 30 6 0 6.373088 0.242548 -0.624871 31 6 0 7.618367 0.663420 -1.201772 32 1 0 -1.533886 -2.003397 1.053880 33 1 0 -0.302861 1.076791 1.095342 34 1 0 -1.721483 0.426774 1.949328 35 1 0 -0.154357 -2.175728 -1.670442 36 1 0 -1.811450 -2.711919 -1.322106 37 1 0 -0.436379 -3.529334 -0.558112 38 1 0 -1.005674 1.178943 -1.369782 39 1 0 -2.756108 0.015809 -2.535178 40 1 0 -5.984609 -1.251860 0.993724 41 1 0 -5.165079 -0.287762 -3.112857 42 1 0 -3.601520 2.117142 2.215329 43 1 0 3.096804 -1.314459 3.219738 44 1 0 -2.863743 4.390397 -1.195708 45 1 0 5.148983 -1.164296 2.200589 46 1 0 3.057749 0.084204 -1.335739 47 1 0 7.275380 -0.429998 1.214943 48 1 0 5.203063 0.814629 -2.342969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446221 0.000000 3 F 8.749388 4.676575 0.000000 4 O 4.603234 4.266659 6.291630 0.000000 5 N 5.071200 3.492407 6.085379 2.958981 0.000000 6 N 2.560170 5.325511 8.703717 3.095429 4.803106 7 N 5.962037 4.630486 6.400940 2.828085 1.353267 8 N 7.154766 4.691261 5.974920 4.775382 2.188423 9 N 9.349988 12.805318 15.742320 9.479429 11.039308 10 C 3.851581 2.893288 5.669150 1.405843 2.467477 11 C 2.835535 3.116571 6.370491 2.391503 3.829699 12 C 3.661547 2.935495 6.370797 2.406215 1.449139 13 C 5.012216 2.370476 4.133222 2.419270 2.855205 14 C 3.922252 4.134340 6.402519 2.818077 5.018928 15 C 1.745890 4.153728 7.835920 3.016273 4.308537 16 C 5.231350 1.353031 3.587829 3.733866 3.362779 17 C 6.247548 3.614094 3.610185 2.745412 3.620841 18 C 2.535080 6.243898 9.959590 4.363674 5.646577 19 C 6.538355 2.333584 2.343368 4.863969 4.390706 20 C 7.395000 4.108442 2.353582 4.133125 4.593470 21 C 5.937402 3.555328 5.813724 4.190764 1.341073 22 C 1.716248 6.002600 10.141854 5.113123 5.860212 23 C 7.493153 3.588249 1.340301 4.989279 4.892111 24 C 3.982727 7.617096 11.111947 5.146945 6.593899 25 C 7.096900 5.170331 6.300049 4.036155 2.088708 26 C 4.708244 8.719351 12.419181 6.528289 7.773487 27 C 4.968404 8.013661 11.033845 4.830648 6.596243 28 C 6.082085 9.986059 13.516925 7.442039 8.777052 29 C 6.287013 9.373734 12.250179 6.000978 7.749579 30 C 6.761238 10.281035 13.441486 7.216899 8.767479 31 C 8.192652 11.673360 14.701823 8.444551 10.004599 32 H 2.776929 2.372737 6.074135 3.303624 4.077057 33 H 3.338711 3.901916 7.420265 2.564944 2.075257 34 H 3.336947 2.312789 6.391736 3.351525 2.059442 35 H 4.386224 4.981301 6.953354 2.527013 5.198497 36 H 4.789939 3.949761 5.473370 3.107111 5.151947 37 H 3.830299 4.650761 7.094855 3.845599 5.928579 38 H 5.213530 4.582471 6.355208 0.972398 2.491247 39 H 6.453404 4.491305 4.493943 2.326439 3.858652 40 H 6.945129 2.570828 2.607568 5.835638 5.077893 41 H 8.347669 5.191326 2.596887 4.752381 5.402188 42 H 5.814250 3.127715 5.824911 4.845744 2.128534 43 H 2.453366 6.810655 11.100010 6.152782 6.675378 44 H 8.044537 6.172907 6.754369 4.637678 3.129498 45 H 4.442606 8.711260 12.664407 7.040312 8.066451 46 H 4.895088 7.378863 10.104385 3.875847 5.881076 47 H 6.784096 10.853338 14.514232 8.489316 9.712916 48 H 7.107819 9.836751 12.360152 6.140386 8.011726 6 7 8 9 10 6 N 0.000000 7 N 5.127045 0.000000 8 N 6.973333 2.255273 0.000000 9 N 7.611129 10.681253 12.748983 0.000000 10 C 3.200152 2.981565 4.423154 10.324931 0.000000 11 C 2.490234 4.472455 5.863112 10.042256 1.558576 12 C 3.541022 2.429353 3.603027 10.334571 1.548940 13 C 4.650051 3.361794 4.200873 11.772683 1.536030 14 C 3.032956 5.406297 6.925312 10.122049 2.553243 15 C 1.296648 4.929872 6.483917 8.868080 2.546174 16 C 5.507934 4.198272 4.376410 12.877953 2.574839 17 C 5.473332 3.652865 4.518702 12.161267 2.547713 18 C 1.378961 6.022474 7.793672 6.865268 4.407896 19 C 6.840827 5.093743 4.848050 14.176988 3.864507 20 C 6.812916 4.641856 4.976389 13.518075 3.842013 21 C 6.040486 2.199913 1.322716 12.280882 3.533148 22 C 2.313600 6.499543 7.976685 7.768308 4.789732 23 C 7.379324 5.254298 5.110284 14.443959 4.328856 24 C 2.457133 6.730365 8.657882 5.389757 5.510463 25 C 6.436939 1.322017 1.355094 11.785985 4.084663 26 C 3.735790 7.962747 9.805470 4.831766 6.813458 27 C 2.837852 6.453046 8.555656 4.833469 5.538407 28 C 4.872893 8.806724 10.729679 3.509105 7.904976 29 C 4.220717 7.463707 9.596480 3.510758 6.831522 30 C 5.068069 8.585419 10.635539 2.595282 7.914134 31 C 6.469472 9.714821 11.780708 1.159779 9.235121 32 H 3.327426 4.962709 5.976994 10.938198 2.141423 33 H 2.951178 2.718725 4.200009 9.345493 2.163439 34 H 3.976029 3.304502 3.917224 10.975218 2.197490 35 H 2.803637 5.331268 7.108073 9.337126 2.827557 36 H 4.066471 5.510482 6.830295 11.083301 2.770276 37 H 3.275353 6.411591 7.883000 10.192285 3.500274 38 H 3.764653 1.996960 4.087474 9.636607 1.934672 39 H 5.242468 3.554461 4.842023 11.456605 2.710660 40 H 7.576914 5.913376 5.369690 15.020013 4.726418 41 H 7.552667 5.229422 5.583861 13.925445 4.710830 42 H 6.364207 3.227722 2.151750 12.876100 3.923352 43 H 3.355971 7.347307 8.723275 7.733862 5.806056 44 H 7.160476 2.101067 2.149691 11.986537 4.923966 45 H 4.091659 8.419887 10.115004 5.633803 7.122306 46 H 2.466258 5.641387 7.810943 5.652156 4.734255 47 H 5.836458 9.786800 11.649735 3.490285 8.893665 48 H 4.852916 7.548956 9.736976 3.492945 7.143852 11 12 13 14 15 11 C 0.000000 12 C 2.550045 0.000000 13 C 2.526171 2.528909 0.000000 14 C 1.532143 3.909798 3.078771 0.000000 15 C 1.507301 2.896277 3.869214 2.494617 0.000000 16 C 3.170608 3.086909 1.393679 3.849865 4.491635 17 C 3.562004 3.642075 1.394780 3.622590 4.909246 18 C 3.672128 4.400739 5.887142 4.292309 2.217499 19 C 4.449759 4.387676 2.448772 4.871784 5.830605 20 C 4.739942 4.801624 2.438287 4.685895 6.164874 21 C 4.828209 2.528816 3.454598 6.032412 5.409119 22 C 3.915610 4.543324 6.178695 4.770874 2.436472 23 C 5.074470 5.075975 2.792930 5.198172 6.527285 24 C 4.939033 5.509445 7.016683 5.349789 3.585063 25 C 5.612175 3.474092 4.081030 6.530380 6.170717 26 C 6.159827 6.687892 8.322229 6.588657 4.723014 27 C 5.219915 5.694659 7.002118 5.432927 4.122756 28 C 7.352385 7.799597 9.418546 7.672340 5.972181 29 C 6.581148 6.963376 8.269701 6.700651 5.507607 30 C 7.534765 7.920738 9.396966 7.722395 6.301356 31 C 8.915382 9.243691 10.698275 9.036142 7.718636 32 H 1.093621 2.824284 2.632082 2.150841 2.110595 33 H 2.842588 1.091722 3.462014 4.179741 2.621718 34 H 2.744654 1.089071 2.865290 4.224379 3.062678 35 H 2.166117 4.185449 3.546034 1.090448 2.752105 36 H 2.171177 4.246201 2.708409 1.092593 3.447032 37 H 2.164051 4.705962 4.020363 1.092513 2.726786 38 H 3.223514 2.422183 2.716707 3.775954 3.753519 39 H 3.745474 3.883462 2.129373 3.618919 4.933021 40 H 5.164684 5.066976 3.424222 5.656139 6.474298 41 H 5.619714 5.710780 3.422440 5.384997 7.020199 42 H 4.984933 2.864947 3.749892 6.271230 5.561830 43 H 4.950762 5.414301 7.178098 5.814443 3.496222 44 H 6.468002 4.457179 4.879188 7.253993 7.021723 45 H 6.340404 6.906964 8.604263 6.865153 4.847799 46 H 4.573251 5.048298 6.139713 4.712792 3.719698 47 H 8.289259 8.725640 10.410546 8.630416 6.867037 48 H 7.047048 7.363335 8.504941 7.052553 6.140228 16 17 18 19 20 16 C 0.000000 17 C 2.369687 0.000000 18 C 6.627327 6.793999 0.000000 19 C 1.383754 2.782761 7.989034 0.000000 20 C 2.755700 1.390584 8.132643 2.424202 0.000000 21 C 3.500882 4.154182 6.828179 4.222722 4.787097 22 C 6.651579 7.277345 1.367477 8.006424 8.546739 23 C 2.365150 2.384391 8.632735 1.386080 1.385008 24 C 7.895938 7.766169 1.475746 9.249757 9.139119 25 C 4.673319 4.181519 7.306214 5.285755 4.843343 26 C 9.119710 9.130679 2.510423 10.485322 10.498102 27 C 8.066755 7.523475 2.483132 9.373674 8.901914 28 C 10.307586 10.118170 3.780709 11.666023 11.498619 29 C 9.384619 8.688257 3.762781 10.673433 10.055199 30 C 10.428081 9.922445 4.270021 11.753350 11.300125 31 C 11.775345 11.141484 5.705500 13.085648 12.508776 32 H 2.753863 3.842878 4.310516 3.981165 4.812649 33 H 4.137414 4.473345 3.607706 5.461247 5.725663 34 H 2.924757 4.164757 4.681837 4.205601 5.163262 35 H 4.575417 3.833061 4.105244 5.598034 4.992111 36 H 3.392375 2.997155 5.355276 4.178257 3.849508 37 H 4.569289 4.624391 4.323131 5.536423 5.579576 38 H 3.998012 2.879953 4.907797 5.047246 4.193677 39 H 3.349885 1.083013 6.583293 3.865728 2.146310 40 H 2.151701 3.865124 8.644354 1.082416 3.409381 41 H 3.838719 2.163432 8.899690 3.399197 1.083096 42 H 3.401039 4.638653 7.077232 4.050118 5.152379 43 H 7.568296 8.314457 2.211905 8.912756 9.570846 44 H 5.557881 4.720792 8.034623 6.053125 5.273732 45 H 9.258924 9.532759 2.740752 10.625026 10.872917 46 H 7.288399 6.551550 2.670868 8.553155 7.921643 47 H 11.247802 11.153748 4.655705 12.613896 12.531938 48 H 9.709391 8.758443 4.630087 10.944373 10.093146 21 22 23 24 25 21 C 0.000000 22 C 6.877849 0.000000 23 C 4.793962 8.840312 0.000000 24 C 7.829274 2.538830 9.780171 0.000000 25 C 2.089999 7.711589 5.336675 8.007132 0.000000 26 C 8.951686 3.033517 11.087585 1.400241 9.206488 27 C 7.898804 3.763738 9.716323 1.400056 7.714900 28 C 9.980129 4.413742 12.184986 2.421470 10.022948 29 C 9.044237 4.946994 10.946014 2.421412 8.667158 30 C 10.023102 5.209969 12.122632 2.794477 9.779550 31 C 11.253929 6.621564 13.394006 4.229979 10.858475 32 H 4.831908 4.222455 4.841729 5.693491 5.969975 33 H 3.241185 3.836398 6.112051 4.600590 3.883742 34 H 2.645549 4.503938 5.151934 5.938246 4.135517 35 H 6.340394 4.877023 5.743597 4.911436 6.511174 36 H 6.021177 5.792557 4.343744 6.409555 6.493892 37 H 6.910387 4.659720 5.958552 5.393390 7.551416 38 H 3.708128 5.653194 5.092330 5.579654 3.189910 39 H 4.607830 7.257224 3.370044 7.384902 4.200086 40 H 4.708396 8.511667 2.161039 9.969530 6.011521 41 H 5.595714 9.416955 2.143662 9.809359 5.323168 42 H 1.080357 6.922607 4.875205 8.197946 3.149371 43 H 7.616214 1.079834 9.810103 2.943576 8.515591 44 H 3.134041 8.550897 5.899268 8.599825 1.080331 45 H 9.167182 2.746375 11.342248 2.161812 9.646780 46 H 7.212097 4.023919 8.800748 2.145811 6.910084 47 H 10.879248 5.077869 13.181252 3.404475 10.984000 48 H 9.313095 5.885368 11.086752 3.404585 8.697985 26 27 28 29 30 26 C 0.000000 27 C 2.413295 0.000000 28 C 1.385510 2.788211 0.000000 29 C 2.787807 1.385985 2.425191 0.000000 30 C 2.408269 2.408444 1.399695 1.399121 0.000000 31 C 3.720360 3.721359 2.454116 2.454859 1.435503 32 H 6.805632 6.144787 8.074396 7.523235 8.389440 33 H 5.740136 4.808940 6.812275 6.045614 6.944306 34 H 7.003155 6.343254 8.209106 7.652063 8.496029 35 H 6.207904 4.748872 7.157322 5.929348 7.039092 36 H 7.669329 6.412172 8.736053 7.650146 8.729357 37 H 6.496792 5.647498 7.609501 6.894355 7.784625 38 H 6.937710 5.166127 7.776733 6.240108 7.475149 39 H 8.777760 6.964398 9.657564 8.036603 9.329679 40 H 11.147157 10.200975 12.376575 11.527946 12.552520 41 H 11.191090 9.444964 12.118997 10.519775 11.815269 42 H 9.252218 8.433769 10.363235 9.637190 10.539148 43 H 2.931354 4.300398 4.260512 5.301495 5.285766 44 H 9.802563 8.157390 10.511595 8.990350 10.141477 45 H 1.084409 3.401728 2.132081 3.872051 3.385391 46 H 3.391566 1.083536 3.871682 2.147184 3.394389 47 H 2.147299 3.872207 1.084016 3.406909 2.156703 48 H 3.871895 2.147885 3.406891 1.084097 2.155944 31 32 33 34 35 31 C 0.000000 32 H 9.796102 0.000000 33 H 8.257933 3.317333 0.000000 34 H 9.859930 2.596681 1.778849 0.000000 35 H 8.288284 3.058550 4.272059 4.725636 0.000000 36 H 10.016429 2.494866 4.740698 4.534509 1.776175 37 H 9.103428 2.476191 4.895724 4.856906 1.774560 38 H 8.641069 4.034902 2.565388 3.477734 3.474040 39 H 10.479843 4.295620 4.508301 4.620621 3.509944 40 H 13.911486 4.514129 6.141270 4.680303 6.476353 41 H 12.960458 5.787111 6.573591 6.163979 5.545476 42 H 11.818449 4.754252 3.635636 2.542173 6.738759 43 H 6.626182 5.158378 4.667853 5.278420 5.935123 44 H 11.124973 6.907225 4.773574 5.187130 7.118998 45 H 4.584154 6.832259 5.997220 7.056765 6.643289 46 H 4.599204 5.581350 4.264866 5.809482 3.941693 47 H 2.674643 8.950123 7.727513 9.067355 8.159291 48 H 2.675609 8.053964 6.496608 8.156199 6.172235 36 37 38 39 40 36 H 0.000000 37 H 1.772759 0.000000 38 H 3.973709 4.811526 0.000000 39 H 3.131202 4.675251 2.403133 0.000000 40 H 4.991001 6.194993 6.023683 4.948065 0.000000 41 H 4.508897 6.276552 4.742381 2.495798 4.297106 42 H 6.248010 7.042214 4.524561 5.262855 4.303674 43 H 6.831705 5.626828 6.641617 8.315362 9.350460 44 H 7.180960 8.307873 3.714318 4.576329 6.809440 45 H 7.953122 6.663340 7.491203 9.290350 11.199154 46 H 5.614943 5.086382 4.208446 5.936688 9.432693 47 H 9.706404 8.498285 8.823002 10.718812 13.287276 48 H 7.917203 7.338871 6.295097 8.001467 11.856134 41 42 43 44 45 41 H 0.000000 42 H 6.051268 0.000000 43 H 10.460141 7.592909 0.000000 44 H 5.554887 4.164994 9.357866 0.000000 45 H 11.635329 9.345552 2.296225 10.324400 0.000000 46 H 8.420890 7.815931 4.765517 7.323044 4.293906 47 H 13.172513 11.215866 4.718260 11.482564 2.456066 48 H 10.454968 9.999765 6.317678 8.898073 4.956106 46 47 48 46 H 0.000000 47 H 4.955684 0.000000 48 H 2.480001 4.301434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833504 0.0628081 0.0597452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7609762477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7188320031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000005 0.000071 0.000032 Rot= 1.000000 0.000009 0.000005 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3614 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 696. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193008 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016672 -0.000011153 0.000028585 2 9 0.000005954 -0.000003194 0.000002147 3 9 0.000003160 0.000000904 -0.000003085 4 8 -0.000030086 0.000007268 -0.000000340 5 7 0.000011133 -0.000002087 -0.000013383 6 7 -0.000002633 -0.000011332 -0.000032465 7 7 -0.000013667 -0.000020265 0.000013244 8 7 -0.000029724 0.000031248 0.000016847 9 7 0.000022198 0.000014065 -0.000012446 10 6 0.000009337 0.000013114 -0.000014121 11 6 0.000002132 -0.000022010 0.000009363 12 6 0.000002479 0.000000257 0.000014806 13 6 0.000009190 -0.000000231 0.000043601 14 6 0.000000527 0.000013339 0.000015163 15 6 -0.000001430 0.000012211 -0.000030582 16 6 0.000006768 0.000010092 -0.000032347 17 6 -0.000011473 -0.000003203 -0.000013029 18 6 0.000017148 -0.000002540 0.000013074 19 6 -0.000005781 -0.000004594 0.000000298 20 6 0.000021547 0.000011986 -0.000007848 21 6 -0.000001599 -0.000000679 -0.000001697 22 6 -0.000017868 0.000003434 -0.000009947 23 6 -0.000014362 -0.000004862 0.000019599 24 6 -0.000014586 0.000009297 -0.000001847 25 6 0.000021399 -0.000004067 -0.000006013 26 6 -0.000013172 -0.000017767 0.000011919 27 6 0.000000544 -0.000007057 0.000020197 28 6 0.000037094 0.000012151 -0.000011850 29 6 -0.000005009 0.000014700 -0.000025977 30 6 -0.000003187 -0.000002765 0.000013958 31 6 -0.000025903 -0.000018920 0.000016256 32 1 -0.000009500 0.000006045 -0.000008743 33 1 -0.000005692 0.000001770 0.000001593 34 1 0.000005281 -0.000009219 0.000003955 35 1 0.000001217 0.000000829 -0.000008780 36 1 0.000001481 0.000001062 -0.000001244 37 1 0.000001347 0.000000884 -0.000001676 38 1 0.000010940 -0.000005578 0.000005535 39 1 -0.000003041 0.000002724 -0.000003908 40 1 0.000000712 -0.000000231 0.000000053 41 1 0.000000634 0.000002840 0.000000052 42 1 0.000008704 -0.000016155 -0.000004324 43 1 -0.000002359 -0.000003313 -0.000000500 44 1 0.000000108 0.000001272 0.000006508 45 1 0.000000669 0.000000195 -0.000011485 46 1 -0.000001366 0.000002312 -0.000001540 47 1 -0.000005477 -0.000001387 -0.000003623 48 1 -0.000000464 -0.000001392 0.000006045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043601 RMS 0.000012723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028044 RMS 0.000006890 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.19D-07 DEPred=-1.34D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 2.37D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00234 0.00344 0.00516 0.00677 0.00750 Eigenvalues --- 0.00977 0.01059 0.01255 0.01517 0.01599 Eigenvalues --- 0.01654 0.01743 0.01793 0.01822 0.02019 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02179 Eigenvalues --- 0.02189 0.02193 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02251 0.02277 0.02281 Eigenvalues --- 0.02291 0.02422 0.02476 0.02501 0.02541 Eigenvalues --- 0.02791 0.03331 0.03829 0.04881 0.05048 Eigenvalues --- 0.05420 0.05619 0.05685 0.05829 0.06169 Eigenvalues --- 0.07202 0.07772 0.08255 0.09271 0.12716 Eigenvalues --- 0.14776 0.15928 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16028 0.16088 0.16296 0.16928 Eigenvalues --- 0.17538 0.19011 0.20293 0.21979 0.22329 Eigenvalues --- 0.22639 0.23084 0.23344 0.23619 0.23981 Eigenvalues --- 0.24180 0.24563 0.24905 0.24956 0.24995 Eigenvalues --- 0.25022 0.25232 0.25714 0.25878 0.26608 Eigenvalues --- 0.27344 0.28363 0.29043 0.29534 0.30273 Eigenvalues --- 0.31181 0.32368 0.32891 0.33563 0.34502 Eigenvalues --- 0.34538 0.34549 0.34654 0.34857 0.35201 Eigenvalues --- 0.35356 0.35412 0.35490 0.35501 0.35599 Eigenvalues --- 0.35663 0.35752 0.35843 0.35948 0.36048 Eigenvalues --- 0.36204 0.39687 0.40189 0.41966 0.42543 Eigenvalues --- 0.43100 0.43328 0.45004 0.45811 0.46570 Eigenvalues --- 0.46728 0.47102 0.47613 0.47650 0.47743 Eigenvalues --- 0.48185 0.48326 0.49552 0.49626 0.52078 Eigenvalues --- 0.53037 0.53469 0.54916 0.56288 0.60393 Eigenvalues --- 0.62222 0.65363 1.28167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.02052337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55264 -0.27628 -0.16725 -0.14726 0.03000 RFO-DIIS coefs: 0.00919 0.00315 -0.00265 -0.00217 0.00063 Iteration 1 RMS(Cart)= 0.00080644 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29925 0.00003 -0.00001 0.00009 0.00008 3.29933 R2 3.24324 -0.00002 0.00000 -0.00004 -0.00004 3.24320 R3 2.55686 0.00000 -0.00002 0.00002 0.00000 2.55686 R4 2.53280 -0.00000 -0.00001 -0.00001 -0.00002 2.53278 R5 2.65666 -0.00001 -0.00000 -0.00002 -0.00002 2.65664 R6 1.83757 -0.00001 0.00001 -0.00002 -0.00001 1.83756 R7 2.55730 -0.00002 -0.00004 -0.00002 -0.00006 2.55725 R8 2.73848 -0.00000 0.00001 -0.00001 -0.00000 2.73847 R9 2.53426 0.00000 0.00001 -0.00001 0.00001 2.53427 R10 2.45031 0.00001 0.00002 -0.00000 0.00002 2.45033 R11 2.60586 0.00002 -0.00001 0.00003 0.00002 2.60588 R12 2.49825 0.00000 0.00001 -0.00000 0.00001 2.49826 R13 2.49957 0.00002 -0.00001 0.00004 0.00003 2.49960 R14 2.56076 0.00002 -0.00001 0.00004 0.00003 2.56079 R15 2.19166 0.00003 0.00001 0.00002 0.00002 2.19169 R16 2.94528 0.00000 -0.00003 0.00004 0.00001 2.94529 R17 2.92707 -0.00000 0.00002 -0.00002 -0.00000 2.92707 R18 2.90268 -0.00002 0.00004 -0.00007 -0.00003 2.90265 R19 2.89533 -0.00002 0.00002 -0.00006 -0.00004 2.89529 R20 2.84839 -0.00001 -0.00000 -0.00001 -0.00001 2.84837 R21 2.06664 -0.00000 -0.00002 0.00001 -0.00001 2.06663 R22 2.06306 -0.00000 0.00000 -0.00001 -0.00001 2.06304 R23 2.05805 0.00000 -0.00001 0.00001 0.00001 2.05805 R24 2.63367 -0.00002 0.00002 -0.00006 -0.00004 2.63364 R25 2.63575 0.00001 0.00001 0.00003 0.00003 2.63578 R26 2.06065 0.00001 0.00001 0.00001 0.00002 2.06066 R27 2.06470 -0.00000 -0.00001 -0.00000 -0.00001 2.06469 R28 2.06455 0.00000 -0.00001 0.00000 -0.00000 2.06455 R29 2.61492 0.00000 -0.00002 0.00001 -0.00001 2.61491 R30 2.62782 -0.00001 0.00000 -0.00002 -0.00002 2.62780 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58416 -0.00000 0.00000 -0.00001 -0.00001 2.58415 R33 2.78875 -0.00001 0.00001 -0.00003 -0.00002 2.78873 R34 2.61931 -0.00000 0.00002 -0.00001 0.00001 2.61932 R35 2.04547 -0.00000 0.00001 -0.00000 0.00000 2.04547 R36 2.61729 0.00002 -0.00000 0.00003 0.00003 2.61732 R37 2.04675 0.00000 0.00001 -0.00000 0.00001 2.04676 R38 2.04158 -0.00000 -0.00001 -0.00000 -0.00002 2.04156 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64607 0.00001 0.00001 0.00000 0.00002 2.64609 R41 2.64572 -0.00001 0.00003 -0.00003 0.00000 2.64572 R42 2.04153 -0.00000 -0.00001 0.00000 -0.00001 2.04152 R43 2.61823 0.00002 -0.00001 0.00004 0.00003 2.61827 R44 2.04924 -0.00001 -0.00001 -0.00002 -0.00003 2.04921 R45 2.61913 0.00000 -0.00002 0.00001 -0.00001 2.61912 R46 2.04759 0.00000 -0.00001 0.00001 -0.00000 2.04759 R47 2.64504 -0.00001 0.00003 -0.00002 0.00000 2.64504 R48 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04848 R49 2.64396 0.00001 0.00002 0.00001 0.00003 2.64399 R50 2.04865 -0.00001 0.00001 -0.00002 -0.00001 2.04864 R51 2.71271 -0.00001 -0.00002 -0.00001 -0.00003 2.71268 A1 1.56124 -0.00001 -0.00000 -0.00002 -0.00003 1.56122 A2 1.87579 0.00001 -0.00012 0.00008 -0.00004 1.87575 A3 2.09715 -0.00000 0.00006 -0.00001 0.00004 2.09720 A4 1.91061 -0.00000 0.00001 -0.00003 -0.00002 1.91059 A5 2.26827 0.00000 -0.00001 0.00003 0.00002 2.26829 A6 1.95322 -0.00002 -0.00003 -0.00003 -0.00006 1.95316 A7 1.79160 0.00001 -0.00006 0.00006 0.00000 1.79160 A8 1.79078 -0.00002 -0.00008 -0.00000 -0.00008 1.79069 A9 1.87527 0.00001 -0.00005 0.00014 0.00009 1.87535 A10 1.90153 0.00000 0.00001 0.00007 0.00008 1.90161 A11 1.92973 -0.00001 0.00004 -0.00005 -0.00001 1.92971 A12 1.92493 -0.00000 -0.00005 -0.00001 -0.00006 1.92487 A13 1.90996 -0.00000 -0.00000 -0.00008 -0.00008 1.90989 A14 1.92194 0.00000 0.00006 -0.00007 -0.00002 1.92193 A15 1.94425 0.00001 0.00003 0.00003 0.00006 1.94431 A16 1.95978 0.00000 -0.00003 0.00003 -0.00000 1.95978 A17 1.85643 -0.00001 -0.00003 -0.00009 -0.00012 1.85631 A18 1.92539 -0.00001 -0.00001 -0.00003 -0.00005 1.92534 A19 1.89976 0.00000 0.00003 -0.00001 0.00002 1.89978 A20 1.87472 0.00001 0.00002 0.00007 0.00009 1.87481 A21 1.93265 -0.00002 0.00002 -0.00008 -0.00006 1.93259 A22 1.89730 0.00000 0.00005 -0.00004 0.00001 1.89731 A23 1.87824 0.00001 -0.00005 0.00011 0.00005 1.87830 A24 1.89876 0.00001 0.00002 0.00001 0.00003 1.89879 A25 1.94833 0.00000 -0.00003 0.00000 -0.00003 1.94830 A26 1.90784 -0.00000 -0.00001 -0.00000 -0.00001 1.90783 A27 2.14570 0.00001 0.00000 -0.00000 0.00000 2.14570 A28 2.10619 -0.00000 0.00000 0.00001 0.00001 2.10620 A29 2.03128 -0.00000 -0.00001 -0.00001 -0.00001 2.03127 A30 1.92390 0.00001 0.00002 0.00002 0.00004 1.92395 A31 1.92868 -0.00000 -0.00001 0.00000 -0.00001 1.92868 A32 1.91893 -0.00000 -0.00003 -0.00002 -0.00004 1.91889 A33 1.90072 -0.00000 0.00000 -0.00000 -0.00000 1.90072 A34 1.89828 -0.00000 0.00001 -0.00000 0.00001 1.89829 A35 1.89272 0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98569 0.00001 0.00002 0.00001 0.00003 1.98572 A37 2.11394 -0.00001 0.00000 -0.00003 -0.00003 2.11391 A38 2.18353 0.00000 -0.00002 0.00002 -0.00000 2.18352 A39 2.08232 -0.00001 0.00001 -0.00006 -0.00004 2.08228 A40 2.04209 0.00000 -0.00001 0.00002 0.00001 2.04209 A41 2.15876 0.00001 -0.00001 0.00004 0.00003 2.15879 A42 2.13249 -0.00000 0.00001 -0.00001 0.00000 2.13249 A43 2.05858 0.00001 -0.00001 0.00003 0.00002 2.05860 A44 2.09209 -0.00000 -0.00000 -0.00002 -0.00002 2.09207 A45 2.00343 0.00001 0.00002 0.00001 0.00004 2.00347 A46 2.07273 -0.00001 0.00003 -0.00003 -0.00000 2.07272 A47 2.20694 0.00000 -0.00005 0.00002 -0.00004 2.20691 A48 2.04685 -0.00000 0.00001 -0.00002 -0.00001 2.04684 A49 2.11207 0.00000 0.00001 0.00001 0.00002 2.11209 A50 2.12426 0.00000 -0.00002 0.00001 -0.00001 2.12426 A51 2.06685 0.00000 -0.00001 0.00002 0.00001 2.06685 A52 2.12046 -0.00000 0.00000 -0.00001 -0.00001 2.12046 A53 2.09588 0.00000 0.00001 -0.00001 0.00000 2.09588 A54 1.92820 0.00001 0.00004 0.00002 0.00006 1.92825 A55 2.14134 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-0.00014 1.05814 D62 -1.03043 -0.00000 0.00013 -0.00025 -0.00011 -1.03054 D63 1.93031 -0.00000 0.00020 -0.00004 0.00016 1.93046 D64 -1.21948 -0.00001 0.00023 -0.00026 -0.00003 -1.21951 D65 -2.17290 0.00000 0.00020 -0.00001 0.00020 -2.17270 D66 0.96050 0.00000 0.00023 -0.00022 0.00001 0.96051 D67 -0.10467 0.00000 0.00025 0.00000 0.00025 -0.10442 D68 3.02873 -0.00000 0.00028 -0.00021 0.00006 3.02879 D69 -0.00305 0.00000 -0.00001 0.00005 0.00004 -0.00301 D70 3.13207 0.00000 -0.00001 0.00015 0.00015 3.13221 D71 -3.13979 -0.00000 -0.00001 -0.00011 -0.00012 -3.13991 D72 -0.00467 0.00000 -0.00001 -0.00001 -0.00002 -0.00469 D73 -3.13415 -0.00000 0.00001 -0.00010 -0.00009 -3.13424 D74 0.01515 -0.00000 -0.00000 -0.00011 -0.00011 0.01504 D75 0.00270 0.00000 0.00002 0.00005 0.00007 0.00277 D76 -3.13118 0.00000 0.00000 0.00005 0.00005 -3.13113 D77 3.13830 0.00000 -0.00000 0.00008 0.00008 3.13837 D78 -0.00165 0.00000 0.00000 0.00007 0.00008 -0.00157 D79 0.00304 -0.00000 -0.00000 -0.00002 -0.00003 0.00302 D80 -3.13690 -0.00000 -0.00000 -0.00003 -0.00003 -3.13693 D81 0.00070 -0.00000 -0.00001 -0.00007 -0.00008 0.00062 D82 -3.14096 0.00000 0.00001 -0.00001 0.00001 -3.14096 D83 3.13443 -0.00000 0.00001 -0.00006 -0.00006 3.13438 D84 -0.00723 0.00000 0.00003 0.00000 0.00003 -0.00720 D85 0.00345 0.00000 0.00006 -0.00001 0.00005 0.00350 D86 -3.12335 0.00000 0.00013 -0.00004 0.00009 -3.12326 D87 3.13073 0.00000 -0.00008 0.00003 -0.00005 3.13068 D88 0.00393 -0.00000 -0.00001 -0.00000 -0.00002 0.00392 D89 -2.93241 0.00001 0.00089 0.00049 0.00139 -2.93102 D90 0.21099 0.00001 0.00085 0.00040 0.00125 0.21224 D91 0.22401 0.00001 0.00104 0.00046 0.00149 0.22550 D92 -2.91578 0.00001 0.00100 0.00036 0.00136 -2.91442 D93 -3.14146 -0.00000 -0.00003 -0.00001 -0.00004 -3.14150 D94 0.00071 0.00000 0.00001 0.00001 0.00002 0.00073 D95 -0.00153 -0.00000 -0.00003 -0.00001 -0.00004 -0.00157 D96 3.14064 0.00000 0.00001 0.00001 0.00002 3.14066 D97 3.13968 0.00000 0.00004 0.00006 0.00009 3.13977 D98 -0.00249 0.00000 -0.00001 0.00004 0.00003 -0.00247 D99 -0.00185 0.00000 0.00002 -0.00000 0.00001 -0.00184 D100 3.13917 -0.00000 -0.00003 -0.00002 -0.00005 3.13911 D101 -3.13026 -0.00000 0.00002 -0.00005 -0.00003 -3.13029 D102 0.02485 -0.00000 0.00006 -0.00003 0.00004 0.02488 D103 0.00953 0.00000 0.00006 0.00004 0.00010 0.00963 D104 -3.11854 0.00000 0.00011 0.00006 0.00017 -3.11838 D105 3.13224 0.00000 -0.00001 0.00006 0.00005 3.13229 D106 -0.00735 0.00000 -0.00001 0.00006 0.00005 -0.00730 D107 -0.00759 -0.00000 -0.00005 -0.00003 -0.00008 -0.00767 D108 3.13601 -0.00000 -0.00005 -0.00003 -0.00008 3.13592 D109 -0.00500 -0.00000 -0.00003 -0.00004 -0.00007 -0.00508 D110 -3.13997 0.00000 0.00000 0.00002 0.00002 -3.13995 D111 3.12328 -0.00000 -0.00008 -0.00006 -0.00014 3.12314 D112 -0.01168 -0.00000 -0.00004 -0.00001 -0.00005 -0.01173 D113 0.00117 0.00000 0.00001 0.00002 0.00003 0.00120 D114 -3.13859 -0.00000 0.00001 -0.00003 -0.00002 -3.13861 D115 3.14073 0.00000 0.00001 0.00002 0.00003 3.14076 D116 0.00097 -0.00000 0.00001 -0.00003 -0.00001 0.00095 D117 -0.00157 0.00000 -0.00001 0.00003 0.00002 -0.00155 D118 -3.14026 0.00000 0.00000 0.00008 0.00008 -3.14018 D119 3.13342 -0.00000 -0.00005 -0.00002 -0.00007 3.13335 D120 -0.00527 0.00000 -0.00004 0.00002 -0.00001 -0.00529 D121 0.00347 -0.00000 0.00002 -0.00002 0.00000 0.00347 D122 -3.14102 -0.00000 0.00001 -0.00007 -0.00006 -3.14108 D123 -3.13995 0.00000 0.00002 0.00003 0.00005 -3.13990 D124 -0.00126 -0.00000 0.00001 -0.00002 -0.00001 -0.00127 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004780 0.000006 NO RMS Displacement 0.000806 0.000004 NO Predicted change in Energy=-5.060048D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757872 -1.711053 2.594871 2 9 0 -3.549767 -0.977906 1.772131 3 9 0 -6.993058 -0.951734 -1.392282 4 8 0 -0.814723 0.230617 -1.271317 5 7 0 -2.110337 2.017274 0.699762 6 7 0 1.553297 -1.056563 0.250991 7 7 0 -1.843798 2.724422 -0.422802 8 7 0 -3.650272 3.570685 0.629320 9 7 0 8.624664 1.003771 -1.667072 10 6 0 -1.512207 -0.224847 -0.138872 11 6 0 -0.879929 -1.585342 0.283572 12 6 0 -1.358397 0.815100 0.998696 13 6 0 -2.998202 -0.432249 -0.467730 14 6 0 -0.816893 -2.562418 -0.894881 15 6 0 0.486884 -1.414921 0.895710 16 6 0 -3.943133 -0.793986 0.490674 17 6 0 -3.470450 -0.256613 -1.768343 18 6 0 2.655327 -0.988153 1.077076 19 6 0 -5.286859 -0.974400 0.213887 20 6 0 -4.810194 -0.427680 -2.099272 21 6 0 -3.193683 2.528007 1.303088 22 6 0 2.412497 -1.306801 2.384547 23 6 0 -5.696697 -0.783574 -1.096401 24 6 0 3.949712 -0.574849 0.501280 25 6 0 -2.794040 3.643531 -0.418479 26 6 0 5.147898 -0.720978 1.210996 27 6 0 3.984418 -0.021200 -0.784188 28 6 0 6.352020 -0.314780 0.658927 29 6 0 5.183480 0.386467 -1.347215 30 6 0 6.373059 0.242459 -0.624893 31 6 0 7.618340 0.663205 -1.201839 32 1 0 -1.534009 -2.002906 1.054165 33 1 0 -0.303010 1.077151 1.095298 34 1 0 -1.721565 0.426952 1.949240 35 1 0 -0.154418 -2.176069 -1.670096 36 1 0 -1.811520 -2.712103 -1.321558 37 1 0 -0.436476 -3.529337 -0.557345 38 1 0 -1.005797 1.178928 -1.370038 39 1 0 -2.755864 0.015057 -2.535469 40 1 0 -5.984558 -1.251691 0.993601 41 1 0 -5.164718 -0.288943 -3.113258 42 1 0 -3.601207 2.117531 2.215551 43 1 0 3.096822 -1.313952 3.219826 44 1 0 -2.864050 4.390574 -1.195739 45 1 0 5.149302 -1.166823 2.199496 46 1 0 3.057388 0.086570 -1.334689 47 1 0 7.275751 -0.432527 1.213844 48 1 0 5.202697 0.816916 -2.342000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446365 0.000000 3 F 8.749336 4.676585 0.000000 4 O 4.603319 4.266564 6.291614 0.000000 5 N 5.071340 3.491853 6.085443 2.959039 0.000000 6 N 2.560241 5.325535 8.703535 3.095444 4.803341 7 N 5.962254 4.629826 6.400695 2.828080 1.353238 8 N 7.154851 4.691034 5.976067 4.775858 2.188481 9 N 9.349912 12.805153 15.742070 9.479263 11.039446 10 C 3.851677 2.893213 5.669139 1.405832 2.467423 11 C 2.835542 3.116540 6.370266 2.391577 3.829616 12 C 3.661669 2.935162 6.370862 2.406275 1.449137 13 C 5.012281 2.370431 4.133223 2.419240 2.855084 14 C 3.922126 4.134275 6.402088 2.818289 5.018911 15 C 1.745932 4.153751 7.835750 3.016286 4.308586 16 C 5.231454 1.353031 3.587820 3.733815 3.362446 17 C 6.247539 3.614071 3.610177 2.745417 3.621051 18 C 2.535078 6.243909 9.959437 4.363668 5.646815 19 C 6.538388 2.333586 2.343375 4.863938 4.390498 20 C 7.394957 4.108428 2.353585 4.133116 4.593649 21 C 5.937435 3.555028 5.814540 4.191064 1.341078 22 C 1.716228 6.002651 10.141744 5.113115 5.860376 23 C 7.493142 3.588252 1.340289 4.989274 4.892129 24 C 3.982703 7.617066 11.111788 5.146913 6.594141 25 C 7.097037 5.169872 6.300516 4.036460 2.088689 26 C 4.708257 8.719534 12.419063 6.528419 7.774405 27 C 4.968324 8.013364 11.033615 4.830369 6.595721 28 C 6.082101 9.986208 13.516815 7.442144 8.777907 29 C 6.286942 9.373443 12.249934 6.000708 7.749156 30 C 6.761169 10.280928 13.441282 7.216801 8.767707 31 C 8.192566 11.673233 14.701607 8.444437 10.004837 32 H 2.776990 2.372631 6.073819 3.303613 4.076714 33 H 3.338903 3.901640 7.420321 2.565022 2.075262 34 H 3.336993 2.312426 6.391806 3.351552 2.059481 35 H 4.386166 4.981256 6.952925 2.527284 5.198651 36 H 4.789812 3.949665 5.472863 3.107367 5.151896 37 H 3.830025 4.650682 7.094359 3.845788 5.928493 38 H 5.213734 4.582242 6.355117 0.972393 2.491366 39 H 6.453386 4.491289 4.493926 2.326494 3.859054 40 H 6.945175 2.570851 2.607582 5.835605 5.077604 41 H 8.347587 5.191315 2.596897 4.752383 5.402499 42 H 5.814079 3.127458 5.825934 4.845945 2.128464 43 H 2.453354 6.810719 11.099929 6.152742 6.675500 44 H 8.044682 6.172442 6.754820 4.637963 3.129467 45 H 4.442652 8.711609 12.664282 7.040524 8.067840 46 H 4.894963 7.378343 10.104101 3.875308 5.879796 47 H 6.784144 10.853616 14.514144 8.489497 9.714138 48 H 7.107727 9.836315 12.359875 6.139988 8.010846 6 7 8 9 10 6 N 0.000000 7 N 5.127387 0.000000 8 N 6.973643 2.255321 0.000000 9 N 7.611056 10.681645 12.748981 0.000000 10 C 3.200165 2.981402 4.423518 10.324779 0.000000 11 C 2.490233 4.472368 5.863357 10.042202 1.558583 12 C 3.541207 2.429358 3.603107 10.334574 1.548938 13 C 4.649997 3.361434 4.201452 11.772493 1.536016 14 C 3.032890 5.406299 6.925762 10.122104 2.553282 15 C 1.296657 4.929981 6.484080 8.867998 2.546173 16 C 5.507916 4.197719 4.376682 12.877785 2.574811 17 C 5.473177 3.652813 4.519882 12.161029 2.547725 18 C 1.378973 6.022871 7.793849 6.865209 4.407891 19 C 6.840750 5.093263 4.848587 14.176800 3.864488 20 C 6.812727 4.641745 4.977706 13.517813 3.842008 21 C 6.040685 2.199879 1.322730 12.280818 3.533387 22 C 2.313635 6.499847 7.976708 7.768229 4.789735 23 C 7.379187 5.254009 5.111315 14.443741 4.328857 24 C 2.457132 6.730815 8.658037 5.389710 5.510431 25 C 6.437267 1.322021 1.355110 11.786183 4.084804 26 C 3.735690 7.963912 9.806351 4.831764 6.813610 27 C 2.837943 6.452685 8.555007 4.833419 5.538122 28 C 4.872822 8.807855 10.730497 3.509097 7.905102 29 C 4.220761 7.463458 9.595890 3.510715 6.831253 30 C 5.068011 8.585902 10.635662 2.595277 7.914038 31 C 6.469395 9.715326 11.780841 1.159791 9.235011 32 H 3.327479 4.962361 5.976954 10.938185 2.141332 33 H 2.951520 2.718852 4.199882 9.345558 2.163454 34 H 3.976128 3.304526 3.917289 10.975195 2.197473 35 H 2.803598 5.331469 7.108692 9.337221 2.827632 36 H 4.066414 5.510409 6.830839 11.083368 2.770338 37 H 3.275243 6.411565 7.883336 10.192391 3.500282 38 H 3.764853 1.997011 4.087932 9.636633 1.934633 39 H 5.242290 3.554699 4.843382 11.456356 2.710704 40 H 7.576860 5.912831 5.370001 15.019843 4.726397 41 H 7.552426 5.229477 5.585443 13.925144 4.710830 42 H 6.364219 3.227648 2.151789 12.875836 3.923514 43 H 3.355995 7.347580 8.723169 7.733735 5.806044 44 H 7.160816 2.101050 2.149698 11.986791 4.924080 45 H 4.091464 8.421501 10.116419 5.633825 7.122568 46 H 2.466460 5.640161 7.809551 5.652106 4.733726 47 H 5.836351 9.788315 11.650981 3.490300 8.893884 48 H 4.853003 7.548177 9.735864 3.492894 7.143457 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526096 2.528882 0.000000 14 C 1.532124 3.909794 3.078667 0.000000 15 C 1.507294 2.896318 3.869165 2.494554 0.000000 16 C 3.170545 3.086763 1.393660 3.849739 4.491622 17 C 3.561836 3.642230 1.394797 3.622298 4.909109 18 C 3.672100 4.400891 5.887092 4.292229 2.217469 19 C 4.449622 4.387602 2.448771 4.871526 5.830528 20 C 4.739737 4.801750 2.438291 4.685522 6.164706 21 C 4.828303 2.528830 3.455015 6.032631 5.409179 22 C 3.915578 4.543422 6.178672 4.770763 2.436454 23 C 5.074289 5.076026 2.792943 5.197825 6.527158 24 C 4.939021 5.509573 7.016611 5.349786 3.585034 25 C 5.612291 3.474115 4.081187 6.530687 6.170858 26 C 6.159703 6.688534 8.322285 6.588197 4.722924 27 C 5.220012 5.694185 7.001864 5.433473 4.122773 28 C 7.352300 7.800167 9.418589 7.671995 5.972118 29 C 6.581218 6.962986 8.269445 6.701119 5.507606 30 C 7.534720 7.920818 9.396833 7.722411 6.301285 31 C 8.915324 9.243767 10.698126 9.036151 7.718548 32 H 1.093615 2.824017 2.631917 2.150835 2.110651 33 H 2.842641 1.091716 3.461994 4.179874 2.621868 34 H 2.744473 1.089075 2.865270 4.224192 3.062625 35 H 2.166136 4.185583 3.545941 1.090457 2.752086 36 H 2.171151 4.246182 2.708315 1.092586 3.446973 37 H 2.164003 4.705883 4.020253 1.092511 2.726668 38 H 3.223579 2.422312 2.716565 3.776126 3.753633 39 H 3.745318 3.883723 2.129403 3.618635 4.932874 40 H 5.164562 5.066855 3.424222 5.655894 6.474241 41 H 5.619477 5.710968 3.422447 5.384558 7.019990 42 H 4.984893 2.864832 3.750332 6.271293 5.561716 43 H 4.950736 5.414356 7.178077 5.814348 3.496210 44 H 6.468127 4.457191 4.879305 7.254341 7.021872 45 H 6.340154 6.907972 8.604389 6.864279 4.847633 46 H 4.573459 5.047236 6.139297 4.713876 3.719764 47 H 8.289120 8.726476 10.410659 8.629834 6.866951 48 H 7.047185 7.362622 8.504589 7.053333 6.140256 16 17 18 19 20 16 C 0.000000 17 C 2.369674 0.000000 18 C 6.627311 6.793873 0.000000 19 C 1.383748 2.782767 7.988968 0.000000 20 C 2.755684 1.390572 8.132485 2.424215 0.000000 21 C 3.501047 4.155045 6.828279 4.223103 4.788031 22 C 6.651599 7.277256 1.367473 8.006394 8.546622 23 C 2.365144 2.384401 8.632622 1.386087 1.385026 24 C 7.895894 7.766033 1.475735 9.249674 9.138954 25 C 4.673172 4.182198 7.306489 5.285766 4.844037 26 C 9.119816 9.130609 2.510424 10.485352 10.497976 27 C 8.066508 7.523234 2.483100 9.373437 8.901678 28 C 10.307674 10.118100 3.780717 11.666048 11.498497 29 C 9.384369 8.688004 3.762755 10.673191 10.054946 30 C 10.427968 9.922259 4.269969 11.753212 11.299912 31 C 11.775215 11.141287 5.705431 13.085496 12.508552 32 H 2.753704 3.842641 4.310544 3.980926 4.812368 33 H 4.137296 4.473482 3.607988 5.461181 5.725775 34 H 2.924631 4.164887 4.681921 4.205539 5.163378 35 H 4.575308 3.832758 4.105212 5.597799 4.991723 36 H 3.392216 2.996848 5.355201 4.177940 3.849087 37 H 4.569151 4.624094 4.322984 5.536129 5.579178 38 H 3.997822 2.879920 4.907997 5.047091 4.193614 39 H 3.349881 1.083015 6.583153 3.865737 2.146289 40 H 2.151708 3.865133 8.644307 1.082418 3.409397 41 H 3.838706 2.163420 8.899489 3.399215 1.083099 42 H 3.401330 4.639511 7.077119 4.050693 5.153391 43 H 7.568329 8.314376 2.211886 8.912748 9.570746 44 H 5.557704 4.721434 8.034919 6.053098 5.274411 45 H 9.259128 9.532699 2.740741 10.625118 10.872778 46 H 7.287979 6.551222 2.670822 8.552790 7.921356 47 H 11.247978 11.153709 4.655722 12.613989 12.531833 48 H 9.709030 8.758140 4.630059 10.944046 10.092864 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794705 8.840238 0.000000 24 C 7.829349 2.538794 9.780049 0.000000 25 C 2.089953 7.711729 5.337064 8.007426 0.000000 26 C 8.952450 3.033616 11.087527 1.400250 9.207524 27 C 7.898121 3.763587 9.716105 1.400057 7.714369 28 C 9.980824 4.413809 12.184931 2.421482 10.023943 29 C 9.043626 4.946873 10.945783 2.421414 8.666708 30 C 10.023143 5.209893 12.122462 2.794435 9.779856 31 C 11.253977 6.621472 13.393824 4.229921 10.858805 32 H 4.831734 4.222486 4.841454 5.693525 5.969807 33 H 3.241011 3.836583 6.112095 4.600827 3.883691 34 H 2.645576 4.503983 5.151988 5.938315 4.135538 35 H 6.340764 4.876967 5.743259 4.911483 6.511673 36 H 6.021453 5.792444 4.343330 6.409554 6.494226 37 H 6.910487 4.659511 5.958165 5.393360 7.551651 38 H 3.708432 5.653361 5.092233 5.579842 3.190226 39 H 4.608810 7.257122 3.370049 7.384754 4.201062 40 H 4.708597 8.511657 2.161043 9.969464 6.011371 41 H 5.596812 9.416798 2.143682 9.809152 5.324124 42 H 1.080349 6.922373 4.876117 8.197805 3.149335 43 H 7.616101 1.079834 9.810051 2.943498 8.515642 44 H 3.133999 8.551052 5.899624 8.600154 1.080328 45 H 9.168463 2.746623 11.342201 2.161802 9.648315 46 H 7.210713 4.023690 8.800451 2.145810 6.908735 47 H 10.880340 5.078006 13.181232 3.404489 10.985418 48 H 9.312019 5.885205 11.086472 3.404589 8.696981 26 27 28 29 30 26 C 0.000000 27 C 2.413324 0.000000 28 C 1.385528 2.788245 0.000000 29 C 2.787857 1.385980 2.425250 0.000000 30 C 2.408260 2.408422 1.399696 1.399137 0.000000 31 C 3.720326 3.721321 2.454072 2.454845 1.435486 32 H 6.805573 6.144896 8.074370 7.523323 8.389435 33 H 5.740998 4.808418 6.813026 6.045204 6.944470 34 H 7.003733 6.342769 8.209620 7.651661 8.496066 35 H 6.207459 4.749554 7.156989 5.929925 7.039154 36 H 7.668893 6.412693 8.735724 7.650610 8.729382 37 H 6.496087 5.648255 7.608967 6.895022 7.784650 38 H 6.938252 5.165828 7.777232 6.239845 7.475275 39 H 8.777654 6.964173 9.657459 8.036360 9.329483 40 H 11.147220 10.200742 12.376631 11.527709 12.552399 41 H 11.190884 9.444731 12.118800 10.519520 11.815018 42 H 9.252735 8.432930 10.363684 9.636421 10.538975 43 H 2.931540 4.300135 4.260618 5.301266 5.285641 44 H 9.803655 8.156877 10.512664 8.989914 10.141840 45 H 1.084395 3.401732 2.132103 3.872085 3.385385 46 H 3.391589 1.083536 3.871716 2.147175 3.394375 47 H 2.147317 3.872234 1.084009 3.406959 2.156713 48 H 3.871938 2.147887 3.406941 1.084091 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796081 0.000000 33 H 8.258086 3.317198 0.000000 34 H 9.859968 2.596256 1.778841 0.000000 35 H 8.288336 3.058571 4.272344 4.725597 0.000000 36 H 10.016452 2.494801 4.740806 4.534301 1.776175 37 H 9.103452 2.476194 4.895792 4.856610 1.774572 38 H 8.641181 4.034827 2.565570 3.477844 3.474318 39 H 10.479636 4.295414 4.508548 4.620828 3.509619 40 H 13.911349 4.513909 6.141159 4.680192 6.476132 41 H 12.960197 5.786806 6.573763 6.164146 5.545004 42 H 11.818285 4.753958 3.635307 2.542052 6.738962 43 H 6.626039 5.158425 4.667960 5.278446 5.935077 44 H 11.125369 6.907073 4.773526 5.187144 7.119545 45 H 4.584129 6.832091 5.998532 7.057731 6.642422 46 H 4.599178 5.581529 4.263609 5.808481 3.943062 47 H 2.674607 8.950054 7.728571 9.068143 8.158705 48 H 2.675617 8.054101 6.495810 8.155503 6.173176 36 37 38 39 40 36 H 0.000000 37 H 1.772750 0.000000 38 H 3.973872 4.811690 0.000000 39 H 3.130937 4.674962 2.403239 0.000000 40 H 4.990692 6.194702 6.023517 4.948076 0.000000 41 H 4.508417 6.276075 4.742371 2.495763 4.297128 42 H 6.248158 7.042130 4.524774 5.263762 4.304089 43 H 6.831604 5.626646 6.641746 8.315264 9.350477 44 H 7.181342 8.308169 3.714587 4.577306 6.809254 45 H 7.952280 6.662023 7.491954 9.290231 11.199296 46 H 5.615961 5.087842 4.207609 5.936404 9.432321 47 H 9.705835 8.497399 8.823677 10.718721 13.287413 48 H 7.917987 7.339971 6.294534 8.001193 11.855802 41 42 43 44 45 41 H 0.000000 42 H 6.052428 0.000000 43 H 10.460002 7.592578 0.000000 44 H 5.555883 4.164976 9.357929 0.000000 45 H 11.635078 9.346585 2.296822 10.325991 0.000000 46 H 8.420651 7.814467 4.765146 7.321693 4.293898 47 H 13.172308 11.216703 4.718509 11.484075 2.456113 48 H 10.454715 9.998580 6.317374 8.897042 4.956134 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480006 4.301475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833273 0.0628085 0.0597457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7536139350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7114703542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000006 0.000048 -0.000038 Rot= 1.000000 0.000020 0.000004 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1404 442. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193012 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004418 0.000004047 0.000008187 2 9 -0.000002748 -0.000004045 0.000010585 3 9 -0.000005083 0.000002598 -0.000003062 4 8 -0.000021799 0.000003766 0.000005132 5 7 -0.000015232 0.000005185 0.000002803 6 7 -0.000012043 -0.000000249 -0.000002120 7 7 0.000001700 0.000011031 0.000015286 8 7 0.000000625 -0.000002929 0.000004092 9 7 0.000001222 -0.000006983 -0.000003428 10 6 0.000003873 -0.000001699 -0.000003578 11 6 0.000007477 -0.000006564 -0.000002050 12 6 -0.000003138 -0.000004929 -0.000005055 13 6 0.000001713 -0.000002194 0.000016698 14 6 -0.000001066 0.000010026 0.000007550 15 6 -0.000001537 -0.000005976 -0.000020882 16 6 0.000010129 0.000002895 -0.000024748 17 6 -0.000002585 0.000004042 -0.000002915 18 6 0.000017716 0.000000431 0.000011231 19 6 -0.000017975 -0.000000680 -0.000008988 20 6 0.000007191 0.000003187 -0.000002358 21 6 0.000005784 -0.000004426 0.000017408 22 6 -0.000004798 -0.000002725 -0.000010507 23 6 0.000005344 -0.000004532 0.000017813 24 6 -0.000002155 -0.000002680 -0.000004196 25 6 0.000010345 -0.000002225 -0.000021094 26 6 -0.000012424 -0.000003208 -0.000004764 27 6 -0.000000184 -0.000002029 0.000019671 28 6 0.000008795 0.000006584 -0.000017238 29 6 0.000003510 0.000004186 -0.000007501 30 6 -0.000003046 -0.000013247 0.000009889 31 6 0.000003630 0.000019867 0.000002578 32 1 -0.000001629 -0.000002792 -0.000002351 33 1 0.000000064 0.000003075 -0.000000270 34 1 0.000005506 -0.000000650 -0.000000725 35 1 -0.000000925 0.000000934 -0.000003186 36 1 -0.000001923 -0.000000853 -0.000004551 37 1 0.000002706 -0.000001264 -0.000005171 38 1 0.000010113 -0.000001777 0.000004255 39 1 -0.000001266 0.000003479 -0.000000523 40 1 0.000002816 -0.000000344 -0.000000681 41 1 0.000000238 0.000003118 0.000002337 42 1 0.000002427 -0.000008177 0.000004692 43 1 0.000000610 -0.000002839 -0.000002152 44 1 -0.000001502 0.000003142 0.000004714 45 1 -0.000000981 -0.000003486 0.000000118 46 1 -0.000003609 0.000002001 -0.000001902 47 1 -0.000001617 -0.000000935 -0.000002610 48 1 0.000001314 0.000000841 0.000003571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024748 RMS 0.000007528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022494 RMS 0.000004397 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= -4.44D-08 DEPred=-5.06D-08 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.50D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00338 0.00520 0.00677 0.00751 Eigenvalues --- 0.00969 0.00986 0.01265 0.01508 0.01642 Eigenvalues --- 0.01700 0.01764 0.01797 0.01893 0.02029 Eigenvalues --- 0.02091 0.02108 0.02155 0.02159 0.02179 Eigenvalues --- 0.02189 0.02194 0.02205 0.02214 0.02218 Eigenvalues --- 0.02218 0.02245 0.02252 0.02278 0.02288 Eigenvalues --- 0.02300 0.02422 0.02501 0.02518 0.02541 Eigenvalues --- 0.02791 0.03797 0.03946 0.04875 0.05056 Eigenvalues --- 0.05460 0.05622 0.05689 0.05832 0.06436 Eigenvalues --- 0.07193 0.07806 0.08219 0.09286 0.12637 Eigenvalues --- 0.14789 0.15654 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16042 0.16093 0.16283 0.16956 Eigenvalues --- 0.17641 0.18916 0.20263 0.21959 0.22343 Eigenvalues --- 0.22708 0.23182 0.23533 0.23808 0.23940 Eigenvalues --- 0.24241 0.24539 0.24842 0.24921 0.24984 Eigenvalues --- 0.25016 0.25230 0.25700 0.25878 0.26967 Eigenvalues --- 0.27369 0.28588 0.29025 0.29606 0.30215 Eigenvalues --- 0.31465 0.32635 0.33036 0.33656 0.34500 Eigenvalues --- 0.34547 0.34586 0.34664 0.34862 0.35175 Eigenvalues --- 0.35362 0.35491 0.35492 0.35575 0.35598 Eigenvalues --- 0.35666 0.35763 0.35904 0.36050 0.36107 Eigenvalues --- 0.36405 0.39609 0.40419 0.41974 0.42547 Eigenvalues --- 0.43080 0.43482 0.45007 0.45698 0.46620 Eigenvalues --- 0.46718 0.46934 0.47622 0.47673 0.47742 Eigenvalues --- 0.48228 0.48683 0.49626 0.50262 0.52177 Eigenvalues --- 0.53043 0.53408 0.54933 0.56682 0.61422 Eigenvalues --- 0.62375 0.65777 1.28232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.99878923D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21734 0.24713 -0.41093 -0.16642 0.11288 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038655 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29933 0.00001 0.00004 0.00001 0.00006 3.29939 R2 3.24320 -0.00000 -0.00003 0.00001 -0.00002 3.24318 R3 2.55686 0.00001 -0.00000 0.00002 0.00002 2.55688 R4 2.53278 0.00001 -0.00001 -0.00000 -0.00001 2.53277 R5 2.65664 -0.00001 -0.00001 -0.00002 -0.00003 2.65661 R6 1.83756 -0.00001 -0.00000 -0.00001 -0.00001 1.83755 R7 2.55725 0.00000 -0.00004 0.00002 -0.00002 2.55723 R8 2.73847 0.00000 0.00002 -0.00002 -0.00001 2.73847 R9 2.53427 -0.00001 0.00001 -0.00001 -0.00000 2.53427 R10 2.45033 -0.00000 0.00001 -0.00001 -0.00000 2.45033 R11 2.60588 0.00001 0.00001 0.00002 0.00003 2.60591 R12 2.49826 -0.00001 0.00001 -0.00002 -0.00001 2.49825 R13 2.49960 0.00001 0.00001 0.00000 0.00001 2.49961 R14 2.56079 0.00001 0.00001 0.00002 0.00003 2.56082 R15 2.19169 0.00000 0.00001 -0.00001 0.00001 2.19170 R16 2.94529 0.00000 -0.00003 0.00005 0.00002 2.94532 R17 2.92707 0.00000 0.00002 -0.00002 0.00000 2.92707 R18 2.90265 0.00000 -0.00001 0.00001 -0.00000 2.90265 R19 2.89529 -0.00001 -0.00002 -0.00000 -0.00002 2.89527 R20 2.84837 -0.00000 -0.00001 0.00000 -0.00001 2.84836 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00001 2.06663 R22 2.06304 0.00000 -0.00001 0.00000 -0.00000 2.06304 R23 2.05805 -0.00000 0.00001 -0.00001 -0.00000 2.05805 R24 2.63364 -0.00000 -0.00003 0.00001 -0.00002 2.63362 R25 2.63578 0.00000 0.00002 0.00000 0.00002 2.63581 R26 2.06066 0.00000 0.00001 -0.00001 0.00001 2.06067 R27 2.06469 0.00000 -0.00001 0.00001 -0.00000 2.06469 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61491 0.00001 -0.00000 0.00001 0.00001 2.61491 R30 2.62780 -0.00000 -0.00001 -0.00001 -0.00002 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58415 -0.00001 0.00000 -0.00001 -0.00001 2.58414 R33 2.78873 -0.00001 -0.00001 -0.00000 -0.00002 2.78872 R34 2.61932 -0.00001 0.00001 -0.00002 -0.00001 2.61932 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61732 0.00000 0.00002 0.00000 0.00002 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 0.00000 -0.00001 0.00001 -0.00000 2.04156 R39 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64609 -0.00001 0.00001 -0.00002 -0.00000 2.64609 R41 2.64572 -0.00001 0.00000 -0.00001 -0.00001 2.64572 R42 2.04152 0.00000 -0.00001 0.00001 0.00000 2.04152 R43 2.61827 0.00001 0.00002 0.00001 0.00002 2.61829 R44 2.04921 0.00000 -0.00002 0.00001 -0.00001 2.04920 R45 2.61912 0.00001 -0.00000 0.00001 0.00000 2.61913 R46 2.04759 0.00000 -0.00000 0.00001 0.00000 2.04759 R47 2.64504 -0.00001 0.00000 -0.00001 -0.00001 2.64503 R48 2.04848 -0.00000 -0.00001 -0.00000 -0.00001 2.04847 R49 2.64399 -0.00000 0.00002 -0.00001 0.00001 2.64400 R50 2.04864 -0.00000 -0.00001 -0.00000 -0.00001 2.04863 R51 2.71268 0.00001 -0.00002 0.00002 -0.00000 2.71267 A1 1.56122 0.00000 -0.00002 0.00001 -0.00001 1.56121 A2 1.87575 0.00001 -0.00002 0.00004 0.00002 1.87577 A3 2.09720 -0.00001 0.00004 -0.00004 -0.00000 2.09719 A4 1.91059 0.00001 -0.00002 0.00003 0.00001 1.91060 A5 2.26829 0.00000 0.00001 0.00000 0.00002 2.26831 A6 1.95316 0.00000 -0.00004 0.00003 -0.00001 1.95314 A7 1.79160 0.00001 -0.00002 0.00003 0.00001 1.79161 A8 1.79069 0.00001 -0.00009 0.00009 -0.00000 1.79069 A9 1.87535 0.00000 0.00001 0.00000 0.00002 1.87537 A10 1.90161 -0.00000 0.00011 -0.00010 0.00001 1.90162 A11 1.92971 -0.00000 0.00004 -0.00008 -0.00004 1.92968 A12 1.92487 -0.00000 -0.00008 0.00007 -0.00001 1.92486 A13 1.90989 0.00000 -0.00007 0.00007 0.00000 1.90989 A14 1.92193 0.00001 -0.00001 0.00004 0.00003 1.92195 A15 1.94431 0.00000 0.00003 -0.00001 0.00002 1.94433 A16 1.95978 -0.00000 -0.00003 0.00000 -0.00002 1.95975 A17 1.85631 0.00000 -0.00007 0.00004 -0.00003 1.85627 A18 1.92534 0.00000 -0.00002 -0.00000 -0.00002 1.92533 A19 1.89978 -0.00000 0.00003 -0.00001 0.00002 1.89980 A20 1.87481 0.00000 0.00006 -0.00002 0.00004 1.87486 A21 1.93259 0.00000 0.00004 -0.00005 -0.00001 1.93258 A22 1.89731 -0.00001 0.00000 -0.00004 -0.00003 1.89728 A23 1.87830 0.00000 0.00000 0.00004 0.00004 1.87834 A24 1.89879 0.00000 0.00002 -0.00001 0.00001 1.89880 A25 1.94830 -0.00000 -0.00004 0.00004 -0.00000 1.94830 A26 1.90783 -0.00000 -0.00002 0.00001 -0.00001 1.90782 A27 2.14570 0.00002 -0.00003 0.00008 0.00006 2.14576 A28 2.10620 -0.00002 0.00004 -0.00007 -0.00003 2.10617 A29 2.03127 -0.00001 -0.00001 -0.00002 -0.00002 2.03125 A30 1.92395 0.00000 0.00003 -0.00002 0.00001 1.92396 A31 1.92868 0.00000 -0.00001 0.00002 0.00001 1.92869 A32 1.91889 0.00000 -0.00002 0.00002 -0.00001 1.91888 A33 1.90072 -0.00000 -0.00000 -0.00000 -0.00001 1.90071 A34 1.89829 -0.00000 0.00000 -0.00001 -0.00001 1.89828 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00003 -0.00003 0.00000 1.98572 A37 2.11391 -0.00000 -0.00002 0.00001 -0.00001 2.11390 A38 2.18352 0.00001 -0.00000 0.00001 0.00001 2.18354 A39 2.08228 0.00001 -0.00004 0.00003 -0.00000 2.08228 A40 2.04209 -0.00001 0.00002 -0.00004 -0.00002 2.04207 A41 2.15879 0.00000 0.00002 0.00000 0.00003 2.15882 A42 2.13249 0.00000 -0.00000 0.00001 0.00000 2.13250 A43 2.05860 0.00000 0.00002 -0.00002 0.00000 2.05860 A44 2.09207 -0.00000 -0.00002 0.00001 -0.00001 2.09206 A45 2.00347 -0.00000 0.00002 -0.00001 0.00001 2.00348 A46 2.07272 0.00000 -0.00001 0.00001 0.00000 2.07273 A47 2.20691 0.00000 -0.00001 0.00000 -0.00001 2.20690 A48 2.04684 -0.00000 -0.00001 0.00000 -0.00001 2.04683 A49 2.11209 -0.00000 0.00001 -0.00001 0.00000 2.11209 A50 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A51 2.06685 0.00000 0.00000 0.00001 0.00001 2.06686 A52 2.12046 -0.00000 -0.00001 0.00000 -0.00000 2.12045 A53 2.09588 -0.00000 0.00000 -0.00001 -0.00001 2.09587 A54 1.92825 -0.00001 0.00007 -0.00007 -0.00001 1.92825 A55 2.14122 -0.00000 -0.00008 0.00002 -0.00005 2.14117 A56 2.21369 0.00001 0.00001 0.00005 0.00006 2.21375 A57 1.92118 0.00000 0.00002 0.00000 0.00002 1.92120 A58 2.11137 -0.00000 -0.00001 0.00001 0.00000 2.11137 A59 2.25054 -0.00000 -0.00001 -0.00001 -0.00002 2.25052 A60 2.06849 0.00000 0.00001 0.00001 0.00002 2.06851 A61 2.08458 -0.00000 -0.00000 -0.00000 -0.00001 2.08458 A62 2.13011 -0.00000 -0.00001 -0.00001 -0.00001 2.13010 A63 2.12181 0.00000 0.00001 -0.00000 0.00000 2.12181 A64 2.08373 -0.00000 -0.00002 0.00001 -0.00001 2.08372 A65 2.07764 -0.00000 0.00001 -0.00001 0.00001 2.07765 A66 2.00349 -0.00001 0.00006 -0.00008 -0.00001 2.00348 A67 2.12348 0.00001 -0.00004 0.00004 0.00001 2.12349 A68 2.15619 0.00000 -0.00003 0.00003 0.00000 2.15620 A69 2.10727 0.00000 -0.00001 0.00000 -0.00001 2.10726 A70 2.10139 -0.00000 0.00000 -0.00001 -0.00001 2.10138 A71 2.07445 0.00000 0.00001 0.00001 0.00002 2.07447 A72 2.10685 0.00000 0.00001 0.00000 0.00001 2.10686 A73 2.07670 -0.00000 0.00000 -0.00001 -0.00001 2.07670 A74 2.09964 -0.00000 -0.00001 0.00001 -0.00000 2.09963 A75 2.08891 0.00000 -0.00002 0.00001 -0.00001 2.08890 A76 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09990 A77 2.09436 -0.00000 0.00002 -0.00001 0.00001 2.09436 A78 2.08928 -0.00000 -0.00003 0.00001 -0.00002 2.08926 A79 2.10005 0.00000 0.00001 0.00001 0.00002 2.10007 A80 2.09385 -0.00000 0.00002 -0.00001 0.00000 2.09386 A81 2.09638 -0.00000 0.00003 -0.00002 0.00002 2.09640 A82 2.09252 0.00000 -0.00002 0.00001 -0.00001 2.09250 A83 2.09428 0.00000 -0.00002 0.00001 -0.00001 2.09428 A84 3.14102 -0.00000 -0.00026 0.00018 -0.00007 3.14094 A85 3.14062 0.00002 -0.00000 0.00053 0.00052 3.14115 D1 0.00694 -0.00000 -0.00004 -0.00005 -0.00009 0.00685 D2 3.14104 -0.00000 -0.00004 0.00003 -0.00001 3.14103 D3 -0.00559 0.00000 0.00005 0.00003 0.00008 -0.00552 D4 3.12255 0.00000 -0.00002 0.00002 -0.00001 3.12254 D5 -2.83849 0.00001 -0.00006 0.00024 0.00018 -2.83831 D6 -0.75303 0.00000 -0.00009 0.00027 0.00018 -0.75286 D7 1.36143 0.00001 -0.00001 0.00020 0.00019 1.36162 D8 3.03681 -0.00000 0.00010 -0.00003 0.00007 3.03688 D9 0.01071 -0.00001 -0.00017 0.00004 -0.00012 0.01059 D10 -1.02949 -0.00000 -0.00011 0.00004 -0.00008 -1.02957 D11 1.05547 -0.00000 -0.00006 -0.00003 -0.00009 1.05538 D12 3.11993 -0.00000 -0.00009 -0.00001 -0.00009 3.11984 D13 1.96987 0.00000 0.00022 -0.00005 0.00016 1.97003 D14 -2.22836 0.00000 0.00027 -0.00011 0.00015 -2.22821 D15 -0.16389 -0.00000 0.00024 -0.00010 0.00015 -0.16375 D16 -0.01693 0.00000 0.00021 -0.00010 0.00011 -0.01682 D17 3.13037 0.00000 0.00001 -0.00003 -0.00002 3.13035 D18 -3.02816 0.00000 -0.00010 -0.00001 -0.00011 -3.02827 D19 0.11915 -0.00000 -0.00030 0.00006 -0.00024 0.11890 D20 -0.00618 0.00000 0.00001 0.00006 0.00007 -0.00610 D21 -3.13993 0.00000 0.00002 -0.00002 -0.00001 -3.13994 D22 0.00172 -0.00000 0.00003 -0.00004 -0.00001 0.00171 D23 -3.12664 -0.00000 0.00005 -0.00004 0.00001 -3.12662 D24 -0.00135 0.00000 0.00008 0.00002 0.00010 -0.00125 D25 3.13482 0.00000 0.00006 -0.00003 0.00003 3.13485 D26 0.01489 -0.00000 -0.00015 0.00010 -0.00004 0.01484 D27 -3.13271 0.00000 0.00006 0.00003 0.00010 -3.13261 D28 -0.00837 -0.00000 0.00004 -0.00008 -0.00004 -0.00841 D29 3.13876 0.00000 0.00006 -0.00003 0.00003 3.13880 D30 -0.91331 0.00000 0.00009 -0.00006 0.00003 -0.91328 D31 1.25624 0.00000 0.00007 -0.00007 0.00000 1.25624 D32 -2.98099 0.00000 0.00009 -0.00007 0.00002 -2.98097 D33 -2.98384 0.00000 -0.00000 0.00002 0.00002 -2.98382 D34 -0.81430 0.00000 -0.00002 0.00001 -0.00001 -0.81430 D35 1.23166 0.00000 -0.00001 0.00002 0.00001 1.23167 D36 1.18260 -0.00000 0.00011 -0.00011 -0.00001 1.18259 D37 -2.93104 -0.00000 0.00009 -0.00012 -0.00003 -2.93107 D38 -0.88508 -0.00000 0.00010 -0.00012 -0.00001 -0.88510 D39 1.23382 -0.00000 0.00006 -0.00011 -0.00005 1.23376 D40 -0.85026 -0.00000 0.00002 -0.00003 -0.00002 -0.85027 D41 -2.95705 -0.00000 0.00006 -0.00007 -0.00001 -2.95706 D42 -2.99496 -0.00000 0.00009 -0.00013 -0.00004 -2.99499 D43 1.20415 -0.00000 0.00005 -0.00005 0.00000 1.20415 D44 -0.90264 -0.00000 0.00009 -0.00009 0.00001 -0.90263 D45 -0.88539 0.00000 -0.00005 0.00002 -0.00003 -0.88542 D46 -2.96947 0.00000 -0.00009 0.00010 0.00001 -2.96946 D47 1.20693 0.00000 -0.00005 0.00007 0.00002 1.20694 D48 -3.06464 -0.00000 0.00006 -0.00009 -0.00004 -3.06468 D49 0.07207 -0.00000 0.00016 -0.00014 0.00001 0.07208 D50 1.15625 -0.00000 0.00006 -0.00009 -0.00004 1.15621 D51 -1.99023 0.00000 0.00016 -0.00014 0.00001 -1.99021 D52 -0.96227 -0.00000 0.00021 -0.00025 -0.00004 -0.96231 D53 2.17443 -0.00000 0.00031 -0.00030 0.00001 2.17445 D54 1.11861 -0.00000 -0.00005 -0.00010 -0.00015 1.11847 D55 -0.98328 -0.00000 -0.00006 -0.00010 -0.00015 -0.98343 D56 -3.07197 -0.00000 -0.00004 -0.00012 -0.00015 -3.07212 D57 -1.07021 0.00000 -0.00002 -0.00010 -0.00012 -1.07033 D58 3.11108 0.00000 -0.00003 -0.00009 -0.00012 3.11096 D59 1.02240 -0.00000 -0.00001 -0.00011 -0.00012 1.02227 D60 -3.12315 -0.00000 -0.00010 -0.00007 -0.00017 -3.12332 D61 1.05814 -0.00000 -0.00011 -0.00006 -0.00017 1.05797 D62 -1.03054 -0.00000 -0.00009 -0.00008 -0.00017 -1.03072 D63 1.93046 -0.00000 -0.00003 -0.00004 -0.00007 1.93040 D64 -1.21951 0.00000 -0.00003 0.00005 0.00002 -1.21949 D65 -2.17270 -0.00000 -0.00002 -0.00005 -0.00007 -2.17277 D66 0.96051 0.00000 -0.00002 0.00004 0.00002 0.96052 D67 -0.10442 -0.00000 0.00004 -0.00008 -0.00004 -0.10446 D68 3.02879 0.00000 0.00003 0.00002 0.00005 3.02884 D69 -0.00301 0.00000 0.00003 0.00003 0.00006 -0.00295 D70 3.13221 0.00000 0.00008 -0.00001 0.00006 3.13227 D71 -3.13991 0.00000 -0.00007 0.00008 0.00001 -3.13990 D72 -0.00469 0.00000 -0.00002 0.00003 0.00001 -0.00468 D73 -3.13424 -0.00000 -0.00003 -0.00002 -0.00005 -3.13430 D74 0.01504 -0.00000 -0.00005 -0.00000 -0.00006 0.01499 D75 0.00277 -0.00000 0.00006 -0.00006 -0.00000 0.00277 D76 -3.13113 -0.00000 0.00004 -0.00005 -0.00001 -3.13113 D77 3.13837 0.00000 0.00002 -0.00003 -0.00000 3.13837 D78 -0.00157 0.00000 0.00003 -0.00002 0.00000 -0.00157 D79 0.00302 0.00000 -0.00002 0.00002 -0.00000 0.00301 D80 -3.13693 0.00000 -0.00002 0.00002 0.00000 -3.13693 D81 0.00062 0.00000 -0.00006 0.00005 -0.00001 0.00061 D82 -3.14096 -0.00000 -0.00000 0.00001 0.00001 -3.14095 D83 3.13438 0.00000 -0.00004 0.00003 -0.00001 3.13437 D84 -0.00720 -0.00000 0.00002 -0.00001 0.00001 -0.00719 D85 0.00350 -0.00000 -0.00005 0.00000 -0.00005 0.00345 D86 -3.12326 0.00000 0.00002 0.00001 0.00004 -3.12322 D87 3.13068 -0.00000 -0.00008 -0.00000 -0.00008 3.13059 D88 0.00392 0.00000 -0.00000 0.00001 0.00001 0.00392 D89 -2.93102 0.00000 0.00053 0.00013 0.00067 -2.93036 D90 0.21224 0.00000 0.00044 0.00022 0.00065 0.21289 D91 0.22550 0.00000 0.00056 0.00014 0.00070 0.22620 D92 -2.91442 0.00000 0.00046 0.00022 0.00068 -2.91374 D93 -3.14150 0.00000 -0.00004 0.00004 0.00000 -3.14150 D94 0.00073 -0.00000 0.00002 -0.00004 -0.00001 0.00071 D95 -0.00157 0.00000 -0.00004 0.00004 -0.00000 -0.00158 D96 3.14066 -0.00000 0.00002 -0.00004 -0.00002 3.14064 D97 3.13977 -0.00000 0.00008 -0.00007 0.00000 3.13978 D98 -0.00247 0.00000 0.00001 0.00001 0.00002 -0.00245 D99 -0.00184 -0.00000 0.00002 -0.00003 -0.00001 -0.00185 D100 3.13911 0.00000 -0.00004 0.00005 0.00000 3.13912 D101 -3.13029 0.00000 -0.00004 0.00005 0.00000 -3.13029 D102 0.02488 0.00000 -0.00001 0.00004 0.00003 0.02491 D103 0.00963 -0.00000 0.00005 -0.00004 0.00002 0.00965 D104 -3.11838 -0.00000 0.00008 -0.00004 0.00004 -3.11833 D105 3.13229 -0.00000 0.00005 -0.00004 0.00001 3.13230 D106 -0.00730 -0.00000 0.00005 -0.00005 0.00000 -0.00729 D107 -0.00767 0.00000 -0.00004 0.00004 -0.00001 -0.00768 D108 3.13592 0.00000 -0.00004 0.00004 -0.00001 3.13591 D109 -0.00508 0.00000 -0.00004 0.00002 -0.00001 -0.00509 D110 -3.13995 -0.00000 0.00001 -0.00000 0.00001 -3.13994 D111 3.12314 0.00000 -0.00006 0.00002 -0.00004 3.12310 D112 -0.01173 -0.00000 -0.00002 -0.00000 -0.00002 -0.01175 D113 0.00120 -0.00000 0.00001 -0.00002 -0.00000 0.00119 D114 -3.13861 -0.00000 -0.00001 0.00000 -0.00001 -3.13862 D115 3.14076 -0.00000 0.00002 -0.00002 -0.00000 3.14076 D116 0.00095 -0.00000 -0.00001 0.00000 -0.00001 0.00095 D117 -0.00155 -0.00000 0.00001 -0.00000 0.00000 -0.00154 D118 -3.14018 -0.00000 0.00004 -0.00003 0.00000 -3.14018 D119 3.13335 0.00000 -0.00004 0.00002 -0.00002 3.13333 D120 -0.00529 -0.00000 -0.00001 -0.00001 -0.00002 -0.00530 D121 0.00347 0.00000 0.00000 0.00000 0.00001 0.00348 D122 -3.14108 0.00000 -0.00003 0.00003 0.00001 -3.14108 D123 -3.13990 -0.00000 0.00003 -0.00002 0.00001 -3.13989 D124 -0.00127 0.00000 -0.00000 0.00001 0.00001 -0.00126 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002414 0.000006 NO RMS Displacement 0.000387 0.000004 NO Predicted change in Energy=-2.294982D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757852 -1.710805 2.595009 2 9 0 -3.549926 -0.977873 1.772156 3 9 0 -6.993028 -0.952000 -1.392460 4 8 0 -0.814801 0.230495 -1.271319 5 7 0 -2.110291 2.017292 0.699648 6 7 0 1.553254 -1.056554 0.251026 7 7 0 -1.843653 2.724396 -0.422910 8 7 0 -3.650024 3.570901 0.629197 9 7 0 8.624666 1.003451 -1.667213 10 6 0 -1.512241 -0.224896 -0.138838 11 6 0 -0.879963 -1.585378 0.283691 12 6 0 -1.358397 0.815114 0.998669 13 6 0 -2.998234 -0.432312 -0.467694 14 6 0 -0.816916 -2.562535 -0.894678 15 6 0 0.486857 -1.414893 0.895781 16 6 0 -3.943213 -0.794033 0.490655 17 6 0 -3.470430 -0.256753 -1.768347 18 6 0 2.655294 -0.988075 1.077116 19 6 0 -5.286923 -0.974518 0.213815 20 6 0 -4.810141 -0.427883 -2.099336 21 6 0 -3.193525 2.528208 1.303018 22 6 0 2.412476 -1.306629 2.384604 23 6 0 -5.696699 -0.783779 -1.096499 24 6 0 3.949663 -0.574767 0.501308 25 6 0 -2.793812 3.643586 -0.418649 26 6 0 5.147946 -0.721555 1.210720 27 6 0 3.984252 -0.020454 -0.783873 28 6 0 6.352067 -0.315332 0.658634 29 6 0 5.183295 0.387236 -1.346926 30 6 0 6.372976 0.242573 -0.624891 31 6 0 7.618244 0.663338 -1.201848 32 1 0 -1.534061 -2.002859 1.054309 33 1 0 -0.303010 1.077167 1.095245 34 1 0 -1.721546 0.427019 1.949241 35 1 0 -0.154553 -2.176186 -1.669992 36 1 0 -1.811560 -2.712382 -1.321261 37 1 0 -0.436354 -3.529380 -0.557089 38 1 0 -1.005734 1.178832 -1.370009 39 1 0 -2.755821 0.014911 -2.535456 40 1 0 -5.984648 -1.251792 0.993512 41 1 0 -5.164614 -0.289209 -3.113348 42 1 0 -3.601062 2.117736 2.215476 43 1 0 3.096816 -1.313677 3.219871 44 1 0 -2.863745 4.390606 -1.195938 45 1 0 5.149423 -1.167955 2.198967 46 1 0 3.057137 0.087815 -1.334137 47 1 0 7.275876 -0.433592 1.213304 48 1 0 5.202429 0.818193 -2.341488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446485 0.000000 3 F 8.749391 4.676582 0.000000 4 O 4.603301 4.266592 6.291538 0.000000 5 N 5.071228 3.491967 6.085617 2.958995 0.000000 6 N 2.560267 5.325643 8.703499 3.095434 4.803265 7 N 5.962104 4.629954 6.400935 2.828053 1.353229 8 N 7.154734 4.691238 5.976571 4.775853 2.188479 9 N 9.349892 12.805295 15.742034 9.479331 11.039438 10 C 3.851645 2.893274 5.669151 1.405816 2.467414 11 C 2.835554 3.116616 6.370260 2.391589 3.829616 12 C 3.661568 2.935283 6.370970 2.406268 1.449135 13 C 5.012272 2.370428 4.133237 2.419195 2.855117 14 C 3.922150 4.134308 6.402028 2.818312 5.018916 15 C 1.745961 4.153870 7.835751 3.016279 4.308543 16 C 5.231519 1.353040 3.587819 3.733788 3.362563 17 C 6.247521 3.614069 3.610174 2.745325 3.621085 18 C 2.535079 6.244032 9.959429 4.363670 5.646726 19 C 6.538463 2.333580 2.343379 4.863903 4.390666 20 C 7.394952 4.108416 2.353586 4.133015 4.593732 21 C 5.937327 3.555238 5.814953 4.191065 1.341076 22 C 1.716219 6.002783 10.141769 5.113105 5.860286 23 C 7.493187 3.588244 1.340283 4.989213 4.892286 24 C 3.982691 7.617177 11.111756 5.146918 6.594024 25 C 7.096898 5.170031 6.300884 4.036425 2.088689 26 C 4.708269 8.719741 12.419054 6.528497 7.774605 27 C 4.968279 8.013350 11.033532 4.830268 6.595203 28 C 6.082116 9.986408 13.516800 7.442220 8.778059 29 C 6.286906 9.373438 12.249835 6.000620 7.748674 30 C 6.761143 10.281016 13.441213 7.216796 8.767545 31 C 8.192537 11.673316 14.701528 8.444432 10.004663 32 H 2.777034 2.372681 6.073821 3.303597 4.076695 33 H 3.338789 3.901777 7.420414 2.565037 2.075234 34 H 3.336874 2.312586 6.391962 3.351539 2.059508 35 H 4.386262 4.981255 6.952726 2.527247 5.198593 36 H 4.789802 3.949641 5.472808 3.107498 5.152002 37 H 3.830022 4.650796 7.094413 3.845778 5.928493 38 H 5.213599 4.582302 6.355206 0.972388 2.491293 39 H 6.453346 4.491296 4.493915 2.326387 3.859033 40 H 6.945271 2.570834 2.607598 5.835577 5.077786 41 H 8.347568 5.191303 2.596891 4.752266 5.402571 42 H 5.813940 3.127610 5.826313 4.845892 2.128432 43 H 2.453348 6.810860 11.099971 6.152723 6.675391 44 H 8.044531 6.172601 6.755223 4.637929 3.129466 45 H 4.442683 8.711887 12.664284 7.040633 8.068284 46 H 4.894889 7.378213 10.103981 3.875075 5.878901 47 H 6.784174 10.853872 14.514143 8.489606 9.714464 48 H 7.107679 9.836241 12.359749 6.139845 8.010132 6 7 8 9 10 6 N 0.000000 7 N 5.127256 0.000000 8 N 6.973554 2.255322 0.000000 9 N 7.611053 10.681556 12.748855 0.000000 10 C 3.200141 2.981419 4.423581 10.324807 0.000000 11 C 2.490234 4.472375 5.863432 10.042212 1.558594 12 C 3.541161 2.429345 3.603114 10.334599 1.548938 13 C 4.649975 3.361528 4.201633 11.772512 1.536015 14 C 3.032874 5.406330 6.925875 10.122082 2.553298 15 C 1.296656 4.929903 6.484057 8.867990 2.546158 16 C 5.507947 4.197868 4.376962 12.877846 2.574840 17 C 5.473111 3.652924 4.520111 12.160990 2.547709 18 C 1.378988 6.022711 7.793711 6.865196 4.407871 19 C 6.840769 5.093475 4.849002 14.176844 3.864521 20 C 6.812651 4.641908 4.978055 13.517746 3.841992 21 C 6.040622 2.199879 1.322737 12.280748 3.533447 22 C 2.313645 6.499687 7.976570 7.768204 4.789708 23 C 7.379163 5.254234 5.111765 14.443732 4.328875 24 C 2.457140 6.730614 8.657838 5.389704 5.510407 25 C 6.437139 1.322017 1.355125 11.786045 4.084835 26 C 3.735646 7.964031 9.806510 4.831742 6.813667 27 C 2.838005 6.452052 8.554342 4.833437 5.537987 28 C 4.872798 8.807923 10.730587 3.509054 7.905155 29 C 4.220803 7.462850 9.595224 3.510746 6.831133 30 C 5.068006 8.585641 10.635367 2.595280 7.914001 31 C 6.469388 9.715051 11.780515 1.159795 9.234972 32 H 3.327502 4.962355 5.977025 10.938204 2.141314 33 H 2.951472 2.718775 4.199811 9.345587 2.163462 34 H 3.976083 3.304535 3.917338 10.975204 2.197470 35 H 2.803656 5.331415 7.108699 9.337279 2.827593 36 H 4.066426 5.510591 6.831097 11.083406 2.770433 37 H 3.275127 6.411569 7.883460 10.192204 3.500297 38 H 3.764721 1.996966 4.087920 9.636580 1.934628 39 H 5.242198 3.554745 4.843521 11.456288 2.710679 40 H 7.576897 5.913050 5.370434 15.019907 4.726432 41 H 7.552322 5.229633 5.585793 13.925031 4.710805 42 H 6.364130 3.227631 2.151829 12.875765 3.923505 43 H 3.356001 7.347389 8.722989 7.733679 5.806012 44 H 7.160666 2.101051 2.149714 11.986596 4.924113 45 H 4.091372 8.421862 10.116878 5.633797 7.122672 46 H 2.466574 5.639117 7.808494 5.652141 4.733470 47 H 5.836306 9.788559 11.651285 3.490231 8.893977 48 H 4.853070 7.547306 9.734901 3.492946 7.143283 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526106 2.528904 0.000000 14 C 1.532111 3.909793 3.078686 0.000000 15 C 1.507288 2.896287 3.869158 2.494524 0.000000 16 C 3.170578 3.086860 1.393650 3.849738 4.491672 17 C 3.561828 3.642247 1.394808 3.622301 4.909072 18 C 3.672102 4.400836 5.887077 4.292219 2.217470 19 C 4.449643 4.387721 2.448783 4.871500 5.830569 20 C 4.739716 4.801792 2.438295 4.685487 6.164665 21 C 4.828373 2.528837 3.455176 6.032728 5.409168 22 C 3.915570 4.543357 6.178657 4.770740 2.436457 23 C 5.074291 5.076126 2.792963 5.197787 6.527163 24 C 4.939026 5.509504 7.016589 5.349792 3.585030 25 C 5.612323 3.474113 4.081317 6.530748 6.170797 26 C 6.159648 6.688708 8.322318 6.587981 4.722886 27 C 5.220083 5.693815 7.001764 5.433753 4.122799 28 C 7.352268 7.800306 9.418620 7.671833 5.972098 29 C 6.581278 6.962660 8.269348 6.701359 5.507625 30 C 7.534722 7.920724 9.396794 7.722432 6.301272 31 C 8.915328 9.243668 10.698086 9.036180 7.718534 32 H 1.093612 2.823991 2.631902 2.150833 2.110674 33 H 2.842647 1.091715 3.462014 4.179872 2.621839 34 H 2.744460 1.089074 2.865301 4.224176 3.062591 35 H 2.166137 4.185555 3.545862 1.090460 2.752120 36 H 2.171147 4.246252 2.708410 1.092585 3.446951 37 H 2.163988 4.705866 4.020329 1.092512 2.726574 38 H 3.223569 2.422250 2.716618 3.776165 3.753537 39 H 3.745311 3.883704 2.129416 3.618665 4.932817 40 H 5.164585 5.066984 3.424228 5.655861 6.474298 41 H 5.619445 5.710999 3.422451 5.384513 7.019929 42 H 4.984900 2.864784 3.750407 6.271321 5.561668 43 H 4.950732 5.414278 7.178061 5.814333 3.496216 44 H 6.468159 4.457187 4.879444 7.254409 7.021798 45 H 6.340033 6.908328 8.604450 6.863869 4.847556 46 H 4.573587 5.046572 6.139118 4.714422 3.719813 47 H 8.289059 8.726740 10.410719 8.629558 6.866917 48 H 7.047284 7.362139 8.504454 7.053729 6.140293 16 17 18 19 20 16 C 0.000000 17 C 2.369659 0.000000 18 C 6.627359 6.793819 0.000000 19 C 1.383753 2.782769 7.989010 0.000000 20 C 2.755663 1.390563 8.132427 2.424211 0.000000 21 C 3.501321 4.155234 6.828174 4.223478 4.788312 22 C 6.651660 7.277212 1.367466 8.006457 8.546584 23 C 2.365138 2.384410 8.632620 1.386082 1.385037 24 C 7.895928 7.765966 1.475726 9.249701 9.138877 25 C 4.673373 4.182361 7.306323 5.286067 4.844291 26 C 9.119919 9.130569 2.510418 10.485432 10.497914 27 C 8.066446 7.523118 2.483083 9.373382 8.901561 28 C 10.307771 10.118058 3.780719 11.666124 11.498432 29 C 9.384309 8.687881 3.762745 10.673132 10.054815 30 C 10.427979 9.922169 4.269950 11.753211 11.299805 31 C 11.775219 11.141193 5.705411 13.085489 12.508437 32 H 2.753721 3.842629 4.310569 3.980940 4.812351 33 H 4.137390 4.473483 3.607924 5.461293 5.725797 34 H 2.924764 4.164924 4.681861 4.205701 5.163453 35 H 4.575225 3.832615 4.105295 5.597674 4.991533 36 H 3.392204 2.996973 5.355206 4.177891 3.849133 37 H 4.569240 4.624159 4.322864 5.536210 5.579231 38 H 3.997880 2.879983 4.907854 5.047177 4.193681 39 H 3.349871 1.083016 6.583071 3.865739 2.146275 40 H 2.151712 3.865134 8.644370 1.082418 3.409399 41 H 3.838685 2.163410 8.899402 3.399210 1.083099 42 H 3.401540 4.639624 7.076999 4.051026 5.153605 43 H 7.568399 8.314332 2.211868 8.912826 9.570713 44 H 5.557907 4.721617 8.034723 6.053409 5.274696 45 H 9.259275 9.532667 2.740728 10.625232 10.872719 46 H 7.287827 6.551060 2.670797 8.552663 7.921208 47 H 11.248115 11.153681 4.655725 12.614098 12.531776 48 H 9.708917 8.757995 4.630049 10.943943 10.092715 21 22 23 24 25 21 C 0.000000 22 C 6.877721 0.000000 23 C 4.795083 8.840258 0.000000 24 C 7.829197 2.538773 9.780029 0.000000 25 C 2.089970 7.711569 5.337396 8.007201 0.000000 26 C 8.952632 3.033663 11.087536 1.400249 9.207650 27 C 7.897548 3.763505 9.716029 1.400053 7.713671 28 C 9.980945 4.413844 12.184937 2.421488 10.024004 29 C 9.043068 4.946811 10.945696 2.421418 8.666011 30 C 10.022918 5.209860 12.122411 2.794425 9.779541 31 C 11.253730 6.621437 13.393766 4.229909 10.858462 32 H 4.831795 4.222508 4.841455 5.693547 5.969834 33 H 3.240952 3.836508 6.112180 4.600747 3.883617 34 H 2.645623 4.503911 5.152126 5.938240 4.135572 35 H 6.340778 4.877039 5.743089 4.911585 6.511628 36 H 6.021665 5.792413 4.343309 6.409589 6.494448 37 H 6.910598 4.659400 5.958231 5.393245 7.551703 38 H 3.708412 5.653211 5.092328 5.579685 3.190192 39 H 4.608918 7.257048 3.370054 7.384657 4.201143 40 H 4.708987 8.511747 2.161041 9.969511 6.011685 41 H 5.597082 9.416735 2.143687 9.809042 5.324377 42 H 1.080349 6.922248 4.876440 8.197645 3.149363 43 H 7.615957 1.079835 9.810084 2.943454 8.515444 44 H 3.134017 8.550864 5.899981 8.599889 1.080328 45 H 9.168922 2.746739 11.342225 2.161792 9.648722 46 H 7.209777 4.023568 8.800329 2.145804 6.907621 47 H 10.880655 5.078070 13.181256 3.404492 10.985685 48 H 9.311209 5.885121 11.086356 3.404592 8.695978 26 27 28 29 30 26 C 0.000000 27 C 2.413324 0.000000 28 C 1.385541 2.788248 0.000000 29 C 2.787871 1.385981 2.425263 0.000000 30 C 2.408259 2.408414 1.399690 1.399143 0.000000 31 C 3.720321 3.721314 2.454057 2.454844 1.435485 32 H 6.805543 6.144967 8.074361 7.523387 8.389452 33 H 5.741224 4.807959 6.813202 6.044812 6.944364 34 H 7.003896 6.342418 8.209748 7.651348 8.495967 35 H 6.207330 4.749957 7.156911 5.930272 7.039265 36 H 7.668705 6.413010 8.735595 7.650901 8.729450 37 H 6.495648 5.648518 7.608597 6.895229 7.784549 38 H 6.938257 5.165443 7.777220 6.239490 7.475101 39 H 8.777571 6.964042 9.657375 8.036218 9.329363 40 H 11.147330 10.200699 12.376737 11.527663 12.552419 41 H 11.190772 9.444598 12.118682 10.519365 11.814871 42 H 9.252905 8.432374 10.363799 9.635884 10.538754 43 H 2.931626 4.299993 4.260667 5.301145 5.285578 44 H 9.803744 8.156121 10.512681 8.989139 10.141463 45 H 1.084392 3.401723 2.132121 3.872096 3.385387 46 H 3.391587 1.083538 3.871722 2.147176 3.394373 47 H 2.147327 3.872233 1.084005 3.406968 2.156708 48 H 3.871948 2.147894 3.406946 1.084087 2.155974 31 32 33 34 35 31 C 0.000000 32 H 9.796098 0.000000 33 H 8.257975 3.317186 0.000000 34 H 9.859862 2.596221 1.778833 0.000000 35 H 8.288452 3.058578 4.272340 4.725568 0.000000 36 H 10.016534 2.494746 4.740876 4.534327 1.776173 37 H 9.103360 2.476253 4.895740 4.856594 1.774570 38 H 8.641008 4.034799 2.565470 3.477791 3.474284 39 H 10.479513 4.295405 4.508510 4.620829 3.509492 40 H 13.911362 4.513925 6.141288 4.680370 6.476015 41 H 12.960040 5.786784 6.573769 6.164212 5.544788 42 H 11.818046 4.753957 3.635223 2.542043 6.738921 43 H 6.625972 5.158454 4.667867 5.278365 5.935156 44 H 11.124956 6.907103 4.773444 5.187176 7.119495 45 H 4.584131 6.832003 5.998983 7.058082 6.642103 46 H 4.599177 5.581639 4.262781 5.807878 3.943787 47 H 2.674590 8.950020 7.728896 9.068398 8.158511 48 H 2.675617 8.054195 6.495234 8.155047 6.173691 36 37 38 39 40 36 H 0.000000 37 H 1.772748 0.000000 38 H 3.974076 4.811684 0.000000 39 H 3.131138 4.675026 2.403286 0.000000 40 H 4.990607 6.194783 6.023599 4.948078 0.000000 41 H 4.508471 6.276114 4.742432 2.495743 4.297130 42 H 6.248269 7.042188 4.524707 5.263806 4.304463 43 H 6.831574 5.626550 6.641575 8.315185 9.350588 44 H 7.181590 8.308221 3.714566 4.577408 6.809581 45 H 7.951889 6.661313 7.492060 9.290146 11.199450 46 H 5.616536 5.088457 4.206961 5.936241 9.432199 47 H 9.705585 8.496863 8.823745 10.718643 13.287560 48 H 7.918450 7.340392 6.294054 8.001039 11.855705 41 42 43 44 45 41 H 0.000000 42 H 6.052640 0.000000 43 H 10.459944 7.592428 0.000000 44 H 5.556180 4.165012 9.357697 0.000000 45 H 11.634958 9.347033 2.297102 10.326367 0.000000 46 H 8.420506 7.813574 4.764950 7.320516 4.293885 47 H 13.172188 11.217013 4.718622 11.484304 2.456139 48 H 10.454553 9.997809 6.317214 8.895930 4.956140 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480017 4.301477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833169 0.0628093 0.0597460 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7479802420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7058371030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000011 0.000010 -0.000016 Rot= 1.000000 0.000014 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193014 A.U. after 6 cycles NFock= 6 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 0.000000252 -0.000003513 -0.000004851 2 9 -0.000000071 -0.000002422 0.000005989 3 9 -0.000008790 0.000001620 -0.000002823 4 8 -0.000007819 0.000001999 0.000000658 5 7 -0.000009533 0.000013018 0.000016405 6 7 -0.000006571 -0.000004618 0.000005318 7 7 -0.000002148 0.000002664 0.000002132 8 7 0.000006206 -0.000007489 0.000000560 9 7 -0.000011828 0.000008146 0.000005968 10 6 0.000001016 -0.000005508 0.000001676 11 6 0.000005264 0.000004526 -0.000004520 12 6 -0.000002793 -0.000006280 -0.000009470 13 6 -0.000002493 -0.000001997 0.000004554 14 6 -0.000001983 0.000006010 0.000001407 15 6 -0.000000781 0.000000659 -0.000005270 16 6 0.000011011 0.000000961 -0.000009267 17 6 0.000002073 0.000004821 0.000000759 18 6 0.000009341 -0.000001237 0.000003724 19 6 -0.000017002 0.000000279 -0.000010911 20 6 -0.000002042 0.000000019 -0.000000214 21 6 0.000001264 -0.000010524 0.000002631 22 6 -0.000000649 0.000002466 -0.000004534 23 6 0.000013866 -0.000000335 0.000012057 24 6 0.000002365 -0.000004094 -0.000003772 25 6 0.000007273 0.000003186 -0.000001790 26 6 -0.000005837 -0.000000178 -0.000010105 27 6 -0.000000924 -0.000000605 0.000011270 28 6 -0.000004255 0.000004009 -0.000011931 29 6 0.000004105 0.000001153 0.000003126 30 6 -0.000006678 0.000005475 0.000008122 31 6 0.000022174 -0.000011801 -0.000012333 32 1 0.000001104 -0.000006309 0.000000933 33 1 0.000002005 0.000000124 -0.000000253 34 1 0.000000915 0.000000900 0.000000472 35 1 -0.000001545 0.000001013 -0.000000702 36 1 -0.000002782 -0.000000260 -0.000004667 37 1 0.000001882 -0.000001333 -0.000005670 38 1 0.000007294 0.000002618 0.000002231 39 1 -0.000002078 0.000002494 0.000000909 40 1 0.000003206 -0.000000671 -0.000000215 41 1 0.000000045 0.000003360 0.000002296 42 1 -0.000000789 -0.000001512 0.000006235 43 1 0.000001445 -0.000001826 -0.000002357 44 1 -0.000002085 0.000002690 0.000005166 45 1 -0.000000773 -0.000005035 0.000003072 46 1 -0.000003066 0.000001170 -0.000002148 47 1 0.000000458 -0.000000625 -0.000001193 48 1 0.000000749 0.000002794 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022174 RMS 0.000005686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017273 RMS 0.000003037 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= -1.81D-08 DEPred=-2.29D-08 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.66D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00327 0.00517 0.00668 0.00703 Eigenvalues --- 0.00822 0.00978 0.01267 0.01498 0.01645 Eigenvalues --- 0.01664 0.01758 0.01815 0.02001 0.02091 Eigenvalues --- 0.02099 0.02152 0.02159 0.02179 0.02189 Eigenvalues --- 0.02192 0.02204 0.02214 0.02216 0.02218 Eigenvalues --- 0.02244 0.02252 0.02278 0.02287 0.02297 Eigenvalues --- 0.02406 0.02453 0.02501 0.02517 0.02802 Eigenvalues --- 0.03013 0.03815 0.04866 0.05000 0.05256 Eigenvalues --- 0.05598 0.05623 0.05688 0.05977 0.06472 Eigenvalues --- 0.07220 0.07848 0.08365 0.09271 0.12663 Eigenvalues --- 0.14787 0.15632 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16028 0.16085 0.16113 0.16298 0.17083 Eigenvalues --- 0.17676 0.19057 0.20784 0.21974 0.22309 Eigenvalues --- 0.22804 0.23170 0.23471 0.23788 0.24109 Eigenvalues --- 0.24410 0.24568 0.24808 0.24969 0.24982 Eigenvalues --- 0.25044 0.25217 0.25801 0.25900 0.26967 Eigenvalues --- 0.27424 0.28703 0.29006 0.29629 0.30408 Eigenvalues --- 0.31507 0.32746 0.33060 0.33616 0.34505 Eigenvalues --- 0.34561 0.34601 0.34668 0.34891 0.35132 Eigenvalues --- 0.35395 0.35488 0.35491 0.35584 0.35651 Eigenvalues --- 0.35676 0.35765 0.35920 0.36046 0.36070 Eigenvalues --- 0.36478 0.39713 0.40568 0.41969 0.42584 Eigenvalues --- 0.43048 0.43796 0.44897 0.45807 0.46431 Eigenvalues --- 0.46726 0.46837 0.47631 0.47668 0.47776 Eigenvalues --- 0.48358 0.48688 0.49429 0.49710 0.52655 Eigenvalues --- 0.52947 0.53352 0.55050 0.56771 0.61575 Eigenvalues --- 0.62339 0.65835 1.29091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.90076469D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70355 -0.54767 -0.15588 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043785 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 -0.00000 0.00005 -0.00000 0.00005 3.29944 R2 3.24318 0.00000 -0.00002 0.00001 -0.00001 3.24317 R3 2.55688 0.00001 0.00001 0.00001 0.00002 2.55690 R4 2.53277 0.00001 -0.00001 0.00001 -0.00000 2.53277 R5 2.65661 -0.00000 -0.00002 -0.00000 -0.00003 2.65658 R6 1.83755 -0.00000 -0.00001 0.00000 -0.00001 1.83754 R7 2.55723 0.00001 -0.00002 0.00001 -0.00001 2.55722 R8 2.73847 0.00000 -0.00000 0.00001 0.00000 2.73847 R9 2.53427 -0.00001 -0.00000 -0.00001 -0.00001 2.53426 R10 2.45033 -0.00001 0.00000 -0.00001 -0.00001 2.45032 R11 2.60591 0.00000 0.00002 0.00001 0.00003 2.60594 R12 2.49825 -0.00001 -0.00000 -0.00001 -0.00001 2.49824 R13 2.49961 0.00000 0.00001 -0.00000 0.00001 2.49962 R14 2.56082 0.00000 0.00002 -0.00000 0.00002 2.56084 R15 2.19170 -0.00001 0.00001 -0.00001 0.00000 2.19170 R16 2.94532 0.00000 0.00002 -0.00000 0.00002 2.94533 R17 2.92707 -0.00000 0.00000 0.00000 0.00000 2.92707 R18 2.90265 0.00000 -0.00001 0.00001 0.00000 2.90265 R19 2.89527 -0.00000 -0.00002 0.00000 -0.00002 2.89525 R20 2.84836 -0.00000 -0.00001 -0.00000 -0.00001 2.84835 R21 2.06663 0.00000 -0.00001 0.00001 0.00000 2.06663 R22 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63362 -0.00000 -0.00002 -0.00000 -0.00002 2.63359 R25 2.63581 -0.00000 0.00002 0.00000 0.00002 2.63583 R26 2.06067 -0.00000 0.00001 -0.00000 0.00000 2.06067 R27 2.06469 0.00000 -0.00000 0.00001 0.00000 2.06469 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61491 0.00001 0.00000 0.00001 0.00002 2.61493 R30 2.62778 0.00000 -0.00002 0.00000 -0.00002 2.62777 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58414 -0.00001 -0.00001 -0.00001 -0.00002 2.58412 R33 2.78872 -0.00000 -0.00001 -0.00000 -0.00002 2.78870 R34 2.61932 -0.00001 -0.00000 -0.00002 -0.00002 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00002 -0.00000 0.00002 2.61736 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00001 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64609 -0.00001 0.00000 -0.00001 -0.00001 2.64607 R41 2.64572 -0.00001 -0.00001 -0.00001 -0.00001 2.64570 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61829 0.00000 0.00002 -0.00000 0.00002 2.61831 R44 2.04920 0.00001 -0.00001 0.00001 0.00000 2.04921 R45 2.61913 0.00001 0.00000 0.00001 0.00001 2.61913 R46 2.04759 0.00000 0.00000 0.00001 0.00001 2.04760 R47 2.64503 -0.00001 -0.00001 -0.00001 -0.00002 2.64501 R48 2.04847 0.00000 -0.00001 0.00000 -0.00001 2.04847 R49 2.64400 -0.00000 0.00001 -0.00001 0.00001 2.64400 R50 2.04863 -0.00000 -0.00001 -0.00000 -0.00001 2.04862 R51 2.71267 0.00001 -0.00001 0.00002 0.00001 2.71268 A1 1.56121 0.00000 -0.00001 0.00001 -0.00001 1.56120 A2 1.87577 0.00001 0.00001 0.00003 0.00004 1.87581 A3 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A4 1.91060 0.00000 0.00001 0.00001 0.00002 1.91062 A5 2.26831 0.00000 0.00002 0.00001 0.00002 2.26833 A6 1.95314 0.00000 -0.00002 0.00002 -0.00000 1.95314 A7 1.79161 0.00000 0.00001 -0.00000 0.00001 1.79162 A8 1.79069 0.00001 -0.00001 0.00002 0.00001 1.79070 A9 1.87537 -0.00000 0.00003 -0.00003 -0.00000 1.87537 A10 1.90162 -0.00000 0.00002 -0.00001 0.00001 1.90163 A11 1.92968 0.00000 -0.00003 0.00002 -0.00001 1.92967 A12 1.92486 0.00000 -0.00002 0.00001 -0.00001 1.92485 A13 1.90989 0.00000 -0.00001 0.00001 -0.00000 1.90989 A14 1.92195 -0.00000 0.00002 -0.00000 0.00001 1.92197 A15 1.94433 -0.00000 0.00002 -0.00002 0.00000 1.94433 A16 1.95975 -0.00000 -0.00002 -0.00001 -0.00003 1.95973 A17 1.85627 0.00000 -0.00004 0.00004 -0.00001 1.85627 A18 1.92533 0.00001 -0.00002 0.00002 0.00000 1.92533 A19 1.89980 -0.00000 0.00001 -0.00001 0.00001 1.89981 A20 1.87486 -0.00000 0.00004 -0.00002 0.00002 1.87488 A21 1.93258 0.00000 -0.00002 0.00004 0.00002 1.93260 A22 1.89728 -0.00000 -0.00002 -0.00001 -0.00003 1.89725 A23 1.87834 -0.00000 0.00004 -0.00002 0.00002 1.87835 A24 1.89880 -0.00000 0.00001 0.00000 0.00002 1.89881 A25 1.94830 -0.00000 -0.00001 -0.00000 -0.00001 1.94829 A26 1.90782 0.00000 -0.00001 -0.00000 -0.00001 1.90781 A27 2.14576 0.00000 0.00004 0.00001 0.00005 2.14580 A28 2.10617 -0.00000 -0.00002 -0.00000 -0.00002 2.10615 A29 2.03125 -0.00000 -0.00002 -0.00001 -0.00002 2.03123 A30 1.92396 -0.00000 0.00002 -0.00001 0.00001 1.92396 A31 1.92869 0.00000 0.00001 0.00001 0.00002 1.92870 A32 1.91888 0.00000 -0.00001 0.00002 0.00001 1.91889 A33 1.90071 -0.00000 -0.00000 -0.00001 -0.00001 1.90070 A34 1.89828 -0.00000 -0.00000 -0.00001 -0.00002 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00001 -0.00001 -0.00001 1.98572 A37 2.11390 -0.00000 -0.00001 0.00000 -0.00001 2.11389 A38 2.18354 0.00000 0.00001 0.00001 0.00002 2.18355 A39 2.08228 0.00000 -0.00001 0.00001 -0.00000 2.08228 A40 2.04207 -0.00000 -0.00002 -0.00001 -0.00003 2.04205 A41 2.15882 0.00000 0.00002 0.00000 0.00003 2.15885 A42 2.13250 -0.00000 0.00000 -0.00000 0.00000 2.13250 A43 2.05860 0.00000 0.00001 0.00000 0.00001 2.05861 A44 2.09206 -0.00000 -0.00001 -0.00000 -0.00001 2.09205 A45 2.00348 -0.00000 0.00001 -0.00001 0.00000 2.00348 A46 2.07273 0.00000 0.00000 0.00001 0.00001 2.07273 A47 2.20690 0.00000 -0.00001 0.00000 -0.00001 2.20689 A48 2.04683 -0.00000 -0.00001 -0.00000 -0.00001 2.04682 A49 2.11209 -0.00000 0.00000 -0.00001 -0.00001 2.11208 A50 2.12426 0.00000 0.00000 0.00001 0.00002 2.12428 A51 2.06686 0.00000 0.00001 0.00000 0.00001 2.06688 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09587 -0.00000 -0.00001 -0.00000 -0.00001 2.09586 A54 1.92825 -0.00001 0.00000 -0.00002 -0.00002 1.92823 A55 2.14117 0.00001 -0.00006 0.00002 -0.00004 2.14113 A56 2.21375 0.00000 0.00005 0.00000 0.00005 2.21381 A57 1.92120 -0.00000 0.00002 0.00000 0.00002 1.92122 A58 2.11137 0.00000 0.00000 0.00001 0.00001 2.11139 A59 2.25052 -0.00000 -0.00002 -0.00001 -0.00003 2.25049 A60 2.06851 0.00000 0.00002 0.00000 0.00002 2.06853 A61 2.08458 -0.00000 -0.00000 -0.00000 -0.00001 2.08457 A62 2.13010 0.00000 -0.00001 0.00000 -0.00001 2.13009 A63 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A64 2.08372 0.00000 -0.00001 0.00001 -0.00000 2.08372 A65 2.07765 -0.00000 0.00001 -0.00001 0.00000 2.07765 A66 2.00348 -0.00001 -0.00000 -0.00001 -0.00001 2.00346 A67 2.12349 0.00001 0.00000 0.00002 0.00002 2.12351 A68 2.15620 0.00000 0.00000 -0.00000 -0.00000 2.15620 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10726 A70 2.10138 -0.00000 -0.00001 -0.00000 -0.00001 2.10136 A71 2.07447 0.00000 0.00002 0.00000 0.00002 2.07448 A72 2.10686 0.00000 0.00001 0.00000 0.00001 2.10686 A73 2.07670 -0.00000 -0.00000 0.00000 -0.00000 2.07669 A74 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A75 2.08890 0.00000 -0.00001 0.00001 -0.00000 2.08890 A76 2.09990 -0.00000 0.00000 -0.00001 -0.00000 2.09989 A77 2.09436 -0.00000 0.00001 -0.00001 0.00000 2.09437 A78 2.08926 0.00000 -0.00002 0.00001 -0.00001 2.08925 A79 2.10007 0.00000 0.00001 0.00000 0.00001 2.10008 A80 2.09386 -0.00000 0.00001 -0.00001 -0.00000 2.09386 A81 2.09640 -0.00001 0.00002 -0.00002 0.00001 2.09641 A82 2.09250 0.00000 -0.00002 0.00001 -0.00001 2.09250 A83 2.09428 0.00000 -0.00001 0.00001 -0.00000 2.09427 A84 3.14094 0.00001 -0.00004 0.00005 0.00001 3.14095 A85 3.14115 -0.00002 0.00031 -0.00080 -0.00048 3.14067 D1 0.00685 0.00000 -0.00004 0.00000 -0.00003 0.00682 D2 3.14103 0.00000 -0.00001 0.00004 0.00003 3.14106 D3 -0.00552 -0.00000 0.00004 -0.00003 0.00001 -0.00551 D4 3.12254 -0.00000 -0.00003 -0.00001 -0.00003 3.12251 D5 -2.83831 0.00000 0.00009 0.00022 0.00031 -2.83800 D6 -0.75286 0.00000 0.00010 0.00020 0.00030 -0.75256 D7 1.36162 0.00000 0.00011 0.00021 0.00032 1.36194 D8 3.03688 0.00000 0.00014 -0.00008 0.00006 3.03694 D9 0.01059 0.00000 -0.00006 -0.00004 -0.00010 0.01048 D10 -1.02957 -0.00000 -0.00002 -0.00018 -0.00019 -1.02976 D11 1.05538 -0.00000 -0.00002 -0.00016 -0.00018 1.05520 D12 3.11984 -0.00000 -0.00002 -0.00018 -0.00020 3.11963 D13 1.97003 -0.00000 0.00023 -0.00022 0.00001 1.97004 D14 -2.22821 -0.00000 0.00022 -0.00020 0.00002 -2.22819 D15 -0.16375 -0.00000 0.00022 -0.00022 -0.00000 -0.16375 D16 -0.01682 -0.00000 0.00005 0.00007 0.00013 -0.01670 D17 3.13035 0.00000 -0.00005 0.00004 -0.00001 3.13034 D18 -3.02827 0.00000 -0.00017 0.00011 -0.00006 -3.02832 D19 0.11890 0.00000 -0.00027 0.00008 -0.00019 0.11871 D20 -0.00610 -0.00000 0.00003 0.00003 0.00005 -0.00605 D21 -3.13994 -0.00000 -0.00000 -0.00001 -0.00002 -3.13996 D22 0.00171 -0.00000 0.00000 -0.00005 -0.00005 0.00166 D23 -3.12662 -0.00000 0.00004 -0.00003 0.00001 -3.12661 D24 -0.00125 -0.00000 0.00005 -0.00000 0.00005 -0.00119 D25 3.13485 0.00000 0.00001 0.00003 0.00004 3.13489 D26 0.01484 -0.00000 -0.00002 -0.00007 -0.00009 0.01476 D27 -3.13261 -0.00000 0.00009 -0.00003 0.00005 -3.13256 D28 -0.00841 0.00000 -0.00002 0.00004 0.00002 -0.00839 D29 3.13880 -0.00000 0.00002 0.00001 0.00003 3.13883 D30 -0.91328 -0.00000 0.00000 0.00002 0.00003 -0.91326 D31 1.25624 0.00000 -0.00002 0.00003 0.00001 1.25625 D32 -2.98097 -0.00000 0.00000 0.00002 0.00002 -2.98095 D33 -2.98382 -0.00000 -0.00002 0.00004 0.00002 -2.98380 D34 -0.81430 0.00000 -0.00004 0.00005 0.00000 -0.81430 D35 1.23167 0.00000 -0.00002 0.00004 0.00001 1.23169 D36 1.18259 -0.00000 -0.00002 0.00003 0.00001 1.18260 D37 -2.93107 0.00000 -0.00004 0.00004 -0.00001 -2.93108 D38 -0.88510 0.00000 -0.00002 0.00003 0.00000 -0.88509 D39 1.23376 0.00000 -0.00003 -0.00007 -0.00010 1.23367 D40 -0.85027 0.00000 0.00000 -0.00008 -0.00008 -0.85035 D41 -2.95706 0.00000 0.00001 -0.00008 -0.00007 -2.95712 D42 -2.99499 -0.00000 0.00000 -0.00011 -0.00010 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-0.00007 -0.00020 -3.12352 D61 1.05797 0.00000 -0.00015 -0.00006 -0.00020 1.05776 D62 -1.03072 -0.00000 -0.00014 -0.00008 -0.00021 -1.03093 D63 1.93040 0.00000 -0.00002 -0.00006 -0.00008 1.93032 D64 -1.21949 0.00000 0.00001 -0.00002 -0.00001 -1.21949 D65 -2.17277 -0.00000 -0.00002 -0.00008 -0.00010 -2.17287 D66 0.96052 -0.00000 0.00001 -0.00004 -0.00002 0.96050 D67 -0.10446 -0.00000 0.00001 -0.00009 -0.00007 -0.10453 D68 3.02884 -0.00000 0.00004 -0.00004 0.00000 3.02884 D69 -0.00295 0.00000 0.00005 0.00001 0.00006 -0.00289 D70 3.13227 -0.00000 0.00007 -0.00003 0.00004 3.13231 D71 -3.13990 0.00000 -0.00001 0.00005 0.00004 -3.13987 D72 -0.00468 -0.00000 0.00000 0.00001 0.00001 -0.00467 D73 -3.13430 -0.00000 -0.00005 0.00001 -0.00004 -3.13434 D74 0.01499 -0.00000 -0.00006 0.00001 -0.00004 0.01494 D75 0.00277 -0.00000 0.00001 -0.00003 -0.00002 0.00275 D76 -3.13113 -0.00000 0.00000 -0.00002 -0.00002 -3.13115 D77 3.13837 -0.00000 0.00001 -0.00003 -0.00002 3.13835 D78 -0.00157 -0.00000 0.00002 -0.00003 -0.00001 -0.00158 D79 0.00301 0.00000 -0.00001 0.00001 0.00001 0.00302 D80 -3.13693 0.00000 -0.00000 0.00001 0.00001 -3.13691 D81 0.00061 0.00000 -0.00002 0.00003 0.00001 0.00062 D82 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D83 3.13437 0.00000 -0.00001 0.00002 0.00001 3.13438 D84 -0.00719 -0.00000 0.00001 -0.00001 0.00000 -0.00719 D85 0.00345 0.00000 -0.00003 0.00005 0.00002 0.00347 D86 -3.12322 0.00000 0.00004 0.00003 0.00006 -3.12316 D87 3.13059 0.00000 -0.00007 0.00003 -0.00004 3.13055 D88 0.00392 0.00000 0.00000 0.00000 0.00000 0.00393 D89 -2.93036 0.00000 0.00068 0.00006 0.00075 -2.92961 D90 0.21289 0.00000 0.00065 0.00012 0.00077 0.21366 D91 0.22620 0.00000 0.00072 0.00009 0.00081 0.22701 D92 -2.91374 0.00000 0.00069 0.00014 0.00083 -2.91291 D93 -3.14150 0.00000 -0.00001 0.00001 0.00001 -3.14149 D94 0.00071 -0.00000 -0.00001 -0.00001 -0.00002 0.00069 D95 -0.00158 0.00000 -0.00001 0.00001 0.00000 -0.00157 D96 3.14064 -0.00000 -0.00001 -0.00001 -0.00002 3.14062 D97 3.13978 -0.00000 0.00002 -0.00003 -0.00001 3.13976 D98 -0.00245 -0.00000 0.00002 -0.00001 0.00001 -0.00243 D99 -0.00185 -0.00000 -0.00001 -0.00000 -0.00001 -0.00186 D100 3.13912 0.00000 -0.00001 0.00002 0.00002 3.13913 D101 -3.13029 0.00000 -0.00000 0.00003 0.00003 -3.13026 D102 0.02491 0.00000 0.00003 0.00003 0.00005 0.02497 D103 0.00965 -0.00000 0.00003 -0.00002 0.00001 0.00966 D104 -3.11833 -0.00000 0.00006 -0.00002 0.00003 -3.11830 D105 3.13230 -0.00000 0.00001 -0.00003 -0.00002 3.13227 D106 -0.00729 -0.00000 0.00001 -0.00004 -0.00003 -0.00732 D107 -0.00768 0.00000 -0.00002 0.00002 0.00000 -0.00768 D108 3.13591 0.00000 -0.00002 0.00002 -0.00000 3.13591 D109 -0.00509 -0.00000 -0.00002 0.00000 -0.00002 -0.00511 D110 -3.13994 0.00000 0.00001 0.00000 0.00001 -3.13993 D111 3.12310 -0.00000 -0.00005 0.00001 -0.00004 3.12306 D112 -0.01175 0.00000 -0.00002 0.00000 -0.00002 -0.01177 D113 0.00119 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13862 -0.00000 -0.00001 -0.00000 -0.00001 -3.13863 D115 3.14076 0.00000 0.00000 0.00000 0.00001 3.14077 D116 0.00095 0.00000 -0.00001 0.00000 -0.00000 0.00094 D117 -0.00154 0.00000 0.00001 0.00002 0.00002 -0.00152 D118 -3.14018 0.00000 0.00001 0.00003 0.00005 -3.14013 D119 3.13333 0.00000 -0.00002 0.00002 -0.00000 3.13332 D120 -0.00530 0.00000 -0.00001 0.00003 0.00002 -0.00529 D121 0.00348 -0.00000 0.00000 -0.00002 -0.00002 0.00346 D122 -3.14108 -0.00000 -0.00001 -0.00003 -0.00004 -3.14111 D123 -3.13989 -0.00000 0.00001 -0.00002 -0.00000 -3.13989 D124 -0.00126 -0.00000 0.00001 -0.00003 -0.00003 -0.00128 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002553 0.000006 NO RMS Displacement 0.000438 0.000004 NO Predicted change in Energy=-1.432420D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757809 -1.710537 2.595139 2 9 0 -3.550020 -0.977934 1.772204 3 9 0 -6.993073 -0.952258 -1.392472 4 8 0 -0.814882 0.230294 -1.271354 5 7 0 -2.110177 2.017334 0.699480 6 7 0 1.553199 -1.056596 0.251048 7 7 0 -1.843268 2.724445 -0.422999 8 7 0 -3.649679 3.571148 0.628867 9 7 0 8.624543 1.003868 -1.667075 10 6 0 -1.512292 -0.224988 -0.138827 11 6 0 -0.880012 -1.585449 0.283796 12 6 0 -1.358406 0.815101 0.998603 13 6 0 -2.998292 -0.432424 -0.467646 14 6 0 -0.816973 -2.562683 -0.894494 15 6 0 0.486812 -1.414888 0.895838 16 6 0 -3.943279 -0.794154 0.490673 17 6 0 -3.470493 -0.256892 -1.768313 18 6 0 2.655247 -0.988008 1.077144 19 6 0 -5.286991 -0.974695 0.213835 20 6 0 -4.810186 -0.428080 -2.099308 21 6 0 -3.193374 2.528415 1.302767 22 6 0 2.412421 -1.306372 2.384667 23 6 0 -5.696757 -0.784003 -1.096479 24 6 0 3.949605 -0.574728 0.501315 25 6 0 -2.793314 3.643744 -0.418876 26 6 0 5.147982 -0.722234 1.210408 27 6 0 3.984083 -0.019684 -0.783546 28 6 0 6.352106 -0.315989 0.658316 29 6 0 5.183118 0.388026 -1.346610 30 6 0 6.372903 0.242633 -0.624888 31 6 0 7.618179 0.663368 -1.201865 32 1 0 -1.534108 -2.002865 1.054451 33 1 0 -0.303007 1.077097 1.095203 34 1 0 -1.721606 0.427095 1.949189 35 1 0 -0.154770 -2.176300 -1.669931 36 1 0 -1.811645 -2.712727 -1.320946 37 1 0 -0.436209 -3.529445 -0.556888 38 1 0 -1.005557 1.178685 -1.369988 39 1 0 -2.755901 0.014798 -2.535426 40 1 0 -5.984703 -1.251965 0.993542 41 1 0 -5.164654 -0.289430 -3.113324 42 1 0 -3.601064 2.117926 2.215152 43 1 0 3.096766 -1.313245 3.219932 44 1 0 -2.863059 4.390782 -1.196166 45 1 0 5.149526 -1.169235 2.198385 46 1 0 3.056882 0.089136 -1.333565 47 1 0 7.275992 -0.434814 1.212731 48 1 0 5.202174 0.819544 -2.340926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446495 0.000000 3 F 8.749411 4.676585 0.000000 4 O 4.603255 4.266620 6.291513 0.000000 5 N 5.071083 3.492208 6.085837 2.958968 0.000000 6 N 2.560283 5.325688 8.703494 3.095417 4.803172 7 N 5.961864 4.630284 6.401446 2.828086 1.353221 8 N 7.154606 4.691621 5.977064 4.775796 2.188468 9 N 9.349864 12.805318 15.742038 9.479333 11.039108 10 C 3.851595 2.893321 5.669171 1.405802 2.467435 11 C 2.835561 3.116629 6.370269 2.391581 3.829640 12 C 3.661440 2.935406 6.371049 2.406268 1.449136 13 C 5.012237 2.370425 4.133256 2.419178 2.855214 14 C 3.922197 4.134278 6.402004 2.818288 5.018933 15 C 1.745987 4.153909 7.835756 3.016249 4.308486 16 C 5.231516 1.353052 3.587823 3.733778 3.362785 17 C 6.247506 3.614068 3.610174 2.745285 3.621128 18 C 2.535079 6.244081 9.959436 4.363657 5.646590 19 C 6.538477 2.333579 2.343382 4.863902 4.390926 20 C 7.394937 4.108401 2.353587 4.132968 4.593834 21 C 5.937238 3.555567 5.815248 4.191025 1.341072 22 C 1.716213 6.002806 10.141769 5.113053 5.860099 23 C 7.493192 3.588235 1.340282 4.989196 4.892495 24 C 3.982677 7.617224 11.111757 5.146916 6.593861 25 C 7.096695 5.170430 6.301515 4.036403 2.088685 26 C 4.708273 8.719876 12.419062 6.528568 7.774777 27 C 4.968233 8.013290 11.033514 4.830167 6.594605 28 C 6.082121 9.986541 13.516817 7.442295 8.778173 29 C 6.286868 9.373395 12.249819 6.000545 7.748114 30 C 6.761119 10.281062 13.441215 7.216808 8.767335 31 C 8.192517 11.673372 14.701539 8.444459 10.004461 32 H 2.777059 2.372668 6.073838 3.303582 4.076746 33 H 3.338569 3.901869 7.420498 2.565090 2.075212 34 H 3.336798 2.312689 6.392001 3.351534 2.059519 35 H 4.386405 4.981174 6.952528 2.527113 5.198489 36 H 4.789802 3.949561 5.472802 3.107631 5.152157 37 H 3.830062 4.650881 7.094544 3.845710 5.928523 38 H 5.213376 4.582431 6.355452 0.972385 2.491228 39 H 6.453343 4.491305 4.493903 2.326343 3.858980 40 H 6.945277 2.570815 2.607623 5.835571 5.078064 41 H 8.347554 5.191288 2.596881 4.752208 5.402635 42 H 5.813888 3.127804 5.826380 4.845791 2.128408 43 H 2.453350 6.810882 11.099974 6.152654 6.675154 44 H 8.044300 6.173026 6.756007 4.637924 3.129466 45 H 4.442701 8.712079 12.664281 7.040733 8.068719 46 H 4.894821 7.378049 10.103938 3.874836 5.877901 47 H 6.784189 10.854055 14.514167 8.489716 9.714763 48 H 7.107632 9.836141 12.359729 6.139720 8.009323 6 7 8 9 10 6 N 0.000000 7 N 5.127046 0.000000 8 N 6.973429 2.255317 0.000000 9 N 7.611084 10.680972 12.748286 0.000000 10 C 3.200127 2.981519 4.423622 10.324778 0.000000 11 C 2.490236 4.472428 5.863500 10.042261 1.558603 12 C 3.541121 2.429328 3.603114 10.334445 1.548940 13 C 4.649966 3.361829 4.201814 11.772504 1.536016 14 C 3.032866 5.406414 6.925947 10.122222 2.553295 15 C 1.296653 4.929775 6.484011 8.868007 2.546137 16 C 5.507955 4.198260 4.377347 12.877845 2.574862 17 C 5.473100 3.653232 4.520229 12.160989 2.547703 18 C 1.379003 6.022406 7.793520 6.865187 4.407853 19 C 6.840782 5.093960 4.849508 14.176858 3.864554 20 C 6.812627 4.642309 4.978307 13.517738 3.841983 21 C 6.040561 2.199883 1.322742 12.280365 3.533477 22 C 2.313650 6.499335 7.976346 7.768158 4.789654 23 C 7.379160 5.254727 5.112210 14.443742 4.328896 24 C 2.457151 6.730250 8.657579 5.389706 5.510392 25 C 6.436938 1.322012 1.355138 11.785346 4.084915 26 C 3.735590 7.963993 9.806639 4.831750 6.813732 27 C 2.838092 6.451221 8.553556 4.833440 5.537865 28 C 4.872768 8.807816 10.730629 3.509050 7.905218 29 C 4.220871 7.462037 9.594430 3.510750 6.831035 30 C 5.068018 8.585197 10.634993 2.595287 7.913989 31 C 6.469406 9.714609 11.780127 1.159797 9.234973 32 H 3.327514 4.962449 5.977156 10.938251 2.141316 33 H 2.951397 2.718657 4.199759 9.345409 2.163476 34 H 3.976100 3.304527 3.917370 10.975100 2.197462 35 H 2.803757 5.331337 7.108588 9.337548 2.827500 36 H 4.066462 5.510912 6.831342 11.083632 2.770534 37 H 3.274978 6.411620 7.883580 10.192186 3.500309 38 H 3.764501 1.996977 4.087870 9.636267 1.934641 39 H 5.242200 3.554917 4.843472 11.456299 2.710672 40 H 7.576901 5.913536 5.371010 15.019911 4.726457 41 H 7.552291 5.230000 5.585983 13.925020 4.710789 42 H 6.364097 3.227623 2.151864 12.875491 3.923447 43 H 3.356001 7.346960 8.722697 7.733575 5.805944 44 H 7.160425 2.101056 2.149724 11.985738 4.924212 45 H 4.091255 8.422087 10.117343 5.633817 7.122779 46 H 2.466731 5.637859 7.807274 5.652150 4.733226 47 H 5.836249 9.788637 11.651563 3.490226 8.894081 48 H 4.853169 7.546214 9.733772 3.492944 7.143133 11 12 13 14 15 11 C 0.000000 12 C 2.549991 0.000000 13 C 2.526112 2.528919 0.000000 14 C 1.532099 3.909782 3.078694 0.000000 15 C 1.507281 2.896247 3.869144 2.494510 0.000000 16 C 3.170576 3.086950 1.393637 3.849698 4.491679 17 C 3.561855 3.642239 1.394819 3.622347 4.909065 18 C 3.672110 4.400771 5.887067 4.292234 2.217478 19 C 4.449650 4.387825 2.448799 4.871464 5.830583 20 C 4.739722 4.801806 2.438299 4.685495 6.164648 21 C 4.828439 2.528847 3.455284 6.032787 5.409159 22 C 3.915565 4.543232 6.178615 4.770764 2.436463 23 C 5.074299 5.076198 2.792982 5.197768 6.527164 24 C 4.939035 5.509438 7.016580 5.349814 3.585031 25 C 5.612391 3.474107 4.081610 6.530840 6.170693 26 C 6.159582 6.688898 8.322357 6.587757 4.722840 27 C 5.220178 5.693427 7.001693 5.434086 4.122842 28 C 7.352232 7.800459 9.418666 7.671671 5.972073 29 C 6.581365 6.962324 8.269291 6.701655 5.507663 30 C 7.534744 7.920643 9.396793 7.722486 6.301273 31 C 8.915358 9.243601 10.698097 9.036242 7.718542 32 H 1.093612 2.823991 2.631900 2.150829 2.110686 33 H 2.842616 1.091715 3.462039 4.179839 2.621745 34 H 2.744476 1.089072 2.865274 4.224177 3.062607 35 H 2.166132 4.185486 3.545730 1.090461 2.752189 36 H 2.171151 4.246329 2.708511 1.092587 3.446945 37 H 2.163985 4.705856 4.020419 1.092514 2.726487 38 H 3.223539 2.422172 2.716779 3.776175 3.753366 39 H 3.745366 3.883663 2.129430 3.618772 4.932825 40 H 5.164574 5.067091 3.424232 5.655802 6.474303 41 H 5.619453 5.710994 3.422453 5.384535 7.019908 42 H 4.984902 2.864761 3.750337 6.271297 5.561663 43 H 4.950732 5.414122 7.178008 5.814374 3.496226 44 H 6.468238 4.457182 4.879789 7.254526 7.021675 45 H 6.339890 6.908708 8.604507 6.863432 4.847460 46 H 4.573754 5.045871 6.138972 4.715048 3.719891 47 H 8.288985 8.727025 10.410791 8.629270 6.866871 48 H 7.047421 7.361637 8.504366 7.054201 6.140356 16 17 18 19 20 16 C 0.000000 17 C 2.369640 0.000000 18 C 6.627373 6.793810 0.000000 19 C 1.383762 2.782771 7.989032 0.000000 20 C 2.755638 1.390554 8.132408 2.424202 0.000000 21 C 3.501617 4.155269 6.828068 4.223835 4.788429 22 C 6.651653 7.277178 1.367456 8.006464 8.546548 23 C 2.365130 2.384419 8.632626 1.386071 1.385046 24 C 7.895940 7.765956 1.475717 9.249720 9.138856 25 C 4.673824 4.182644 7.306026 5.286655 4.844726 26 C 9.119989 9.130577 2.510402 10.485492 10.497898 27 C 8.066381 7.523081 2.483067 9.373347 8.901528 28 C 10.307846 10.118076 3.780712 11.666191 11.498426 29 C 9.384256 8.687850 3.762736 10.673105 10.054785 30 C 10.427991 9.922167 4.269936 11.753232 11.299790 31 C 11.775243 11.141202 5.705402 13.085521 12.508434 32 H 2.753712 3.842656 4.310585 3.980942 4.812363 33 H 4.137465 4.473502 3.607804 5.461388 5.725830 34 H 2.924816 4.164885 4.681861 4.205763 5.163427 35 H 4.575077 3.832469 4.105442 5.597510 4.991346 36 H 3.392160 2.997172 5.355242 4.177839 3.849248 37 H 4.569326 4.624287 4.322738 5.536321 5.579355 38 H 3.998045 2.880184 4.907596 5.047397 4.193902 39 H 3.349857 1.083014 6.583070 3.865740 2.146259 40 H 2.151716 3.865134 8.644385 1.082416 3.409398 41 H 3.838659 2.163399 8.899376 3.399197 1.083098 42 H 3.401639 4.639483 7.076957 4.051164 5.153512 43 H 7.568390 8.314286 2.211845 8.912834 9.570670 44 H 5.558404 4.721991 8.034365 6.054080 5.275263 45 H 9.259376 9.532669 2.740702 10.625307 10.872687 46 H 7.287681 6.550982 2.670781 8.552567 7.921152 47 H 11.248223 11.153708 4.655715 12.614190 12.531774 48 H 9.708825 8.757954 4.630042 10.943888 10.092686 21 22 23 24 25 21 C 0.000000 22 C 6.877575 0.000000 23 C 4.795354 8.840249 0.000000 24 C 7.829047 2.538749 9.780032 0.000000 25 C 2.089991 7.711237 5.337983 8.006822 0.000000 26 C 8.952847 3.033710 11.087556 1.400242 9.207633 27 C 7.896924 3.763410 9.716006 1.400046 7.712768 28 C 9.981089 4.413871 12.184967 2.421488 10.023897 29 C 9.042460 4.946734 10.945679 2.421421 8.665093 30 C 10.022690 5.209823 12.122420 2.794421 9.779035 31 C 11.253500 6.621405 13.393786 4.229910 10.857941 32 H 4.831907 4.222519 4.841464 5.693561 5.969965 33 H 3.240931 3.836299 6.112258 4.600645 3.883521 34 H 2.645659 4.503857 5.152153 5.938233 4.135592 35 H 6.340693 4.877192 5.742904 4.911744 6.511524 36 H 6.021845 5.792420 4.343323 6.409654 6.494777 37 H 6.910712 4.659344 5.958353 5.393098 7.551796 38 H 3.708360 5.652920 5.092574 5.579413 3.190172 39 H 4.608837 7.257021 3.370057 7.384656 4.201241 40 H 4.709396 8.511749 2.161039 9.969523 6.012309 41 H 5.597147 9.416694 2.143689 9.809012 5.324768 42 H 1.080351 6.922178 4.876476 8.197574 3.149394 43 H 7.615756 1.079835 9.810073 2.943403 8.515028 44 H 3.134036 8.550474 5.900693 8.599425 1.080328 45 H 9.169445 2.746862 11.342238 2.161780 9.649016 46 H 7.208747 4.023434 8.800272 2.145799 6.906279 47 H 10.881014 5.078126 13.181297 3.404488 10.985795 48 H 9.310316 5.885021 11.086330 3.404594 8.694723 26 27 28 29 30 26 C 0.000000 27 C 2.413314 0.000000 28 C 1.385552 2.788241 0.000000 29 C 2.787876 1.385984 2.425263 0.000000 30 C 2.408259 2.408411 1.399680 1.399147 0.000000 31 C 3.720326 3.721317 2.454049 2.454850 1.435490 32 H 6.805487 6.145053 8.074332 7.523468 8.389473 33 H 5.741441 4.807469 6.813375 6.044405 6.944265 34 H 7.004141 6.342108 8.209954 7.651080 8.495939 35 H 6.207240 4.750450 7.156879 5.930712 7.039451 36 H 7.668521 6.413403 8.735482 7.651276 8.729574 37 H 6.495148 5.648785 7.608168 6.895438 7.784420 38 H 6.938153 5.164931 7.777098 6.239020 7.474827 39 H 8.777576 6.964026 9.657390 8.036205 9.329369 40 H 11.147390 10.200649 12.376803 11.527623 12.552432 41 H 11.190730 9.444576 12.118652 10.519344 11.814847 42 H 9.253206 8.431845 10.364037 9.635380 10.538622 43 H 2.931718 4.299822 4.260709 5.300991 5.285497 44 H 9.803637 8.155110 10.512471 8.988083 10.140832 45 H 1.084394 3.401710 2.132144 3.872103 3.385394 46 H 3.391580 1.083543 3.871719 2.147180 3.394374 47 H 2.147334 3.872223 1.084003 3.406966 2.156698 48 H 3.871949 2.147902 3.406938 1.084082 2.155972 31 32 33 34 35 31 C 0.000000 32 H 9.796127 0.000000 33 H 8.257897 3.317143 0.000000 34 H 9.859845 2.596231 1.778825 0.000000 35 H 8.288639 3.058579 4.272297 4.725533 0.000000 36 H 10.016674 2.494683 4.740942 4.534355 1.776169 37 H 9.103232 2.476337 4.895648 4.856632 1.774563 38 H 8.640754 4.034790 2.565357 3.477722 3.474151 39 H 10.479530 4.295458 4.508507 4.620771 3.509398 40 H 13.911387 4.513907 6.141379 4.680438 6.475847 41 H 12.960027 5.786802 6.573789 6.164173 5.544601 42 H 11.817916 4.753993 3.635215 2.542048 6.738782 43 H 6.625894 5.158476 4.667619 5.278283 5.935327 44 H 11.124297 6.907250 4.773336 5.187194 7.119398 45 H 4.584145 6.831872 5.999427 7.058528 6.641807 46 H 4.599186 5.581781 4.261905 5.807292 3.944623 47 H 2.674579 8.949955 7.729224 9.068738 8.158354 48 H 2.675617 8.054320 6.494639 8.154621 6.174315 36 37 38 39 40 36 H 0.000000 37 H 1.772748 0.000000 38 H 3.974327 4.811629 0.000000 39 H 3.131449 4.675173 2.403453 0.000000 40 H 4.990500 6.194879 6.023805 4.948077 0.000000 41 H 4.508621 6.276245 4.742644 2.495718 4.297128 42 H 6.248298 7.042252 4.524605 5.263595 4.304676 43 H 6.831590 5.626528 6.641245 8.315140 9.350595 44 H 7.181983 8.308325 3.714578 4.577590 6.810292 45 H 7.951475 6.660521 7.492066 9.290138 11.199532 46 H 5.617219 5.089110 4.206169 5.936198 9.432086 47 H 9.705336 8.496254 8.823710 10.718661 13.287656 48 H 7.919025 7.340835 6.293459 8.001026 11.855634 41 42 43 44 45 41 H 0.000000 42 H 6.052507 0.000000 43 H 10.459894 7.592328 0.000000 44 H 5.556727 4.165046 9.357208 0.000000 45 H 11.634887 9.347648 2.297416 10.326580 0.000000 46 H 8.420482 7.812658 4.764725 7.319066 4.293870 47 H 13.172151 11.217471 4.718732 11.484315 2.456165 48 H 10.454547 9.997032 6.317015 8.894504 4.956143 46 47 48 46 H 0.000000 47 H 4.955707 0.000000 48 H 2.480030 4.301466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833050 0.0628109 0.0597462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7407357037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.6985931653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000007 0.000021 -0.000006 Rot= 1.000000 0.000015 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193015 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 -0.000004376 -0.000006168 -0.000013109 2 9 0.000000946 -0.000001754 -0.000000324 3 9 -0.000008931 0.000000521 -0.000001679 4 8 0.000000411 0.000004310 -0.000004429 5 7 0.000004116 0.000012765 0.000024396 6 7 0.000002355 -0.000007164 0.000007130 7 7 -0.000003327 -0.000005461 -0.000008869 8 7 0.000012366 -0.000003532 0.000002908 9 7 -0.000012723 -0.000009138 0.000000797 10 6 -0.000002408 -0.000005946 0.000008584 11 6 0.000001772 0.000010009 -0.000003988 12 6 -0.000003013 -0.000004929 -0.000009067 13 6 -0.000003754 0.000001176 -0.000009088 14 6 -0.000002077 0.000000418 -0.000005448 15 6 0.000001993 0.000003129 0.000009120 16 6 0.000007503 -0.000000263 0.000008285 17 6 0.000005372 0.000004136 0.000004391 18 6 -0.000003385 -0.000000455 -0.000005079 19 6 -0.000009317 0.000000602 -0.000008052 20 6 -0.000008801 -0.000001217 0.000001419 21 6 -0.000007298 -0.000017564 -0.000013201 22 6 0.000004081 0.000001301 0.000001961 23 6 0.000016404 0.000003932 0.000002823 24 6 0.000004462 -0.000002435 -0.000002092 25 6 -0.000002331 0.000004091 0.000012015 26 6 0.000002207 0.000003094 -0.000008946 27 6 -0.000001901 0.000003856 0.000000490 28 6 -0.000012442 -0.000002824 -0.000003943 29 6 0.000002920 -0.000004072 0.000008552 30 6 -0.000002446 -0.000005021 -0.000005135 31 6 0.000018370 0.000020589 0.000000402 32 1 0.000003444 -0.000007377 0.000002107 33 1 0.000002075 -0.000001905 -0.000000667 34 1 -0.000001843 0.000000180 0.000002037 35 1 -0.000001346 0.000001241 0.000000657 36 1 -0.000002241 0.000001115 -0.000003389 37 1 0.000000254 -0.000000485 -0.000005040 38 1 0.000003541 0.000004357 0.000001165 39 1 -0.000000446 0.000002070 0.000001540 40 1 0.000002472 -0.000001172 0.000000477 41 1 -0.000000287 0.000003509 0.000001443 42 1 -0.000002932 0.000004109 0.000006050 43 1 0.000001783 -0.000001723 -0.000002480 44 1 -0.000001559 0.000002301 0.000005591 45 1 -0.000000240 -0.000005052 0.000002927 46 1 -0.000001392 0.000000810 -0.000001462 47 1 0.000002211 -0.000001506 -0.000000352 48 1 -0.000000240 0.000003542 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024396 RMS 0.000006148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014366 RMS 0.000003101 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= -9.63D-09 DEPred=-1.43D-08 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.94D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00316 0.00492 0.00569 0.00699 Eigenvalues --- 0.00791 0.00978 0.01279 0.01507 0.01633 Eigenvalues --- 0.01727 0.01795 0.01818 0.02028 0.02098 Eigenvalues --- 0.02100 0.02152 0.02159 0.02180 0.02189 Eigenvalues --- 0.02192 0.02207 0.02214 0.02217 0.02219 Eigenvalues --- 0.02247 0.02257 0.02278 0.02287 0.02295 Eigenvalues --- 0.02423 0.02488 0.02501 0.02605 0.02802 Eigenvalues --- 0.03790 0.04277 0.04920 0.05086 0.05480 Eigenvalues --- 0.05621 0.05685 0.05817 0.05943 0.06542 Eigenvalues --- 0.07264 0.07920 0.08365 0.09285 0.12733 Eigenvalues --- 0.14795 0.15720 0.15928 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16037 0.16079 0.16160 0.16378 0.17111 Eigenvalues --- 0.17671 0.19194 0.20940 0.22008 0.22318 Eigenvalues --- 0.22809 0.23372 0.23642 0.24008 0.24150 Eigenvalues --- 0.24257 0.24675 0.24874 0.24951 0.24993 Eigenvalues --- 0.25035 0.25214 0.25877 0.26077 0.26925 Eigenvalues --- 0.27384 0.28993 0.29383 0.30195 0.30625 Eigenvalues --- 0.31425 0.32792 0.33237 0.33735 0.34511 Eigenvalues --- 0.34569 0.34583 0.34674 0.34910 0.35128 Eigenvalues --- 0.35477 0.35490 0.35519 0.35581 0.35648 Eigenvalues --- 0.35730 0.35780 0.35980 0.36057 0.36151 Eigenvalues --- 0.36367 0.39752 0.40396 0.41962 0.42581 Eigenvalues --- 0.43083 0.43890 0.45259 0.46100 0.46541 Eigenvalues --- 0.46749 0.47034 0.47613 0.47654 0.47809 Eigenvalues --- 0.48358 0.48756 0.49349 0.49765 0.52583 Eigenvalues --- 0.53134 0.53730 0.55275 0.56706 0.61027 Eigenvalues --- 0.62423 0.65456 1.29453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.31047071D-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: 1.40228 -0.40228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022120 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29944 -0.00001 0.00002 -0.00001 0.00001 3.29944 R2 3.24317 0.00000 -0.00000 0.00001 0.00000 3.24317 R3 2.55690 0.00000 0.00001 0.00000 0.00001 2.55691 R4 2.53277 0.00001 -0.00000 0.00001 0.00001 2.53278 R5 2.65658 0.00001 -0.00001 0.00001 0.00000 2.65658 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55722 0.00001 -0.00001 0.00001 -0.00000 2.55722 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00001 2.45031 R11 2.60594 -0.00001 0.00001 -0.00001 0.00001 2.60594 R12 2.49824 0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49962 -0.00001 0.00000 -0.00001 -0.00000 2.49962 R14 2.56084 -0.00001 0.00001 -0.00001 -0.00000 2.56084 R15 2.19170 -0.00001 0.00000 -0.00001 -0.00001 2.19169 R16 2.94533 0.00000 0.00001 -0.00000 0.00000 2.94533 R17 2.92707 -0.00001 0.00000 -0.00001 -0.00001 2.92706 R18 2.90265 -0.00000 0.00000 -0.00001 -0.00001 2.90264 R19 2.89525 0.00000 -0.00001 0.00001 -0.00000 2.89524 R20 2.84835 0.00000 -0.00001 0.00000 -0.00000 2.84834 R21 2.06663 0.00000 0.00000 0.00001 0.00001 2.06663 R22 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63359 -0.00000 -0.00001 -0.00000 -0.00001 2.63358 R25 2.63583 -0.00000 0.00001 -0.00000 0.00000 2.63583 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06469 0.00000 0.00000 0.00000 0.00001 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61493 0.00000 0.00001 0.00001 0.00001 2.61494 R30 2.62777 0.00000 -0.00001 0.00000 -0.00000 2.62776 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00001 0.00000 -0.00001 2.58411 R33 2.78870 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61929 -0.00000 -0.00001 -0.00001 -0.00001 2.61928 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61736 -0.00000 0.00001 -0.00000 0.00000 2.61736 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64607 -0.00000 -0.00000 -0.00001 -0.00001 2.64606 R41 2.64570 -0.00000 -0.00001 -0.00000 -0.00001 2.64570 R42 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61831 -0.00001 0.00001 -0.00001 0.00000 2.61832 R44 2.04921 0.00001 0.00000 0.00001 0.00001 2.04922 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04760 0.00000 0.00000 0.00000 0.00001 2.04760 R47 2.64501 -0.00000 -0.00001 -0.00000 -0.00001 2.64500 R48 2.04847 0.00000 -0.00000 0.00000 0.00000 2.04847 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71268 0.00001 0.00000 0.00001 0.00001 2.71270 A1 1.56120 0.00000 -0.00000 0.00000 -0.00000 1.56120 A2 1.87581 0.00000 0.00002 0.00002 0.00004 1.87585 A3 2.09717 -0.00001 -0.00001 -0.00002 -0.00003 2.09715 A4 1.91062 0.00000 0.00001 -0.00000 0.00000 1.91062 A5 2.26833 0.00000 0.00001 0.00001 0.00001 2.26834 A6 1.95314 0.00000 -0.00000 0.00001 0.00000 1.95314 A7 1.79162 -0.00000 0.00000 -0.00001 -0.00000 1.79161 A8 1.79070 0.00001 0.00000 -0.00000 0.00000 1.79070 A9 1.87537 -0.00000 -0.00000 -0.00000 -0.00000 1.87536 A10 1.90163 -0.00000 0.00000 0.00001 0.00001 1.90164 A11 1.92967 0.00000 -0.00000 0.00002 0.00002 1.92968 A12 1.92485 0.00001 -0.00000 0.00001 0.00001 1.92485 A13 1.90989 0.00000 -0.00000 -0.00000 -0.00001 1.90988 A14 1.92197 -0.00001 0.00001 -0.00004 -0.00003 1.92194 A15 1.94433 -0.00001 0.00000 -0.00002 -0.00002 1.94431 A16 1.95973 0.00000 -0.00001 0.00001 -0.00000 1.95973 A17 1.85627 0.00001 -0.00000 0.00003 0.00002 1.85629 A18 1.92533 0.00001 0.00000 0.00002 0.00002 1.92535 A19 1.89981 -0.00000 0.00000 -0.00001 -0.00001 1.89980 A20 1.87488 -0.00000 0.00001 -0.00002 -0.00001 1.87487 A21 1.93260 -0.00001 0.00001 -0.00000 0.00001 1.93261 A22 1.89725 0.00000 -0.00001 0.00001 -0.00001 1.89724 A23 1.87835 -0.00000 0.00001 -0.00002 -0.00001 1.87834 A24 1.89881 0.00000 0.00001 0.00000 0.00001 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 -0.00000 1.94828 A26 1.90781 0.00000 -0.00000 0.00001 0.00000 1.90781 A27 2.14580 -0.00001 0.00002 -0.00003 -0.00001 2.14579 A28 2.10615 0.00001 -0.00001 0.00002 0.00001 2.10616 A29 2.03123 0.00000 -0.00001 0.00001 -0.00000 2.03123 A30 1.92396 -0.00000 0.00000 -0.00001 -0.00000 1.92396 A31 1.92870 -0.00000 0.00001 -0.00000 0.00001 1.92871 A32 1.91889 0.00000 0.00000 0.00001 0.00002 1.91890 A33 1.90070 0.00000 -0.00000 -0.00000 -0.00000 1.90069 A34 1.89826 -0.00000 -0.00001 -0.00000 -0.00001 1.89825 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89270 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-3.13863 0.00000 -0.00000 0.00001 0.00001 -3.13862 D115 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D116 0.00094 0.00000 -0.00000 0.00001 0.00001 0.00095 D117 -0.00152 -0.00000 0.00001 -0.00002 -0.00001 -0.00153 D118 -3.14013 -0.00000 0.00002 -0.00003 -0.00001 -3.14014 D119 3.13332 -0.00000 -0.00000 -0.00000 -0.00000 3.13332 D120 -0.00529 -0.00000 0.00001 -0.00001 -0.00001 -0.00529 D121 0.00346 0.00000 -0.00001 0.00002 0.00001 0.00347 D122 -3.14111 0.00000 -0.00002 0.00003 0.00001 -3.14110 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D124 -0.00128 0.00000 -0.00001 0.00001 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000996 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-8.253534D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757825 -1.710413 2.595198 2 9 0 -3.549945 -0.978206 1.772196 3 9 0 -6.993087 -0.952364 -1.392398 4 8 0 -0.814880 0.230273 -1.271314 5 7 0 -2.110202 2.017356 0.699416 6 7 0 1.553211 -1.056635 0.251064 7 7 0 -1.843032 2.724509 -0.422975 8 7 0 -3.649682 3.571173 0.628511 9 7 0 8.624567 1.003686 -1.667196 10 6 0 -1.512307 -0.225002 -0.138794 11 6 0 -0.880009 -1.585446 0.283863 12 6 0 -1.358495 0.815103 0.998625 13 6 0 -2.998299 -0.432475 -0.467615 14 6 0 -0.817005 -2.562697 -0.894413 15 6 0 0.486820 -1.414853 0.895881 16 6 0 -3.943245 -0.794329 0.490686 17 6 0 -3.470539 -0.256827 -1.768254 18 6 0 2.655258 -0.987966 1.077160 19 6 0 -5.286965 -0.974895 0.213868 20 6 0 -4.810234 -0.428039 -2.099228 21 6 0 -3.193580 2.528367 1.302433 22 6 0 2.412421 -1.306186 2.384711 23 6 0 -5.696766 -0.784093 -1.096411 24 6 0 3.949610 -0.574718 0.501308 25 6 0 -2.793041 3.643844 -0.419001 26 6 0 5.148021 -0.722509 1.210275 27 6 0 3.984049 -0.019389 -0.783427 28 6 0 6.352144 -0.316262 0.658181 29 6 0 5.183085 0.388323 -1.346490 30 6 0 6.372910 0.242651 -0.624890 31 6 0 7.618190 0.663404 -1.201864 32 1 0 -1.534076 -2.002865 1.054545 33 1 0 -0.303097 1.077075 1.095326 34 1 0 -1.721804 0.427128 1.949183 35 1 0 -0.154888 -2.176285 -1.669906 36 1 0 -1.811701 -2.712810 -1.320791 37 1 0 -0.436150 -3.529434 -0.556835 38 1 0 -1.005370 1.178710 -1.369868 39 1 0 -2.755984 0.014976 -2.535359 40 1 0 -5.984633 -1.252265 0.993577 41 1 0 -5.164736 -0.289296 -3.113219 42 1 0 -3.601504 2.117827 2.214692 43 1 0 3.096763 -1.312940 3.219981 44 1 0 -2.862593 4.390944 -1.196247 45 1 0 5.149588 -1.169746 2.198150 46 1 0 3.056818 0.089649 -1.333358 47 1 0 7.276058 -0.435308 1.212505 48 1 0 5.202113 0.820071 -2.340707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446385 0.000000 3 F 8.749411 4.676596 0.000000 4 O 4.603214 4.266610 6.291544 0.000000 5 N 5.071078 3.492436 6.085843 2.958936 0.000000 6 N 2.560280 5.325617 8.703508 3.095420 4.803232 7 N 5.961742 4.630597 6.401737 2.828071 1.353221 8 N 7.154658 4.691994 5.977024 4.775672 2.188464 9 N 9.349865 12.805314 15.742070 9.479349 11.039187 10 C 3.851579 2.893297 5.669173 1.405803 2.467437 11 C 2.835558 3.116478 6.370272 2.391579 3.829653 12 C 3.661433 2.935443 6.370993 2.406277 1.449138 13 C 5.012227 2.370421 4.133260 2.419190 2.855232 14 C 3.922227 4.134051 6.401964 2.818287 5.018918 15 C 1.745990 4.153801 7.835759 3.016222 4.308501 16 C 5.231466 1.353057 3.587829 3.733781 3.362913 17 C 6.247535 3.614067 3.610177 2.745313 3.621025 18 C 2.535079 6.244015 9.959445 4.363633 5.646615 19 C 6.538441 2.333588 2.343384 4.863922 4.391030 20 C 7.394958 4.108398 2.353587 4.132997 4.593750 21 C 5.937348 3.555802 5.814967 4.190897 1.341070 22 C 1.716214 6.002712 10.141761 5.112993 5.860057 23 C 7.493183 3.588234 1.340288 4.989222 4.892499 24 C 3.982672 7.617171 11.111767 5.146899 6.593893 25 C 7.096627 5.170841 6.301826 4.036338 2.088681 26 C 4.708268 8.719848 12.419067 6.528573 7.774937 27 C 4.968218 8.013215 11.033531 4.830123 6.594471 28 C 6.082113 9.986520 13.516830 7.442305 8.778313 29 C 6.286854 9.373336 12.249845 6.000518 7.748001 30 C 6.761110 10.281029 13.441242 7.216810 8.767357 31 C 8.192515 11.673352 14.701578 8.444471 10.004482 32 H 2.777040 2.372483 6.073868 3.303600 4.076790 33 H 3.338452 3.901840 7.420469 2.565148 2.075211 34 H 3.336912 2.312658 6.391837 3.351546 2.059513 35 H 4.386479 4.980951 6.952406 2.527051 5.198420 36 H 4.789806 3.949293 5.472755 3.107707 5.152166 37 H 3.830108 4.650685 7.094566 3.845688 5.928533 38 H 5.213218 4.582545 6.355685 0.972384 2.491168 39 H 6.453405 4.491305 4.493901 2.326380 3.858799 40 H 6.945202 2.570810 2.607641 5.835580 5.078205 41 H 8.347594 5.191284 2.596874 4.752242 5.402500 42 H 5.814117 3.127920 5.825805 4.845654 2.128411 43 H 2.453359 6.810789 11.099960 6.152575 6.675073 44 H 8.044193 6.173483 6.756508 4.637881 3.129465 45 H 4.442697 8.712061 12.664274 7.040747 8.068976 46 H 4.894808 7.377947 10.103952 3.874748 5.877611 47 H 6.784180 10.854047 14.514178 8.489737 9.714973 48 H 7.107616 9.836071 12.359762 6.139680 8.009107 6 7 8 9 10 6 N 0.000000 7 N 5.126973 0.000000 8 N 6.973462 2.255316 0.000000 9 N 7.611092 10.680822 12.748312 0.000000 10 C 3.200157 2.981569 4.423582 10.324821 0.000000 11 C 2.490236 4.472443 5.863496 10.042271 1.558604 12 C 3.541227 2.429312 3.603116 10.334588 1.548935 13 C 4.649980 3.362020 4.201784 11.772534 1.536014 14 C 3.032864 5.406434 6.925873 10.122231 2.553276 15 C 1.296649 4.929696 6.484025 8.868011 2.546135 16 C 5.507926 4.198558 4.377531 12.877858 2.574846 17 C 5.473153 3.653344 4.519973 12.161032 2.547710 18 C 1.379006 6.022249 7.793542 6.865189 4.407863 19 C 6.840766 5.094294 4.849675 14.176880 3.864550 20 C 6.812667 4.642485 4.978065 13.517780 3.841984 21 C 6.040666 2.199883 1.322741 12.280552 3.533391 22 C 2.313648 6.499114 7.976337 7.768155 4.789627 23 C 7.379169 5.255004 5.112166 14.443771 4.328892 24 C 2.457152 6.730075 8.657589 5.389712 5.510406 25 C 6.436878 1.322010 1.355137 11.785169 4.084944 26 C 3.735557 7.963935 9.806821 4.831766 6.813771 27 C 2.838137 6.450874 8.553336 4.833440 5.537848 28 C 4.872746 8.807730 10.730777 3.509067 7.905258 29 C 4.220909 7.461700 9.594214 3.510744 6.831031 30 C 5.068031 8.584992 10.634962 2.595291 7.914015 31 C 6.469428 9.714398 11.780082 1.159794 9.235007 32 H 3.327503 4.962518 5.977223 10.938248 2.141338 33 H 2.951505 2.718580 4.199770 9.345593 2.163481 34 H 3.976291 3.304510 3.917385 10.975337 2.197455 35 H 2.803809 5.331271 7.108416 9.337616 2.827436 36 H 4.066482 5.511034 6.831281 11.083684 2.770549 37 H 3.274904 6.411633 7.883556 10.192089 3.500306 38 H 3.764376 1.996942 4.087761 9.636116 1.934668 39 H 5.242296 3.554887 4.843068 11.456361 2.710691 40 H 7.576853 5.913900 5.371296 15.019912 4.726439 41 H 7.552352 5.230119 5.585620 13.925073 4.710793 42 H 6.364286 3.227626 2.151860 12.875837 3.923326 43 H 3.355996 7.346679 8.722660 7.733555 5.805902 44 H 7.160318 2.101062 2.149716 11.985414 4.924271 45 H 4.091194 8.422129 10.117670 5.633843 7.122830 46 H 2.466818 5.637358 7.806861 5.652145 4.733169 47 H 5.836214 9.788618 11.651813 3.490252 8.894133 48 H 4.853224 7.545770 9.733401 3.492925 7.143111 11 12 13 14 15 11 C 0.000000 12 C 2.549994 0.000000 13 C 2.526106 2.528887 0.000000 14 C 1.532098 3.909775 3.078643 0.000000 15 C 1.507279 2.896281 3.869139 2.494525 0.000000 16 C 3.170498 3.086941 1.393630 3.849545 4.491626 17 C 3.561918 3.642168 1.394821 3.622413 4.909107 18 C 3.672113 4.400845 5.887071 4.292259 2.217480 19 C 4.449599 4.387803 2.448803 4.871339 5.830549 20 C 4.739766 4.801729 2.438296 4.685533 6.164678 21 C 4.828411 2.528855 3.455110 6.032675 5.409215 22 C 3.915564 4.543226 6.178594 4.770814 2.436465 23 C 5.074295 5.076140 2.792981 5.197721 6.527160 24 C 4.939036 5.509529 7.016586 5.349834 3.585029 25 C 5.612413 3.474099 4.081773 6.530841 6.170641 26 C 6.159549 6.689080 8.322377 6.587681 4.722815 27 C 5.220221 5.693406 7.001682 5.434230 4.122864 28 C 7.352210 7.800632 9.418689 7.671618 5.972054 29 C 6.581408 6.962326 8.269291 6.701789 5.507684 30 C 7.534759 7.920740 9.396812 7.722531 6.301279 31 C 8.915385 9.243703 10.698126 9.036302 7.718557 32 H 1.093615 2.823987 2.631928 2.150823 2.110676 33 H 2.842590 1.091717 3.462028 4.179845 2.621727 34 H 2.744515 1.089072 2.865182 4.224186 3.062737 35 H 2.166127 4.185467 3.545611 1.090460 2.752241 36 H 2.171155 4.246323 2.708478 1.092590 3.446959 37 H 2.163995 4.705867 4.020413 1.092515 2.726484 38 H 3.223523 2.422121 2.716936 3.776197 3.753241 39 H 3.745483 3.883584 2.129435 3.618941 4.932909 40 H 5.164483 5.067069 3.424227 5.655627 6.474232 41 H 5.619524 5.710904 3.422451 5.384628 7.019960 42 H 4.984863 2.864785 3.750022 6.271145 5.561787 43 H 4.950733 5.414084 7.177977 5.814439 3.496231 44 H 6.468276 4.457176 4.880030 7.254561 7.021598 45 H 6.339822 6.908953 8.604530 6.863271 4.847411 46 H 4.573833 5.045732 6.138937 4.715306 3.719935 47 H 8.288946 8.727244 10.410822 8.629169 6.866842 48 H 7.047488 7.361572 8.504357 7.054408 6.140388 16 17 18 19 20 16 C 0.000000 17 C 2.369635 0.000000 18 C 6.627344 6.793846 0.000000 19 C 1.383769 2.782774 7.989014 0.000000 20 C 2.755630 1.390553 8.132437 2.424198 0.000000 21 C 3.501604 4.154892 6.828195 4.223751 4.788026 22 C 6.651602 7.277190 1.367452 8.006426 8.546554 23 C 2.365125 2.384422 8.632629 1.386064 1.385048 24 C 7.895917 7.765989 1.475712 9.249707 9.138882 25 C 4.674171 4.182669 7.305896 5.287053 4.844839 26 C 9.119982 9.130612 2.510389 10.485488 10.497921 27 C 8.066343 7.523108 2.483065 9.373329 8.901558 28 C 10.307844 10.118114 3.780701 11.666194 11.498456 29 C 9.384230 8.687883 3.762733 10.673098 10.054824 30 C 10.427986 9.922210 4.269933 11.753238 11.299832 31 C 11.775248 11.141254 5.705406 13.085539 12.508486 32 H 2.753650 3.842751 4.310575 3.980909 4.812439 33 H 4.137441 4.473486 3.607851 5.461363 5.725804 34 H 2.924716 4.164758 4.682050 4.205634 5.163268 35 H 4.574889 3.832432 4.105533 5.597335 4.991285 36 H 3.391976 2.997302 5.355276 4.177677 3.849330 37 H 4.569225 4.624393 4.322708 5.536249 5.579447 38 H 3.998206 2.880371 4.907406 5.047602 4.194114 39 H 3.349853 1.083012 6.583139 3.865742 2.146256 40 H 2.151713 3.865136 8.644337 1.082414 3.409399 41 H 3.838650 2.163397 8.899422 3.399190 1.083097 42 H 3.401416 4.638964 7.077217 4.050803 5.152898 43 H 7.568336 8.314284 2.211835 8.912793 9.570665 44 H 5.558832 4.722136 8.034160 6.054604 5.275536 45 H 9.259373 9.532701 2.740684 10.625299 10.872702 46 H 7.287621 6.550997 2.670786 8.552536 7.921178 47 H 11.248230 11.153750 4.655700 12.614198 12.531803 48 H 9.708792 8.757985 4.630041 10.943880 10.092729 21 22 23 24 25 21 C 0.000000 22 C 6.877672 0.000000 23 C 4.795078 8.840232 0.000000 24 C 7.829183 2.538741 9.780037 0.000000 25 C 2.089989 7.711059 5.338270 8.006659 0.000000 26 C 8.953156 3.033725 11.087560 1.400237 9.207608 27 C 7.896850 3.763371 9.716013 1.400043 7.712395 28 C 9.981374 4.413873 12.184978 2.421483 10.023831 29 C 9.042406 4.946697 10.945696 2.421419 8.664712 30 C 10.022814 5.209805 12.122442 2.794422 9.778812 31 C 11.253620 6.621392 13.393820 4.229919 10.857699 32 H 4.831922 4.222504 4.841488 5.693548 5.970063 33 H 3.240993 3.836207 6.112227 4.600739 3.883466 34 H 2.645678 4.503985 5.151991 5.938433 4.135590 35 H 6.340520 4.877301 5.742778 4.911832 6.511414 36 H 6.021696 5.792456 4.343273 6.409696 6.494868 37 H 6.910662 4.659387 5.958365 5.393043 7.551811 38 H 3.708238 5.652687 5.092796 5.579215 3.190110 39 H 4.608391 7.257063 3.370057 7.384719 4.201075 40 H 4.709410 8.511679 2.161041 9.969483 6.012780 41 H 5.596664 9.416719 2.143688 9.809056 5.324785 42 H 1.080352 6.922432 4.875927 8.197854 3.149393 43 H 7.615842 1.079836 9.810049 2.943382 8.514792 44 H 3.134031 8.550223 5.901145 8.599163 1.080328 45 H 9.169886 2.746909 11.342233 2.161776 9.649119 46 H 7.208482 4.023386 8.800272 2.145801 6.905736 47 H 10.881396 5.078136 13.181309 3.404481 10.985811 48 H 9.310124 5.884975 11.086351 3.404592 8.694202 26 27 28 29 30 26 C 0.000000 27 C 2.413308 0.000000 28 C 1.385553 2.788233 0.000000 29 C 2.787871 1.385986 2.425252 0.000000 30 C 2.408260 2.408413 1.399674 1.399146 0.000000 31 C 3.720336 3.721327 2.454055 2.454856 1.435498 32 H 6.805438 6.145082 8.074293 7.523497 8.389474 33 H 5.741638 4.807450 6.813569 6.044423 6.944385 34 H 7.004438 6.342184 8.210235 7.651174 8.496133 35 H 6.207234 4.750668 7.156895 5.930917 7.039564 36 H 7.668463 6.413579 8.735454 7.651453 8.729656 37 H 6.494958 5.648887 7.608001 6.895519 7.784379 38 H 6.938011 5.164655 7.776950 6.238769 7.474638 39 H 8.777639 6.964086 9.657454 8.036269 9.329438 40 H 11.147358 10.200605 12.376780 11.527592 12.552413 41 H 11.190765 9.444630 12.118693 10.519405 11.814906 42 H 9.253677 8.431905 10.364489 9.635466 10.538901 43 H 2.931755 4.299747 4.260715 5.300915 5.285455 44 H 9.803503 8.154629 10.512282 8.987574 10.140478 45 H 1.084399 3.401706 2.132154 3.872102 3.385401 46 H 3.391577 1.083546 3.871714 2.147182 3.394378 47 H 2.147331 3.872216 1.084003 3.406958 2.156694 48 H 3.871943 2.147904 3.406927 1.084082 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.258026 3.317078 0.000000 34 H 9.860041 2.596245 1.778829 0.000000 35 H 8.288766 3.058573 4.272333 4.725547 0.000000 36 H 10.016776 2.494658 4.740964 4.534316 1.776167 37 H 9.103205 2.476368 4.895638 4.856688 1.774555 38 H 8.640576 4.034815 2.565288 3.477680 3.474095 39 H 10.479606 4.295597 4.508501 4.620662 3.509463 40 H 13.911381 4.513820 6.141338 4.680305 6.475637 41 H 12.960096 5.786905 6.573762 6.164004 5.544588 42 H 11.818195 4.753978 3.635331 2.542091 6.738595 43 H 6.625854 5.158467 4.667481 5.278385 5.935452 44 H 11.123911 6.907375 4.773265 5.187193 7.119306 45 H 4.584160 6.831786 5.999684 7.058897 6.641721 46 H 4.599196 5.581846 4.261754 5.807253 3.944969 47 H 2.674584 8.949897 7.729465 9.069070 8.158325 48 H 2.675618 8.054375 6.494591 8.154642 6.174592 36 37 38 39 40 36 H 0.000000 37 H 1.772750 0.000000 38 H 3.974482 4.811616 0.000000 39 H 3.131718 4.675363 2.403600 0.000000 40 H 4.990275 6.194751 6.024000 4.948077 0.000000 41 H 4.508776 6.276393 4.742851 2.495714 4.297128 42 H 6.248047 7.042186 4.524480 5.263067 4.304410 43 H 6.831637 5.626603 6.640973 8.315163 9.350524 44 H 7.182145 8.308361 3.714548 4.577520 6.810894 45 H 7.951324 6.660222 7.491963 9.290196 11.199495 46 H 5.617510 5.089359 4.205800 5.936248 9.432030 47 H 9.705255 8.496019 8.823591 10.718727 13.287637 48 H 7.919285 7.341008 6.293171 8.001086 11.855603 41 42 43 44 45 41 H 0.000000 42 H 6.051823 0.000000 43 H 10.459905 7.592598 0.000000 44 H 5.556913 4.165040 9.356884 0.000000 45 H 11.634909 9.348263 2.297550 10.326580 0.000000 46 H 8.420537 7.812516 4.764634 7.318426 4.293869 47 H 13.172189 11.218032 4.718761 11.484208 2.456170 48 H 10.454617 9.996974 6.316920 8.893841 4.956143 46 47 48 46 H 0.000000 47 H 4.955703 0.000000 48 H 2.480032 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833054 0.0628113 0.0597457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7410082831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.6988657131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000015 -0.000020 -0.000011 Rot= 1.000000 0.000010 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193016 A.U. after 5 cycles NFock= 5 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 -0.000006012 0.000000580 -0.000011033 2 9 -0.000002121 -0.000001569 -0.000002551 3 9 -0.000005320 0.000000738 -0.000000237 4 8 0.000000507 0.000003201 -0.000003726 5 7 0.000004041 0.000000281 0.000015088 6 7 0.000006077 -0.000001062 0.000004079 7 7 0.000003396 0.000004355 -0.000002351 8 7 0.000010175 -0.000004072 0.000001667 9 7 -0.000008149 0.000001739 0.000003181 10 6 -0.000002828 -0.000005600 0.000010004 11 6 -0.000000100 0.000006019 -0.000002452 12 6 -0.000004403 -0.000003610 -0.000005718 13 6 -0.000002057 0.000003052 -0.000014758 14 6 -0.000000695 -0.000002109 -0.000007472 15 6 0.000002183 -0.000003970 0.000009522 16 6 0.000001218 -0.000002078 0.000013020 17 6 0.000004591 0.000003558 0.000005729 18 6 -0.000008695 0.000000900 -0.000007647 19 6 -0.000001259 0.000000626 -0.000002396 20 6 -0.000008247 -0.000000105 0.000001831 21 6 -0.000002127 -0.000010386 -0.000003489 22 6 0.000006176 -0.000004951 0.000003349 23 6 0.000010877 0.000004035 -0.000002915 24 6 0.000003074 -0.000000071 -0.000000840 25 6 -0.000009523 0.000001720 0.000006030 26 6 0.000004988 0.000000588 -0.000004913 27 6 -0.000001987 0.000003364 -0.000004536 28 6 -0.000009399 -0.000002814 0.000001463 29 6 0.000001286 -0.000002233 0.000007351 30 6 -0.000000380 0.000004319 -0.000004286 31 6 0.000009890 -0.000000511 -0.000004373 32 1 0.000003858 -0.000004514 -0.000000390 33 1 0.000000607 -0.000000779 -0.000000275 34 1 -0.000000248 -0.000001325 0.000001708 35 1 -0.000000494 0.000001607 -0.000000384 36 1 -0.000000752 0.000001914 -0.000002071 37 1 -0.000000581 0.000000448 -0.000003972 38 1 0.000000459 0.000002883 0.000001730 39 1 0.000001633 0.000002224 0.000001082 40 1 0.000000915 -0.000001407 0.000000352 41 1 -0.000000526 0.000003371 0.000000694 42 1 -0.000002198 0.000003732 0.000005224 43 1 0.000001488 -0.000002641 -0.000002520 44 1 -0.000000357 0.000001940 0.000004885 45 1 -0.000000019 -0.000004070 0.000000022 46 1 -0.000000120 0.000000549 -0.000000492 47 1 0.000001922 -0.000001390 -0.000000594 48 1 -0.000000765 0.000003523 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015088 RMS 0.000004550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008777 RMS 0.000002182 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= -9.16D-09 DEPred=-8.25D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.15D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00321 0.00418 0.00542 0.00699 Eigenvalues --- 0.00786 0.00983 0.01283 0.01514 0.01626 Eigenvalues --- 0.01781 0.01797 0.01813 0.02071 0.02098 Eigenvalues --- 0.02100 0.02152 0.02159 0.02181 0.02190 Eigenvalues --- 0.02192 0.02207 0.02212 0.02217 0.02218 Eigenvalues --- 0.02247 0.02255 0.02278 0.02287 0.02299 Eigenvalues --- 0.02446 0.02501 0.02558 0.02673 0.02808 Eigenvalues --- 0.03826 0.04728 0.04894 0.05125 0.05543 Eigenvalues --- 0.05621 0.05689 0.05879 0.06428 0.06673 Eigenvalues --- 0.07297 0.07840 0.08300 0.09294 0.12718 Eigenvalues --- 0.14812 0.15831 0.15929 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16039 0.16059 0.16137 0.16493 0.17005 Eigenvalues --- 0.17672 0.19127 0.20395 0.21991 0.22362 Eigenvalues --- 0.22753 0.23310 0.23665 0.23968 0.24102 Eigenvalues --- 0.24252 0.24702 0.24885 0.24976 0.25015 Eigenvalues --- 0.25154 0.25350 0.25885 0.26094 0.26977 Eigenvalues --- 0.27470 0.29049 0.29379 0.29901 0.30747 Eigenvalues --- 0.31305 0.32710 0.33122 0.33682 0.34512 Eigenvalues --- 0.34565 0.34593 0.34676 0.34857 0.35181 Eigenvalues --- 0.35426 0.35490 0.35517 0.35571 0.35625 Eigenvalues --- 0.35699 0.35816 0.35939 0.36066 0.36144 Eigenvalues --- 0.36247 0.39795 0.40265 0.41966 0.42594 Eigenvalues --- 0.43155 0.43604 0.45178 0.45887 0.46650 Eigenvalues --- 0.46754 0.47396 0.47640 0.47707 0.47910 Eigenvalues --- 0.48194 0.49155 0.49685 0.50894 0.52382 Eigenvalues --- 0.53329 0.54392 0.54961 0.56266 0.61115 Eigenvalues --- 0.62692 0.65452 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.91654020D-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: 1.57999 -0.57999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018379 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 3.29944 -0.00001 0.00000 -0.00002 -0.00002 3.29943 R2 3.24317 0.00000 0.00000 0.00001 0.00001 3.24318 R3 2.55691 -0.00000 0.00001 -0.00001 0.00000 2.55691 R4 2.53278 0.00001 0.00001 0.00001 0.00001 2.53279 R5 2.65658 0.00000 0.00000 0.00001 0.00001 2.65659 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55722 0.00001 -0.00000 0.00001 0.00001 2.55723 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73848 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53425 R10 2.45031 -0.00000 -0.00000 0.00000 -0.00000 2.45031 R11 2.60594 -0.00001 0.00000 -0.00001 -0.00001 2.60594 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49962 -0.00000 -0.00000 -0.00000 -0.00000 2.49962 R14 2.56084 -0.00001 -0.00000 -0.00001 -0.00001 2.56083 R15 2.19169 -0.00001 -0.00000 -0.00000 -0.00001 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 -0.00001 -0.00001 -0.00002 2.92705 R18 2.90264 -0.00000 -0.00000 -0.00001 -0.00001 2.90263 R19 2.89524 0.00000 -0.00000 0.00001 0.00001 2.89525 R20 2.84834 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06664 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63358 0.00001 -0.00001 0.00001 0.00000 2.63358 R25 2.63583 -0.00001 0.00000 -0.00001 -0.00001 2.63582 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 0.00000 2.06456 R29 2.61494 -0.00000 0.00001 -0.00000 0.00001 2.61495 R30 2.62776 0.00000 -0.00000 0.00001 0.00000 2.62777 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58411 0.00000 -0.00000 0.00001 0.00000 2.58411 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61928 0.00000 -0.00001 0.00000 -0.00001 2.61927 R35 2.04547 0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61736 -0.00000 0.00000 -0.00001 -0.00001 2.61735 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00001 0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61832 -0.00001 0.00000 -0.00001 -0.00001 2.61831 R44 2.04922 0.00000 0.00001 0.00000 0.00001 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64500 0.00000 -0.00001 0.00000 -0.00000 2.64500 R48 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71270 0.00000 0.00001 0.00000 0.00001 2.71271 A1 1.56120 0.00000 -0.00000 0.00000 0.00000 1.56120 A2 1.87585 0.00000 0.00002 0.00000 0.00002 1.87587 A3 2.09715 -0.00000 -0.00002 -0.00000 -0.00002 2.09713 A4 1.91062 -0.00000 0.00000 -0.00001 -0.00001 1.91062 A5 2.26834 0.00000 0.00001 0.00000 0.00001 2.26835 A6 1.95314 0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00001 0.00000 1.79162 A8 1.79070 0.00001 0.00000 0.00001 0.00001 1.79071 A9 1.87536 -0.00000 -0.00000 -0.00000 -0.00000 1.87536 A10 1.90164 -0.00000 0.00001 -0.00001 -0.00001 1.90163 A11 1.92968 -0.00000 0.00001 -0.00002 -0.00001 1.92967 A12 1.92485 0.00000 0.00000 0.00003 0.00003 1.92488 A13 1.90988 0.00000 -0.00000 0.00003 0.00003 1.90991 A14 1.92194 -0.00000 -0.00002 -0.00001 -0.00003 1.92190 A15 1.94431 -0.00000 -0.00001 -0.00001 -0.00002 1.94429 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85629 0.00000 0.00001 0.00002 0.00004 1.85633 A18 1.92535 0.00000 0.00001 0.00001 0.00002 1.92537 A19 1.89980 -0.00000 -0.00001 -0.00001 -0.00001 1.89978 A20 1.87487 -0.00000 -0.00001 -0.00002 -0.00002 1.87484 A21 1.93261 -0.00000 0.00000 -0.00002 -0.00001 1.93259 A22 1.89724 0.00000 -0.00000 -0.00001 -0.00001 1.89723 A23 1.87834 0.00000 -0.00001 0.00001 0.00000 1.87835 A24 1.89882 0.00000 0.00001 -0.00000 0.00001 1.89883 A25 1.94828 0.00000 -0.00000 0.00001 0.00001 1.94829 A26 1.90781 -0.00000 0.00000 0.00001 0.00001 1.90782 A27 2.14579 -0.00000 -0.00001 -0.00000 -0.00001 2.14579 A28 2.10616 -0.00000 0.00001 -0.00001 -0.00000 2.10615 A29 2.03123 0.00000 -0.00000 0.00001 0.00001 2.03124 A30 1.92396 -0.00000 -0.00000 -0.00000 -0.00000 1.92396 A31 1.92871 -0.00000 0.00000 -0.00001 -0.00000 1.92870 A32 1.91890 0.00000 0.00001 0.00000 0.00001 1.91892 A33 1.90069 0.00000 -0.00000 0.00000 0.00000 1.90069 A34 1.89825 0.00000 -0.00001 0.00000 -0.00001 1.89825 A35 1.89270 0.00000 -0.00000 0.00000 -0.00000 1.89270 A36 1.98571 0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 -0.00000 -0.00000 -0.00001 2.11388 A38 2.18356 -0.00000 0.00001 -0.00000 0.00000 2.18357 A39 2.08227 0.00000 -0.00000 0.00001 0.00001 2.08228 A40 2.04204 0.00000 -0.00000 0.00000 -0.00000 2.04204 A41 2.15885 -0.00000 0.00000 -0.00001 -0.00001 2.15884 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05862 -0.00000 0.00000 -0.00001 -0.00000 2.05861 A44 2.09205 0.00000 -0.00000 0.00001 0.00001 2.09206 A45 2.00348 0.00000 -0.00000 0.00000 0.00000 2.00348 A46 2.07274 0.00000 0.00000 -0.00000 0.00000 2.07274 A47 2.20688 -0.00000 -0.00000 -0.00000 -0.00000 2.20688 A48 2.04682 0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00001 -0.00001 -0.00001 2.11206 A50 2.12429 0.00000 0.00001 0.00000 0.00001 2.12431 A51 2.06688 -0.00000 0.00000 -0.00001 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14114 0.00001 0.00000 0.00003 0.00003 2.14117 A56 2.21380 -0.00001 -0.00000 -0.00003 -0.00003 2.21377 A57 1.92122 -0.00000 0.00000 -0.00001 -0.00001 1.92121 A58 2.11140 0.00000 0.00001 0.00001 0.00001 2.11141 A59 2.25048 0.00000 -0.00001 0.00000 -0.00001 2.25047 A60 2.06854 -0.00000 0.00000 -0.00001 -0.00000 2.06853 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00001 2.08455 A62 2.13009 0.00000 0.00000 0.00001 0.00001 2.13010 A63 2.12181 -0.00000 -0.00000 -0.00000 -0.00001 2.12180 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A66 2.00347 -0.00000 0.00000 -0.00001 -0.00001 2.00346 A67 2.12352 0.00000 0.00001 0.00001 0.00001 2.12354 A68 2.15618 0.00000 -0.00001 0.00000 -0.00001 2.15618 A69 2.10726 0.00000 -0.00000 0.00000 -0.00000 2.10726 A70 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A71 2.07449 0.00000 0.00000 -0.00000 0.00000 2.07450 A72 2.10686 -0.00000 -0.00000 -0.00001 -0.00001 2.10686 A73 2.07670 0.00000 0.00000 0.00000 0.00001 2.07670 A74 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A75 2.08891 0.00000 0.00000 0.00000 0.00001 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A77 2.09437 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08925 0.00000 0.00000 0.00001 0.00001 2.08926 A79 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10008 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 -0.00001 -0.00001 2.09639 A82 2.09250 0.00000 0.00000 0.00000 0.00001 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14098 0.00000 0.00002 0.00001 0.00003 3.14101 A85 3.14095 -0.00000 0.00016 -0.00021 -0.00004 3.14090 D1 0.00690 -0.00000 0.00005 -0.00010 -0.00005 0.00684 D2 3.14111 -0.00000 0.00003 -0.00004 -0.00002 3.14109 D3 -0.00558 0.00000 -0.00004 0.00011 0.00007 -0.00552 D4 3.12245 0.00000 -0.00003 0.00003 -0.00000 3.12245 D5 -2.83776 0.00000 0.00014 0.00004 0.00019 -2.83757 D6 -0.75230 0.00000 0.00015 0.00007 0.00022 -0.75208 D7 1.36218 -0.00000 0.00014 0.00002 0.00016 1.36234 D8 3.03697 -0.00000 0.00002 -0.00014 -0.00012 3.03685 D9 0.01059 -0.00000 0.00006 -0.00005 0.00001 0.01060 D10 -1.02991 0.00000 -0.00008 0.00000 -0.00008 -1.02999 D11 1.05507 -0.00000 -0.00008 -0.00002 -0.00009 1.05498 D12 3.11950 0.00000 -0.00008 -0.00001 -0.00009 3.11941 D13 1.96980 -0.00000 -0.00014 -0.00010 -0.00024 1.96955 D14 -2.22841 -0.00000 -0.00013 -0.00012 -0.00025 -2.22867 D15 -0.16398 -0.00000 -0.00013 -0.00011 -0.00025 -0.16423 D16 -0.01680 -0.00000 -0.00006 0.00001 -0.00005 -0.01685 D17 3.13032 0.00000 -0.00001 0.00005 0.00004 3.13036 D18 -3.02834 0.00000 -0.00001 0.00011 0.00010 -3.02824 D19 0.11878 0.00000 0.00004 0.00015 0.00019 0.11897 D20 -0.00611 0.00000 -0.00003 0.00006 0.00002 -0.00608 D21 -3.13998 -0.00000 -0.00001 -0.00000 -0.00002 -3.13999 D22 0.00166 0.00000 -0.00000 0.00003 0.00003 0.00169 D23 -3.12659 0.00000 0.00002 -0.00000 0.00001 -3.12657 D24 -0.00127 0.00000 -0.00005 0.00008 0.00004 -0.00124 D25 3.13486 -0.00000 -0.00002 -0.00001 -0.00003 3.13484 D26 0.01481 0.00000 0.00003 0.00004 0.00007 0.01488 D27 -3.13260 -0.00000 -0.00002 -0.00000 -0.00003 -3.13263 D28 -0.00836 -0.00000 0.00001 -0.00008 -0.00007 -0.00843 D29 3.13880 -0.00000 -0.00002 0.00002 -0.00000 3.13880 D30 -0.91330 -0.00000 -0.00003 0.00005 0.00003 -0.91328 D31 1.25621 0.00000 -0.00002 0.00006 0.00004 1.25625 D32 -2.98099 -0.00000 -0.00002 0.00006 0.00003 -2.98096 D33 -2.98387 -0.00000 -0.00004 0.00006 0.00002 -2.98385 D34 -0.81436 0.00000 -0.00003 0.00007 0.00003 -0.81432 D35 1.23163 -0.00000 -0.00003 0.00006 0.00003 1.23165 D36 1.18257 -0.00000 -0.00002 0.00004 0.00002 1.18259 D37 -2.93110 0.00000 -0.00001 0.00005 0.00004 -2.93107 D38 -0.88512 0.00000 -0.00001 0.00004 0.00003 -0.88509 D39 1.23358 -0.00000 -0.00005 -0.00002 -0.00007 1.23351 D40 -0.85044 -0.00000 -0.00005 -0.00000 -0.00005 -0.85049 D41 -2.95722 -0.00000 -0.00006 -0.00002 -0.00007 -2.95730 D42 -2.99517 -0.00000 -0.00004 -0.00002 -0.00007 -2.99524 D43 1.20399 -0.00000 -0.00005 0.00000 -0.00005 1.20395 D44 -0.90279 -0.00000 -0.00005 -0.00001 -0.00006 -0.90286 D45 -0.88562 0.00000 -0.00006 0.00002 -0.00003 -0.88565 D46 -2.96964 0.00000 -0.00006 0.00005 -0.00001 -2.96965 D47 1.20676 0.00000 -0.00006 0.00003 -0.00003 1.20673 D48 -3.06488 0.00000 -0.00006 0.00002 -0.00004 -3.06492 D49 0.07188 0.00000 -0.00008 -0.00003 -0.00010 0.07178 D50 1.15602 0.00000 -0.00007 0.00002 -0.00004 1.15598 D51 -1.99040 0.00000 -0.00008 -0.00003 -0.00011 -1.99051 D52 -0.96249 -0.00000 -0.00006 -0.00002 -0.00008 -0.96257 D53 2.17428 -0.00000 -0.00007 -0.00007 -0.00014 2.17413 D54 1.11819 -0.00000 -0.00005 0.00004 -0.00001 1.11818 D55 -0.98371 0.00000 -0.00004 0.00004 -0.00000 -0.98371 D56 -3.07241 -0.00000 -0.00005 0.00004 -0.00001 -3.07242 D57 -1.07057 -0.00000 -0.00004 0.00003 -0.00001 -1.07058 D58 3.11072 -0.00000 -0.00004 0.00004 -0.00001 3.11071 D59 1.02201 -0.00000 -0.00005 0.00004 -0.00001 1.02200 D60 -3.12359 0.00000 -0.00004 0.00005 0.00002 -3.12357 D61 1.05770 0.00000 -0.00004 0.00006 0.00002 1.05772 D62 -1.03100 0.00000 -0.00004 0.00006 0.00002 -1.03099 D63 1.93029 0.00000 -0.00001 -0.00006 -0.00007 1.93022 D64 -1.21956 0.00000 -0.00004 0.00001 -0.00003 -1.21959 D65 -2.17291 -0.00000 -0.00002 -0.00006 -0.00008 -2.17299 D66 0.96043 -0.00000 -0.00004 0.00000 -0.00004 0.96039 D67 -0.10458 -0.00000 -0.00003 -0.00008 -0.00010 -0.10468 D68 3.02876 -0.00000 -0.00005 -0.00001 -0.00006 3.02870 D69 -0.00289 -0.00000 -0.00000 -0.00004 -0.00004 -0.00293 D70 3.13230 -0.00000 -0.00001 -0.00004 -0.00004 3.13225 D71 -3.13985 0.00000 0.00001 0.00001 0.00002 -3.13983 D72 -0.00466 0.00000 0.00000 0.00001 0.00002 -0.00465 D73 -3.13433 0.00000 0.00001 0.00004 0.00004 -3.13429 D74 0.01495 0.00000 0.00000 0.00004 0.00005 0.01500 D75 0.00274 -0.00000 -0.00001 -0.00001 -0.00001 0.00273 D76 -3.13117 -0.00000 -0.00001 -0.00000 -0.00001 -3.13118 D77 3.13834 -0.00000 -0.00001 -0.00001 -0.00001 3.13833 D78 -0.00159 -0.00000 -0.00001 -0.00001 -0.00001 -0.00160 D79 0.00302 -0.00000 -0.00000 -0.00001 -0.00001 0.00301 D80 -3.13691 -0.00000 -0.00000 -0.00001 -0.00001 -3.13692 D81 0.00063 0.00000 0.00001 0.00000 0.00001 0.00064 D82 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D83 3.13439 0.00000 0.00001 -0.00000 0.00000 3.13439 D84 -0.00719 -0.00000 -0.00000 -0.00000 -0.00001 -0.00720 D85 0.00353 -0.00000 0.00004 -0.00011 -0.00007 0.00346 D86 -3.12312 0.00000 0.00002 -0.00001 0.00001 -3.12311 D87 3.13058 -0.00000 0.00002 -0.00007 -0.00005 3.13053 D88 0.00393 0.00000 0.00000 0.00003 0.00003 0.00395 D89 -2.92929 0.00000 0.00019 0.00004 0.00022 -2.92906 D90 0.21401 0.00000 0.00020 0.00003 0.00023 0.21424 D91 0.22737 0.00000 0.00021 -0.00000 0.00021 0.22757 D92 -2.91252 0.00000 0.00022 -0.00001 0.00021 -2.91231 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14061 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D100 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D101 -3.13024 0.00000 0.00002 0.00001 0.00002 -3.13021 D102 0.02500 0.00000 0.00002 0.00001 0.00003 0.02503 D103 0.00966 0.00000 0.00000 0.00001 0.00001 0.00967 D104 -3.11829 0.00000 0.00001 0.00002 0.00003 -3.11826 D105 3.13225 -0.00000 -0.00001 -0.00000 -0.00002 3.13223 D106 -0.00735 -0.00000 -0.00002 -0.00001 -0.00002 -0.00737 D107 -0.00768 -0.00000 -0.00000 -0.00001 -0.00001 -0.00769 D108 3.13591 -0.00000 -0.00000 -0.00002 -0.00002 3.13589 D109 -0.00511 -0.00000 0.00000 -0.00001 -0.00000 -0.00511 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D111 3.12305 -0.00000 -0.00000 -0.00001 -0.00002 3.12303 D112 -0.01178 -0.00000 -0.00001 -0.00001 -0.00001 -0.01179 D113 0.00119 0.00000 -0.00000 0.00000 0.00000 0.00119 D114 -3.13862 0.00000 0.00000 0.00001 0.00001 -3.13861 D115 3.14076 0.00000 -0.00000 0.00001 0.00001 3.14077 D116 0.00095 0.00000 0.00001 0.00001 0.00002 0.00097 D117 -0.00153 -0.00000 -0.00001 -0.00000 -0.00001 -0.00154 D118 -3.14014 -0.00000 -0.00001 0.00000 -0.00000 -3.14014 D119 3.13332 -0.00000 -0.00000 -0.00001 -0.00001 3.13331 D120 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D121 0.00347 0.00000 0.00001 0.00000 0.00001 0.00348 D122 -3.14110 0.00000 0.00001 -0.00000 0.00000 -3.14110 D123 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000844 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-4.037366D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757823 -1.710357 2.595219 2 9 0 -3.549869 -0.978378 1.772260 3 9 0 -6.993158 -0.952168 -1.392176 4 8 0 -0.814922 0.230196 -1.271327 5 7 0 -2.110163 2.017327 0.699309 6 7 0 1.553235 -1.056687 0.251071 7 7 0 -1.842863 2.724454 -0.423076 8 7 0 -3.649727 3.571042 0.628086 9 7 0 8.624548 1.003868 -1.667118 10 6 0 -1.512309 -0.225069 -0.138773 11 6 0 -0.879986 -1.585504 0.283874 12 6 0 -1.358491 0.815073 0.998601 13 6 0 -2.998308 -0.432514 -0.467550 14 6 0 -0.817001 -2.562734 -0.894424 15 6 0 0.486843 -1.414893 0.895889 16 6 0 -3.943216 -0.794399 0.490779 17 6 0 -3.470600 -0.256736 -1.768148 18 6 0 2.655271 -0.987978 1.077171 19 6 0 -5.286959 -0.974893 0.214006 20 6 0 -4.810319 -0.427872 -2.099070 21 6 0 -3.193691 2.528273 1.302108 22 6 0 2.412438 -1.306193 2.384724 23 6 0 -5.696810 -0.783970 -1.096236 24 6 0 3.949618 -0.574720 0.501321 25 6 0 -2.792948 3.643712 -0.419307 26 6 0 5.148052 -0.722720 1.210200 27 6 0 3.984029 -0.019162 -0.783315 28 6 0 6.352170 -0.316440 0.658128 29 6 0 5.183067 0.388583 -1.346353 30 6 0 6.372917 0.242714 -0.624837 31 6 0 7.618197 0.663507 -1.201793 32 1 0 -1.534017 -2.002968 1.054566 33 1 0 -0.303091 1.077038 1.095303 34 1 0 -1.721828 0.427154 1.949173 35 1 0 -0.154911 -2.176296 -1.669925 36 1 0 -1.811710 -2.712846 -1.320778 37 1 0 -0.436124 -3.529478 -0.556889 38 1 0 -1.005270 1.178669 -1.369807 39 1 0 -2.756066 0.015104 -2.535260 40 1 0 -5.984592 -1.252300 0.993733 41 1 0 -5.164868 -0.289027 -3.113030 42 1 0 -3.601741 2.117788 2.214336 43 1 0 3.096780 -1.312910 3.219994 44 1 0 -2.862426 4.390789 -1.196583 45 1 0 5.149637 -1.170159 2.197989 46 1 0 3.056781 0.090025 -1.333191 47 1 0 7.276103 -0.435648 1.212389 48 1 0 5.202073 0.820517 -2.340490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446265 0.000000 3 F 8.749393 4.676599 0.000000 4 O 4.603200 4.266616 6.291517 0.000000 5 N 5.071040 3.492596 6.085709 2.958868 0.000000 6 N 2.560273 5.325582 8.703564 3.095469 4.803225 7 N 5.961645 4.630803 6.401738 2.827988 1.353228 8 N 7.154668 4.692156 5.976573 4.775472 2.188460 9 N 9.349860 12.805274 15.742122 9.479389 11.039071 10 C 3.851531 2.893298 5.669162 1.405807 2.467418 11 C 2.835546 3.116436 6.370333 2.391579 3.829663 12 C 3.661389 2.935499 6.370905 2.406267 1.449139 13 C 5.012181 2.370429 4.133256 2.419177 2.855185 14 C 3.922273 4.134000 6.402078 2.818247 5.018886 15 C 1.745981 4.153748 7.835801 3.016246 4.308506 16 C 5.231388 1.353057 3.587834 3.733770 3.362941 17 C 6.247523 3.614075 3.610180 2.745279 3.620842 18 C 2.535076 6.243958 9.959475 4.363672 5.646592 19 C 6.538385 2.333591 2.343385 4.863905 4.391006 20 C 7.394953 4.108404 2.353587 4.132966 4.593557 21 C 5.937389 3.555912 5.814516 4.190736 1.341068 22 C 1.716219 6.002640 10.141773 5.113028 5.860063 23 C 7.493151 3.588232 1.340295 4.989190 4.892370 24 C 3.982667 7.617122 11.111803 5.146943 6.593850 25 C 7.096576 5.171036 6.301615 4.036164 2.088689 26 C 4.708270 8.719811 12.419098 6.528636 7.774995 27 C 4.968203 8.013157 11.033579 4.830142 6.594289 28 C 6.082108 9.986483 13.516867 7.442367 8.778340 29 C 6.286837 9.373287 12.249905 6.000549 7.747822 30 C 6.761103 10.280993 13.441299 7.216865 8.767284 31 C 8.192512 11.673324 14.701645 8.444531 10.004400 32 H 2.777006 2.372453 6.073957 3.303618 4.076877 33 H 3.338391 3.901869 7.420393 2.565162 2.075203 34 H 3.336914 2.312695 6.391719 3.351551 2.059518 35 H 4.386529 4.980902 6.952500 2.526993 5.198342 36 H 4.789835 3.949236 5.472887 3.107656 5.152123 37 H 3.830208 4.650640 7.094711 3.845654 5.928532 38 H 5.213099 4.582622 6.355767 0.972385 2.491060 39 H 6.453406 4.491309 4.493907 2.326334 3.858566 40 H 6.945123 2.570799 2.607652 5.835561 5.078223 41 H 8.347608 5.191289 2.596871 4.752209 5.402261 42 H 5.814256 3.127998 5.825227 4.845536 2.128427 43 H 2.453371 6.810712 11.099960 6.152606 6.675073 44 H 8.044125 6.173699 6.756359 4.637714 3.129477 45 H 4.442705 8.712028 12.664291 7.040817 8.069127 46 H 4.894791 7.377882 10.104005 3.874734 5.877318 47 H 6.784178 10.854017 14.514213 8.489811 9.715057 48 H 7.107595 9.836017 12.359830 6.139693 8.008841 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973437 2.255307 0.000000 9 N 7.611096 10.680578 12.748182 0.000000 10 C 3.200176 2.981573 4.423470 10.324824 0.000000 11 C 2.490239 4.472432 5.863438 10.042279 1.558604 12 C 3.541248 2.429304 3.603111 10.334542 1.548927 13 C 4.650006 3.362064 4.201573 11.772550 1.536008 14 C 3.032879 5.406377 6.925718 10.122280 2.553260 15 C 1.296648 4.929644 6.484017 8.868012 2.546137 16 C 5.507925 4.198683 4.377449 12.877848 2.574837 17 C 5.473215 3.653251 4.519503 12.161082 2.547699 18 C 1.379001 6.022134 7.793544 6.865190 4.407865 19 C 6.840784 5.094393 4.849486 14.176888 3.864541 20 C 6.812737 4.642403 4.977516 13.517844 3.841974 21 C 6.040689 2.199882 1.322739 12.280508 3.533281 22 C 2.313647 6.499034 7.976405 7.768147 4.789625 23 C 7.379211 5.255006 5.111747 14.443806 4.328874 24 C 2.457147 6.729925 8.657566 5.389715 5.510411 25 C 6.436805 1.322011 1.355132 11.784949 4.084875 26 C 3.735528 7.963886 9.806944 4.831779 6.813794 27 C 2.838163 6.450572 8.553119 4.833436 5.537831 28 C 4.872724 8.807645 10.730860 3.509086 7.905279 29 C 4.220929 7.461396 9.593993 3.510734 6.831023 30 C 5.068036 8.584799 10.634894 2.595293 7.914030 31 C 6.469439 9.714193 11.779996 1.159791 9.235027 32 H 3.327488 4.962592 5.977265 10.938238 2.141366 33 H 2.951518 2.718520 4.199800 9.345537 2.163478 34 H 3.976352 3.304512 3.917409 10.975319 2.197455 35 H 2.803839 5.331150 7.108198 9.337684 2.827409 36 H 4.066501 5.510995 6.831078 11.083744 2.770526 37 H 3.274912 6.411589 7.883450 10.192134 3.500301 38 H 3.764307 1.996826 4.087563 9.635992 1.934687 39 H 5.242371 3.554693 4.842529 11.456426 2.710677 40 H 7.576849 5.914037 5.371212 15.019899 4.726424 41 H 7.552442 5.229975 5.584956 13.925165 4.710784 42 H 6.364392 3.227636 2.151845 12.875894 3.923242 43 H 3.355993 7.346587 8.722748 7.733533 5.805895 44 H 7.160220 2.101070 2.149708 11.985124 4.924218 45 H 4.091145 8.422175 10.117923 5.633866 7.122862 46 H 2.466877 5.636935 7.806493 5.652136 4.733128 47 H 5.836183 9.788592 11.651984 3.490283 8.894165 48 H 4.853257 7.545368 9.733046 3.492904 7.143090 11 12 13 14 15 11 C 0.000000 12 C 2.550014 0.000000 13 C 2.526126 2.528847 0.000000 14 C 1.532101 3.909774 3.078662 0.000000 15 C 1.507279 2.896300 3.869149 2.494548 0.000000 16 C 3.170495 3.086922 1.393631 3.849548 4.491609 17 C 3.561980 3.642071 1.394817 3.622514 4.909152 18 C 3.672111 4.400847 5.887075 4.292286 2.217476 19 C 4.449623 4.387759 2.448800 4.871384 5.830554 20 C 4.739837 4.801624 2.438291 4.685659 6.164732 21 C 4.828374 2.528860 3.454869 6.032559 5.409243 22 C 3.915564 4.543238 6.178588 4.770848 2.436465 23 C 5.074342 5.076050 2.792969 5.197813 6.527188 24 C 4.939033 5.509522 7.016596 5.349857 3.585023 25 C 5.612360 3.474094 4.081680 6.530702 6.170596 26 C 6.159522 6.689146 8.322394 6.587636 4.722792 27 C 5.220245 5.693303 7.001686 5.434335 4.122876 28 C 7.352188 7.800676 9.418708 7.671589 5.972034 29 C 6.581434 6.962233 8.269304 6.701890 5.507694 30 C 7.534768 7.920720 9.396836 7.722573 6.301280 31 C 8.915401 9.243681 10.698157 9.036353 7.718564 32 H 1.093617 2.824056 2.631978 2.150816 2.110659 33 H 2.842597 1.091717 3.462001 4.179840 2.621733 34 H 2.744578 1.089073 2.865131 4.224238 3.062805 35 H 2.166125 4.185442 3.545615 1.090458 2.752269 36 H 2.171156 4.246309 2.708492 1.092592 3.446975 37 H 2.164008 4.705893 4.020442 1.092516 2.726518 38 H 3.223509 2.422050 2.717016 3.776179 3.753178 39 H 3.745550 3.883471 2.129430 3.619056 4.932964 40 H 5.164487 5.067037 3.424220 5.655649 6.474216 41 H 5.619611 5.710784 3.422446 5.384784 7.020032 42 H 4.984878 2.864830 3.749758 6.271081 5.561894 43 H 4.950735 5.414087 7.177965 5.814480 3.496232 44 H 6.468222 4.457174 4.879979 7.254415 7.021537 45 H 6.339771 6.909081 8.604546 6.863166 4.847371 46 H 4.573885 5.045550 6.138932 4.715488 3.719967 47 H 8.288914 8.727326 10.410846 8.629107 6.866815 48 H 7.047529 7.361424 8.504366 7.054555 6.140408 16 17 18 19 20 16 C 0.000000 17 C 2.369641 0.000000 18 C 6.627320 6.793883 0.000000 19 C 1.383773 2.782777 7.989008 0.000000 20 C 2.755635 1.390555 8.132482 2.424199 0.000000 21 C 3.501456 4.154447 6.828248 4.223495 4.787514 22 C 6.651564 7.277214 1.367452 8.006404 8.546583 23 C 2.365124 2.384419 8.632645 1.386060 1.385045 24 C 7.895899 7.766031 1.475710 9.249706 9.138933 25 C 4.674206 4.182354 7.305826 5.287030 4.844500 26 C 9.119970 9.130654 2.510381 10.485488 10.497969 27 C 8.066321 7.523153 2.483065 9.373330 8.901619 28 C 10.307834 10.118162 3.780691 11.666197 11.498510 29 C 9.384218 8.687940 3.762730 10.673108 10.054897 30 C 10.427982 9.922269 4.269932 11.753252 11.299903 31 C 11.775253 11.141321 5.705411 13.085561 12.508566 32 H 2.753677 3.842836 4.310550 3.980962 4.812536 33 H 4.137420 4.473413 3.607842 5.461323 5.725721 34 H 2.924667 4.164659 4.682091 4.205557 5.163150 35 H 4.574881 3.832512 4.105577 5.597364 4.991390 36 H 3.391976 2.997421 5.355301 4.177727 3.849481 37 H 4.569241 4.624503 4.322742 5.536315 5.579593 38 H 3.998288 2.880436 4.907303 5.047688 4.194186 39 H 3.349856 1.083013 6.583191 3.865744 2.146263 40 H 2.151708 3.865138 8.644308 1.082414 3.409403 41 H 3.838655 2.163399 8.899488 3.399189 1.083096 42 H 3.401189 4.638507 7.077368 4.050427 5.152331 43 H 7.568291 8.314298 2.211833 8.912761 9.570682 44 H 5.558909 4.721869 8.034057 6.054640 5.275250 45 H 9.259359 9.532736 2.740672 10.625293 10.872737 46 H 7.287595 6.551040 2.670794 8.552536 7.921240 47 H 11.248224 11.153799 4.655689 12.614202 12.531856 48 H 9.708778 8.758043 4.630039 10.943891 10.092807 21 22 23 24 25 21 C 0.000000 22 C 6.877781 0.000000 23 C 4.794644 8.840232 0.000000 24 C 7.829221 2.538737 9.780059 0.000000 25 C 2.089992 7.711043 5.338072 8.006555 0.000000 26 C 8.953327 3.033732 11.087579 1.400234 9.207632 27 C 7.896713 3.763352 9.716043 1.400042 7.712106 28 C 9.981512 4.413869 12.185003 2.421477 10.023815 29 C 9.042273 4.946674 10.945737 2.421414 8.664416 30 C 10.022818 5.209795 12.122483 2.794424 9.778656 31 C 11.253612 6.621386 13.393869 4.229925 10.857525 32 H 4.831971 4.222478 4.841564 5.693525 5.970109 33 H 3.241052 3.836208 6.112152 4.600723 3.883458 34 H 2.645709 4.504037 5.151875 5.938462 4.135606 35 H 6.340357 4.877350 5.742850 4.911875 6.511204 36 H 6.021523 5.792482 4.343384 6.409722 6.494714 37 H 6.910600 4.659441 5.958483 5.393064 7.551702 38 H 3.708065 5.652590 5.092871 5.579105 3.189934 39 H 4.607921 7.257101 3.370057 7.384777 4.200645 40 H 4.709242 8.511631 2.161046 9.969459 6.012836 41 H 5.596085 9.416767 2.143686 9.809129 5.324339 42 H 1.080353 6.922646 4.875387 8.197991 3.149391 43 H 7.615970 1.079836 9.810038 2.943373 8.514782 44 H 3.134032 8.550178 5.901011 8.599017 1.080328 45 H 9.170175 2.746931 11.342242 2.161776 9.649261 46 H 7.208207 4.023369 8.800305 2.145804 6.905303 47 H 10.881611 5.078135 13.181333 3.404476 10.985873 48 H 9.309877 5.884948 11.086397 3.404588 8.693776 26 27 28 29 30 26 C 0.000000 27 C 2.413305 0.000000 28 C 1.385550 2.788229 0.000000 29 C 2.787863 1.385987 2.425243 0.000000 30 C 2.408260 2.408418 1.399673 1.399144 0.000000 31 C 3.720343 3.721335 2.454063 2.454860 1.435503 32 H 6.805387 6.145089 8.074248 7.523506 8.389462 33 H 5.741714 4.807313 6.813619 6.044302 6.944354 34 H 7.004537 6.342120 8.210309 7.651114 8.496142 35 H 6.207207 4.750804 7.156885 5.931047 7.039628 36 H 7.668424 6.413688 8.735432 7.651563 8.729707 37 H 6.494884 5.649013 7.607944 6.895634 7.784413 38 H 6.937945 5.164483 7.776876 6.238614 7.474532 39 H 8.777695 6.964149 9.657517 8.036344 9.329515 40 H 11.147334 10.200585 12.376759 11.527580 12.552404 41 H 11.190832 9.444720 12.118769 10.519509 11.815005 42 H 9.253953 8.431867 10.364729 9.635430 10.539004 43 H 2.931776 4.299707 4.260713 5.300867 5.285429 44 H 9.803485 8.154288 10.512219 8.987216 10.140265 45 H 1.084403 3.401706 2.132157 3.872099 3.385405 46 H 3.391578 1.083547 3.871712 2.147185 3.394383 47 H 2.147328 3.872214 1.084005 3.406951 2.156692 48 H 3.871937 2.147903 3.406920 1.084084 2.155967 31 32 33 34 35 31 C 0.000000 32 H 9.796135 0.000000 33 H 8.257994 3.317118 0.000000 34 H 9.860046 2.596360 1.778836 0.000000 35 H 8.288839 3.058565 4.272309 4.725574 0.000000 36 H 10.016839 2.494654 4.740950 4.534342 1.776167 37 H 9.103248 2.476366 4.895654 4.856780 1.774551 38 H 8.640475 4.034844 2.565181 3.477622 3.474042 39 H 10.479690 4.295680 4.508413 4.620560 3.509565 40 H 13.911381 4.513848 6.141302 4.680234 6.475648 41 H 12.960205 5.787014 6.573666 6.163874 5.544727 42 H 11.818286 4.754070 3.635449 2.542170 6.738492 43 H 6.625831 5.158444 4.667471 5.278427 5.935507 44 H 11.123674 6.907421 4.773246 5.187209 7.119079 45 H 4.584172 6.831706 5.999837 7.059061 6.641634 46 H 4.599203 5.581883 4.261516 5.807122 3.945195 47 H 2.674593 8.949838 7.729561 9.069180 8.158282 48 H 2.675619 8.054401 6.494406 8.154529 6.174774 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974499 4.811591 0.000000 39 H 3.131850 4.675483 2.403633 0.000000 40 H 4.990300 6.194793 6.024083 4.948078 0.000000 41 H 4.508962 6.276575 4.742912 2.495724 4.297132 42 H 6.247902 7.042189 4.524344 5.262615 4.304108 43 H 6.831670 5.626672 6.640863 8.315190 9.350467 44 H 7.181995 8.308235 3.714397 4.577116 6.811010 45 H 7.951223 6.660065 7.491931 9.290244 11.199465 46 H 5.617690 5.089580 4.205561 5.936310 9.432011 47 H 9.705200 8.495915 8.823542 10.718791 13.287616 48 H 7.919446 7.341183 6.292981 8.001163 11.855593 41 42 43 44 45 41 H 0.000000 42 H 6.051194 0.000000 43 H 10.459941 7.592841 0.000000 44 H 5.556499 4.165031 9.356841 0.000000 45 H 11.634961 9.348662 2.297627 10.326684 0.000000 46 H 8.420631 7.812342 4.764590 7.317940 4.293872 47 H 13.172263 11.218352 4.718771 11.484225 2.456170 48 H 10.454730 9.996825 6.316863 8.893341 4.956140 46 47 48 46 H 0.000000 47 H 4.955703 0.000000 48 H 2.480030 4.301453 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833177 0.0628121 0.0597451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7520597753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7099165896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 0.000000 0.000007 Rot= 1.000000 0.000006 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2444 879. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 -0.000001875 -0.000005434 -0.000008139 2 9 -0.000001140 -0.000000998 -0.000003965 3 9 -0.000000663 0.000001310 0.000001029 4 8 0.000005260 -0.000001108 -0.000001520 5 7 0.000003803 -0.000000373 0.000008988 6 7 0.000005727 0.000000696 -0.000000205 7 7 0.000001011 0.000002320 -0.000002700 8 7 0.000000151 -0.000007150 -0.000000391 9 7 -0.000000958 0.000002120 0.000000463 10 6 -0.000001834 -0.000002902 0.000003937 11 6 -0.000001510 0.000002771 -0.000001182 12 6 -0.000002000 -0.000000950 -0.000000579 13 6 -0.000001331 0.000001246 -0.000010210 14 6 0.000000510 -0.000002012 -0.000006396 15 6 -0.000001250 -0.000000373 0.000006652 16 6 -0.000003499 -0.000003603 0.000009770 17 6 0.000001152 0.000002201 0.000002877 18 6 -0.000006535 -0.000004748 -0.000007245 19 6 0.000004324 0.000000572 0.000002079 20 6 -0.000004580 0.000001163 0.000001827 21 6 0.000000254 -0.000002032 0.000003474 22 6 0.000003172 0.000001122 0.000003676 23 6 0.000001930 0.000002749 -0.000005746 24 6 0.000002123 -0.000000666 -0.000000297 25 6 -0.000002268 0.000005352 0.000010216 26 6 0.000004205 -0.000000932 -0.000000880 27 6 -0.000001356 0.000003107 -0.000005193 28 6 -0.000003338 -0.000002806 0.000003368 29 6 -0.000000305 0.000000109 0.000002859 30 6 0.000001345 0.000002924 -0.000004601 31 6 -0.000000853 -0.000000329 -0.000000338 32 1 0.000001667 -0.000001365 -0.000002127 33 1 0.000000145 -0.000001149 0.000001040 34 1 0.000000098 -0.000001664 0.000001026 35 1 -0.000000093 0.000001917 -0.000001458 36 1 0.000000086 0.000002259 -0.000001628 37 1 -0.000000986 0.000001025 -0.000002908 38 1 -0.000001952 0.000002794 0.000001411 39 1 0.000000812 0.000002145 0.000001308 40 1 -0.000000590 -0.000001332 -0.000000240 41 1 -0.000000735 0.000003192 0.000000311 42 1 -0.000000323 0.000000967 0.000003702 43 1 0.000000927 -0.000002447 -0.000002146 44 1 0.000000482 0.000000772 0.000004277 45 1 -0.000000065 -0.000002672 -0.000002223 46 1 0.000000543 0.000000795 0.000000282 47 1 0.000000980 -0.000001379 -0.000001337 48 1 -0.000000668 0.000002797 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010216 RMS 0.000003116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005543 RMS 0.000001348 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= -4.70D-09 DEPred=-4.04D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.62D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00332 0.00355 0.00538 0.00698 Eigenvalues --- 0.00781 0.00980 0.01288 0.01512 0.01534 Eigenvalues --- 0.01755 0.01814 0.01837 0.02090 0.02099 Eigenvalues --- 0.02134 0.02152 0.02159 0.02172 0.02189 Eigenvalues --- 0.02193 0.02206 0.02210 0.02216 0.02218 Eigenvalues --- 0.02247 0.02256 0.02277 0.02287 0.02302 Eigenvalues --- 0.02446 0.02488 0.02514 0.02802 0.03445 Eigenvalues --- 0.03869 0.04815 0.04918 0.05140 0.05550 Eigenvalues --- 0.05622 0.05696 0.05856 0.06471 0.06583 Eigenvalues --- 0.07388 0.07964 0.08310 0.09301 0.12717 Eigenvalues --- 0.14831 0.15605 0.15906 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16019 0.16084 0.16123 0.16454 0.17053 Eigenvalues --- 0.17662 0.19133 0.20083 0.21952 0.22362 Eigenvalues --- 0.22705 0.23172 0.23536 0.23980 0.24168 Eigenvalues --- 0.24313 0.24725 0.24833 0.25001 0.25064 Eigenvalues --- 0.25146 0.25286 0.25890 0.26087 0.27051 Eigenvalues --- 0.27499 0.28982 0.29107 0.30048 0.31206 Eigenvalues --- 0.31704 0.32583 0.33405 0.33943 0.34513 Eigenvalues --- 0.34591 0.34614 0.34673 0.34863 0.35209 Eigenvalues --- 0.35427 0.35492 0.35500 0.35592 0.35636 Eigenvalues --- 0.35686 0.35831 0.35948 0.36060 0.36144 Eigenvalues --- 0.36476 0.40059 0.40536 0.41968 0.42622 Eigenvalues --- 0.43107 0.43297 0.45031 0.45771 0.46675 Eigenvalues --- 0.46681 0.46979 0.47633 0.47704 0.47877 Eigenvalues --- 0.48394 0.49172 0.49671 0.51690 0.51864 Eigenvalues --- 0.53228 0.53835 0.55375 0.56563 0.61636 Eigenvalues --- 0.63028 0.66293 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.72275603D-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: 1.71303 -0.71303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016313 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 3.29943 -0.00000 -0.00001 -0.00001 -0.00002 3.29941 R2 3.24318 0.00000 0.00001 0.00000 0.00001 3.24319 R3 2.55691 -0.00000 0.00000 -0.00001 -0.00001 2.55690 R4 2.53279 0.00000 0.00001 -0.00000 0.00001 2.53280 R5 2.65659 0.00000 0.00001 0.00000 0.00001 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55723 0.00001 0.00001 0.00001 0.00002 2.55725 R8 2.73848 0.00000 0.00000 0.00000 0.00000 2.73848 R9 2.53425 0.00000 -0.00000 0.00000 -0.00000 2.53425 R10 2.45031 0.00000 -0.00000 0.00001 0.00000 2.45031 R11 2.60594 -0.00000 -0.00001 -0.00001 -0.00001 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49962 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56083 -0.00000 -0.00001 -0.00000 -0.00001 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19168 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92705 0.00000 -0.00001 0.00001 0.00000 2.92705 R18 2.90263 0.00000 -0.00001 0.00001 0.00000 2.90264 R19 2.89525 0.00000 0.00000 0.00000 0.00001 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63358 0.00001 0.00000 0.00001 0.00001 2.63359 R25 2.63582 -0.00000 -0.00001 -0.00000 -0.00001 2.63581 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R29 2.61495 -0.00000 0.00000 -0.00000 0.00000 2.61495 R30 2.62777 0.00000 0.00000 0.00000 0.00001 2.62777 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58411 0.00000 0.00000 0.00000 0.00000 2.58411 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61927 0.00000 -0.00001 0.00000 -0.00000 2.61927 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61735 -0.00000 -0.00000 -0.00000 -0.00001 2.61735 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04675 R38 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 -0.00000 2.64569 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00001 -0.00000 0.00000 2.04923 R45 2.61914 -0.00000 0.00000 -0.00000 0.00000 2.61914 R46 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64500 0.00000 -0.00000 0.00000 0.00000 2.64500 R48 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71271 -0.00000 0.00001 -0.00000 0.00000 2.71271 A1 1.56120 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87587 -0.00000 0.00002 -0.00001 0.00001 1.87588 A3 2.09713 0.00000 -0.00001 0.00001 -0.00001 2.09712 A4 1.91062 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26835 -0.00000 0.00001 -0.00001 -0.00000 2.26835 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79162 -0.00000 0.00000 0.00000 0.00000 1.79162 A8 1.79071 0.00000 0.00001 0.00001 0.00001 1.79072 A9 1.87536 -0.00000 -0.00000 -0.00001 -0.00002 1.87534 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00001 1.90163 A11 1.92967 0.00000 -0.00001 0.00000 -0.00001 1.92966 A12 1.92488 0.00000 0.00002 -0.00000 0.00002 1.92490 A13 1.90991 0.00000 0.00002 0.00000 0.00002 1.90993 A14 1.92190 -0.00000 -0.00002 0.00001 -0.00001 1.92189 A15 1.94429 -0.00000 -0.00002 0.00000 -0.00001 1.94427 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85633 0.00000 0.00003 -0.00000 0.00002 1.85635 A18 1.92537 0.00000 0.00002 -0.00001 0.00001 1.92538 A19 1.89978 0.00000 -0.00001 0.00000 -0.00001 1.89978 A20 1.87484 -0.00000 -0.00002 0.00001 -0.00001 1.87483 A21 1.93259 0.00000 -0.00001 0.00002 0.00001 1.93260 A22 1.89723 -0.00000 -0.00001 -0.00000 -0.00001 1.89722 A23 1.87835 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89883 -0.00000 0.00000 0.00000 0.00000 1.89883 A25 1.94829 -0.00000 0.00001 -0.00001 -0.00000 1.94829 A26 1.90782 0.00000 0.00001 -0.00000 0.00000 1.90782 A27 2.14579 -0.00000 -0.00001 -0.00000 -0.00001 2.14578 A28 2.10615 0.00000 -0.00000 0.00000 -0.00000 2.10615 A29 2.03124 0.00000 0.00001 0.00000 0.00001 2.03124 A30 1.92396 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92870 -0.00000 -0.00000 -0.00001 -0.00001 1.92870 A32 1.91892 -0.00000 0.00001 -0.00000 0.00000 1.91892 A33 1.90069 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89825 0.00000 -0.00000 0.00001 0.00000 1.89825 A35 1.89270 0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 -0.00000 0.00000 -0.00000 2.11388 A38 2.18357 -0.00000 0.00000 -0.00000 -0.00000 2.18357 A39 2.08228 0.00000 0.00001 0.00000 0.00001 2.08229 A40 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 A41 2.15884 -0.00000 -0.00001 -0.00000 -0.00001 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 -0.00000 2.13249 A43 2.05861 -0.00000 -0.00000 -0.00001 -0.00001 2.05861 A44 2.09206 0.00000 0.00001 0.00000 0.00001 2.09207 A45 2.00348 0.00000 0.00000 0.00000 0.00001 2.00349 A46 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 A47 2.20688 -0.00000 -0.00000 -0.00001 -0.00001 2.20687 A48 2.04682 0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11206 0.00000 -0.00001 0.00000 -0.00001 2.11205 A50 2.12431 -0.00000 0.00001 -0.00001 0.00000 2.12431 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A55 2.14117 0.00000 0.00002 0.00001 0.00003 2.14120 A56 2.21377 -0.00000 -0.00002 -0.00000 -0.00002 2.21375 A57 1.92121 -0.00000 -0.00001 -0.00001 -0.00001 1.92120 A58 2.11141 0.00000 0.00001 0.00001 0.00002 2.11143 A59 2.25047 0.00000 -0.00000 -0.00000 -0.00001 2.25046 A60 2.06853 -0.00000 -0.00000 -0.00000 -0.00001 2.06853 A61 2.08455 0.00000 -0.00000 0.00000 -0.00000 2.08455 A62 2.13010 0.00000 0.00001 0.00000 0.00001 2.13011 A63 2.12180 -0.00000 -0.00000 -0.00000 -0.00000 2.12180 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07765 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 -0.00000 -0.00000 -0.00001 2.00345 A67 2.12354 -0.00000 0.00001 -0.00000 0.00000 2.12354 A68 2.15618 0.00000 -0.00000 0.00001 0.00001 2.15618 A69 2.10726 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10136 -0.00000 -0.00000 -0.00000 -0.00001 2.10135 A71 2.07450 0.00000 0.00000 0.00001 0.00001 2.07450 A72 2.10686 -0.00000 -0.00000 -0.00000 -0.00001 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 0.00000 2.07670 A74 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A75 2.08892 -0.00000 0.00000 -0.00000 0.00000 2.08892 A76 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00001 0.00000 0.00001 2.08926 A79 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 -0.00000 0.00000 -0.00000 2.09385 A81 2.09639 0.00000 -0.00001 0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 0.00001 -0.00000 0.00000 2.09252 A83 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00002 -0.00001 0.00001 3.14102 A85 3.14090 -0.00000 -0.00003 0.00003 0.00000 3.14090 D1 0.00684 0.00000 -0.00004 0.00011 0.00007 0.00692 D2 3.14109 0.00000 -0.00001 0.00006 0.00005 3.14115 D3 -0.00552 -0.00000 0.00005 -0.00013 -0.00008 -0.00560 D4 3.12245 -0.00000 -0.00000 -0.00006 -0.00006 3.12239 D5 -2.83757 -0.00000 0.00013 -0.00006 0.00008 -2.83749 D6 -0.75208 -0.00000 0.00015 -0.00007 0.00009 -0.75200 D7 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0.00005 0.00006 1.05778 D62 -1.03099 0.00000 0.00001 0.00005 0.00006 -1.03092 D63 1.93022 0.00000 -0.00005 0.00005 -0.00000 1.93022 D64 -1.21959 0.00000 -0.00002 -0.00001 -0.00003 -1.21962 D65 -2.17299 0.00000 -0.00006 0.00004 -0.00001 -2.17301 D66 0.96039 -0.00000 -0.00003 -0.00001 -0.00004 0.96035 D67 -0.10468 0.00000 -0.00007 0.00005 -0.00003 -0.10471 D68 3.02870 -0.00000 -0.00004 -0.00001 -0.00005 3.02865 D69 -0.00293 -0.00000 -0.00003 -0.00000 -0.00003 -0.00296 D70 3.13225 -0.00000 -0.00003 -0.00001 -0.00004 3.13221 D71 -3.13983 0.00000 0.00001 0.00000 0.00002 -3.13981 D72 -0.00465 -0.00000 0.00001 -0.00001 0.00000 -0.00464 D73 -3.13429 0.00000 0.00003 0.00001 0.00004 -3.13425 D74 0.01500 0.00000 0.00003 0.00001 0.00004 0.01504 D75 0.00273 0.00000 -0.00001 0.00001 -0.00000 0.00272 D76 -3.13118 0.00000 -0.00001 0.00001 0.00000 -3.13118 D77 3.13833 -0.00000 -0.00001 -0.00000 -0.00002 3.13831 D78 -0.00160 -0.00000 -0.00001 -0.00001 -0.00002 -0.00162 D79 0.00301 0.00000 -0.00001 0.00001 -0.00000 0.00301 D80 -3.13692 0.00000 -0.00001 0.00001 -0.00000 -3.13692 D81 0.00064 0.00000 0.00001 -0.00000 0.00000 0.00064 D82 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00001 -0.00720 D85 0.00346 0.00000 -0.00005 0.00012 0.00007 0.00354 D86 -3.12311 0.00000 0.00001 0.00004 0.00005 -3.12306 D87 3.13053 0.00000 -0.00004 0.00006 0.00002 3.13055 D88 0.00395 -0.00000 0.00002 -0.00002 -0.00000 0.00395 D89 -2.92906 -0.00000 0.00016 0.00009 0.00025 -2.92881 D90 0.21424 0.00000 0.00016 0.00010 0.00026 0.21450 D91 0.22757 0.00000 0.00015 0.00016 0.00031 0.22788 D92 -2.91231 0.00000 0.00015 0.00017 0.00032 -2.91199 D93 -3.14149 0.00000 0.00000 0.00000 0.00001 -3.14148 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00001 0.00001 -0.00156 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00001 -0.00001 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00001 -0.00001 -0.00000 -0.00184 D100 3.13915 -0.00000 0.00001 -0.00000 0.00000 3.13916 D101 -3.13021 0.00000 0.00001 0.00001 0.00002 -3.13019 D102 0.02503 0.00000 0.00002 0.00002 0.00004 0.02507 D103 0.00967 0.00000 0.00001 0.00000 0.00001 0.00969 D104 -3.11826 0.00000 0.00002 0.00001 0.00003 -3.11823 D105 3.13223 -0.00000 -0.00001 -0.00001 -0.00002 3.13221 D106 -0.00737 -0.00000 -0.00002 -0.00001 -0.00003 -0.00740 D107 -0.00769 -0.00000 -0.00001 -0.00000 -0.00001 -0.00771 D108 3.13589 -0.00000 -0.00001 -0.00001 -0.00002 3.13587 D109 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00511 D110 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12303 -0.00000 -0.00001 -0.00001 -0.00002 3.12301 D112 -0.01179 -0.00000 -0.00001 -0.00000 -0.00001 -0.01181 D113 0.00119 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13861 0.00000 0.00001 -0.00000 0.00001 -3.13860 D115 3.14077 0.00000 0.00000 0.00000 0.00001 3.14078 D116 0.00097 0.00000 0.00001 0.00000 0.00001 0.00098 D117 -0.00154 -0.00000 -0.00001 -0.00000 -0.00001 -0.00154 D118 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13331 -0.00000 -0.00001 -0.00001 -0.00001 3.13330 D120 -0.00530 -0.00000 -0.00000 -0.00001 -0.00001 -0.00531 D121 0.00348 0.00000 0.00001 -0.00000 0.00001 0.00349 D122 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13990 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00001 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000937 0.000006 NO RMS Displacement 0.000163 0.000004 NO Predicted change in Energy=-2.108201D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757840 -1.710374 2.595228 2 9 0 -3.549845 -0.978432 1.772311 3 9 0 -6.993215 -0.952007 -1.392032 4 8 0 -0.814932 0.230093 -1.271343 5 7 0 -2.110109 2.017319 0.699234 6 7 0 1.553253 -1.056754 0.251073 7 7 0 -1.842742 2.724426 -0.423157 8 7 0 -3.649772 3.570917 0.627774 9 7 0 8.624523 1.004021 -1.667053 10 6 0 -1.512308 -0.225134 -0.138760 11 6 0 -0.879974 -1.585558 0.283896 12 6 0 -1.358471 0.815052 0.998571 13 6 0 -2.998317 -0.432558 -0.467513 14 6 0 -0.817000 -2.562786 -0.894409 15 6 0 0.486858 -1.414933 0.895905 16 6 0 -3.943212 -0.794423 0.490843 17 6 0 -3.470633 -0.256729 -1.768091 18 6 0 2.655277 -0.987997 1.077174 19 6 0 -5.286970 -0.974850 0.214098 20 6 0 -4.810372 -0.427800 -2.098981 21 6 0 -3.193726 2.528224 1.301904 22 6 0 2.412440 -1.306120 2.384751 23 6 0 -5.696844 -0.783878 -1.096129 24 6 0 3.949621 -0.574727 0.501324 25 6 0 -2.792868 3.643643 -0.419506 26 6 0 5.148083 -0.722960 1.210105 27 6 0 3.983994 -0.018912 -0.783201 28 6 0 6.352195 -0.316643 0.658053 29 6 0 5.183030 0.388872 -1.346214 30 6 0 6.372910 0.242781 -0.624795 31 6 0 7.618186 0.663621 -1.201731 32 1 0 -1.533983 -2.003042 1.054594 33 1 0 -0.303067 1.077004 1.095268 34 1 0 -1.721822 0.427180 1.949158 35 1 0 -0.154885 -2.176362 -1.669894 36 1 0 -1.811709 -2.712855 -1.320776 37 1 0 -0.436163 -3.529546 -0.556877 38 1 0 -1.005214 1.178582 -1.369811 39 1 0 -2.756101 0.015095 -2.535210 40 1 0 -5.984591 -1.252244 0.993839 41 1 0 -5.164946 -0.288913 -3.112926 42 1 0 -3.601854 2.117784 2.214119 43 1 0 3.096776 -1.312740 3.220026 44 1 0 -2.862317 4.390688 -1.196817 45 1 0 5.149687 -1.170628 2.197792 46 1 0 3.056723 0.090439 -1.333008 47 1 0 7.276153 -0.436034 1.212236 48 1 0 5.202010 0.821013 -2.340264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446244 0.000000 3 F 8.749412 4.676597 0.000000 4 O 4.603194 4.266628 6.291511 0.000000 5 N 5.071057 3.492686 6.085639 2.958857 0.000000 6 N 2.560267 5.325590 8.703613 3.095484 4.803227 7 N 5.961638 4.630922 6.401738 2.827986 1.353236 8 N 7.154715 4.692177 5.976209 4.775360 2.188455 9 N 9.349849 12.805256 15.742154 9.479391 11.038950 10 C 3.851519 2.893304 5.669160 1.405812 2.467427 11 C 2.835537 3.116440 6.370388 2.391566 3.829681 12 C 3.661402 2.935537 6.370857 2.406267 1.449140 13 C 5.012176 2.370438 4.133252 2.419177 2.855189 14 C 3.922282 4.134008 6.402177 2.818201 5.018883 15 C 1.745971 4.153744 7.835843 3.016245 4.308511 16 C 5.231375 1.353054 3.587837 3.733774 3.362972 17 C 6.247529 3.614080 3.610182 2.745270 3.620775 18 C 2.535071 6.243945 9.959501 4.363671 5.646563 19 C 6.538387 2.333590 2.343384 4.863902 4.390999 20 C 7.394970 4.108409 2.353587 4.132959 4.593477 21 C 5.937447 3.555944 5.814243 4.190664 1.341067 22 C 1.716223 6.002609 10.141786 5.113013 5.860005 23 C 7.493160 3.588230 1.340300 4.989178 4.892310 24 C 3.982662 7.617111 11.111831 5.146945 6.593800 25 C 7.096594 5.171136 6.301485 4.036110 2.088700 26 C 4.708267 8.719822 12.419126 6.528663 7.775054 27 C 4.968189 8.013118 11.033606 4.830111 6.594084 28 C 6.082100 9.986488 13.516897 7.442392 8.778364 29 C 6.286820 9.373251 12.249939 6.000531 7.747618 30 C 6.761093 10.280981 13.441334 7.216873 8.767192 31 C 8.192502 11.673311 14.701683 8.444540 10.004294 32 H 2.776988 2.372476 6.074032 3.303621 4.076947 33 H 3.338395 3.901893 7.420352 2.565172 2.075196 34 H 3.336955 2.312724 6.391658 3.351554 2.059518 35 H 4.386511 4.980921 6.952626 2.526962 5.198330 36 H 4.789848 3.949244 5.472994 3.107565 5.152090 37 H 3.830247 4.650625 7.094795 3.845623 5.928543 38 H 5.213057 4.582662 6.355789 0.972386 2.491028 39 H 6.453404 4.491310 4.493916 2.326311 3.858476 40 H 6.945121 2.570793 2.607651 5.835559 5.078232 41 H 8.347633 5.191293 2.596870 4.752202 5.402156 42 H 5.814376 3.128011 5.824884 4.845488 2.128443 43 H 2.453387 6.810670 11.099961 6.152576 6.674979 44 H 8.044134 6.173804 6.756242 4.637660 3.129490 45 H 4.442702 8.712051 12.664308 7.040852 8.069283 46 H 4.894775 7.377821 10.104030 3.874664 5.876992 47 H 6.784174 10.854037 14.514245 8.489850 9.715145 48 H 7.107577 9.835967 12.359864 6.139655 8.008544 6 7 8 9 10 6 N 0.000000 7 N 5.126859 0.000000 8 N 6.973428 2.255297 0.000000 9 N 7.611101 10.680388 12.748078 0.000000 10 C 3.200191 2.981605 4.423385 10.324816 0.000000 11 C 2.490241 4.472450 5.863384 10.042289 1.558601 12 C 3.541264 2.429308 3.603101 10.334478 1.548927 13 C 4.650029 3.362122 4.201412 11.772555 1.536010 14 C 3.032879 5.406369 6.925601 10.122323 2.553248 15 C 1.296649 4.929630 6.484003 8.868015 2.546138 16 C 5.507942 4.198770 4.377334 12.877844 2.574837 17 C 5.473252 3.653240 4.519196 12.161106 2.547696 18 C 1.378995 6.022063 7.793542 6.865188 4.407859 19 C 6.840812 5.094452 4.849283 14.176892 3.864538 20 C 6.812786 4.642385 4.977140 13.517879 3.841974 21 C 6.040705 2.199884 1.322739 12.280427 3.533223 22 C 2.313648 6.498939 7.976394 7.768130 4.789601 23 C 7.379248 5.255016 5.111418 14.443824 4.328867 24 C 2.457144 6.729824 8.657547 5.389713 5.510407 25 C 6.436783 1.322012 1.355126 11.784769 4.084861 26 C 3.735500 7.963896 9.807076 4.831784 6.813815 27 C 2.838193 6.450301 8.552900 4.833435 5.537794 28 C 4.872704 8.807616 10.730954 3.509095 7.905295 29 C 4.220953 7.461120 9.593771 3.510728 6.830996 30 C 5.068041 8.584646 10.634828 2.595293 7.914028 31 C 6.469447 9.714023 11.779912 1.159789 9.235026 32 H 3.327481 4.962663 5.977270 10.938237 2.141383 33 H 2.951527 2.718494 4.199832 9.345459 2.163481 34 H 3.976389 3.304518 3.917413 10.975271 2.197456 35 H 2.803814 5.331129 7.108075 9.337711 2.827412 36 H 4.066491 5.510963 6.830894 11.083773 2.770480 37 H 3.274944 6.411592 7.883353 10.192240 3.500293 38 H 3.764272 1.996807 4.087456 9.635904 1.934696 39 H 5.242400 3.554640 4.842209 11.456450 2.710665 40 H 7.576873 5.914110 5.371059 15.019896 4.726421 41 H 7.552500 5.229924 5.584522 13.925217 4.710785 42 H 6.364461 3.227648 2.151832 12.875878 3.923201 43 H 3.355991 7.346450 8.722717 7.733493 5.805858 44 H 7.160186 2.101074 2.149707 11.984912 4.924207 45 H 4.091091 8.422285 10.118186 5.633881 7.122893 46 H 2.466938 5.636530 7.806117 5.652133 4.733060 47 H 5.836156 9.788629 11.652171 3.490296 8.894196 48 H 4.853294 7.544985 9.732690 3.492893 7.143046 11 12 13 14 15 11 C 0.000000 12 C 2.550029 0.000000 13 C 2.526144 2.528839 0.000000 14 C 1.532104 3.909777 3.078678 0.000000 15 C 1.507281 2.896310 3.869162 2.494561 0.000000 16 C 3.170512 3.086921 1.393636 3.849576 4.491617 17 C 3.562015 3.642027 1.394812 3.622567 4.909180 18 C 3.672107 4.400834 5.887079 4.292296 2.217471 19 C 4.449657 4.387738 2.448797 4.871443 5.830576 20 C 4.739888 4.801575 2.438289 4.685742 6.164772 21 C 4.828353 2.528859 3.454743 6.032496 5.409253 22 C 3.915567 4.543197 6.178577 4.770889 2.436467 23 C 5.074386 5.076004 2.792961 5.197892 6.527219 24 C 4.939032 5.509499 7.016601 5.349871 3.585020 25 C 5.612351 3.474099 4.081657 6.530647 6.170583 26 C 6.159497 6.689206 8.322413 6.587575 4.722771 27 C 5.220274 5.693166 7.001673 5.434446 4.122892 28 C 7.352170 7.800709 9.418727 7.671548 5.972018 29 C 6.581463 6.962104 8.269299 6.701998 5.507708 30 C 7.534777 7.920674 9.396846 7.722610 6.301283 31 C 8.915414 9.243627 10.698168 9.036399 7.718569 32 H 1.093616 2.824110 2.632015 2.150812 2.110652 33 H 2.842601 1.091717 3.461998 4.179834 2.621732 34 H 2.744617 1.089074 2.865116 4.224272 3.062840 35 H 2.166125 4.185438 3.545656 1.090457 2.752260 36 H 2.171152 4.246284 2.708478 1.092592 3.446982 37 H 2.164014 4.705912 4.020442 1.092516 2.726560 38 H 3.223492 2.422020 2.717052 3.776145 3.753141 39 H 3.745571 3.883415 2.129421 3.619090 4.932982 40 H 5.164517 5.067023 3.424218 5.655705 6.474234 41 H 5.619669 5.710727 3.422444 5.384882 7.020081 42 H 4.984890 2.864861 3.749620 6.271052 5.561954 43 H 4.950740 5.414018 7.177940 5.814536 3.496235 44 H 6.468207 4.457180 4.879967 7.254348 7.021516 45 H 6.339714 6.909210 8.604566 6.863028 4.847326 46 H 4.573940 5.045321 6.138902 4.715686 3.720001 47 H 8.288886 8.727406 10.410874 8.629029 6.866793 48 H 7.047576 7.361234 8.504351 7.054719 6.140432 16 17 18 19 20 16 C 0.000000 17 C 2.369648 0.000000 18 C 6.627315 6.793899 0.000000 19 C 1.383773 2.782777 7.989015 0.000000 20 C 2.755643 1.390558 8.132509 2.424200 0.000000 21 C 3.501362 4.154216 6.828261 4.223331 4.787237 22 C 6.651543 7.277216 1.367454 8.006396 8.546596 23 C 2.365125 2.384414 8.632661 1.386059 1.385041 24 C 7.895897 7.766050 1.475710 9.249714 9.138963 25 C 4.674233 4.182218 7.305780 5.287010 4.844337 26 C 9.119982 9.130678 2.510377 10.485504 10.497999 27 C 8.066300 7.523167 2.483064 9.373323 8.901648 28 C 10.307843 10.118188 3.780685 11.666211 11.498543 29 C 9.384203 8.687962 3.762727 10.673107 10.054934 30 C 10.427982 9.922298 4.269931 11.753262 11.299943 31 C 11.775254 11.141352 5.705411 13.085572 12.508609 32 H 2.753717 3.842886 4.310537 3.981020 4.812603 33 H 4.137417 4.473382 3.607819 5.461305 5.725684 34 H 2.924648 4.164614 4.682102 4.205520 5.163096 35 H 4.574928 3.832600 4.105558 5.597441 4.991507 36 H 3.391998 2.997445 5.355303 4.177790 3.849553 37 H 4.569245 4.624541 4.322800 5.536352 5.579661 38 H 3.998326 2.880458 4.907239 5.047719 4.194207 39 H 3.349859 1.083013 6.583200 3.865745 2.146271 40 H 2.151705 3.865138 8.644310 1.082414 3.409404 41 H 3.838662 2.163403 8.899525 3.399189 1.083096 42 H 3.401052 4.638267 7.077443 4.050196 5.152023 43 H 7.568257 8.314285 2.211831 8.912742 9.570681 44 H 5.558948 4.721746 8.033998 6.054636 5.275096 45 H 9.259374 9.532752 2.740660 10.625308 10.872756 46 H 7.287558 6.551046 2.670797 8.552519 7.921267 47 H 11.248244 11.153830 4.655685 12.614224 12.531892 48 H 9.708753 8.758062 4.630037 10.943883 10.092846 21 22 23 24 25 21 C 0.000000 22 C 6.877779 0.000000 23 C 4.794391 8.840234 0.000000 24 C 7.829217 2.538732 9.780076 0.000000 25 C 2.089999 7.710982 5.337962 8.006481 0.000000 26 C 8.953457 3.033745 11.087599 1.400234 9.207690 27 C 7.896533 3.763324 9.716054 1.400041 7.711838 28 C 9.981604 4.413867 12.185024 2.421474 10.023831 29 C 9.042091 4.946642 10.945755 2.421408 8.664138 30 C 10.022771 5.209778 12.122506 2.794422 9.778522 31 C 11.253549 6.621368 13.393895 4.229925 10.857368 32 H 4.832006 4.222472 4.841629 5.693514 5.970160 33 H 3.241087 3.836147 6.112113 4.600689 3.883463 34 H 2.645718 4.504019 5.151818 5.938460 4.135618 35 H 6.340290 4.877358 5.742954 4.911862 6.511136 36 H 6.021407 5.792519 4.343465 6.409725 6.494616 37 H 6.910557 4.659542 5.958544 5.393130 7.551660 38 H 3.707989 5.652507 5.092891 5.579035 3.189877 39 H 4.607687 7.257096 3.370057 7.384791 4.200467 40 H 4.709116 8.511619 2.161048 9.969462 6.012849 41 H 5.595775 9.416790 2.143683 9.809170 5.324121 42 H 1.080354 6.922713 4.875076 8.198052 3.149394 43 H 7.615945 1.079835 9.810027 2.943357 8.514684 44 H 3.134040 8.550105 5.900916 8.598926 1.080329 45 H 9.170423 2.746968 11.342253 2.161773 9.649437 46 H 7.207890 4.023333 8.800311 2.145806 6.904887 47 H 10.881785 5.078144 13.181358 3.404475 10.985970 48 H 9.309583 5.884910 11.086413 3.404583 8.693366 26 27 28 29 30 26 C 0.000000 27 C 2.413308 0.000000 28 C 1.385547 2.788232 0.000000 29 C 2.787859 1.385987 2.425240 0.000000 30 C 2.408261 2.408422 1.399674 1.399143 0.000000 31 C 3.720345 3.721339 2.454068 2.454861 1.435504 32 H 6.805351 6.145107 8.074218 7.523523 8.389460 33 H 5.741785 4.807138 6.813657 6.044140 6.944294 34 H 7.004614 6.342012 8.210358 7.651008 8.496112 35 H 6.207112 4.750909 7.156814 5.931150 7.039645 36 H 7.668360 6.413774 8.735384 7.651650 8.729730 37 H 6.494840 5.649209 7.607931 6.895824 7.784507 38 H 6.937931 5.164330 7.776851 6.238475 7.474456 39 H 8.777712 6.964163 9.657538 8.036369 9.329543 40 H 11.147346 10.200572 12.376768 11.527570 12.552407 41 H 11.190869 9.444767 12.118812 10.519567 11.815059 42 H 9.254148 8.431754 10.364886 9.635315 10.539022 43 H 2.931805 4.299648 4.260712 5.300801 5.285391 44 H 9.803529 8.153994 10.512219 8.986905 10.140107 45 H 1.084405 3.401707 2.132161 3.872097 3.385410 46 H 3.391581 1.083548 3.871715 2.147189 3.394388 47 H 2.147328 3.872218 1.084007 3.406949 2.156692 48 H 3.871935 2.147902 3.406919 1.084086 2.155967 31 32 33 34 35 31 C 0.000000 32 H 9.796136 0.000000 33 H 8.257926 3.317151 0.000000 34 H 9.860007 2.596441 1.778837 0.000000 35 H 8.288867 3.058560 4.272291 4.725597 0.000000 36 H 10.016870 2.494664 4.740918 4.534355 1.776169 37 H 9.103353 2.476340 4.895671 4.856831 1.774551 38 H 8.640397 4.034857 2.565140 3.477598 3.474013 39 H 10.479722 4.295712 4.508370 4.620509 3.509641 40 H 13.911384 4.513900 6.141286 4.680203 6.475719 41 H 12.960264 5.787085 6.573621 6.163813 5.544864 42 H 11.818287 4.754134 3.635525 2.542216 6.738460 43 H 6.625789 5.158444 4.667377 5.278382 5.935525 44 H 11.123488 6.907467 4.773250 5.187222 7.118999 45 H 4.584181 6.831637 5.999995 7.059210 6.641459 46 H 4.599208 5.581925 4.261223 5.806935 3.945416 47 H 2.674596 8.949797 7.729654 9.069275 8.158170 48 H 2.675619 8.054437 6.494173 8.154366 6.174947 36 37 38 39 40 36 H 0.000000 37 H 1.772753 0.000000 38 H 3.974434 4.811565 0.000000 39 H 3.131843 4.675510 2.403635 0.000000 40 H 4.990367 6.194826 6.024114 4.948079 0.000000 41 H 4.509046 6.276661 4.742928 2.495739 4.297132 42 H 6.247814 7.042183 4.524289 5.262388 4.303907 43 H 6.831723 5.626800 6.640754 8.315170 9.350444 44 H 7.181885 8.308180 3.714348 4.576942 6.811039 45 H 7.951089 6.659911 7.491955 9.290249 11.199478 46 H 5.617851 5.089885 4.205324 5.936320 9.431987 47 H 9.705118 8.495846 8.823548 10.718815 13.287635 48 H 7.919586 7.341446 6.292794 8.001189 11.855576 41 42 43 44 45 41 H 0.000000 42 H 6.050856 0.000000 43 H 10.459950 7.592890 0.000000 44 H 5.556279 4.165031 9.356729 0.000000 45 H 11.634982 9.348978 2.297738 10.326849 0.000000 46 H 8.420681 7.812098 4.764518 7.317495 4.293872 47 H 13.172305 11.218591 4.718795 11.484309 2.456178 48 H 10.454794 9.996601 6.316782 8.892886 4.956140 46 47 48 46 H 0.000000 47 H 4.955707 0.000000 48 H 2.480032 4.301453 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833250 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7570484611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7149049027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 -0.000001 0.000004 Rot= 1.000000 0.000003 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2284 2026. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 -0.000000804 0.000001096 -0.000002243 2 9 0.000000717 -0.000001137 -0.000003595 3 9 0.000002507 0.000001513 0.000001390 4 8 0.000004696 0.000000396 0.000000306 5 7 0.000004744 0.000000445 0.000002587 6 7 0.000002783 0.000002982 -0.000002588 7 7 0.000004540 0.000001694 0.000002212 8 7 0.000000987 0.000003748 0.000009269 9 7 0.000002684 0.000003279 -0.000000610 10 6 -0.000001100 0.000000488 -0.000000427 11 6 -0.000001181 -0.000001082 -0.000000665 12 6 -0.000000035 0.000000756 0.000002983 13 6 0.000000046 0.000000630 -0.000003019 14 6 0.000000426 -0.000001022 -0.000004727 15 6 -0.000001309 -0.000005027 0.000001522 16 6 -0.000004588 -0.000002465 0.000004399 17 6 -0.000000755 0.000001190 0.000000500 18 6 -0.000004002 -0.000000712 -0.000003202 19 6 0.000006289 0.000000056 0.000003917 20 6 -0.000000861 0.000002187 0.000001120 21 6 -0.000005323 -0.000002344 -0.000001008 22 6 0.000002198 -0.000005171 -0.000000330 23 6 -0.000004463 0.000001744 -0.000005331 24 6 0.000000837 -0.000000021 0.000000104 25 6 -0.000005249 -0.000005783 0.000005418 26 6 0.000002255 -0.000002120 0.000000708 27 6 0.000000089 0.000002016 -0.000004177 28 6 0.000000885 -0.000001899 0.000002507 29 6 -0.000001064 0.000001588 -0.000000821 30 6 0.000001241 0.000002464 -0.000002769 31 6 -0.000005831 -0.000002045 0.000000921 32 1 -0.000000187 0.000000434 -0.000002289 33 1 0.000000279 -0.000002171 0.000001369 34 1 0.000000312 -0.000002004 0.000000744 35 1 -0.000000081 0.000001851 -0.000002128 36 1 0.000000398 0.000001771 -0.000002029 37 1 -0.000000853 0.000001181 -0.000002523 38 1 -0.000002097 0.000001576 0.000000997 39 1 -0.000000282 0.000002430 0.000000937 40 1 -0.000001153 -0.000001130 -0.000000705 41 1 -0.000000665 0.000003117 0.000000097 42 1 0.000001030 -0.000001633 0.000002368 43 1 0.000000723 -0.000003754 -0.000001953 44 1 0.000001006 0.000000588 0.000004941 45 1 0.000000002 -0.000001976 -0.000002942 46 1 0.000000613 0.000001263 0.000000451 47 1 0.000000089 -0.000001311 -0.000001622 48 1 -0.000000492 0.000002323 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009269 RMS 0.000002535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004035 RMS 0.000001155 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.51D-09 DEPred=-2.11D-09 R= 7.17D-01 Trust test= 7.17D-01 RLast= 7.84D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00325 0.00338 0.00548 0.00698 Eigenvalues --- 0.00774 0.00975 0.01294 0.01422 0.01512 Eigenvalues --- 0.01731 0.01816 0.01845 0.02086 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02174 0.02189 Eigenvalues --- 0.02192 0.02207 0.02215 0.02216 0.02219 Eigenvalues --- 0.02247 0.02257 0.02278 0.02287 0.02302 Eigenvalues --- 0.02457 0.02487 0.02511 0.02814 0.03822 Eigenvalues --- 0.04491 0.04922 0.05124 0.05410 0.05561 Eigenvalues --- 0.05623 0.05690 0.06002 0.06487 0.06627 Eigenvalues --- 0.07426 0.08035 0.08389 0.09314 0.12746 Eigenvalues --- 0.14804 0.15381 0.15902 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16034 0.16107 0.16234 0.16344 0.17070 Eigenvalues --- 0.17753 0.19193 0.20463 0.21945 0.22306 Eigenvalues --- 0.22753 0.23033 0.23465 0.23985 0.24156 Eigenvalues --- 0.24467 0.24745 0.24809 0.24997 0.25111 Eigenvalues --- 0.25178 0.25288 0.25894 0.26162 0.27091 Eigenvalues --- 0.27543 0.28803 0.29093 0.30073 0.31247 Eigenvalues --- 0.31600 0.32680 0.33585 0.34134 0.34513 Eigenvalues --- 0.34613 0.34632 0.34689 0.34906 0.35156 Eigenvalues --- 0.35470 0.35491 0.35523 0.35597 0.35663 Eigenvalues --- 0.35673 0.35790 0.35950 0.36059 0.36142 Eigenvalues --- 0.36834 0.40121 0.40734 0.41972 0.42647 Eigenvalues --- 0.43083 0.43355 0.44804 0.45731 0.46594 Eigenvalues --- 0.46706 0.46872 0.47649 0.47708 0.47842 Eigenvalues --- 0.48588 0.49184 0.49691 0.50508 0.52235 Eigenvalues --- 0.52954 0.53471 0.55355 0.57003 0.61742 Eigenvalues --- 0.63299 0.66675 1.29365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.13580582D-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: 1.06552 -0.06552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29941 -0.00000 -0.00000 -0.00001 -0.00001 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55690 -0.00000 -0.00000 -0.00001 -0.00001 2.55690 R4 2.53280 -0.00000 0.00000 -0.00000 -0.00000 2.53280 R5 2.65660 0.00000 0.00000 0.00000 0.00001 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73848 -0.00000 0.00000 -0.00000 -0.00000 2.73848 R9 2.53425 0.00000 -0.00000 0.00000 0.00000 2.53425 R10 2.45031 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00001 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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-0.00000 2.04660 R32 2.58411 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61927 0.00000 -0.00000 0.00001 0.00001 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04675 0.00000 -0.00000 0.00000 0.00000 2.04675 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61914 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64500 0.00000 0.00000 0.00000 0.00000 2.64500 R48 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04862 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.001913D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757847 -1.710321 2.595246 2 9 0 -3.549845 -0.978394 1.772300 3 9 0 -6.993203 -0.952001 -1.392053 4 8 0 -0.814893 0.230097 -1.271327 5 7 0 -2.110120 2.017328 0.699247 6 7 0 1.553249 -1.056723 0.251084 7 7 0 -1.842773 2.724432 -0.423153 8 7 0 -3.649814 3.570895 0.627791 9 7 0 8.624533 1.004014 -1.667052 10 6 0 -1.512300 -0.225123 -0.138757 11 6 0 -0.879974 -1.585542 0.283917 12 6 0 -1.358474 0.815065 0.998578 13 6 0 -2.998308 -0.432552 -0.467528 14 6 0 -0.817002 -2.562790 -0.894374 15 6 0 0.486859 -1.414913 0.895924 16 6 0 -3.943209 -0.794404 0.490833 17 6 0 -3.470616 -0.256745 -1.768110 18 6 0 2.655281 -0.987982 1.077172 19 6 0 -5.286963 -0.974828 0.214082 20 6 0 -4.810355 -0.427817 -2.099006 21 6 0 -3.193761 2.528197 1.301906 22 6 0 2.412458 -1.306113 2.384751 23 6 0 -5.696831 -0.783874 -1.096152 24 6 0 3.949628 -0.574724 0.501315 25 6 0 -2.792933 3.643616 -0.419505 26 6 0 5.148096 -0.723016 1.210075 27 6 0 3.983995 -0.018861 -0.783190 28 6 0 6.352210 -0.316708 0.658022 29 6 0 5.183033 0.388915 -1.346204 30 6 0 6.372919 0.242767 -0.624807 31 6 0 7.618195 0.663601 -1.201742 32 1 0 -1.533986 -2.003009 1.054621 33 1 0 -0.303070 1.077016 1.095283 34 1 0 -1.721829 0.427189 1.949161 35 1 0 -0.154845 -2.176405 -1.669842 36 1 0 -1.811705 -2.712821 -1.320769 37 1 0 -0.436221 -3.529560 -0.556810 38 1 0 -1.005216 1.178575 -1.369830 39 1 0 -2.756076 0.015061 -2.535228 40 1 0 -5.984595 -1.252209 0.993819 41 1 0 -5.164924 -0.288947 -3.112955 42 1 0 -3.601877 2.117759 2.214127 43 1 0 3.096805 -1.312745 3.220017 44 1 0 -2.862394 4.390658 -1.196818 45 1 0 5.149700 -1.170726 2.197742 46 1 0 3.056718 0.090533 -1.332977 47 1 0 7.276175 -0.436144 1.212184 48 1 0 5.202009 0.821095 -2.340237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446254 0.000000 3 F 8.749422 4.676595 0.000000 4 O 4.603165 4.266624 6.291537 0.000000 5 N 5.071037 3.492649 6.085634 2.958880 0.000000 6 N 2.560264 5.325581 8.703603 3.095439 4.803219 7 N 5.961627 4.630878 6.401707 2.828011 1.353238 8 N 7.154690 4.692113 5.976170 4.775391 2.188455 9 N 9.349842 12.805256 15.742150 9.479363 11.038975 10 C 3.851513 2.893294 5.669162 1.405815 2.467433 11 C 2.835537 3.116429 6.370386 2.391561 3.829677 12 C 3.661385 2.935515 6.370856 2.406271 1.449140 13 C 5.012183 2.370436 4.133250 2.419193 2.855198 14 C 3.922283 4.133993 6.402170 2.818211 5.018890 15 C 1.745966 4.153742 7.835844 3.016221 4.308510 16 C 5.231385 1.353051 3.587835 3.733787 3.362958 17 C 6.247532 3.614078 3.610182 2.745300 3.620802 18 C 2.535069 6.243948 9.959498 4.363631 5.646571 19 C 6.538396 2.333589 2.343383 4.863917 4.390981 20 C 7.394978 4.108410 2.353587 4.132991 4.593498 21 C 5.937421 3.555875 5.814203 4.190681 1.341068 22 C 1.716225 6.002629 10.141800 5.112988 5.860025 23 C 7.493170 3.588232 1.340299 4.989203 4.892309 24 C 3.982661 7.617116 11.111828 5.146908 6.593819 25 C 7.096577 5.171064 6.301413 4.036131 2.088697 26 C 4.708265 8.719834 12.419124 6.528631 7.775097 27 C 4.968189 8.013113 11.033600 4.830071 6.594082 28 C 6.082096 9.986498 13.516895 7.442362 8.778408 29 C 6.286819 9.373247 12.249934 6.000496 7.747624 30 C 6.761089 10.280983 13.441330 7.216841 8.767220 31 C 8.192496 11.673311 14.701678 8.444510 10.004321 32 H 2.776994 2.372465 6.074033 3.303618 4.076927 33 H 3.338365 3.901873 7.420352 2.565167 2.075201 34 H 3.336940 2.312701 6.391655 3.351555 2.059514 35 H 4.386481 4.980924 6.952659 2.527000 5.198373 36 H 4.789863 3.949234 5.472978 3.107546 5.152070 37 H 3.830260 4.650576 7.094748 3.845640 5.928540 38 H 5.213055 4.582645 6.355771 0.972387 2.491064 39 H 6.453399 4.491305 4.493918 2.326344 3.858518 40 H 6.945139 2.570800 2.607643 5.835574 5.078208 41 H 8.347639 5.191294 2.596872 4.752238 5.402186 42 H 5.814348 3.127952 5.824865 4.845507 2.128447 43 H 2.453391 6.810701 11.099982 6.152554 6.675009 44 H 8.044118 6.173732 6.756160 4.637680 3.129485 45 H 4.442695 8.712066 12.664302 7.040818 8.069335 46 H 4.894775 7.377807 10.104023 3.874617 5.876963 47 H 6.784172 10.854054 14.514244 8.489823 9.715203 48 H 7.107576 9.835958 12.359858 6.139622 8.008537 6 7 8 9 10 6 N 0.000000 7 N 5.126861 0.000000 8 N 6.973423 2.255300 0.000000 9 N 7.611106 10.680432 12.748129 0.000000 10 C 3.200176 2.981605 4.423383 10.324817 0.000000 11 C 2.490241 4.472450 5.863370 10.042297 1.558598 12 C 3.541253 2.429310 3.603098 10.334492 1.548930 13 C 4.650017 3.362109 4.201401 11.772553 1.536013 14 C 3.032887 5.406383 6.925597 10.122337 2.553250 15 C 1.296652 4.929637 6.483999 8.868020 2.546134 16 C 5.507934 4.198739 4.377291 12.877846 2.574836 17 C 5.473238 3.653245 4.519212 12.161100 2.547704 18 C 1.378993 6.022083 7.793556 6.865187 4.407852 19 C 6.840803 5.094413 4.849228 14.176890 3.864536 20 C 6.812775 4.642381 4.977145 13.517875 3.841983 21 C 6.040694 2.199887 1.322737 12.280469 3.533213 22 C 2.313649 6.498970 7.976419 7.768119 4.789609 23 C 7.379238 5.254989 5.111387 14.443820 4.328870 24 C 2.457146 6.729858 8.657579 5.389710 5.510405 25 C 6.436783 1.322012 1.355125 11.784838 4.084848 26 C 3.735498 7.963955 9.807138 4.831781 6.813818 27 C 2.838204 6.450310 8.552909 4.833434 5.537787 28 C 4.872704 8.807680 10.731023 3.509092 7.905299 29 C 4.220963 7.461141 9.593792 3.510728 6.830992 30 C 5.068045 8.584691 10.634878 2.595291 7.914028 31 C 6.469450 9.714069 11.779965 1.159789 9.235026 32 H 3.327485 4.962647 5.977233 10.938245 2.141378 33 H 2.951515 2.718513 4.199842 9.345477 2.163483 34 H 3.976381 3.304516 3.917401 10.975288 2.197456 35 H 2.803788 5.331186 7.108121 9.337695 2.827438 36 H 4.066485 5.510935 6.830858 11.083765 2.770458 37 H 3.274997 6.411605 7.883332 10.192311 3.500289 38 H 3.764261 1.996841 4.087491 9.635916 1.934694 39 H 5.242379 3.554669 4.842253 11.456440 2.710672 40 H 7.576870 5.914065 5.370987 15.019900 4.726421 41 H 7.552489 5.229930 5.584542 13.925211 4.710795 42 H 6.364449 3.227653 2.151827 12.875911 3.923199 43 H 3.355991 7.346491 8.722755 7.733472 5.805870 44 H 7.160188 2.101069 2.149707 11.984990 4.924193 45 H 4.091080 8.422353 10.118259 5.633879 7.122895 46 H 2.466955 5.636508 7.806094 5.652134 4.733046 47 H 5.836155 9.788707 11.652258 3.490290 8.894203 48 H 4.853307 7.544989 9.732696 3.492894 7.143040 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526142 2.528848 0.000000 14 C 1.532106 3.909778 3.078669 0.000000 15 C 1.507282 2.896307 3.869163 2.494563 0.000000 16 C 3.170508 3.086916 1.393639 3.849565 4.491618 17 C 3.562014 3.642044 1.394811 3.622558 4.909179 18 C 3.672105 4.400839 5.887076 4.292291 2.217470 19 C 4.449652 4.387731 2.448795 4.871432 5.830575 20 C 4.739889 4.801590 2.438290 4.685735 6.164774 21 C 4.828329 2.528855 3.454727 6.032477 5.409242 22 C 3.915570 4.543215 6.178591 4.770882 2.436468 23 C 5.074385 5.076007 2.792960 5.197883 6.527220 24 C 4.939035 5.509513 7.016600 5.349870 3.585024 25 C 5.612336 3.474095 4.081622 6.530642 6.170584 26 C 6.159492 6.689236 8.322416 6.587554 4.722768 27 C 5.220287 5.693163 7.001666 5.434474 4.122904 28 C 7.352168 7.800740 9.418729 7.671533 5.972017 29 C 6.581476 6.962106 8.269294 6.702025 5.507720 30 C 7.534783 7.920691 9.396845 7.722615 6.301288 31 C 8.915419 9.243643 10.698166 9.036405 7.718573 32 H 1.093616 2.824091 2.632016 2.150814 2.110654 33 H 2.842595 1.091717 3.462005 4.179839 2.621725 34 H 2.744602 1.089074 2.865124 4.224261 3.062834 35 H 2.166127 4.185461 3.545682 1.090456 2.752236 36 H 2.171152 4.246266 2.708445 1.092591 3.446983 37 H 2.164012 4.705906 4.020413 1.092515 2.726582 38 H 3.223493 2.422042 2.717037 3.776148 3.753146 39 H 3.745566 3.883437 2.129417 3.619078 4.932976 40 H 5.164516 5.067015 3.424220 5.655697 6.474239 41 H 5.619670 5.710745 3.422445 5.384876 7.020082 42 H 4.984868 2.864861 3.749621 6.271032 5.561942 43 H 4.950745 5.414045 7.177961 5.814526 3.496236 44 H 6.468194 4.457174 4.879927 7.254346 7.021518 45 H 6.339697 6.909247 8.604568 6.862985 4.847313 46 H 4.573961 5.045297 6.138889 4.715740 3.720019 47 H 8.288881 8.727446 10.410881 8.629005 6.866791 48 H 7.047595 7.361227 8.504344 7.054764 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627317 6.793891 0.000000 19 C 1.383770 2.782776 7.989013 0.000000 20 C 2.755647 1.390560 8.132503 2.424201 0.000000 21 C 3.501313 4.154221 6.828273 4.223274 4.787233 22 C 6.651562 7.277224 1.367455 8.006413 8.546608 23 C 2.365127 2.384413 8.632657 1.386062 1.385039 24 C 7.895900 7.766043 1.475712 9.249713 9.138958 25 C 4.674171 4.182201 7.305804 5.286932 4.844304 26 C 9.119991 9.130673 2.510378 10.485508 10.497995 27 C 8.066297 7.523156 2.483068 9.373318 8.901640 28 C 10.307851 10.118183 3.780685 11.666214 11.498539 29 C 9.384201 8.687953 3.762729 10.673102 10.054927 30 C 10.427985 9.922290 4.269931 11.753260 11.299937 31 C 11.775255 11.141344 5.705409 13.085569 12.508602 32 H 2.753713 3.842887 4.310539 3.981017 4.812606 33 H 4.137413 4.473398 3.607823 5.461297 5.725698 34 H 2.924643 4.164628 4.682111 4.205512 5.163107 35 H 4.574947 3.832635 4.105513 5.597463 4.991544 36 H 3.391981 2.997400 5.355292 4.177775 3.849519 37 H 4.569201 4.624513 4.322835 5.536301 5.579626 38 H 3.998313 2.880446 4.907242 5.047700 4.194195 39 H 3.349860 1.083013 6.583184 3.865744 2.146274 40 H 2.151706 3.865137 8.644317 1.082414 3.409403 41 H 3.838666 2.163406 8.899518 3.399191 1.083096 42 H 3.401022 4.638287 7.077451 4.050160 5.152038 43 H 7.568284 8.314299 2.211832 8.912767 9.570699 44 H 5.558884 4.721722 8.034023 6.054553 5.275053 45 H 9.259382 9.532743 2.740657 10.625311 10.872748 46 H 7.287549 6.551033 2.670799 8.552509 7.921258 47 H 11.248256 11.153827 4.655686 12.614231 12.531889 48 H 9.708748 8.758053 4.630040 10.943876 10.092839 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 4.794357 8.840249 0.000000 24 C 7.829245 2.538730 9.780072 0.000000 25 C 2.089996 7.711016 5.337898 8.006524 0.000000 26 C 8.953513 3.033741 11.087598 1.400235 9.207766 27 C 7.896538 3.763323 9.716047 1.400043 7.711858 28 C 9.981665 4.413860 12.185022 2.421473 10.023915 29 C 9.042107 4.946638 10.945748 2.421408 8.664172 30 C 10.022813 5.209772 12.122501 2.794420 9.778587 31 C 11.253593 6.621359 13.393889 4.229922 10.857438 32 H 4.831959 4.222480 4.841631 5.693520 5.970123 33 H 3.241097 3.836161 6.112116 4.600705 3.883482 34 H 2.645705 4.504043 5.151820 5.938477 4.135607 35 H 6.340314 4.877312 5.742985 4.911822 6.511183 36 H 6.021360 5.792518 4.343443 6.409712 6.494565 37 H 6.910519 4.659557 5.958498 5.393177 7.551649 38 H 3.708016 5.652526 5.092873 5.579043 3.189902 39 H 4.607713 7.257096 3.370056 7.384775 4.200483 40 H 4.709049 8.511644 2.161048 9.969469 6.012761 41 H 5.595782 9.416800 2.143682 9.809162 5.324102 42 H 1.080354 6.922734 4.875065 8.198074 3.149389 43 H 7.615984 1.079835 9.810049 2.943352 8.514732 44 H 3.134037 8.550141 5.900843 8.598972 1.080329 45 H 9.170491 2.746961 11.342250 2.161772 9.649523 46 H 7.207864 4.023332 8.800301 2.145806 6.904871 47 H 10.881862 5.078140 13.181359 3.404476 10.986072 48 H 9.309584 5.884906 11.086406 3.404584 8.693384 26 27 28 29 30 26 C 0.000000 27 C 2.413312 0.000000 28 C 1.385546 2.788234 0.000000 29 C 2.787861 1.385986 2.425242 0.000000 30 C 2.408261 2.408422 1.399676 1.399143 0.000000 31 C 3.720343 3.721337 2.454067 2.454859 1.435502 32 H 6.805349 6.145121 8.074218 7.523537 8.389466 33 H 5.741821 4.807134 6.813694 6.044144 6.944316 34 H 7.004648 6.342013 8.210392 7.651014 8.496133 35 H 6.207048 4.750909 7.156758 5.931151 7.039616 36 H 7.668333 6.413778 8.735358 7.651652 8.729716 37 H 6.494857 5.649298 7.607959 6.895913 7.784566 38 H 6.937954 5.164322 7.776874 6.238473 7.474468 39 H 8.777698 6.964146 9.657525 8.036355 9.329529 40 H 11.147359 10.200573 12.376779 11.527571 12.552412 41 H 11.190861 9.444758 12.118804 10.519559 11.815051 42 H 9.254197 8.431756 10.364938 9.635326 10.539056 43 H 2.931798 4.299641 4.260700 5.300789 5.285377 44 H 9.803609 8.154016 10.512310 8.986944 10.140178 45 H 1.084405 3.401709 2.132162 3.872098 3.385412 46 H 3.391583 1.083547 3.871717 2.147189 3.394388 47 H 2.147328 3.872221 1.084007 3.406950 2.156693 48 H 3.871938 2.147901 3.406922 1.084086 2.155967 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257946 3.317132 0.000000 34 H 9.860027 2.596411 1.778837 0.000000 35 H 8.288842 3.058561 4.272311 4.725603 0.000000 36 H 10.016856 2.494682 4.740903 4.534334 1.776170 37 H 9.103415 2.476319 4.895681 4.856804 1.774554 38 H 8.640409 4.034853 2.565172 3.477616 3.474051 39 H 10.479708 4.295710 4.508392 4.620526 3.509675 40 H 13.911387 4.513902 6.141279 4.680195 6.475740 41 H 12.960255 5.787089 6.573640 6.163827 5.544904 42 H 11.818322 4.754089 3.635530 2.542207 6.738478 43 H 6.625772 5.158453 4.667399 5.278417 5.935474 44 H 11.123566 6.907432 4.773268 5.187211 7.119051 45 H 4.584181 6.831624 6.000039 7.059252 6.641370 46 H 4.599206 5.581945 4.261195 5.806917 3.945456 47 H 2.674594 8.949795 7.729701 9.069320 8.158102 48 H 2.675618 8.054456 6.494166 8.154363 6.174975 36 37 38 39 40 36 H 0.000000 37 H 1.772753 0.000000 38 H 3.974392 4.811579 0.000000 39 H 3.131786 4.675490 2.403628 0.000000 40 H 4.990362 6.194774 6.024098 4.948078 0.000000 41 H 4.509010 6.276630 4.742918 2.495744 4.297130 42 H 6.247777 7.042137 4.524319 5.262423 4.303857 43 H 6.831722 5.626808 6.640779 8.315175 9.350478 44 H 7.181833 8.308175 3.714366 4.576952 6.810945 45 H 7.951046 6.659893 7.491981 9.290231 11.199491 46 H 5.617872 5.090004 4.205295 5.936302 9.431982 47 H 9.705085 8.495859 8.823579 10.718803 13.287650 48 H 7.919600 7.341557 6.292784 8.001176 11.855573 41 42 43 44 45 41 H 0.000000 42 H 6.050880 0.000000 43 H 10.459965 7.592926 0.000000 44 H 5.556250 4.165027 9.356778 0.000000 45 H 11.634969 9.349038 2.297736 10.326940 0.000000 46 H 8.420672 7.812073 4.764510 7.317479 4.293871 47 H 13.172298 11.218660 4.718787 11.484419 2.456182 48 H 10.454787 9.996598 6.316770 8.892906 4.956142 46 47 48 46 H 0.000000 47 H 4.955709 0.000000 48 H 2.480033 4.301454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833267 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7582220313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7160783516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 0.000010 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2284 2026. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000984 -0.000002856 -0.000001066 2 9 0.000000462 -0.000001693 -0.000001384 3 9 0.000002249 0.000001477 0.000000874 4 8 -0.000000094 0.000001710 0.000000691 5 7 0.000003263 -0.000002714 0.000000669 6 7 0.000001625 -0.000000517 -0.000003236 7 7 0.000001262 0.000000162 0.000003347 8 7 -0.000003886 -0.000000698 0.000004402 9 7 0.000001922 0.000002291 -0.000000694 10 6 -0.000000128 0.000001028 -0.000000808 11 6 -0.000000622 -0.000001473 -0.000001016 12 6 -0.000001028 -0.000000260 0.000002371 13 6 0.000001256 0.000001102 -0.000000247 14 6 0.000000413 0.000000081 -0.000002877 15 6 -0.000000874 -0.000000816 -0.000000336 16 6 -0.000002814 -0.000000925 0.000000787 17 6 -0.000000546 0.000001271 0.000000260 18 6 -0.000001479 -0.000001177 -0.000001849 19 6 0.000003944 -0.000000327 0.000002521 20 6 0.000000247 0.000002498 0.000000480 21 6 -0.000000365 0.000001738 0.000003159 22 6 0.000000227 -0.000002666 -0.000001155 23 6 -0.000004117 0.000001275 -0.000002562 24 6 0.000000129 0.000000168 -0.000000316 25 6 0.000000271 -0.000000328 0.000005995 26 6 0.000000786 -0.000002102 -0.000000022 27 6 0.000000287 0.000001060 -0.000001883 28 6 0.000001387 -0.000001119 0.000000520 29 6 -0.000001047 0.000001743 -0.000001428 30 6 0.000000462 0.000001083 -0.000001218 31 6 -0.000003851 -0.000000100 0.000000817 32 1 -0.000000169 -0.000000113 -0.000002135 33 1 -0.000000127 -0.000001547 0.000000885 34 1 0.000000764 -0.000002046 0.000000916 35 1 -0.000000097 0.000001806 -0.000002342 36 1 0.000000286 0.000001408 -0.000002214 37 1 -0.000000394 0.000000846 -0.000003023 38 1 -0.000001267 0.000000623 0.000001394 39 1 -0.000000079 0.000002825 0.000000349 40 1 -0.000000642 -0.000001021 -0.000000688 41 1 -0.000000465 0.000003154 0.000000204 42 1 0.000001284 -0.000002473 0.000002430 43 1 0.000000382 -0.000003466 -0.000001656 44 1 0.000000237 0.000000857 0.000004901 45 1 0.000000244 -0.000001995 -0.000002542 46 1 0.000000113 0.000001313 0.000000022 47 1 -0.000000010 -0.000001302 -0.000001500 48 1 -0.000000385 0.000002216 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005995 RMS 0.000001761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002541 RMS 0.000000631 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= -1.10D-09 DEPred=-1.00D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.73D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00321 0.00340 0.00548 0.00679 Eigenvalues --- 0.00750 0.00962 0.01293 0.01315 0.01518 Eigenvalues --- 0.01686 0.01816 0.01842 0.02089 0.02100 Eigenvalues --- 0.02148 0.02152 0.02159 0.02186 0.02189 Eigenvalues --- 0.02195 0.02207 0.02214 0.02217 0.02219 Eigenvalues --- 0.02247 0.02258 0.02278 0.02287 0.02302 Eigenvalues --- 0.02478 0.02491 0.02526 0.02835 0.03845 Eigenvalues --- 0.04801 0.04926 0.05163 0.05540 0.05622 Eigenvalues --- 0.05690 0.05957 0.06231 0.06472 0.06663 Eigenvalues --- 0.07628 0.08040 0.08352 0.09300 0.12690 Eigenvalues --- 0.14756 0.15547 0.15908 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16070 0.16094 0.16268 0.16348 0.17185 Eigenvalues --- 0.17816 0.19191 0.20876 0.22015 0.22211 Eigenvalues --- 0.22788 0.22965 0.23385 0.24001 0.24110 Eigenvalues --- 0.24421 0.24758 0.24810 0.24952 0.25027 Eigenvalues --- 0.25198 0.25243 0.25894 0.26278 0.27049 Eigenvalues --- 0.27683 0.28846 0.29319 0.30407 0.31427 Eigenvalues --- 0.31761 0.32860 0.33256 0.33953 0.34512 Eigenvalues --- 0.34577 0.34656 0.34691 0.34876 0.35116 Eigenvalues --- 0.35459 0.35490 0.35539 0.35573 0.35650 Eigenvalues --- 0.35739 0.35746 0.35985 0.36078 0.36190 Eigenvalues --- 0.36394 0.40380 0.40449 0.41971 0.42634 Eigenvalues --- 0.43078 0.43744 0.44666 0.45756 0.46521 Eigenvalues --- 0.46700 0.46813 0.47619 0.47704 0.47764 Eigenvalues --- 0.48307 0.49015 0.49697 0.49811 0.52202 Eigenvalues --- 0.52984 0.53696 0.55290 0.56570 0.61323 Eigenvalues --- 0.62961 0.65296 1.29079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.07131961D-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= 1.60365264D-03 Quartic linear search produced a step of 0.04972. Iteration 1 RMS(Cart)= 0.00005622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24320 -0.00000 0.00000 -0.00000 0.00000 3.24320 R3 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53280 -0.00000 -0.00000 -0.00000 -0.00000 2.53280 R5 2.65661 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73848 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53425 0.00000 0.00000 0.00000 0.00000 2.53425 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19168 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92705 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61495 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61928 0.00000 0.00000 0.00001 0.00001 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04675 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64500 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71271 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87587 -0.00000 -0.00000 -0.00001 -0.00001 1.87586 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26834 -0.00000 -0.00000 -0.00001 -0.00001 2.26834 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79162 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00001 -0.00001 1.79072 A9 1.87534 0.00000 -0.00000 0.00001 0.00001 1.87534 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92968 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90993 -0.00000 -0.00000 0.00000 0.00000 1.90993 A14 1.92190 0.00000 0.00000 0.00000 0.00000 1.92190 A15 1.94427 0.00000 0.00000 0.00001 0.00001 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85635 -0.00000 -0.00000 -0.00001 -0.00001 1.85634 A18 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87483 0.00000 0.00000 0.00000 0.00000 1.87483 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89722 0.00000 0.00000 0.00001 0.00001 1.89723 A23 1.87834 0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89883 -0.00000 -0.00000 -0.00000 -0.00000 1.89883 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91892 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89825 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18356 -0.00000 -0.00000 -0.00000 -0.00000 2.18356 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11206 0.00000 0.00000 0.00000 0.00001 2.11206 A50 2.12431 -0.00000 -0.00000 -0.00001 -0.00001 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92822 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21374 0.00000 -0.00000 -0.00000 -0.00000 2.21374 A57 1.92119 0.00000 -0.00000 -0.00000 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0.00003 -0.88562 D46 -2.96966 0.00000 -0.00000 0.00003 0.00003 -2.96963 D47 1.20672 0.00000 0.00000 0.00003 0.00003 1.20675 D48 -3.06493 0.00000 0.00000 0.00001 0.00001 -3.06492 D49 0.07172 0.00000 0.00000 0.00001 0.00001 0.07173 D50 1.15598 -0.00000 0.00000 0.00001 0.00001 1.15599 D51 -1.99055 -0.00000 0.00000 0.00001 0.00001 -1.99054 D52 -0.96259 0.00000 0.00000 0.00001 0.00001 -0.96258 D53 2.17407 0.00000 0.00000 0.00001 0.00001 2.17408 D54 1.11828 0.00000 0.00000 0.00002 0.00003 1.11830 D55 -0.98361 0.00000 0.00000 0.00002 0.00002 -0.98359 D56 -3.07232 0.00000 0.00000 0.00003 0.00003 -3.07229 D57 -1.07048 0.00000 0.00000 0.00002 0.00002 -1.07046 D58 3.11081 -0.00000 0.00000 0.00002 0.00002 3.11083 D59 1.02211 0.00000 0.00000 0.00002 0.00003 1.02213 D60 -3.12346 -0.00000 0.00000 0.00002 0.00002 -3.12344 D61 1.05783 -0.00000 0.00000 0.00002 0.00002 1.05786 D62 -1.03087 -0.00000 0.00000 0.00002 0.00003 -1.03085 D63 1.93021 -0.00000 -0.00000 -0.00001 -0.00001 1.93021 D64 -1.21959 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-0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11823 0.00000 0.00000 -0.00000 -0.00000 -3.11823 D105 3.13220 0.00000 -0.00000 0.00001 0.00001 3.13221 D106 -0.00740 0.00000 -0.00000 0.00001 0.00001 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00511 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12301 -0.00000 -0.00000 0.00000 0.00000 3.12301 D112 -0.01181 0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13330 -0.00000 -0.00000 0.00000 -0.00000 3.13330 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.963633D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710303 2.595244 2 9 0 -3.549841 -0.978363 1.772293 3 9 0 -6.993186 -0.951978 -1.392072 4 8 0 -0.814885 0.230139 -1.271320 5 7 0 -2.110145 2.017328 0.699282 6 7 0 1.553260 -1.056713 0.251080 7 7 0 -1.842839 2.724444 -0.423120 8 7 0 -3.649934 3.570806 0.627827 9 7 0 8.624565 1.003944 -1.667059 10 6 0 -1.512291 -0.225096 -0.138755 11 6 0 -0.879964 -1.585518 0.283911 12 6 0 -1.358467 0.815082 0.998591 13 6 0 -2.998297 -0.432524 -0.467534 14 6 0 -0.816983 -2.562766 -0.894382 15 6 0 0.486867 -1.414893 0.895923 16 6 0 -3.943202 -0.794376 0.490826 17 6 0 -3.470600 -0.256718 -1.768117 18 6 0 2.655290 -0.987975 1.077168 19 6 0 -5.286953 -0.974800 0.214069 20 6 0 -4.810338 -0.427789 -2.099019 21 6 0 -3.193812 2.528141 1.301944 22 6 0 2.412469 -1.306110 2.384747 23 6 0 -5.696817 -0.783847 -1.096169 24 6 0 3.949642 -0.574728 0.501311 25 6 0 -2.793054 3.643573 -0.419468 26 6 0 5.148101 -0.722966 1.210100 27 6 0 3.984023 -0.018936 -0.783227 28 6 0 6.352219 -0.316675 0.658045 29 6 0 5.183066 0.388821 -1.346244 30 6 0 6.372941 0.242728 -0.624817 31 6 0 7.618220 0.663543 -1.201754 32 1 0 -1.533981 -2.002985 1.054611 33 1 0 -0.303067 1.077050 1.095278 34 1 0 -1.721798 0.427189 1.949176 35 1 0 -0.154801 -2.176391 -1.669834 36 1 0 -1.811679 -2.712780 -1.320799 37 1 0 -0.436228 -3.529542 -0.556806 38 1 0 -1.005251 1.178607 -1.369833 39 1 0 -2.756055 0.015089 -2.535231 40 1 0 -5.984592 -1.252181 0.993800 41 1 0 -5.164902 -0.288921 -3.112970 42 1 0 -3.601899 2.117683 2.214168 43 1 0 3.096818 -1.312754 3.220011 44 1 0 -2.862557 4.390606 -1.196785 45 1 0 5.149693 -1.170618 2.197793 46 1 0 3.056755 0.090416 -1.333034 47 1 0 7.276177 -0.436068 1.212227 48 1 0 5.202053 0.820943 -2.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446260 0.000000 3 F 8.749421 4.676593 0.000000 4 O 4.603167 4.266620 6.291533 0.000000 5 N 5.071028 3.492598 6.085608 2.958888 0.000000 6 N 2.560264 5.325586 8.703600 3.095448 4.803243 7 N 5.961637 4.630818 6.401642 2.828020 1.353238 8 N 7.154680 4.691989 5.976026 4.775387 2.188459 9 N 9.349839 12.805266 15.742153 9.479377 11.039045 10 C 3.851513 2.893290 5.669159 1.405816 2.467428 11 C 2.835539 3.116434 6.370382 2.391567 3.829670 12 C 3.661378 2.935503 6.370857 2.406270 1.449138 13 C 5.012185 2.370435 4.133248 2.419191 2.855179 14 C 3.922282 4.134005 6.402172 2.818227 5.018893 15 C 1.745965 4.153745 7.835841 3.016228 4.308512 16 C 5.231389 1.353049 3.587833 3.733786 3.362920 17 C 6.247532 3.614077 3.610181 2.745298 3.620798 18 C 2.535069 6.243953 9.959494 4.363635 5.646593 19 C 6.538399 2.333588 2.343382 4.863913 4.390942 20 C 7.394979 4.108411 2.353587 4.132989 4.593487 21 C 5.937399 3.555778 5.814137 4.190680 1.341070 22 C 1.716225 6.002638 10.141800 5.112993 5.860040 23 C 7.493174 3.588234 1.340297 4.989199 4.892284 24 C 3.982662 7.617123 11.111827 5.146916 6.593858 25 C 7.096579 5.170961 6.301282 4.036129 2.088693 26 C 4.708261 8.719833 12.419122 6.528633 7.775106 27 C 4.968194 8.013133 11.033602 4.830092 6.594171 28 C 6.082092 9.986499 13.516893 7.442367 8.778432 29 C 6.286823 9.373266 12.249936 6.000517 7.747718 30 C 6.761088 10.280992 13.441329 7.216852 8.767279 31 C 8.192493 11.673319 14.701677 8.444521 10.004386 32 H 2.777000 2.372469 6.074025 3.303619 4.076903 33 H 3.338381 3.901873 7.420347 2.565152 2.075203 34 H 3.336908 2.312705 6.391679 3.351554 2.059512 35 H 4.386464 4.980944 6.952686 2.527036 5.198399 36 H 4.789870 3.949257 5.472981 3.107542 5.152060 37 H 3.830259 4.650570 7.094731 3.845661 5.928534 38 H 5.213078 4.582620 6.355725 0.972387 2.491079 39 H 6.453395 4.491303 4.493919 2.326340 3.858527 40 H 6.945149 2.570806 2.607636 5.835574 5.078166 41 H 8.347640 5.191296 2.596875 4.752236 5.402184 42 H 5.814306 3.127853 5.824827 4.845503 2.128446 43 H 2.453391 6.810711 11.099984 6.152560 6.675027 44 H 8.044126 6.173622 6.755992 4.637672 3.129480 45 H 4.442687 8.712055 12.664298 7.040813 8.069311 46 H 4.894783 7.377835 10.104027 3.874651 5.877087 47 H 6.784167 10.854050 14.514242 8.489824 9.715209 48 H 7.107582 9.835985 12.359864 6.139651 8.008661 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973456 2.255307 0.000000 9 N 7.611105 10.680546 12.748278 0.000000 10 C 3.200181 2.981596 4.423352 10.324829 0.000000 11 C 2.490240 4.472449 5.863334 10.042295 1.558599 12 C 3.541263 2.429309 3.603096 10.334519 1.548931 13 C 4.650020 3.362069 4.201321 11.772562 1.536013 14 C 3.032875 5.406391 6.925564 10.122316 2.553257 15 C 1.296653 4.929657 6.483995 8.868020 2.546136 16 C 5.507939 4.198680 4.377166 12.877857 2.574836 17 C 5.473236 3.653211 4.519141 12.161106 2.547704 18 C 1.378991 6.022133 7.793603 6.865185 4.407855 19 C 6.840803 5.094344 4.849078 14.176897 3.864533 20 C 6.812774 4.642334 4.977046 13.517879 3.841983 21 C 6.040711 2.199889 1.322736 12.280562 3.533192 22 C 2.313650 6.499010 7.976454 7.768116 4.789613 23 C 7.379238 5.254926 5.111251 14.443826 4.328869 24 C 2.457148 6.729929 8.657656 5.389706 5.510412 25 C 6.436829 1.322013 1.355126 11.784996 4.084820 26 C 3.735504 7.964000 9.807188 4.831776 6.813817 27 C 2.838201 6.450437 8.553048 4.833433 5.537808 28 C 4.872708 8.807741 10.731099 3.509088 7.905301 29 C 4.220960 7.461276 9.593949 3.510729 6.831012 30 C 5.068044 8.584791 10.635001 2.595290 7.914037 31 C 6.469447 9.714176 11.780103 1.159790 9.235035 32 H 3.327484 4.962627 5.977168 10.938244 2.141373 33 H 2.951536 2.718518 4.199863 9.345505 2.163480 34 H 3.976367 3.304516 3.917398 10.975292 2.197459 35 H 2.803759 5.331225 7.108127 9.337656 2.827460 36 H 4.066469 5.510917 6.830796 11.083732 2.770457 37 H 3.275000 6.411613 7.883286 10.192307 3.500291 38 H 3.764305 1.996856 4.087494 9.635985 1.934689 39 H 5.242374 3.554657 4.842218 11.456442 2.710670 40 H 7.576876 5.913994 5.370826 15.019912 4.726422 41 H 7.552485 5.229891 5.584458 13.925213 4.710796 42 H 6.364446 3.227652 2.151826 12.875976 3.923178 43 H 3.355992 7.346536 8.722800 7.733469 5.805876 44 H 7.160240 2.101065 2.149708 11.985183 4.924160 45 H 4.091088 8.422364 10.118268 5.633874 7.122885 46 H 2.466945 5.636672 7.806264 5.652134 4.733078 47 H 5.836161 9.788751 11.652315 3.490283 8.894201 48 H 4.853303 7.545158 9.732893 3.492898 7.143068 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526143 2.528850 0.000000 14 C 1.532108 3.909784 3.078678 0.000000 15 C 1.507282 2.896306 3.869164 2.494560 0.000000 16 C 3.170512 3.086913 1.393641 3.849578 4.491621 17 C 3.562011 3.642050 1.394810 3.622561 4.909177 18 C 3.672103 4.400845 5.887077 4.292279 2.217469 19 C 4.449652 4.387727 2.448794 4.871440 5.830575 20 C 4.739887 4.801596 2.438290 4.685740 6.164773 21 C 4.828300 2.528851 3.454681 6.032454 5.409230 22 C 3.915572 4.543220 6.178596 4.770874 2.436468 23 C 5.074384 5.076010 2.792959 5.197889 6.527220 24 C 4.939035 5.509527 7.016605 5.349857 3.585026 25 C 5.612312 3.474088 4.081544 6.530623 6.170592 26 C 6.159496 6.689227 8.322416 6.587559 4.722772 27 C 5.220282 5.693212 7.001679 5.434436 4.122905 28 C 7.352171 7.800739 9.418731 7.671533 5.972020 29 C 6.581471 6.962155 8.269307 6.701987 5.507720 30 C 7.534780 7.920714 9.396851 7.722595 6.301287 31 C 8.915414 9.243668 10.698171 9.036382 7.718571 32 H 1.093615 2.824083 2.632012 2.150817 2.110654 33 H 2.842604 1.091717 3.462003 4.179846 2.621739 34 H 2.744591 1.089074 2.865143 4.224256 3.062810 35 H 2.166128 4.185476 3.545711 1.090456 2.752222 36 H 2.171153 4.246266 2.708448 1.092591 3.446981 37 H 2.164009 4.705905 4.020409 1.092515 2.726585 38 H 3.223500 2.422053 2.717005 3.776158 3.753173 39 H 3.745560 3.883444 2.129415 3.619077 4.932971 40 H 5.164521 5.067014 3.424221 5.655709 6.474245 41 H 5.619667 5.710753 3.422446 5.384877 7.020081 42 H 4.984829 2.864853 3.749589 6.271000 5.561913 43 H 4.950746 5.414053 7.177968 5.814517 3.496236 44 H 6.468168 4.457166 4.879838 7.254323 7.021530 45 H 6.339705 6.909215 8.604562 6.863006 4.847317 46 H 4.573951 5.045374 6.138909 4.715680 3.720017 47 H 8.288887 8.727433 10.410880 8.629014 6.866795 48 H 7.047588 7.361295 8.504363 7.054713 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627321 6.793888 0.000000 19 C 1.383768 2.782775 7.989014 0.000000 20 C 2.755650 1.390561 8.132501 2.424202 0.000000 21 C 3.501231 4.154194 6.828294 4.223187 4.787194 22 C 6.651569 7.277225 1.367456 8.006417 8.546610 23 C 2.365128 2.384412 8.632657 1.386065 1.385038 24 C 7.895907 7.766043 1.475714 9.249716 9.138958 25 C 4.674063 4.182127 7.305861 5.286801 4.844204 26 C 9.119992 9.130672 2.510380 10.485507 10.497995 27 C 8.066314 7.523161 2.483070 9.373328 8.901643 28 C 10.307854 10.118183 3.780686 11.666214 11.498540 29 C 9.384218 8.687959 3.762730 10.673112 10.054931 30 C 10.427994 9.922292 4.269931 11.753264 11.299937 31 C 11.775263 11.141345 5.705406 13.085572 12.508602 32 H 2.753713 3.842880 4.310540 3.981014 4.812602 33 H 4.137412 4.473392 3.607843 5.461294 5.725694 34 H 2.924661 4.164649 4.682092 4.205532 5.163134 35 H 4.574975 3.832666 4.105480 5.597489 4.991576 36 H 3.391998 2.997391 5.355279 4.177789 3.849515 37 H 4.569194 4.624507 4.322837 5.536288 5.579617 38 H 3.998283 2.880404 4.907286 5.047660 4.194151 39 H 3.349861 1.083013 6.583177 3.865743 2.146276 40 H 2.151707 3.865137 8.644323 1.082415 3.409402 41 H 3.838670 2.163407 8.899514 3.399194 1.083096 42 H 3.400953 4.638277 7.077450 4.050093 5.152023 43 H 7.568293 8.314302 2.211833 8.912773 9.570703 44 H 5.558764 4.721626 8.034092 6.054402 5.274922 45 H 9.259376 9.532738 2.740658 10.625304 10.872746 46 H 7.287573 6.551042 2.670800 8.552524 7.921263 47 H 11.248256 11.153825 4.655688 12.614229 12.531889 48 H 9.708771 8.758062 4.630042 10.943891 10.092845 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794293 8.840253 0.000000 24 C 7.829288 2.538731 9.780075 0.000000 25 C 2.089990 7.711061 5.337772 8.006612 0.000000 26 C 8.953527 3.033733 11.087598 1.400236 9.207828 27 C 7.896636 3.763331 9.716054 1.400044 7.712008 28 C 9.981698 4.413854 12.185023 2.421473 10.024002 29 C 9.042216 4.946644 10.945755 2.421408 8.664341 30 C 10.022888 5.209771 12.122503 2.794418 9.778720 31 C 11.253678 6.621356 13.393890 4.229917 10.857586 32 H 4.831906 4.222484 4.841628 5.693522 5.970074 33 H 3.241109 3.836185 6.112113 4.600728 3.883495 34 H 2.645702 4.504022 5.151846 5.938466 4.135601 35 H 6.340322 4.877284 5.743014 4.911787 6.511204 36 H 6.021323 5.792514 4.343448 6.409694 6.494514 37 H 6.910481 4.659556 5.958486 5.393181 7.551627 38 H 3.708023 5.652566 5.092829 5.579098 3.189904 39 H 4.607709 7.257092 3.370056 7.384771 4.200442 40 H 4.708954 8.511656 2.161046 9.969479 6.012624 41 H 5.595758 9.416800 2.143682 9.809160 5.324014 42 H 1.080353 6.922722 4.875027 8.198093 3.149383 43 H 7.616002 1.079835 9.810055 2.943353 8.514786 44 H 3.134032 8.550196 5.900687 8.599077 1.080329 45 H 9.170466 2.746945 11.342247 2.161772 9.649545 46 H 7.207996 4.023343 8.800310 2.145806 6.905055 47 H 10.881877 5.078132 13.181359 3.404476 10.986141 48 H 9.309728 5.884915 11.086415 3.404585 8.693594 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385545 2.788237 0.000000 29 C 2.787864 1.385986 2.425246 0.000000 30 C 2.408261 2.408420 1.399678 1.399143 0.000000 31 C 3.720340 3.721334 2.454065 2.454857 1.435500 32 H 6.805354 6.145118 8.074222 7.523534 8.389465 33 H 5.741818 4.807193 6.813697 6.044199 6.944343 34 H 7.004613 6.342038 8.210365 7.651039 8.496132 35 H 6.207031 4.750848 7.156736 5.931092 7.039575 36 H 7.668334 6.413731 8.735351 7.651603 8.729686 37 H 6.494887 5.649269 7.607982 6.895886 7.784563 38 H 6.937995 5.164405 7.776923 6.238557 7.474533 39 H 8.777694 6.964146 9.657522 8.036355 9.329526 40 H 11.147364 10.200589 12.376785 11.527588 12.552422 41 H 11.190861 9.444757 12.118803 10.519558 11.815048 42 H 9.254185 8.431829 10.364945 9.635409 10.539104 43 H 2.931784 4.299653 4.260690 5.300799 5.285377 44 H 9.803691 8.154186 10.512420 8.987139 10.140338 45 H 1.084404 3.401711 2.132161 3.872100 3.385411 46 H 3.391585 1.083546 3.871718 2.147189 3.394386 47 H 2.147329 3.872223 1.084007 3.406953 2.156695 48 H 3.871941 2.147901 3.406926 1.084086 2.155968 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257973 3.317140 0.000000 34 H 9.860028 2.596395 1.778836 0.000000 35 H 8.288799 3.058563 4.272319 4.725604 0.000000 36 H 10.016821 2.494694 4.740902 4.534338 1.776170 37 H 9.103408 2.476309 4.895692 4.856784 1.774556 38 H 8.640474 4.034849 2.565180 3.477627 3.474087 39 H 10.479706 4.295701 4.508382 4.620543 3.509703 40 H 13.911396 4.513906 6.141282 4.680218 6.475768 41 H 12.960252 5.787083 6.573635 6.163855 5.544934 42 H 11.818380 4.754026 3.635537 2.542198 6.738474 43 H 6.625770 5.158457 4.667427 5.278398 5.935443 44 H 11.123745 6.907380 4.773280 5.187203 7.119071 45 H 4.584178 6.831633 6.000012 7.059192 6.641369 46 H 4.599203 5.581938 4.261285 5.806968 3.945370 47 H 2.674592 8.949802 7.729691 9.069280 8.158090 48 H 2.675618 8.054450 6.494240 8.154409 6.174904 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811597 0.000000 39 H 3.131766 4.675486 2.403589 0.000000 40 H 4.990383 6.194764 6.024062 4.948079 0.000000 41 H 4.509000 6.276620 4.742874 2.495746 4.297129 42 H 6.247740 7.042082 4.524324 5.262428 4.303779 43 H 6.831718 5.626803 6.640823 8.315173 9.350492 44 H 7.181769 8.308152 3.714359 4.576891 6.810786 45 H 7.951066 6.659944 7.492006 9.290224 11.199490 46 H 5.617802 5.089947 4.205402 5.936304 9.432003 47 H 9.705089 8.495896 8.823619 10.718799 13.287654 48 H 7.919534 7.341512 6.292882 8.001180 11.855594 41 42 43 44 45 41 H 0.000000 42 H 6.050878 0.000000 43 H 10.459967 7.592920 0.000000 44 H 5.556125 4.165022 9.356846 0.000000 45 H 11.634967 9.348987 2.297701 10.326981 0.000000 46 H 8.420671 7.812178 4.764527 7.317680 4.293872 47 H 13.172297 11.218648 4.718772 11.484513 2.456183 48 H 10.454787 9.996715 6.316785 8.893147 4.956144 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480033 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628121 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7602601793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7181162709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001093 -0.000003055 -0.000000899 2 9 0.000000455 -0.000001849 -0.000000319 3 9 0.000000864 0.000001492 0.000000356 4 8 -0.000000172 0.000001204 0.000001054 5 7 0.000002114 -0.000001203 0.000002605 6 7 0.000000218 -0.000000077 -0.000002231 7 7 -0.000001111 0.000000649 0.000004176 8 7 -0.000000506 -0.000000415 0.000004371 9 7 0.000000629 0.000001751 -0.000000368 10 6 -0.000000172 0.000000340 -0.000000896 11 6 -0.000000141 -0.000000968 -0.000001683 12 6 -0.000000407 -0.000000904 0.000002276 13 6 0.000000539 0.000000462 0.000000814 14 6 -0.000000046 0.000001236 -0.000001864 15 6 -0.000000090 -0.000000766 -0.000001751 16 6 -0.000000853 -0.000000518 -0.000001088 17 6 -0.000000328 0.000001407 0.000000206 18 6 0.000000386 -0.000001748 -0.000001259 19 6 0.000001228 -0.000000336 0.000000773 20 6 0.000000315 0.000002428 0.000000336 21 6 -0.000000584 -0.000001010 0.000003181 22 6 -0.000000413 -0.000002043 -0.000001782 23 6 -0.000002040 0.000000966 -0.000000510 24 6 -0.000000235 -0.000000227 -0.000001032 25 6 0.000000452 0.000001050 0.000002732 26 6 -0.000000155 -0.000001724 -0.000000840 27 6 0.000000037 0.000000491 -0.000000039 28 6 0.000001179 -0.000000559 -0.000001158 29 6 -0.000000620 0.000001760 -0.000001089 30 6 -0.000000141 0.000000256 -0.000000133 31 6 -0.000001106 0.000001051 0.000000051 32 1 -0.000000335 -0.000000643 -0.000001963 33 1 0.000000045 -0.000001242 0.000000986 34 1 0.000000703 -0.000002030 0.000000892 35 1 -0.000000129 0.000001767 -0.000002347 36 1 -0.000000086 0.000001349 -0.000002389 37 1 -0.000000064 0.000000603 -0.000003346 38 1 -0.000000494 0.000000943 0.000001359 39 1 -0.000000550 0.000002594 0.000000299 40 1 -0.000000158 -0.000000945 -0.000000533 41 1 -0.000000389 0.000003170 0.000000451 42 1 0.000000991 -0.000002779 0.000002695 43 1 0.000000268 -0.000003334 -0.000001574 44 1 -0.000000094 0.000001289 0.000004953 45 1 0.000000352 -0.000002172 -0.000002201 46 1 -0.000000259 0.000001369 -0.000000175 47 1 0.000000066 -0.000001320 -0.000001503 48 1 -0.000000255 0.000002242 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001117 RMS 0.000000287 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= -3.22D-10 DEPred=-2.96D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.23D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00322 0.00358 0.00552 0.00575 Eigenvalues --- 0.00736 0.00987 0.01183 0.01316 0.01520 Eigenvalues --- 0.01654 0.01814 0.01853 0.02091 0.02100 Eigenvalues --- 0.02150 0.02153 0.02159 0.02181 0.02191 Eigenvalues --- 0.02195 0.02209 0.02214 0.02218 0.02221 Eigenvalues --- 0.02247 0.02257 0.02277 0.02287 0.02303 Eigenvalues --- 0.02477 0.02508 0.02529 0.02848 0.03870 Eigenvalues --- 0.04876 0.05075 0.05139 0.05568 0.05621 Eigenvalues --- 0.05693 0.05893 0.06210 0.06491 0.06751 Eigenvalues --- 0.07612 0.08111 0.08296 0.09313 0.12657 Eigenvalues --- 0.14827 0.15477 0.15905 0.15917 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16025 0.16126 0.16180 0.16399 0.17137 Eigenvalues --- 0.17665 0.19285 0.20143 0.21970 0.22299 Eigenvalues --- 0.22746 0.23260 0.23333 0.23949 0.24009 Eigenvalues --- 0.24247 0.24729 0.24822 0.24868 0.25025 Eigenvalues --- 0.25186 0.25288 0.25895 0.26405 0.27388 Eigenvalues --- 0.27684 0.29034 0.29250 0.30512 0.31574 Eigenvalues --- 0.31917 0.32686 0.33854 0.33908 0.34513 Eigenvalues --- 0.34569 0.34664 0.34702 0.34863 0.35194 Eigenvalues --- 0.35444 0.35492 0.35521 0.35584 0.35651 Eigenvalues --- 0.35712 0.35819 0.35966 0.36074 0.36204 Eigenvalues --- 0.36561 0.40353 0.40882 0.41986 0.42625 Eigenvalues --- 0.43154 0.43471 0.44761 0.45870 0.46500 Eigenvalues --- 0.46718 0.46837 0.47328 0.47706 0.47732 Eigenvalues --- 0.47984 0.49230 0.49772 0.50345 0.52005 Eigenvalues --- 0.53052 0.53759 0.54939 0.56189 0.61221 Eigenvalues --- 0.64447 0.65136 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.87411699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81894937D-03 Quartic linear search produced a step of 0.05090. Iteration 1 RMS(Cart)= 0.00008871 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 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29939 R2 3.24320 -0.00000 0.00000 -0.00000 -0.00000 3.24320 R3 2.55689 0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53280 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53425 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00001 -0.00001 1.87586 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26834 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90993 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92190 0.00000 0.00000 0.00001 0.00001 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87483 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89883 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14576 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18356 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 A41 2.15883 0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00001 -0.00001 2.20685 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00001 -0.00001 2.12429 A51 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14120 -0.00000 -0.00000 -0.00001 -0.00001 2.14119 A56 2.21374 0.00000 -0.00000 0.00000 0.00000 2.21374 A57 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 -0.00000 0.00000 0.00000 2.11144 A59 2.25047 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09640 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00001 -0.00001 3.14101 A85 3.14087 0.00000 -0.00000 -0.00000 -0.00000 3.14087 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12241 -0.00000 0.00000 -0.00001 -0.00001 3.12240 D5 -2.83760 -0.00000 -0.00000 -0.00004 -0.00004 -2.83764 D6 -0.75211 -0.00000 -0.00000 -0.00004 -0.00004 -0.75215 D7 1.36230 0.00000 -0.00000 -0.00003 -0.00003 1.36226 D8 3.03670 -0.00000 -0.00000 -0.00003 -0.00003 3.03666 D9 0.01062 -0.00000 -0.00000 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3.13330 -0.00000 -0.00000 -0.00001 -0.00001 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000546 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.558726D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710288 2.595257 2 9 0 -3.549837 -0.978284 1.772314 3 9 0 -6.993179 -0.952006 -1.392053 4 8 0 -0.814882 0.230125 -1.271334 5 7 0 -2.110135 2.017346 0.699258 6 7 0 1.553259 -1.056705 0.251087 7 7 0 -1.842858 2.724447 -0.423161 8 7 0 -3.649975 3.570778 0.627776 9 7 0 8.624570 1.003954 -1.667028 10 6 0 -1.512285 -0.225088 -0.138758 11 6 0 -0.879965 -1.585506 0.283926 12 6 0 -1.358448 0.815109 0.998572 13 6 0 -2.998293 -0.432519 -0.467530 14 6 0 -0.816979 -2.562770 -0.894354 15 6 0 0.486867 -1.414878 0.895938 16 6 0 -3.943199 -0.794338 0.490842 17 6 0 -3.470594 -0.256759 -1.768120 18 6 0 2.655291 -0.987973 1.077171 19 6 0 -5.286948 -0.974771 0.214090 20 6 0 -4.810332 -0.427839 -2.099018 21 6 0 -3.193817 2.528141 1.301913 22 6 0 2.412475 -1.306102 2.384753 23 6 0 -5.696813 -0.783861 -1.096157 24 6 0 3.949644 -0.574726 0.501316 25 6 0 -2.793102 3.643546 -0.419525 26 6 0 5.148121 -0.723123 1.210041 27 6 0 3.984004 -0.018781 -0.783157 28 6 0 6.352240 -0.316829 0.657991 29 6 0 5.183046 0.388981 -1.346169 30 6 0 6.372940 0.242733 -0.624804 31 6 0 7.618220 0.663549 -1.201734 32 1 0 -1.533988 -2.002957 1.054628 33 1 0 -0.303047 1.077080 1.095235 34 1 0 -1.721758 0.427228 1.949171 35 1 0 -0.154779 -2.176416 -1.669800 36 1 0 -1.811670 -2.712774 -1.320784 37 1 0 -0.436245 -3.529546 -0.556755 38 1 0 -1.005276 1.178584 -1.369877 39 1 0 -2.756047 0.015018 -2.535243 40 1 0 -5.984592 -1.252125 0.993826 41 1 0 -5.164894 -0.289008 -3.112975 42 1 0 -3.601882 2.117690 2.214148 43 1 0 3.096828 -1.312738 3.220014 44 1 0 -2.862628 4.390560 -1.196859 45 1 0 5.149724 -1.170907 2.197674 46 1 0 3.056720 0.090687 -1.332914 47 1 0 7.276214 -0.436345 1.212119 48 1 0 5.202020 0.821225 -2.340176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446270 0.000000 3 F 8.749413 4.676592 0.000000 4 O 4.603178 4.266617 6.291531 0.000000 5 N 5.071042 3.492562 6.085618 2.958897 0.000000 6 N 2.560267 5.325586 8.703589 3.095446 4.803239 7 N 5.961666 4.630778 6.401630 2.828034 1.353238 8 N 7.154694 4.691904 5.975977 4.775388 2.188462 9 N 9.349830 12.805254 15.742156 9.479380 11.039030 10 C 3.851522 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116446 6.370370 2.391566 3.829669 12 C 3.661392 2.935492 6.370869 2.406272 1.449137 13 C 5.012190 2.370435 4.133246 2.419190 2.855181 14 C 3.922274 4.134032 6.402164 2.818223 5.018895 15 C 1.745964 4.153748 7.835830 3.016231 4.308511 16 C 5.231394 1.353048 3.587830 3.733786 3.362905 17 C 6.247530 3.614076 3.610180 2.745298 3.620822 18 C 2.535068 6.243951 9.959484 4.363638 5.646596 19 C 6.538398 2.333587 2.343381 4.863911 4.390932 20 C 7.394975 4.108411 2.353587 4.132989 4.593510 21 C 5.937405 3.555706 5.814123 4.190681 1.341071 22 C 1.716225 6.002641 10.141793 5.113003 5.860052 23 C 7.493171 3.588235 1.340296 4.989199 4.892293 24 C 3.982660 7.617119 11.111820 5.146919 6.593857 25 C 7.096604 5.170891 6.301234 4.036134 2.088695 26 C 4.708260 8.719847 12.419116 6.528653 7.775176 27 C 4.968187 8.013104 11.033595 4.830070 6.594081 28 C 6.082090 9.986509 13.516891 7.442384 8.778489 29 C 6.286816 9.373238 12.249931 6.000498 7.747635 30 C 6.761081 10.280980 13.441325 7.216851 8.767266 31 C 8.192484 11.673306 14.701674 8.444519 10.004371 32 H 2.777006 2.372482 6.074003 3.303614 4.076894 33 H 3.338414 3.901871 7.420354 2.565142 2.075203 34 H 3.336901 2.312707 6.391709 3.351555 2.059513 35 H 4.386445 4.980972 6.952700 2.527044 5.198412 36 H 4.789869 3.949296 5.472972 3.107522 5.152057 37 H 3.830244 4.650586 7.094703 3.845662 5.928532 38 H 5.213111 4.582601 6.355697 0.972386 2.491095 39 H 6.453391 4.491302 4.493919 2.326341 3.858564 40 H 6.945154 2.570811 2.607630 5.835574 5.078152 41 H 8.347633 5.191297 2.596876 4.752236 5.402216 42 H 5.814294 3.127776 5.824827 4.845499 2.128443 43 H 2.453393 6.810716 11.099979 6.152569 6.675039 44 H 8.044155 6.173550 6.755928 4.637675 3.129480 45 H 4.442687 8.712083 12.664286 7.040840 8.069434 46 H 4.894772 7.377786 10.104017 3.874601 5.876915 47 H 6.784169 10.854073 14.514241 8.489850 9.715307 48 H 7.107575 9.835944 12.359861 6.139620 8.008525 6 7 8 9 10 6 N 0.000000 7 N 5.126923 0.000000 8 N 6.973460 2.255308 0.000000 9 N 7.611105 10.680560 12.748301 0.000000 10 C 3.200176 2.981597 4.423335 10.324824 0.000000 11 C 2.490238 4.472453 5.863315 10.042296 1.558598 12 C 3.541252 2.429311 3.603096 10.334493 1.548934 13 C 4.650015 3.362058 4.201283 11.772561 1.536013 14 C 3.032869 5.406396 6.925544 10.122322 2.553259 15 C 1.296655 4.929671 6.483991 8.868019 2.546135 16 C 5.507937 4.198653 4.377096 12.877853 2.574837 17 C 5.473226 3.653222 4.519130 12.161110 2.547704 18 C 1.378990 6.022160 7.793622 6.865180 4.407853 19 C 6.840797 5.094316 4.849003 14.176893 3.864531 20 C 6.812764 4.642339 4.977025 13.517886 3.841984 21 C 6.040703 2.199887 1.322736 12.280555 3.533179 22 C 2.313652 6.499044 7.976479 7.768103 4.789618 23 C 7.379231 5.254914 5.111201 14.443829 4.328869 24 C 2.457149 6.729954 8.657679 5.389701 5.510409 25 C 6.436842 1.322013 1.355126 11.785031 4.084807 26 C 3.735493 7.964100 9.807299 4.831772 6.813832 27 C 2.838216 6.450366 8.552970 4.833432 5.537780 28 C 4.872700 8.807831 10.731202 3.509083 7.905313 29 C 4.220970 7.461212 9.593881 3.510731 6.830987 30 C 5.068042 8.584807 10.635021 2.595289 7.914030 31 C 6.469445 9.714190 11.780123 1.159791 9.235027 32 H 3.327486 4.962621 5.977134 10.938246 2.141369 33 H 2.951525 2.718523 4.199878 9.345469 2.163478 34 H 3.976340 3.304518 3.917399 10.975246 2.197463 35 H 2.803738 5.331245 7.108128 9.337651 2.827471 36 H 4.066459 5.510906 6.830760 11.083729 2.770451 37 H 3.275008 6.411618 7.883260 10.192335 3.500290 38 H 3.764325 1.996874 4.087498 9.636013 1.934685 39 H 5.242360 3.554689 4.842234 11.456450 2.710670 40 H 7.576876 5.913962 5.370739 15.019909 4.726424 41 H 7.552473 5.229908 5.584456 13.925223 4.710797 42 H 6.364423 3.227649 2.151826 12.875950 3.923161 43 H 3.355993 7.346570 8.722831 7.733445 5.805882 44 H 7.160259 2.101064 2.149709 11.985236 4.924145 45 H 4.091063 8.422515 10.118441 5.633871 7.122910 46 H 2.466974 5.636507 7.806093 5.652137 4.733025 47 H 5.836150 9.788883 11.652472 3.490274 8.894224 48 H 4.853320 7.545032 9.732759 3.492902 7.143032 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526139 2.528858 0.000000 14 C 1.532108 3.909785 3.078681 0.000000 15 C 1.507282 2.896301 3.869161 2.494557 0.000000 16 C 3.170515 3.086915 1.393643 3.849594 4.491621 17 C 3.561996 3.642066 1.394809 3.622543 4.909168 18 C 3.672099 4.400839 5.887074 4.292267 2.217466 19 C 4.449649 4.387731 2.448792 4.871448 5.830570 20 C 4.739874 4.801613 2.438290 4.685724 6.164764 21 C 4.828282 2.528848 3.454659 6.032439 5.409219 22 C 3.915571 4.543225 6.178598 4.770863 2.436467 23 C 5.074376 5.076022 2.792960 5.197886 6.527213 24 C 4.939034 5.509514 7.016602 5.349851 3.585026 25 C 5.612301 3.474089 4.081509 6.530611 6.170599 26 C 6.159482 6.689269 8.322425 6.587504 4.722762 27 C 5.220296 5.693130 7.001662 5.434490 4.122914 28 C 7.352159 7.800769 9.418739 7.671488 5.972013 29 C 6.581482 6.962079 8.269291 6.702035 5.507727 30 C 7.534778 7.920690 9.396845 7.722593 6.301285 31 C 8.915412 9.243641 10.698166 9.036382 7.718568 32 H 1.093615 2.824084 2.632001 2.150819 2.110657 33 H 2.842608 1.091717 3.462005 4.179844 2.621743 34 H 2.744586 1.089074 2.865161 4.224256 3.062789 35 H 2.166129 4.185481 3.545730 1.090457 2.752210 36 H 2.171153 4.246267 2.708446 1.092590 3.446979 37 H 2.164007 4.705904 4.020401 1.092514 2.726586 38 H 3.223502 2.422065 2.716983 3.776150 3.753193 39 H 3.745541 3.883462 2.129415 3.619045 4.932960 40 H 5.164526 5.067020 3.424223 5.655726 6.474245 41 H 5.619650 5.710773 3.422446 5.384853 7.020069 42 H 4.984802 2.864845 3.749572 6.270979 5.561887 43 H 4.950747 5.414058 7.177971 5.814507 3.496235 44 H 6.468156 4.457166 4.879797 7.254308 7.021540 45 H 6.339674 6.909298 8.604574 6.862904 4.847295 46 H 4.573978 5.045228 6.138877 4.715794 3.720034 47 H 8.288870 8.727493 10.410895 8.628945 6.866785 48 H 7.047610 7.361184 8.504340 7.054798 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627318 6.793881 0.000000 19 C 1.383766 2.782775 7.989007 0.000000 20 C 2.755652 1.390561 8.132494 2.424204 0.000000 21 C 3.501183 4.154200 6.828296 4.223145 4.787199 22 C 6.651571 7.277223 1.367456 8.006414 8.546607 23 C 2.365129 2.384412 8.632650 1.386067 1.385038 24 C 7.895905 7.766039 1.475714 9.249711 9.138954 25 C 4.674004 4.182115 7.305892 5.286737 4.844181 26 C 9.120002 9.130673 2.510379 10.485509 10.497993 27 C 8.066295 7.523152 2.483070 9.373311 8.901638 28 C 10.307862 10.118186 3.780685 11.666217 11.498540 29 C 9.384200 8.687952 3.762729 10.673097 10.054928 30 C 10.427987 9.922289 4.269927 11.753257 11.299936 31 C 11.775257 11.141344 5.705401 13.085565 12.508603 32 H 2.753709 3.842857 4.310540 3.981002 4.812578 33 H 4.137415 4.473397 3.607843 5.461298 5.725701 34 H 2.924679 4.164674 4.682065 4.205554 5.163164 35 H 4.575002 3.832672 4.105452 5.597513 4.991585 36 H 3.392021 2.997357 5.355265 4.177805 3.849487 37 H 4.569196 4.624479 4.322835 5.536280 5.579587 38 H 3.998261 2.880382 4.907318 5.047633 4.194126 39 H 3.349863 1.083013 6.583168 3.865743 2.146276 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838672 2.163407 8.899504 3.399196 1.083097 42 H 3.400910 4.638287 7.077434 4.050061 5.152036 43 H 7.568296 8.314301 2.211832 8.912772 9.570702 44 H 5.558699 4.721603 8.034131 6.054327 5.274885 45 H 9.259391 9.532736 2.740654 10.625308 10.872737 46 H 7.287539 6.551026 2.670798 8.552497 7.921255 47 H 11.248273 11.153831 4.655689 12.614238 12.531891 48 H 9.708746 8.758055 4.630042 10.943871 10.092845 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794277 8.840250 0.000000 24 C 7.829289 2.538728 9.780071 0.000000 25 C 2.089988 7.711098 5.337724 8.006647 0.000000 26 C 8.953607 3.033739 11.087598 1.400236 9.207948 27 C 7.896546 3.763317 9.716045 1.400045 7.711941 28 C 9.981768 4.413855 12.185025 2.421472 10.024115 29 C 9.042133 4.946631 10.945748 2.421407 8.664283 30 C 10.022882 5.209761 12.122500 2.794414 9.778752 31 C 11.253670 6.621345 13.393888 4.229912 10.857618 32 H 4.831877 4.222489 4.841609 5.693524 5.970050 33 H 3.241118 3.836205 6.112120 4.600715 3.883507 34 H 2.645702 4.504003 5.151875 5.938434 4.135602 35 H 6.340322 4.877257 5.743032 4.911765 6.511213 36 H 6.021301 5.792507 4.343443 6.409683 6.494481 37 H 6.910458 4.659547 5.958466 5.393190 7.551613 38 H 3.708028 5.652605 5.092802 5.579130 3.189910 39 H 4.607732 7.257089 3.370056 7.384766 4.200459 40 H 4.708903 8.511659 2.161045 9.969478 6.012551 41 H 5.595777 9.416795 2.143682 9.809156 5.324007 42 H 1.080353 6.922713 4.875024 8.198076 3.149381 43 H 7.616015 1.079835 9.810054 2.943344 8.514827 44 H 3.134030 8.550240 5.900625 8.599123 1.080329 45 H 9.170606 2.746963 11.342243 2.161771 9.649724 46 H 7.207822 4.023322 8.800296 2.145807 6.904890 47 H 10.881994 5.078141 13.181363 3.404477 10.986305 48 H 9.309589 5.884899 11.086408 3.404585 8.693468 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.385546 2.788240 0.000000 29 C 2.787868 1.385985 2.425251 0.000000 30 C 2.408260 2.408419 1.399679 1.399144 0.000000 31 C 3.720337 3.721331 2.454063 2.454857 1.435499 32 H 6.805344 6.145132 8.074214 7.523546 8.389465 33 H 5.741876 4.807086 6.813736 6.044101 6.944312 34 H 7.004631 6.341944 8.210372 7.650951 8.496089 35 H 6.206955 4.750900 7.156673 5.931136 7.039560 36 H 7.668278 6.413773 8.735303 7.651639 8.729677 37 H 6.494823 5.649366 7.607936 6.895974 7.784582 38 H 6.938067 5.164382 7.776989 6.238539 7.474559 39 H 8.777692 6.964139 9.657523 8.036351 9.329525 40 H 11.147372 10.200575 12.376793 11.527574 12.552417 41 H 11.190854 9.444756 12.118801 10.519560 11.815048 42 H 9.254243 8.431727 10.364992 9.635313 10.539079 43 H 2.931798 4.299626 4.260693 5.300772 5.285359 44 H 9.803827 8.154128 10.512553 8.987091 10.140386 45 H 1.084404 3.401713 2.132163 3.872104 3.385413 46 H 3.391588 1.083546 3.871721 2.147189 3.394386 47 H 2.147330 3.872226 1.084007 3.406957 2.156696 48 H 3.871945 2.147901 3.406930 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257938 3.317151 0.000000 34 H 9.859982 2.596394 1.778835 0.000000 35 H 8.288787 3.058564 4.272310 4.725604 0.000000 36 H 10.016814 2.494701 4.740895 4.534347 1.776170 37 H 9.103431 2.476302 4.895694 4.856776 1.774557 38 H 8.640499 4.034844 2.565191 3.477637 3.474093 39 H 10.479707 4.295675 4.508387 4.620567 3.509696 40 H 13.911391 4.513903 6.141290 4.680242 6.475797 41 H 12.960255 5.787056 6.573644 6.163887 5.544936 42 H 11.818353 4.753988 3.635540 2.542193 6.738466 43 H 6.625749 5.158465 4.667447 5.278380 5.935416 44 H 11.123795 6.907353 4.773290 5.187204 7.119079 45 H 4.584177 6.831607 6.000127 7.059253 6.641246 46 H 4.599203 5.581962 4.261092 5.806822 3.945500 47 H 2.674588 8.949790 7.729768 9.069317 8.158000 48 H 2.675618 8.054471 6.494095 8.154289 6.174993 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974337 4.811596 0.000000 39 H 3.131710 4.675449 2.403573 0.000000 40 H 4.990411 6.194764 6.024038 4.948079 0.000000 41 H 4.508958 6.276581 4.742851 2.495746 4.297129 42 H 6.247719 7.042048 4.524325 5.262451 4.303737 43 H 6.831713 5.626796 6.640862 8.315171 9.350497 44 H 7.181729 8.308137 3.714361 4.576899 6.810702 45 H 7.950968 6.659812 7.492099 9.290217 11.199502 46 H 5.617896 5.090119 4.205318 5.936293 9.431977 47 H 9.705017 8.495813 8.823706 10.718802 13.287669 48 H 7.919606 7.341650 6.292830 8.001178 11.855574 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459963 7.592913 0.000000 44 H 5.556104 4.165021 9.356895 0.000000 45 H 11.634951 9.349104 2.297754 10.327175 0.000000 46 H 8.420672 7.812002 4.764489 7.317520 4.293872 47 H 13.172294 11.218741 4.718790 11.484699 2.456189 48 H 10.454795 9.996569 6.316750 8.893024 4.956148 46 47 48 46 H 0.000000 47 H 4.955713 0.000000 48 H 2.480036 4.301460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833325 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616932079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195491500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000000 0.000005 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000882 -0.000002781 -0.000001181 2 9 0.000000567 -0.000001877 0.000000431 3 9 -0.000000357 0.000001580 -0.000000059 4 8 -0.000000643 0.000001959 0.000001072 5 7 -0.000000106 0.000000332 0.000002551 6 7 -0.000000992 -0.000000328 -0.000001022 7 7 -0.000001282 0.000000111 0.000003300 8 7 0.000000575 -0.000001254 0.000004094 9 7 -0.000000533 0.000001342 -0.000000083 10 6 -0.000000208 -0.000000043 -0.000000634 11 6 0.000000272 -0.000000354 -0.000001860 12 6 0.000000207 -0.000001522 0.000001173 13 6 0.000000076 0.000000323 0.000001621 14 6 -0.000000275 0.000001540 -0.000001438 15 6 0.000000324 -0.000001086 -0.000002679 16 6 0.000000826 -0.000000050 -0.000002142 17 6 -0.000000218 0.000001879 0.000000185 18 6 0.000001819 -0.000000988 -0.000000351 19 6 -0.000001185 -0.000000273 -0.000000897 20 6 0.000000087 0.000002182 0.000000183 21 6 -0.000000301 -0.000001609 0.000003769 22 6 -0.000000275 -0.000002348 -0.000002412 23 6 -0.000000041 0.000000617 0.000001196 24 6 -0.000000369 -0.000000745 -0.000001457 25 6 0.000001441 0.000001071 0.000002985 26 6 -0.000000887 -0.000001309 -0.000001805 27 6 -0.000000146 0.000000220 0.000001157 28 6 0.000000587 -0.000000090 -0.000002447 29 6 0.000000141 0.000001476 -0.000000469 30 6 -0.000000461 -0.000000078 0.000000340 31 6 0.000000880 0.000001775 -0.000000441 32 1 -0.000000200 -0.000001215 -0.000001546 33 1 0.000000251 -0.000001123 0.000001020 34 1 0.000000360 -0.000001933 0.000000812 35 1 -0.000000289 0.000001653 -0.000002116 36 1 -0.000000365 0.000001181 -0.000002583 37 1 0.000000143 0.000000347 -0.000003612 38 1 0.000000136 0.000001277 0.000001309 39 1 -0.000000633 0.000002594 0.000000325 40 1 0.000000321 -0.000000915 -0.000000399 41 1 -0.000000326 0.000003200 0.000000658 42 1 0.000000448 -0.000002767 0.000002970 43 1 0.000000307 -0.000003335 -0.000001588 44 1 -0.000000318 0.000001358 0.000005052 45 1 0.000000331 -0.000002256 -0.000001602 46 1 -0.000000483 0.000001291 -0.000000395 47 1 0.000000081 -0.000001225 -0.000001413 48 1 -0.000000172 0.000002194 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005052 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001174 RMS 0.000000295 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= -5.59D-11 DEPred=-1.56D-10 R= 3.59D-01 Trust test= 3.59D-01 RLast= 3.19D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00244 0.00322 0.00352 0.00545 0.00557 Eigenvalues --- 0.00741 0.00971 0.01230 0.01356 0.01508 Eigenvalues --- 0.01663 0.01812 0.01854 0.02086 0.02100 Eigenvalues --- 0.02152 0.02155 0.02162 0.02168 0.02192 Eigenvalues --- 0.02197 0.02209 0.02214 0.02218 0.02227 Eigenvalues --- 0.02248 0.02256 0.02277 0.02287 0.02313 Eigenvalues --- 0.02474 0.02504 0.02534 0.02850 0.03864 Eigenvalues --- 0.04866 0.05029 0.05149 0.05582 0.05621 Eigenvalues --- 0.05694 0.05840 0.06219 0.06507 0.06856 Eigenvalues --- 0.07631 0.08112 0.08293 0.09311 0.12646 Eigenvalues --- 0.14837 0.14999 0.15659 0.15919 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16029 0.16119 0.16149 0.16383 0.17143 Eigenvalues --- 0.17500 0.19362 0.19553 0.21940 0.22274 Eigenvalues --- 0.22692 0.23041 0.23390 0.23958 0.23992 Eigenvalues --- 0.24194 0.24792 0.24838 0.24953 0.25036 Eigenvalues --- 0.25190 0.25418 0.25896 0.26356 0.27426 Eigenvalues --- 0.27848 0.28841 0.29314 0.30112 0.31538 Eigenvalues --- 0.32008 0.32582 0.33810 0.34021 0.34515 Eigenvalues --- 0.34580 0.34664 0.34680 0.34865 0.35199 Eigenvalues --- 0.35430 0.35492 0.35507 0.35592 0.35661 Eigenvalues --- 0.35690 0.35792 0.35987 0.36059 0.36186 Eigenvalues --- 0.36659 0.40529 0.40894 0.41982 0.42627 Eigenvalues --- 0.43010 0.43242 0.44708 0.45739 0.46674 Eigenvalues --- 0.46735 0.46957 0.47472 0.47722 0.47761 Eigenvalues --- 0.47969 0.49481 0.49779 0.50853 0.51899 Eigenvalues --- 0.53198 0.53616 0.54660 0.56251 0.61730 Eigenvalues --- 0.64323 0.65191 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.06838372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60209 0.39791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24320 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95313 0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.627290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757854 -1.710299 2.595252 2 9 0 -3.549840 -0.978299 1.772306 3 9 0 -6.993177 -0.952010 -1.392067 4 8 0 -0.814882 0.230133 -1.271329 5 7 0 -2.110130 2.017342 0.699273 6 7 0 1.553256 -1.056711 0.251083 7 7 0 -1.842842 2.724452 -0.423137 8 7 0 -3.649949 3.570792 0.627805 9 7 0 8.624562 1.003949 -1.667045 10 6 0 -1.512286 -0.225088 -0.138758 11 6 0 -0.879968 -1.585511 0.283918 12 6 0 -1.358449 0.815098 0.998581 13 6 0 -2.998293 -0.432517 -0.467532 14 6 0 -0.816985 -2.562767 -0.894366 15 6 0 0.486863 -1.414888 0.895930 16 6 0 -3.943201 -0.794345 0.490834 17 6 0 -3.470593 -0.256750 -1.768122 18 6 0 2.655287 -0.987976 1.077171 19 6 0 -5.286949 -0.974781 0.214079 20 6 0 -4.810329 -0.427832 -2.099023 21 6 0 -3.193806 2.528142 1.301931 22 6 0 2.412467 -1.306107 2.384751 23 6 0 -5.696812 -0.783865 -1.096167 24 6 0 3.949639 -0.574726 0.501316 25 6 0 -2.793071 3.643565 -0.419493 26 6 0 5.148109 -0.723055 1.210067 27 6 0 3.984006 -0.018846 -0.783184 28 6 0 6.352227 -0.316760 0.658013 29 6 0 5.183046 0.388915 -1.346201 30 6 0 6.372933 0.242734 -0.624811 31 6 0 7.618212 0.663549 -1.201745 32 1 0 -1.533993 -2.002964 1.054618 33 1 0 -0.303046 1.077066 1.095247 34 1 0 -1.721760 0.427212 1.949176 35 1 0 -0.154797 -2.176402 -1.669818 36 1 0 -1.811679 -2.712781 -1.320788 37 1 0 -0.436236 -3.529542 -0.556779 38 1 0 -1.005263 1.178596 -1.369859 39 1 0 -2.756047 0.015035 -2.535243 40 1 0 -5.984593 -1.252143 0.993813 41 1 0 -5.164890 -0.288994 -3.112980 42 1 0 -3.601880 2.117680 2.214159 43 1 0 3.096817 -1.312746 3.220015 44 1 0 -2.862587 4.390589 -1.196816 45 1 0 5.149709 -1.170783 2.197724 46 1 0 3.056727 0.090572 -1.332961 47 1 0 7.276195 -0.436223 1.212162 48 1 0 5.202025 0.821107 -2.340229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446267 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603175 4.266616 6.291531 0.000000 5 N 5.071032 3.492567 6.085631 2.958893 0.000000 6 N 2.560267 5.325585 8.703587 3.095446 4.803235 7 N 5.961653 4.630786 6.401653 2.828031 1.353237 8 N 7.154684 4.691922 5.976019 4.775387 2.188461 9 N 9.349835 12.805253 15.742145 9.479371 11.039023 10 C 3.851519 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116444 6.370367 2.391567 3.829668 12 C 3.661383 2.935493 6.370874 2.406270 1.449137 13 C 5.012186 2.370434 4.133247 2.419189 2.855184 14 C 3.922277 4.134027 6.402155 2.818226 5.018895 15 C 1.745966 4.153748 7.835827 3.016231 4.308509 16 C 5.231392 1.353049 3.587831 3.733785 3.362912 17 C 6.247527 3.614076 3.610180 2.745297 3.620827 18 C 2.535069 6.243950 9.959482 4.363635 5.646586 19 C 6.538395 2.333588 2.343382 4.863911 4.390944 20 C 7.394971 4.108410 2.353587 4.132989 4.593519 21 C 5.937397 3.555719 5.814147 4.190679 1.341070 22 C 1.716224 6.002637 10.141789 5.112997 5.860036 23 C 7.493168 3.588235 1.340296 4.989199 4.892305 24 C 3.982660 7.617117 11.111816 5.146914 6.593845 25 C 7.096592 5.170909 6.301277 4.036133 2.088695 26 C 4.708262 8.719838 12.419112 6.528641 7.775134 27 C 4.968189 8.013109 11.033588 4.830072 6.594105 28 C 6.082093 9.986501 13.516884 7.442372 8.778451 29 C 6.286818 9.373242 12.249922 6.000497 7.747654 30 C 6.761084 10.280979 13.441317 7.216844 8.767257 31 C 8.192488 11.673305 14.701665 8.444512 10.004362 32 H 2.777007 2.372479 6.073999 3.303615 4.076893 33 H 3.338402 3.901872 7.420359 2.565141 2.075202 34 H 3.336893 2.312708 6.391713 3.351554 2.059515 35 H 4.386457 4.980962 6.952677 2.527037 5.198404 36 H 4.789868 3.949286 5.472962 3.107538 5.152065 37 H 3.830247 4.650592 7.094706 3.845661 5.928533 38 H 5.213099 4.582605 6.355713 0.972386 2.491090 39 H 6.453391 4.491303 4.493918 2.326342 3.858566 40 H 6.945149 2.570810 2.607632 5.835573 5.078164 41 H 8.347629 5.191295 2.596876 4.752235 5.402224 42 H 5.814287 3.127783 5.824840 4.845494 2.128442 43 H 2.453391 6.810709 11.099973 6.152563 6.675021 44 H 8.044142 6.173570 6.755980 4.637677 3.129481 45 H 4.442691 8.712071 12.664286 7.040827 8.069371 46 H 4.894773 7.377797 10.104011 3.874614 5.876974 47 H 6.784171 10.854061 14.514235 8.489834 9.715252 48 H 7.107577 9.835952 12.359850 6.139623 8.008567 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611104 10.680542 12.748280 0.000000 10 C 3.200175 2.981598 4.423340 10.324819 0.000000 11 C 2.490238 4.472452 5.863319 10.042293 1.558599 12 C 3.541249 2.429310 3.603096 10.334492 1.548933 13 C 4.650013 3.362067 4.201298 11.772554 1.536013 14 C 3.032871 5.406397 6.925550 10.122317 2.553259 15 C 1.296654 4.929665 6.483989 8.868018 2.546135 16 C 5.507935 4.198665 4.377121 12.877847 2.574837 17 C 5.473224 3.653235 4.519150 12.161099 2.547703 18 C 1.378991 6.022143 7.793607 6.865182 4.407851 19 C 6.840796 5.094335 4.849039 14.176887 3.864532 20 C 6.812761 4.642357 4.977055 13.517873 3.841983 21 C 6.040700 2.199887 1.322737 12.280546 3.533182 22 C 2.313651 6.499022 7.976459 7.768110 4.789613 23 C 7.379228 5.254935 5.111239 14.443819 4.328870 24 C 2.457148 6.729934 8.657659 5.389704 5.510405 25 C 6.436833 1.322013 1.355127 11.785003 4.084813 26 C 3.735498 7.964047 9.807241 4.831773 6.813822 27 C 2.838207 6.450385 8.552991 4.833433 5.537783 28 C 4.872703 8.807781 10.731146 3.509084 7.905303 29 C 4.220963 7.461225 9.593897 3.510731 6.830988 30 C 5.068041 8.584786 10.634999 2.595290 7.914025 31 C 6.469444 9.714170 11.780101 1.159791 9.235022 32 H 3.327487 4.962621 5.977140 10.938245 2.141369 33 H 2.951520 2.718518 4.199873 9.345469 2.163478 34 H 3.976340 3.304518 3.917401 10.975248 2.197463 35 H 2.803750 5.331236 7.108122 9.337654 2.827463 36 H 4.066464 5.510921 6.830779 11.083731 2.770459 37 H 3.274998 6.411617 7.883269 10.192315 3.500291 38 H 3.764315 1.996871 4.087497 9.635992 1.934686 39 H 5.242361 3.554698 4.842246 11.456438 2.710671 40 H 7.576873 5.913980 5.370775 15.019904 4.726424 41 H 7.552469 5.229926 5.584485 13.925208 4.710795 42 H 6.364420 3.227649 2.151829 12.875947 3.923160 43 H 3.355993 7.346546 8.722806 7.733459 5.805875 44 H 7.160249 2.101065 2.149709 11.985201 4.924153 45 H 4.091076 8.422442 10.118358 5.633871 7.122898 46 H 2.466957 5.636566 7.806154 5.652137 4.733037 47 H 5.836155 9.788815 11.652393 3.490275 8.894210 48 H 4.853309 7.545072 9.732802 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896300 3.869160 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849587 4.491619 17 C 3.561995 3.642067 1.394810 3.622540 4.909167 18 C 3.672101 4.400833 5.887071 4.292272 2.217468 19 C 4.449646 4.387736 2.448793 4.871440 5.830568 20 C 4.739870 4.801615 2.438290 4.685717 6.164761 21 C 4.828285 2.528849 3.454668 6.032442 5.409219 22 C 3.915571 4.543213 6.178592 4.770867 2.436467 23 C 5.074372 5.076027 2.792961 5.197877 6.527211 24 C 4.939033 5.509508 7.016598 5.349854 3.585025 25 C 5.612306 3.474089 4.081528 6.530619 6.170596 26 C 6.159488 6.689240 8.322417 6.587528 4.722767 27 C 5.220286 5.693151 7.001661 5.434465 4.122907 28 C 7.352164 7.800744 9.418730 7.671508 5.972016 29 C 6.581473 6.962097 8.269288 6.702012 5.507721 30 C 7.534776 7.920686 9.396839 7.722592 6.301284 31 C 8.915410 9.243638 10.698160 9.036380 7.718567 32 H 1.093615 2.824081 2.631999 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179842 2.621740 34 H 2.744585 1.089074 2.865161 4.224254 3.062789 35 H 2.166128 4.185475 3.545715 1.090457 2.752217 36 H 2.171153 4.246271 2.708450 1.092590 3.446978 37 H 2.164007 4.705902 4.020406 1.092515 2.726579 38 H 3.223502 2.422061 2.716992 3.776154 3.753186 39 H 3.745543 3.883464 2.129417 3.619047 4.932961 40 H 5.164521 5.067022 3.424223 5.655716 6.474242 41 H 5.619647 5.710775 3.422446 5.384846 7.020065 42 H 4.984802 2.864844 3.749572 6.270977 5.561887 43 H 4.950746 5.414045 7.177964 5.814510 3.496235 44 H 6.468162 4.457167 4.879819 7.254318 7.021536 45 H 6.339689 6.909254 8.604567 6.862950 4.847307 46 H 4.573960 5.045275 6.138880 4.715741 3.720021 47 H 8.288878 8.727456 10.410883 8.628975 6.866790 48 H 7.047595 7.361216 8.504339 7.054758 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627317 6.793879 0.000000 19 C 1.383766 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132490 2.424203 0.000000 21 C 3.501199 4.154210 6.828287 4.223167 4.787214 22 C 6.651566 7.277218 1.367456 8.006410 8.546601 23 C 2.365129 2.384413 8.632648 1.386066 1.385038 24 C 7.895901 7.766034 1.475714 9.249708 9.138948 25 C 4.674028 4.182139 7.305873 5.286772 4.844216 26 C 9.119994 9.130666 2.510380 10.485504 10.497987 27 C 8.066296 7.523147 2.483068 9.373310 8.901631 28 C 10.307854 10.118177 3.780686 11.666211 11.498532 29 C 9.384199 8.687944 3.762729 10.673094 10.054918 30 C 10.427983 9.922281 4.269928 11.753252 11.299926 31 C 11.775252 11.141335 5.705403 13.085560 12.508592 32 H 2.753705 3.842856 4.310542 3.980998 4.812574 33 H 4.137417 4.473398 3.607834 5.461302 5.725703 34 H 2.924681 4.164675 4.682061 4.205557 5.163165 35 H 4.574986 3.832653 4.105469 5.597494 4.991562 36 H 3.392013 2.997364 5.355272 4.177794 3.849487 37 H 4.569200 4.624483 4.322830 5.536284 5.579589 38 H 3.998269 2.880396 4.907303 5.047645 4.194141 39 H 3.349862 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838669 2.163406 8.899500 3.399194 1.083097 42 H 3.400917 4.638288 7.077427 4.050074 5.152041 43 H 7.568290 8.314295 2.211832 8.912766 9.570695 44 H 5.558726 4.721633 8.034110 6.054367 5.274928 45 H 9.259384 9.532733 2.740657 10.625305 10.872736 46 H 7.287543 6.551023 2.670796 8.552498 7.921248 47 H 11.248262 11.153822 4.655689 12.614230 12.531883 48 H 9.708746 8.758046 4.630041 10.943869 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877810 0.000000 23 C 4.794299 8.840245 0.000000 24 C 7.829277 2.538729 9.780066 0.000000 25 C 2.089990 7.711074 5.337764 8.006623 0.000000 26 C 8.953562 3.033739 11.087593 1.400236 9.207887 27 C 7.896571 3.763322 9.716040 1.400044 7.711958 28 C 9.981726 4.413858 12.185018 2.421473 10.024055 29 C 9.042154 4.946637 10.945741 2.421408 8.664294 30 C 10.022871 5.209767 12.122493 2.794416 9.778724 31 C 11.253660 6.621351 13.393880 4.229915 10.857589 32 H 4.831880 4.222488 4.841605 5.693524 5.970056 33 H 3.241116 3.836189 6.112124 4.600707 3.883500 34 H 2.645705 4.503993 5.151878 5.938430 4.135604 35 H 6.340316 4.877273 5.743010 4.911780 6.511207 36 H 6.021313 5.792508 4.343436 6.409689 6.494505 37 H 6.910465 4.659546 5.958468 5.393180 7.551621 38 H 3.708027 5.652586 5.092817 5.579112 3.189910 39 H 4.607737 7.257086 3.370056 7.384763 4.200475 40 H 4.708925 8.511653 2.161045 9.969473 6.012586 41 H 5.595790 9.416788 2.143682 9.809149 5.324042 42 H 1.080353 6.922700 4.875034 8.198068 3.149384 43 H 7.615996 1.079835 9.810048 2.943349 8.514799 44 H 3.134032 8.550215 5.900673 8.599095 1.080329 45 H 9.170537 2.746960 11.342242 2.161771 9.649639 46 H 7.207882 4.023327 8.800292 2.145806 6.904949 47 H 10.881932 5.078141 13.181356 3.404477 10.986223 48 H 9.309634 5.884906 11.086400 3.404585 8.693507 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721333 2.454063 2.454857 1.435499 32 H 6.805352 6.145124 8.074221 7.523539 8.389465 33 H 5.741839 4.807113 6.813706 6.044123 6.944308 34 H 7.004606 6.341965 8.210351 7.650969 8.496088 35 H 6.206994 4.750880 7.156705 5.931118 7.039569 36 H 7.668303 6.413755 8.735326 7.651624 8.729681 37 H 6.494846 5.649317 7.607950 6.895928 7.784567 38 H 6.938032 5.164384 7.776954 6.238536 7.474538 39 H 8.777688 6.964135 9.657516 8.036343 9.329517 40 H 11.147365 10.200573 12.376785 11.527571 12.552412 41 H 11.190848 9.444746 12.118793 10.519546 11.815037 42 H 9.254203 8.431753 10.364956 9.635337 10.539073 43 H 2.931796 4.299637 4.260696 5.300785 5.285370 44 H 9.803759 8.154143 10.512484 8.987098 10.140352 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083546 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257936 3.317147 0.000000 34 H 9.859982 2.596390 1.778835 0.000000 35 H 8.288793 3.058564 4.272308 4.725600 0.000000 36 H 10.016817 2.494695 4.740900 4.534346 1.776170 37 H 9.103413 2.476309 4.895688 4.856776 1.774557 38 H 8.640479 4.034844 2.565183 3.477634 3.474087 39 H 10.479697 4.295677 4.508389 4.620568 3.509681 40 H 13.911386 4.513897 6.141292 4.680244 6.475778 41 H 12.960242 5.787053 6.573645 6.163888 5.544912 42 H 11.818349 4.753987 3.635539 2.542193 6.738456 43 H 6.625762 5.158463 4.667431 5.278368 5.935433 44 H 11.123759 6.907361 4.773284 5.187207 7.119075 45 H 4.584177 6.831624 6.000069 7.059211 6.641306 46 H 4.599204 5.581947 4.261154 5.806865 3.945444 47 H 2.674588 8.949799 7.729722 9.069284 8.158044 48 H 2.675618 8.054458 6.494137 8.154321 6.174954 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811595 0.000000 39 H 3.131727 4.675454 2.403588 0.000000 40 H 4.990396 6.194767 6.024048 4.948079 0.000000 41 H 4.508960 6.276582 4.742867 2.495744 4.297129 42 H 6.247721 7.042053 4.524321 5.262449 4.303751 43 H 6.831714 5.626794 6.640842 8.315167 9.350489 44 H 7.181758 8.308147 3.714364 4.576921 6.810742 45 H 7.951013 6.659866 7.492057 9.290217 11.199496 46 H 5.617856 5.090036 4.205344 5.936289 9.431978 47 H 9.705050 8.495844 8.823663 10.718795 13.287659 48 H 7.919574 7.341582 6.292841 8.001168 11.855573 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459956 7.592898 0.000000 44 H 5.556148 4.165024 9.356865 0.000000 45 H 11.634951 9.349041 2.297737 10.327084 0.000000 46 H 8.420660 7.812059 4.764503 7.317579 4.293871 47 H 13.172286 11.218686 4.718788 11.484607 2.456187 48 H 10.454778 9.996614 6.316766 8.893063 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7615495753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194055675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 722. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000488 -0.000002777 -0.000001825 2 9 0.000000308 -0.000001822 -0.000000146 3 9 -0.000000341 0.000001478 0.000000039 4 8 -0.000000164 0.000001552 0.000000627 5 7 0.000000046 -0.000000177 0.000002458 6 7 -0.000000199 -0.000000523 -0.000001049 7 7 -0.000000197 0.000000472 0.000003196 8 7 0.000000305 -0.000000841 0.000004322 9 7 -0.000000428 0.000001536 -0.000000041 10 6 -0.000000252 -0.000000038 -0.000000027 11 6 0.000000120 -0.000000363 -0.000001655 12 6 0.000000171 -0.000001226 0.000001065 13 6 0.000000055 0.000000509 0.000000258 14 6 -0.000000209 0.000001054 -0.000002097 15 6 0.000000081 -0.000000809 -0.000001532 16 6 0.000000201 -0.000000411 -0.000000645 17 6 -0.000000070 0.000001873 0.000000451 18 6 0.000000553 -0.000000972 -0.000001005 19 6 -0.000000332 -0.000000215 -0.000000377 20 6 -0.000000390 0.000002076 0.000000333 21 6 -0.000000121 -0.000001487 0.000003214 22 6 0.000000216 -0.000002392 -0.000001791 23 6 0.000000116 0.000001041 0.000000329 24 6 0.000000042 -0.000000727 -0.000001162 25 6 0.000000368 0.000000295 0.000003855 26 6 -0.000000144 -0.000001199 -0.000001552 27 6 -0.000000107 0.000000611 -0.000000062 28 6 0.000000133 -0.000000583 -0.000001548 29 6 -0.000000068 0.000001340 -0.000000216 30 6 -0.000000264 0.000000406 -0.000000300 31 6 0.000000353 0.000001338 -0.000000396 32 1 0.000000102 -0.000001179 -0.000001649 33 1 0.000000215 -0.000001188 0.000001123 34 1 0.000000262 -0.000001870 0.000000775 35 1 -0.000000265 0.000001671 -0.000002098 36 1 -0.000000257 0.000001271 -0.000002494 37 1 -0.000000019 0.000000484 -0.000003526 38 1 -0.000000199 0.000001368 0.000001357 39 1 -0.000000427 0.000002590 0.000000439 40 1 0.000000204 -0.000000965 -0.000000364 41 1 -0.000000380 0.000003186 0.000000570 42 1 0.000000345 -0.000002324 0.000002877 43 1 0.000000437 -0.000003343 -0.000001650 44 1 -0.000000211 0.000001265 0.000004999 45 1 0.000000303 -0.000002369 -0.000001715 46 1 -0.000000262 0.000001368 -0.000000263 47 1 0.000000159 -0.000001335 -0.000001391 48 1 -0.000000277 0.000002350 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000101 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -1.07D-10 DEPred=-6.63D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.37D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00326 0.00360 0.00516 0.00576 Eigenvalues --- 0.00739 0.00984 0.01226 0.01357 0.01499 Eigenvalues --- 0.01669 0.01819 0.01863 0.02087 0.02100 Eigenvalues --- 0.02151 0.02156 0.02161 0.02163 0.02194 Eigenvalues --- 0.02194 0.02209 0.02215 0.02219 0.02226 Eigenvalues --- 0.02247 0.02258 0.02277 0.02287 0.02319 Eigenvalues --- 0.02476 0.02507 0.02533 0.02849 0.03878 Eigenvalues --- 0.04875 0.05012 0.05152 0.05545 0.05622 Eigenvalues --- 0.05693 0.05943 0.06190 0.06474 0.06864 Eigenvalues --- 0.07680 0.08256 0.08369 0.09311 0.12646 Eigenvalues --- 0.14799 0.14934 0.15802 0.15927 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16032 0.16103 0.16193 0.16376 0.17257 Eigenvalues --- 0.17439 0.19330 0.19823 0.21943 0.22277 Eigenvalues --- 0.22712 0.23060 0.23422 0.23998 0.24097 Eigenvalues --- 0.24199 0.24758 0.24822 0.25003 0.25091 Eigenvalues --- 0.25194 0.25430 0.25898 0.26530 0.27395 Eigenvalues --- 0.27899 0.28782 0.29495 0.30693 0.31498 Eigenvalues --- 0.32232 0.32707 0.33669 0.34277 0.34514 Eigenvalues --- 0.34609 0.34665 0.34701 0.34873 0.35119 Eigenvalues --- 0.35484 0.35491 0.35520 0.35605 0.35661 Eigenvalues --- 0.35682 0.35785 0.36026 0.36078 0.36219 Eigenvalues --- 0.36695 0.40683 0.41123 0.41972 0.42684 Eigenvalues --- 0.42950 0.43363 0.44698 0.45652 0.46609 Eigenvalues --- 0.46762 0.46895 0.47662 0.47727 0.47887 Eigenvalues --- 0.48160 0.49593 0.49798 0.50511 0.52200 Eigenvalues --- 0.52986 0.53648 0.54831 0.56601 0.62360 Eigenvalues --- 0.63956 0.65454 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.37214982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58543 0.41457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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-0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000017 0.000004 NO Predicted change in Energy=-2.086087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710301 2.595255 2 9 0 -3.549840 -0.978286 1.772310 3 9 0 -6.993175 -0.952014 -1.392065 4 8 0 -0.814880 0.230131 -1.271328 5 7 0 -2.110126 2.017345 0.699268 6 7 0 1.553255 -1.056711 0.251086 7 7 0 -1.842837 2.724452 -0.423143 8 7 0 -3.649954 3.570786 0.627787 9 7 0 8.624559 1.003955 -1.667044 10 6 0 -1.512285 -0.225087 -0.138757 11 6 0 -0.879969 -1.585510 0.283923 12 6 0 -1.358445 0.815102 0.998579 13 6 0 -2.998292 -0.432516 -0.467530 14 6 0 -0.816988 -2.562770 -0.894358 15 6 0 0.486863 -1.414888 0.895934 16 6 0 -3.943200 -0.794339 0.490837 17 6 0 -3.470591 -0.256755 -1.768121 18 6 0 2.655287 -0.987978 1.077173 19 6 0 -5.286948 -0.974777 0.214082 20 6 0 -4.810327 -0.427840 -2.099022 21 6 0 -3.193809 2.528141 1.301919 22 6 0 2.412468 -1.306110 2.384753 23 6 0 -5.696810 -0.783868 -1.096165 24 6 0 3.949638 -0.574727 0.501317 25 6 0 -2.793071 3.643560 -0.419506 26 6 0 5.148113 -0.723084 1.210054 27 6 0 3.984000 -0.018815 -0.783169 28 6 0 6.352230 -0.316787 0.658000 29 6 0 5.183040 0.388949 -1.346186 30 6 0 6.372931 0.242738 -0.624809 31 6 0 7.618210 0.663555 -1.201743 32 1 0 -1.533995 -2.002959 1.054624 33 1 0 -0.303043 1.077070 1.095241 34 1 0 -1.721755 0.427219 1.949176 35 1 0 -0.154803 -2.176407 -1.669813 36 1 0 -1.811682 -2.712787 -1.320776 37 1 0 -0.436236 -3.529543 -0.556768 38 1 0 -1.005261 1.178593 -1.369862 39 1 0 -2.756045 0.015026 -2.535244 40 1 0 -5.984592 -1.252133 0.993817 41 1 0 -5.164887 -0.289007 -3.112980 42 1 0 -3.601884 2.117678 2.214147 43 1 0 3.096820 -1.312748 3.220015 44 1 0 -2.862588 4.390582 -1.196833 45 1 0 5.149716 -1.170838 2.197701 46 1 0 3.056717 0.090624 -1.332935 47 1 0 7.276202 -0.436273 1.212139 48 1 0 5.202014 0.821164 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446271 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603177 4.266615 6.291531 0.000000 5 N 5.071038 3.492563 6.085633 2.958892 0.000000 6 N 2.560267 5.325584 8.703584 3.095444 4.803233 7 N 5.961658 4.630782 6.401656 2.828030 1.353237 8 N 7.154690 4.691909 5.976006 4.775381 2.188461 9 N 9.349834 12.805249 15.742142 9.479367 11.039015 10 C 3.851522 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116444 6.370364 2.391567 3.829668 12 C 3.661389 2.935491 6.370876 2.406270 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855183 14 C 3.922274 4.134028 6.402151 2.818228 5.018895 15 C 1.745966 4.153748 7.835826 3.016231 4.308509 16 C 5.231394 1.353049 3.587831 3.733785 3.362911 17 C 6.247528 3.614075 3.610180 2.745297 3.620829 18 C 2.535068 6.243950 9.959481 4.363635 5.646587 19 C 6.538397 2.333588 2.343382 4.863911 4.390944 20 C 7.394972 4.108410 2.353587 4.132989 4.593522 21 C 5.937403 3.555706 5.814139 4.190675 1.341071 22 C 1.716224 6.002639 10.141788 5.112998 5.860040 23 C 7.493168 3.588235 1.340295 4.989200 4.892307 24 C 3.982660 7.617115 11.111813 5.146912 6.593843 25 C 7.096598 5.170901 6.301273 4.036129 2.088695 26 C 4.708263 8.719841 12.419110 6.528642 7.775145 27 C 4.968187 8.013101 11.033584 4.830065 6.594083 28 C 6.082093 9.986503 13.516883 7.442372 8.778459 29 C 6.286816 9.373234 12.249918 6.000489 7.747633 30 C 6.761084 10.280976 13.441314 7.216840 8.767250 31 C 8.192488 11.673301 14.701662 8.444508 10.004355 32 H 2.777007 2.372480 6.073996 3.303615 4.076892 33 H 3.338410 3.901871 7.420360 2.565138 2.075202 34 H 3.336896 2.312708 6.391717 3.351554 2.059515 35 H 4.386457 4.980962 6.952670 2.527037 5.198402 36 H 4.789865 3.949287 5.472958 3.107543 5.152067 37 H 3.830241 4.650596 7.094704 3.845662 5.928532 38 H 5.213103 4.582603 6.355714 0.972386 2.491090 39 H 6.453392 4.491302 4.493917 2.326343 3.858569 40 H 6.945151 2.570810 2.607632 5.835573 5.078163 41 H 8.347629 5.191295 2.596876 4.752235 5.402227 42 H 5.814292 3.127766 5.824829 4.845488 2.128442 43 H 2.453391 6.810712 11.099973 6.152564 6.675026 44 H 8.044148 6.173562 6.755976 4.637673 3.129481 45 H 4.442692 8.712078 12.664285 7.040830 8.069394 46 H 4.894770 7.377784 10.104005 3.874600 5.876935 47 H 6.784172 10.854065 14.514234 8.489836 9.715268 48 H 7.107575 9.835941 12.359845 6.139612 8.008535 6 7 8 9 10 6 N 0.000000 7 N 5.126912 0.000000 8 N 6.973451 2.255307 0.000000 9 N 7.611104 10.680533 12.748276 0.000000 10 C 3.200174 2.981598 4.423333 10.324815 0.000000 11 C 2.490238 4.472452 5.863314 10.042293 1.558599 12 C 3.541247 2.429310 3.603095 10.334485 1.548933 13 C 4.650012 3.362067 4.201287 11.772550 1.536012 14 C 3.032872 5.406397 6.925542 10.122321 2.553259 15 C 1.296654 4.929666 6.483988 8.868018 2.546135 16 C 5.507934 4.198664 4.377107 12.877844 2.574837 17 C 5.473222 3.653238 4.519139 12.161096 2.547703 18 C 1.378992 6.022143 7.793609 6.865182 4.407851 19 C 6.840794 5.094335 4.849025 14.176884 3.864532 20 C 6.812758 4.642361 4.977044 13.517870 3.841982 21 C 6.040698 2.199888 1.322737 12.280542 3.533177 22 C 2.313651 6.499026 7.976466 7.768109 4.789614 23 C 7.379226 5.254938 5.111227 14.443816 4.328870 24 C 2.457148 6.729932 8.657660 5.389704 5.510403 25 C 6.436831 1.322013 1.355127 11.784996 4.084810 26 C 3.735496 7.964058 9.807260 4.831774 6.813824 27 C 2.838209 6.450361 8.552970 4.833434 5.537776 28 C 4.872702 8.807788 10.731162 3.509084 7.905304 29 C 4.220965 7.461202 9.593875 3.510732 6.830981 30 C 5.068041 8.584779 10.634996 2.595290 7.914022 31 C 6.469444 9.714161 11.780098 1.159791 9.235018 32 H 3.327487 4.962620 5.977132 10.938246 2.141368 33 H 2.951518 2.718515 4.199875 9.345460 2.163477 34 H 3.976336 3.304518 3.917401 10.975239 2.197464 35 H 2.803753 5.331235 7.108114 9.337660 2.827461 36 H 4.066466 5.510924 6.830771 11.083736 2.770461 37 H 3.274997 6.411617 7.883262 10.192317 3.500291 38 H 3.764314 1.996870 4.087492 9.635987 1.934687 39 H 5.242359 3.554702 4.842238 11.456435 2.710672 40 H 7.576872 5.913979 5.370760 15.019901 4.726424 41 H 7.552466 5.229931 5.584476 13.925204 4.710795 42 H 6.364417 3.227649 2.151829 12.875943 3.923153 43 H 3.355993 7.346550 8.722816 7.733457 5.805877 44 H 7.160247 2.101065 2.149710 11.985194 4.924149 45 H 4.091072 8.422465 10.118391 5.633871 7.122903 46 H 2.466961 5.636524 7.806113 5.652138 4.733024 47 H 5.836153 9.788830 11.652419 3.490274 8.894213 48 H 4.853312 7.545035 9.732766 3.492903 7.143026 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849586 4.491619 17 C 3.561993 3.642069 1.394810 3.622537 4.909165 18 C 3.672101 4.400832 5.887071 4.292272 2.217468 19 C 4.449645 4.387737 2.448794 4.871438 5.830567 20 C 4.739867 4.801617 2.438290 4.685712 6.164759 21 C 4.828280 2.528849 3.454658 6.032436 5.409219 22 C 3.915571 4.543216 6.178593 4.770865 2.436467 23 C 5.074370 5.076029 2.792961 5.197873 6.527209 24 C 4.939033 5.509505 7.016596 5.349855 3.585025 25 C 5.612303 3.474089 4.081521 6.530615 6.170596 26 C 6.159486 6.689248 8.322417 6.587520 4.722765 27 C 5.220288 5.693133 7.001655 5.434478 4.122908 28 C 7.352162 7.800749 9.418730 7.671502 5.972015 29 C 6.581475 6.962080 8.269282 6.702024 5.507722 30 C 7.534776 7.920680 9.396836 7.722595 6.301284 31 C 8.915410 9.243632 10.698156 9.036383 7.718567 32 H 1.093615 2.824080 2.631998 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179842 2.621741 34 H 2.744585 1.089074 2.865163 4.224254 3.062788 35 H 2.166128 4.185474 3.545711 1.090457 2.752218 36 H 2.171153 4.246273 2.708451 1.092591 3.446978 37 H 2.164007 4.705902 4.020407 1.092515 2.726577 38 H 3.223503 2.422060 2.716992 3.776156 3.753187 39 H 3.745541 3.883466 2.129417 3.619045 4.932960 40 H 5.164520 5.067023 3.424223 5.655715 6.474242 41 H 5.619643 5.710777 3.422446 5.384840 7.020062 42 H 4.984795 2.864843 3.749560 6.270968 5.561884 43 H 4.950746 5.414048 7.177965 5.814509 3.496235 44 H 6.468160 4.457166 4.879813 7.254314 7.021536 45 H 6.339685 6.909271 8.604569 6.862934 4.847304 46 H 4.573965 5.045244 6.138870 4.715765 3.720023 47 H 8.288875 8.727467 10.410884 8.628965 6.866789 48 H 7.047598 7.361191 8.504330 7.054776 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793877 0.000000 19 C 1.383766 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501187 4.154203 6.828289 4.223156 4.787207 22 C 6.651567 7.277217 1.367456 8.006410 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766032 1.475713 9.249706 9.138946 25 C 4.674021 4.182135 7.305875 5.286766 4.844212 26 C 9.119996 9.130665 2.510379 10.485505 10.497985 27 C 8.066289 7.523142 2.483067 9.373305 8.901627 28 C 10.307855 10.118175 3.780686 11.666211 11.498530 29 C 9.384193 8.687939 3.762728 10.673089 10.054913 30 C 10.427980 9.922277 4.269928 11.753249 11.299922 31 C 11.775249 11.141331 5.705403 13.085557 12.508589 32 H 2.753705 3.842854 4.310543 3.980996 4.812571 33 H 4.137417 4.473398 3.607834 5.461303 5.725704 34 H 2.924684 4.164678 4.682058 4.205561 5.163169 35 H 4.574983 3.832646 4.105472 5.597490 4.991555 36 H 3.392013 2.997364 5.355272 4.177792 3.849483 37 H 4.569202 4.624481 4.322827 5.536284 5.579586 38 H 3.998268 2.880397 4.907303 5.047645 4.194142 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838669 2.163406 8.899498 3.399194 1.083096 42 H 3.400902 4.638279 7.077429 4.050059 5.152031 43 H 7.568292 8.314295 2.211832 8.912767 9.570694 44 H 5.558719 4.721629 8.034112 6.054360 5.274924 45 H 9.259388 9.532732 2.740656 10.625307 10.872734 46 H 7.287533 6.551016 2.670795 8.552490 7.921242 47 H 11.248265 11.153821 4.655689 12.614231 12.531881 48 H 9.708737 8.758040 4.630040 10.943862 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 4.794290 8.840245 0.000000 24 C 7.829278 2.538728 9.780064 0.000000 25 C 2.089990 7.711080 5.337760 8.006622 0.000000 26 C 8.953578 3.033741 11.087592 1.400236 9.207902 27 C 7.896551 3.763319 9.716036 1.400044 7.711935 28 C 9.981739 4.413859 12.185017 2.421473 10.024066 29 C 9.042135 4.946634 10.945736 2.421408 8.664270 30 C 10.022868 5.209766 12.122490 2.794416 9.778719 31 C 11.253656 6.621350 13.393877 4.229915 10.857583 32 H 4.831874 4.222489 4.841602 5.693525 5.970052 33 H 3.241119 3.836194 6.112125 4.600703 3.883500 34 H 2.645705 4.503994 5.151883 5.938425 4.135605 35 H 6.340309 4.877274 5.743003 4.911783 6.511201 36 H 6.021306 5.792507 4.343432 6.409691 6.494502 37 H 6.910460 4.659541 5.958466 5.393179 7.551617 38 H 3.708023 5.652589 5.092818 5.579110 3.189906 39 H 4.607733 7.257086 3.370056 7.384761 4.200473 40 H 4.708914 8.511654 2.161045 9.969472 6.012579 41 H 5.595785 9.416787 2.143682 9.809146 5.324040 42 H 1.080353 6.922706 4.875023 8.198068 3.149384 43 H 7.616005 1.079835 9.810049 2.943348 8.514806 44 H 3.134032 8.550221 5.900668 8.599094 1.080329 45 H 9.170566 2.746964 11.342241 2.161771 9.649667 46 H 7.207844 4.023323 8.800286 2.145806 6.904906 47 H 10.881955 5.078143 13.181355 3.404477 10.986244 48 H 9.309601 5.884902 11.086394 3.404585 8.693468 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145126 8.074220 7.523541 8.389466 33 H 5.741849 4.807090 6.813712 6.044102 6.944300 34 H 7.004611 6.341947 8.210354 7.650951 8.496080 35 H 6.206987 4.750897 7.156701 5.931133 7.039574 36 H 7.668296 6.413769 8.735321 7.651637 8.729685 37 H 6.494831 5.649332 7.607939 6.895942 7.784568 38 H 6.938037 5.164370 7.776957 6.238523 7.474534 39 H 8.777687 6.964131 9.657514 8.036339 9.329514 40 H 11.147366 10.200568 12.376786 11.527566 12.552410 41 H 11.190845 9.444742 12.118789 10.519542 11.815033 42 H 9.254219 8.431734 10.364969 9.635318 10.539070 43 H 2.931800 4.299632 4.260699 5.300781 5.285368 44 H 9.803775 8.154119 10.512497 8.987074 10.140347 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257928 3.317148 0.000000 34 H 9.859974 2.596391 1.778836 0.000000 35 H 8.288799 3.058564 4.272307 4.725599 0.000000 36 H 10.016822 2.494693 4.740901 4.534348 1.776170 37 H 9.103415 2.476311 4.895687 4.856777 1.774556 38 H 8.640473 4.034845 2.565180 3.477634 3.474086 39 H 10.479694 4.295675 4.508389 4.620572 3.509674 40 H 13.911383 4.513896 6.141293 4.680248 6.475775 41 H 12.960238 5.787049 6.573646 6.163892 5.544903 42 H 11.818345 4.753978 3.635543 2.542193 6.738447 43 H 6.625760 5.158464 4.667436 5.278369 5.935433 44 H 11.123753 6.907358 4.773284 5.187207 7.119070 45 H 4.584177 6.831621 6.000091 7.059226 6.641291 46 H 4.599204 5.581950 4.261114 5.806836 3.945475 47 H 2.674588 8.949798 7.729736 9.069292 8.158035 48 H 2.675619 8.054461 6.494106 8.154296 6.174977 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811596 0.000000 39 H 3.131728 4.675452 2.403591 0.000000 40 H 4.990394 6.194769 6.024048 4.948079 0.000000 41 H 4.508956 6.276578 4.742868 2.495743 4.297129 42 H 6.247711 7.042045 4.524317 5.262442 4.303735 43 H 6.831712 5.626789 6.640845 8.315168 9.350491 44 H 7.181756 8.308143 3.714360 4.576919 6.810734 45 H 7.950997 6.659839 7.492068 9.290216 11.199499 46 H 5.617880 5.090066 4.205319 5.936284 9.431970 47 H 9.705040 8.495825 8.823670 10.718793 13.287662 48 H 7.919595 7.341605 6.292820 8.001163 11.855565 41 42 43 44 45 41 H 0.000000 42 H 6.050900 0.000000 43 H 10.459956 7.592906 0.000000 44 H 5.556146 4.165025 9.356872 0.000000 45 H 11.634947 9.349070 2.297749 10.327113 0.000000 46 H 8.420656 7.812023 4.764496 7.317536 4.293871 47 H 13.172282 11.218709 4.718793 11.484630 2.456188 48 H 10.454774 9.996583 6.316760 8.893022 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620413221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198972784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000304 -0.000002798 -0.000001955 2 9 0.000000213 -0.000001813 -0.000000251 3 9 -0.000000420 0.000001430 0.000000016 4 8 -0.000000143 0.000001317 0.000000465 5 7 -0.000000106 -0.000000324 0.000002431 6 7 -0.000000467 -0.000000498 -0.000000946 7 7 -0.000000137 0.000000437 0.000003477 8 7 0.000000233 -0.000000458 0.000004446 9 7 -0.000000541 0.000001527 0.000000026 10 6 -0.000000130 -0.000000003 0.000000227 11 6 0.000000133 -0.000000220 -0.000001483 12 6 0.000000239 -0.000001158 0.000001057 13 6 -0.000000019 0.000000449 0.000000037 14 6 -0.000000182 0.000000963 -0.000002277 15 6 0.000000332 -0.000000732 -0.000001549 16 6 0.000000311 -0.000000452 -0.000000352 17 6 -0.000000129 0.000001855 0.000000405 18 6 0.000000340 -0.000001065 -0.000001283 19 6 -0.000000367 -0.000000227 -0.000000401 20 6 -0.000000412 0.000002089 0.000000304 21 6 0.000000347 -0.000001774 0.000003013 22 6 0.000000303 -0.000002437 -0.000001469 23 6 0.000000243 0.000001164 0.000000337 24 6 0.000000190 -0.000000671 -0.000001074 25 6 0.000000098 0.000000200 0.000003805 26 6 0.000000117 -0.000001181 -0.000001479 27 6 -0.000000111 0.000000741 -0.000000447 28 6 -0.000000063 -0.000000697 -0.000001281 29 6 -0.000000092 0.000001248 -0.000000153 30 6 -0.000000266 0.000000517 -0.000000446 31 6 0.000000422 0.000001317 -0.000000480 32 1 0.000000191 -0.000001146 -0.000001695 33 1 0.000000148 -0.000001186 0.000001198 34 1 0.000000251 -0.000001874 0.000000712 35 1 -0.000000270 0.000001654 -0.000002090 36 1 -0.000000237 0.000001289 -0.000002476 37 1 -0.000000060 0.000000511 -0.000003526 38 1 -0.000000216 0.000001387 0.000001393 39 1 -0.000000366 0.000002602 0.000000478 40 1 0.000000217 -0.000000990 -0.000000323 41 1 -0.000000407 0.000003196 0.000000543 42 1 0.000000272 -0.000002183 0.000002793 43 1 0.000000505 -0.000003324 -0.000001629 44 1 -0.000000218 0.000001309 0.000004991 45 1 0.000000294 -0.000002325 -0.000001689 46 1 -0.000000213 0.000001308 -0.000000282 47 1 0.000000181 -0.000001296 -0.000001319 48 1 -0.000000310 0.000002322 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001372 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 0.000000078 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 3.46D-11 DEPred=-2.09D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.17D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00257 0.00320 0.00339 0.00506 0.00563 Eigenvalues --- 0.00752 0.00983 0.01231 0.01337 0.01500 Eigenvalues --- 0.01650 0.01819 0.01866 0.02083 0.02100 Eigenvalues --- 0.02151 0.02156 0.02161 0.02185 0.02193 Eigenvalues --- 0.02195 0.02209 0.02215 0.02218 0.02228 Eigenvalues --- 0.02247 0.02259 0.02277 0.02287 0.02312 Eigenvalues --- 0.02480 0.02509 0.02544 0.02852 0.03880 Eigenvalues --- 0.04879 0.05042 0.05193 0.05555 0.05621 Eigenvalues --- 0.05692 0.05902 0.06189 0.06476 0.06895 Eigenvalues --- 0.07661 0.08240 0.08327 0.09309 0.12563 Eigenvalues --- 0.14691 0.14989 0.15732 0.15918 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16034 0.16086 0.16205 0.16325 0.17178 Eigenvalues --- 0.17449 0.19288 0.19646 0.21945 0.22213 Eigenvalues --- 0.22697 0.23042 0.23398 0.24020 0.24052 Eigenvalues --- 0.24170 0.24741 0.24827 0.24902 0.25030 Eigenvalues --- 0.25191 0.25277 0.25895 0.26636 0.27341 Eigenvalues --- 0.27769 0.28878 0.29392 0.30551 0.31517 Eigenvalues --- 0.32237 0.32655 0.33309 0.34059 0.34511 Eigenvalues --- 0.34574 0.34655 0.34698 0.34854 0.35064 Eigenvalues --- 0.35463 0.35490 0.35515 0.35582 0.35649 Eigenvalues --- 0.35704 0.35750 0.35996 0.36086 0.36196 Eigenvalues --- 0.36382 0.40410 0.41229 0.41973 0.42677 Eigenvalues --- 0.43007 0.43357 0.44673 0.45685 0.46507 Eigenvalues --- 0.46759 0.46934 0.47515 0.47734 0.47818 Eigenvalues --- 0.48004 0.48947 0.49706 0.49848 0.51868 Eigenvalues --- 0.52779 0.53661 0.54784 0.56303 0.61327 Eigenvalues --- 0.64275 0.65322 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.72489323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56770220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83762 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36228 -0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.675194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710307 2.595251 2 9 0 -3.549844 -0.978292 1.772305 3 9 0 -6.993172 -0.952007 -1.392078 4 8 0 -0.814880 0.230139 -1.271323 5 7 0 -2.110128 2.017342 0.699283 6 7 0 1.553256 -1.056713 0.251084 7 7 0 -1.842841 2.724457 -0.423124 8 7 0 -3.649958 3.570783 0.627813 9 7 0 8.624560 1.003945 -1.667053 10 6 0 -1.512285 -0.225085 -0.138755 11 6 0 -0.879969 -1.585509 0.283919 12 6 0 -1.358447 0.815099 0.998586 13 6 0 -2.998291 -0.432513 -0.467532 14 6 0 -0.816987 -2.562765 -0.894367 15 6 0 0.486863 -1.414890 0.895930 16 6 0 -3.943201 -0.794341 0.490831 17 6 0 -3.470587 -0.256746 -1.768123 18 6 0 2.655287 -0.987979 1.077171 19 6 0 -5.286949 -0.974777 0.214073 20 6 0 -4.810323 -0.427829 -2.099028 21 6 0 -3.193812 2.528133 1.301938 22 6 0 2.412467 -1.306111 2.384751 23 6 0 -5.696808 -0.783862 -1.096174 24 6 0 3.949639 -0.574729 0.501315 25 6 0 -2.793077 3.643562 -0.419483 26 6 0 5.148107 -0.723036 1.210073 27 6 0 3.984007 -0.018868 -0.783193 28 6 0 6.352224 -0.316741 0.658017 29 6 0 5.183047 0.388893 -1.346212 30 6 0 6.372933 0.242732 -0.624815 31 6 0 7.618212 0.663547 -1.201751 32 1 0 -1.533994 -2.002963 1.054618 33 1 0 -0.303044 1.077066 1.095249 34 1 0 -1.721756 0.427211 1.949182 35 1 0 -0.154804 -2.176396 -1.669821 36 1 0 -1.811682 -2.712782 -1.320785 37 1 0 -0.436232 -3.529538 -0.556783 38 1 0 -1.005264 1.178601 -1.369854 39 1 0 -2.756041 0.015040 -2.535243 40 1 0 -5.984595 -1.252137 0.993805 41 1 0 -5.164880 -0.288992 -3.112986 42 1 0 -3.601885 2.117666 2.214163 43 1 0 3.096817 -1.312752 3.220015 44 1 0 -2.862595 4.390589 -1.196805 45 1 0 5.149707 -1.170746 2.197739 46 1 0 3.056729 0.090535 -1.332975 47 1 0 7.276191 -0.436188 1.212173 48 1 0 5.202027 0.821069 -2.340247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603175 4.266615 6.291530 0.000000 5 N 5.071035 3.492561 6.085635 2.958894 0.000000 6 N 2.560267 5.325588 8.703584 3.095444 4.803236 7 N 5.961655 4.630779 6.401654 2.828032 1.353237 8 N 7.154686 4.691905 5.976009 4.775383 2.188461 9 N 9.349836 12.805255 15.742139 9.479367 11.039024 10 C 3.851520 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370365 2.391567 3.829669 12 C 3.661385 2.935492 6.370877 2.406269 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855185 14 C 3.922275 4.134029 6.402150 2.818228 5.018896 15 C 1.745966 4.153752 7.835826 3.016230 4.308509 16 C 5.231396 1.353049 3.587831 3.733784 3.362911 17 C 6.247527 3.614075 3.610181 2.745296 3.620831 18 C 2.535069 6.243954 9.959481 4.363633 5.646587 19 C 6.538400 2.333588 2.343382 4.863911 4.390945 20 C 7.394972 4.108410 2.353587 4.132987 4.593523 21 C 5.937399 3.555703 5.814142 4.190676 1.341070 22 C 1.716224 6.002642 10.141789 5.112994 5.860036 23 C 7.493170 3.588235 1.340295 4.989199 4.892309 24 C 3.982661 7.617120 11.111813 5.146911 6.593846 25 C 7.096595 5.170896 6.301270 4.036131 2.088695 26 C 4.708262 8.719840 12.419110 6.528636 7.775125 27 C 4.968189 8.013113 11.033583 4.830071 6.594117 28 C 6.082094 9.986503 13.516881 7.442366 8.778443 29 C 6.286819 9.373245 12.249916 6.000495 7.747665 30 C 6.761085 10.280981 13.441312 7.216840 8.767257 31 C 8.192490 11.673307 14.701659 8.444508 10.004364 32 H 2.777007 2.372483 6.073998 3.303615 4.076892 33 H 3.338407 3.901873 7.420361 2.565136 2.075202 34 H 3.336893 2.312711 6.391721 3.351554 2.059514 35 H 4.386459 4.980961 6.952665 2.527036 5.198402 36 H 4.789865 3.949287 5.472957 3.107547 5.152070 37 H 3.830243 4.650600 7.094706 3.845662 5.928534 38 H 5.213102 4.582602 6.355709 0.972386 2.491092 39 H 6.453391 4.491303 4.493917 2.326342 3.858572 40 H 6.945155 2.570810 2.607632 5.835572 5.078162 41 H 8.347628 5.191295 2.596876 4.752234 5.402229 42 H 5.814287 3.127763 5.824835 4.845490 2.128442 43 H 2.453390 6.810714 11.099974 6.152560 6.675020 44 H 8.044145 6.173557 6.755971 4.637676 3.129481 45 H 4.442691 8.712073 12.664286 7.040821 8.069355 46 H 4.894774 7.377802 10.104005 3.874616 5.876996 47 H 6.784171 10.854061 14.514232 8.489827 9.715238 48 H 7.107578 9.835955 12.359842 6.139622 8.008584 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973455 2.255306 0.000000 9 N 7.611104 10.680543 12.748288 0.000000 10 C 3.200175 2.981599 4.423335 10.324817 0.000000 11 C 2.490238 4.472454 5.863314 10.042292 1.558599 12 C 3.541250 2.429310 3.603095 10.334492 1.548934 13 C 4.650012 3.362067 4.201289 11.772550 1.536012 14 C 3.032870 5.406400 6.925544 10.122316 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546135 16 C 5.507936 4.198662 4.377106 12.877846 2.574837 17 C 5.473220 3.653238 4.519144 12.161091 2.547703 18 C 1.378992 6.022144 7.793609 6.865183 4.407850 19 C 6.840795 5.094333 4.849025 14.176885 3.864532 20 C 6.812757 4.642361 4.977048 13.517865 3.841982 21 C 6.040701 2.199887 1.322737 12.280552 3.533177 22 C 2.313651 6.499022 7.976461 7.768112 4.789612 23 C 7.379226 5.254937 5.111229 14.443813 4.328870 24 C 2.457148 6.729935 8.657663 5.389705 5.510404 25 C 6.436836 1.322013 1.355127 11.785010 4.084810 26 C 3.735500 7.964038 9.807235 4.831774 6.813818 27 C 2.838204 6.450398 8.553008 4.833434 5.537784 28 C 4.872705 8.807772 10.731142 3.509084 7.905299 29 C 4.220961 7.461237 9.593913 3.510732 6.830988 30 C 5.068041 8.584787 10.635005 2.595290 7.914024 31 C 6.469444 9.714171 11.780109 1.159791 9.235020 32 H 3.327487 4.962621 5.977132 10.938245 2.141368 33 H 2.951521 2.718516 4.199875 9.345468 2.163476 34 H 3.976338 3.304518 3.917401 10.975246 2.197464 35 H 2.803754 5.331236 7.108114 9.337655 2.827460 36 H 4.066465 5.510929 6.830775 11.083731 2.770463 37 H 3.274992 6.411619 7.883264 10.192307 3.500292 38 H 3.764318 1.996873 4.087495 9.635992 1.934687 39 H 5.242357 3.554704 4.842243 11.456429 2.710672 40 H 7.576874 5.913976 5.370758 15.019903 4.726424 41 H 7.552464 5.229931 5.584481 13.925196 4.710794 42 H 6.364419 3.227649 2.151829 12.875953 3.923154 43 H 3.355993 7.346546 8.722809 7.733463 5.805874 44 H 7.160252 2.101066 2.149710 11.985208 4.924150 45 H 4.091080 8.422426 10.118343 5.633871 7.122894 46 H 2.466952 5.636591 7.806181 5.652138 4.733041 47 H 5.836157 9.788800 11.652382 3.490275 8.894205 48 H 4.853307 7.545091 9.732828 3.492903 7.143038 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170513 3.086919 1.393641 3.849586 4.491621 17 C 3.561993 3.642069 1.394810 3.622536 4.909164 18 C 3.672101 4.400832 5.887070 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871437 5.830569 20 C 4.739867 4.801618 2.438290 4.685711 6.164758 21 C 4.828280 2.528849 3.454660 6.032437 5.409218 22 C 3.915571 4.543212 6.178592 4.770867 2.436467 23 C 5.074371 5.076030 2.792961 5.197872 6.527210 24 C 4.939033 5.509507 7.016596 5.349854 3.585025 25 C 5.612303 3.474089 4.081521 6.530616 6.170596 26 C 6.159490 6.689232 8.322414 6.587535 4.722768 27 C 5.220283 5.693158 7.001659 5.434457 4.122905 28 C 7.352165 7.800737 9.418726 7.671513 5.972017 29 C 6.581470 6.962103 8.269285 6.702004 5.507720 30 C 7.534775 7.920686 9.396836 7.722591 6.301284 31 C 8.915410 9.243638 10.698156 9.036379 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110658 33 H 2.842605 1.091717 3.462004 4.179841 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062788 35 H 2.166128 4.185474 3.545708 1.090457 2.752219 36 H 2.171153 4.246274 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422062 2.716989 3.776156 3.753187 39 H 3.745541 3.883467 2.129417 3.619044 4.932958 40 H 5.164522 5.067024 3.424223 5.655715 6.474244 41 H 5.619643 5.710778 3.422446 5.384839 7.020061 42 H 4.984795 2.864843 3.749564 6.270969 5.561883 43 H 4.950745 5.414043 7.177964 5.814510 3.496235 44 H 6.468161 4.457167 4.879812 7.254316 7.021538 45 H 6.339694 6.909241 8.604564 6.862964 4.847311 46 H 4.573955 5.045290 6.138880 4.715724 3.720018 47 H 8.288880 8.727445 10.410879 8.628984 6.866792 48 H 7.047590 7.361226 8.504336 7.054745 6.140449 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793875 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501187 4.154206 6.828289 4.223157 4.787211 22 C 6.651568 7.277215 1.367456 8.006412 8.546599 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895902 7.766029 1.475714 9.249708 9.138943 25 C 4.674018 4.182135 7.305876 5.286762 4.844211 26 C 9.119994 9.130661 2.510380 10.485504 10.497982 27 C 8.066296 7.523141 2.483068 9.373309 8.901624 28 C 10.307853 10.118171 3.780687 11.666210 11.498526 29 C 9.384199 8.687937 3.762729 10.673093 10.054910 30 C 10.427982 9.922274 4.269928 11.753251 11.299919 31 C 11.775251 11.141327 5.705404 13.085558 12.508584 32 H 2.753707 3.842855 4.310543 3.980999 4.812573 33 H 4.137418 4.473397 3.607833 5.461304 5.725703 34 H 2.924687 4.164680 4.682058 4.205565 5.163172 35 H 4.574981 3.832641 4.105474 5.597486 4.991549 36 H 3.392012 2.997365 5.355273 4.177790 3.849483 37 H 4.569205 4.624481 4.322825 5.536287 5.579587 38 H 3.998266 2.880392 4.907304 5.047642 4.194138 39 H 3.349862 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400905 4.638284 7.077428 4.050063 5.152037 43 H 7.568292 8.314293 2.211833 8.912769 9.570693 44 H 5.558716 4.721629 8.034114 6.054356 5.274923 45 H 9.259384 9.532729 2.740658 10.625306 10.872733 46 H 7.287545 6.551017 2.670796 8.552498 7.921241 47 H 11.248261 11.153816 4.655690 12.614229 12.531877 48 H 9.708746 8.758039 4.630041 10.943867 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 4.794293 8.840245 0.000000 24 C 7.829280 2.538730 9.780064 0.000000 25 C 2.089990 7.711076 5.337757 8.006626 0.000000 26 C 8.953555 3.033739 11.087591 1.400236 9.207880 27 C 7.896586 3.763323 9.716036 1.400044 7.711975 28 C 9.981721 4.413859 12.185014 2.421473 10.024049 29 C 9.042169 4.946639 10.945736 2.421408 8.664310 30 C 10.022876 5.209768 12.122488 2.794416 9.778729 31 C 11.253666 6.621353 13.393875 4.229916 10.857595 32 H 4.831873 4.222489 4.841605 5.693525 5.970051 33 H 3.241120 3.836189 6.112126 4.600705 3.883502 34 H 2.645704 4.503990 5.151886 5.938427 4.135604 35 H 6.340308 4.877277 5.742998 4.911784 6.511201 36 H 6.021308 5.792508 4.343431 6.409690 6.494505 37 H 6.910461 4.659542 5.958468 5.393174 7.551618 38 H 3.708025 5.652587 5.092814 5.579112 3.189908 39 H 4.607737 7.257083 3.370056 7.384758 4.200475 40 H 4.708913 8.511656 2.161045 9.969475 6.012574 41 H 5.595789 9.416785 2.143682 9.809142 5.324039 42 H 1.080353 6.922700 4.875028 8.198069 3.149385 43 H 7.615998 1.079835 9.810049 2.943350 8.514802 44 H 3.134033 8.550217 5.900664 8.599100 1.080329 45 H 9.170522 2.746958 11.342241 2.161772 9.649624 46 H 7.207906 4.023330 8.800288 2.145806 6.904977 47 H 10.881921 5.078141 13.181352 3.404477 10.986211 48 H 9.309655 5.884908 11.086394 3.404585 8.693532 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805355 6.145122 8.074223 7.523537 8.389465 33 H 5.741829 4.807122 6.813697 6.044130 6.944307 34 H 7.004596 6.341970 8.210342 7.650973 8.496086 35 H 6.207005 4.750873 7.156715 5.931112 7.039571 36 H 7.668311 6.413750 8.735332 7.651619 8.729682 37 H 6.494850 5.649299 7.607952 6.895912 7.784560 38 H 6.938027 5.164390 7.776949 6.238541 7.474538 39 H 8.777682 6.964128 9.657509 8.036335 9.329509 40 H 11.147366 10.200574 12.376786 11.527571 12.552412 41 H 11.190842 9.444736 12.118784 10.519536 11.815027 42 H 9.254196 8.431766 10.364951 9.635349 10.539078 43 H 2.931795 4.299641 4.260698 5.300790 5.285374 44 H 9.803753 8.154161 10.512479 8.987116 10.140358 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257935 3.317147 0.000000 34 H 9.859981 2.596390 1.778835 0.000000 35 H 8.288796 3.058564 4.272306 4.725599 0.000000 36 H 10.016818 2.494693 4.740902 4.534349 1.776170 37 H 9.103406 2.476313 4.895686 4.856777 1.774556 38 H 8.640478 4.034845 2.565181 3.477635 3.474085 39 H 10.479689 4.295676 4.508388 4.620573 3.509669 40 H 13.911386 4.513899 6.141294 4.680251 6.475772 41 H 12.960231 5.787051 6.573645 6.163894 5.544897 42 H 11.818354 4.753977 3.635542 2.542192 6.738447 43 H 6.625766 5.158463 4.667431 5.278364 5.935437 44 H 11.123766 6.907358 4.773285 5.187207 7.119071 45 H 4.584177 6.831630 6.000053 7.059196 6.641324 46 H 4.599204 5.581942 4.261173 5.806877 3.945426 47 H 2.674588 8.949802 7.729709 9.069271 8.158057 48 H 2.675619 8.054455 6.494149 8.154329 6.174941 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131731 4.675452 2.403586 0.000000 40 H 4.990392 6.194772 6.024045 4.948079 0.000000 41 H 4.508956 6.276578 4.742863 2.495743 4.297129 42 H 6.247713 7.042046 4.524319 5.262447 4.303737 43 H 6.831713 5.626790 6.640843 8.315165 9.350493 44 H 7.181760 8.308145 3.714363 4.576921 6.810728 45 H 7.951026 6.659880 7.492050 9.290213 11.199498 46 H 5.617843 5.090008 4.205358 5.936282 9.431979 47 H 9.705059 8.495851 8.823655 10.718787 13.287659 48 H 7.919565 7.341559 6.292849 8.001159 11.855572 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459953 7.592899 0.000000 44 H 5.556145 4.165025 9.356868 0.000000 45 H 11.634947 9.349026 2.297731 10.327069 0.000000 46 H 8.420650 7.812080 4.764508 7.317609 4.293871 47 H 13.172278 11.218675 4.718788 11.484595 2.456186 48 H 10.454766 9.996633 6.316772 8.893090 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618137110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196696766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1650 1498. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000270 -0.000002455 -0.000001707 2 9 0.000000236 -0.000001829 -0.000000344 3 9 -0.000000361 0.000001434 0.000000038 4 8 -0.000000049 0.000001396 0.000000429 5 7 0.000000088 -0.000000566 0.000002331 6 7 0.000000139 -0.000000161 -0.000001099 7 7 -0.000000160 0.000000209 0.000002825 8 7 -0.000000047 -0.000000937 0.000004020 9 7 -0.000000306 0.000001602 -0.000000064 10 6 -0.000000162 0.000000130 0.000000122 11 6 0.000000058 -0.000000376 -0.000001507 12 6 0.000000213 -0.000001112 0.000001035 13 6 -0.000000144 0.000000460 0.000000146 14 6 -0.000000215 0.000000935 -0.000002374 15 6 0.000000082 -0.000001150 -0.000001381 16 6 0.000000213 -0.000000433 -0.000000258 17 6 -0.000000227 0.000001834 0.000000306 18 6 0.000000309 -0.000001047 -0.000001077 19 6 -0.000000177 -0.000000204 -0.000000300 20 6 -0.000000317 0.000002129 0.000000295 21 6 0.000000220 -0.000001213 0.000003255 22 6 0.000000395 -0.000002602 -0.000001815 23 6 0.000000108 0.000001131 0.000000271 24 6 -0.000000000 -0.000000612 -0.000001068 25 6 0.000000332 0.000000578 0.000004589 26 6 0.000000065 -0.000001243 -0.000001465 27 6 -0.000000087 0.000000729 -0.000000402 28 6 0.000000045 -0.000000755 -0.000001188 29 6 -0.000000227 0.000001298 -0.000000163 30 6 -0.000000126 0.000000546 -0.000000483 31 6 0.000000022 0.000001196 -0.000000345 32 1 0.000000157 -0.000001145 -0.000001688 33 1 0.000000208 -0.000001112 0.000001225 34 1 0.000000236 -0.000001984 0.000000791 35 1 -0.000000242 0.000001675 -0.000002105 36 1 -0.000000219 0.000001327 -0.000002434 37 1 -0.000000078 0.000000536 -0.000003467 38 1 -0.000000164 0.000001399 0.000001470 39 1 -0.000000384 0.000002563 0.000000488 40 1 0.000000185 -0.000000993 -0.000000320 41 1 -0.000000427 0.000003187 0.000000526 42 1 0.000000256 -0.000002234 0.000002810 43 1 0.000000426 -0.000003351 -0.000001728 44 1 -0.000000177 0.000001186 0.000004996 45 1 0.000000321 -0.000002362 -0.000001788 46 1 -0.000000157 0.000001363 -0.000000241 47 1 0.000000184 -0.000001348 -0.000001359 48 1 -0.000000315 0.000002382 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001370 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 0.000000078 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -2.50D-11 DEPred=-1.68D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.30D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00171 0.00317 0.00365 0.00467 0.00569 Eigenvalues --- 0.00742 0.00989 0.01218 0.01330 0.01503 Eigenvalues --- 0.01679 0.01818 0.01882 0.02087 0.02100 Eigenvalues --- 0.02151 0.02159 0.02161 0.02192 0.02194 Eigenvalues --- 0.02209 0.02215 0.02217 0.02227 0.02247 Eigenvalues --- 0.02259 0.02276 0.02286 0.02299 0.02357 Eigenvalues --- 0.02477 0.02510 0.02545 0.02851 0.03886 Eigenvalues --- 0.04881 0.05035 0.05172 0.05539 0.05622 Eigenvalues --- 0.05691 0.05923 0.06280 0.06464 0.06909 Eigenvalues --- 0.07653 0.08311 0.08318 0.09321 0.12560 Eigenvalues --- 0.14712 0.15038 0.15791 0.15937 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16038 0.16072 0.16251 0.16310 0.17188 Eigenvalues --- 0.17493 0.19255 0.19949 0.21947 0.22239 Eigenvalues --- 0.22724 0.23067 0.23420 0.23968 0.24090 Eigenvalues --- 0.24194 0.24701 0.24840 0.24986 0.25040 Eigenvalues --- 0.25237 0.25295 0.25893 0.26639 0.27313 Eigenvalues --- 0.27765 0.28869 0.29415 0.30685 0.31473 Eigenvalues --- 0.32400 0.32758 0.33135 0.34308 0.34511 Eigenvalues --- 0.34572 0.34669 0.34706 0.34860 0.35093 Eigenvalues --- 0.35488 0.35491 0.35537 0.35589 0.35643 Eigenvalues --- 0.35711 0.35745 0.36003 0.36091 0.36234 Eigenvalues --- 0.36304 0.40376 0.41389 0.41969 0.42682 Eigenvalues --- 0.42964 0.43382 0.44606 0.45625 0.46452 Eigenvalues --- 0.46779 0.46891 0.47501 0.47724 0.47849 Eigenvalues --- 0.48087 0.48852 0.49762 0.49917 0.51905 Eigenvalues --- 0.52757 0.53705 0.54863 0.56388 0.61084 Eigenvalues --- 0.64734 0.65134 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.16833019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44180 0.55820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.257390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710305 2.595253 2 9 0 -3.549843 -0.978287 1.772308 3 9 0 -6.993173 -0.952011 -1.392073 4 8 0 -0.814880 0.230135 -1.271325 5 7 0 -2.110128 2.017344 0.699274 6 7 0 1.553255 -1.056710 0.251086 7 7 0 -1.842841 2.724454 -0.423136 8 7 0 -3.649958 3.570784 0.627797 9 7 0 8.624559 1.003952 -1.667049 10 6 0 -1.512285 -0.225086 -0.138755 11 6 0 -0.879969 -1.585509 0.283922 12 6 0 -1.358447 0.815102 0.998583 13 6 0 -2.998291 -0.432514 -0.467531 14 6 0 -0.816988 -2.562767 -0.894360 15 6 0 0.486864 -1.414888 0.895933 16 6 0 -3.943201 -0.794339 0.490834 17 6 0 -3.470588 -0.256751 -1.768122 18 6 0 2.655288 -0.987979 1.077172 19 6 0 -5.286949 -0.974776 0.214077 20 6 0 -4.810324 -0.427836 -2.099025 21 6 0 -3.193812 2.528138 1.301927 22 6 0 2.412469 -1.306113 2.384752 23 6 0 -5.696809 -0.783865 -1.096170 24 6 0 3.949639 -0.574728 0.501316 25 6 0 -2.793076 3.643560 -0.419498 26 6 0 5.148111 -0.723065 1.210061 27 6 0 3.984003 -0.018837 -0.783179 28 6 0 6.352228 -0.316769 0.658007 29 6 0 5.183043 0.388926 -1.346196 30 6 0 6.372933 0.242735 -0.624812 31 6 0 7.618211 0.663552 -1.201747 32 1 0 -1.533994 -2.002960 1.054623 33 1 0 -0.303044 1.077069 1.095245 34 1 0 -1.721756 0.427217 1.949179 35 1 0 -0.154806 -2.176401 -1.669816 36 1 0 -1.811683 -2.712786 -1.320777 37 1 0 -0.436233 -3.529540 -0.556774 38 1 0 -1.005263 1.178597 -1.369858 39 1 0 -2.756042 0.015031 -2.535243 40 1 0 -5.984594 -1.252134 0.993811 41 1 0 -5.164882 -0.289002 -3.112984 42 1 0 -3.601885 2.117674 2.214154 43 1 0 3.096821 -1.312755 3.220014 44 1 0 -2.862594 4.390584 -1.196823 45 1 0 5.149713 -1.170801 2.197716 46 1 0 3.056723 0.090588 -1.332951 47 1 0 7.276198 -0.436239 1.212152 48 1 0 5.202020 0.821126 -2.340221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603176 4.266615 6.291531 0.000000 5 N 5.071040 3.492561 6.085633 2.958893 0.000000 6 N 2.560267 5.325587 8.703584 3.095443 4.803235 7 N 5.961659 4.630779 6.401652 2.828030 1.353237 8 N 7.154692 4.691905 5.976005 4.775382 2.188460 9 N 9.349835 12.805253 15.742140 9.479367 11.039020 10 C 3.851522 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370365 2.391567 3.829669 12 C 3.661390 2.935492 6.370876 2.406269 1.449137 13 C 5.012189 2.370434 4.133248 2.419189 2.855184 14 C 3.922274 4.134029 6.402149 2.818228 5.018895 15 C 1.745966 4.153752 7.835827 3.016230 4.308510 16 C 5.231397 1.353049 3.587831 3.733784 3.362910 17 C 6.247528 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243954 9.959481 4.363634 5.646589 19 C 6.538400 2.333588 2.343382 4.863911 4.390944 20 C 7.394972 4.108410 2.353587 4.132988 4.593522 21 C 5.937404 3.555704 5.814140 4.190675 1.341070 22 C 1.716224 6.002643 10.141790 5.112997 5.860042 23 C 7.493170 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617119 11.111814 5.146911 6.593846 25 C 7.096599 5.170897 6.301269 4.036130 2.088695 26 C 4.708262 8.719843 12.419111 6.528639 7.775139 27 C 4.968188 8.013108 11.033584 4.830067 6.594099 28 C 6.082093 9.986505 13.516882 7.442369 8.778455 29 C 6.286817 9.373241 12.249917 6.000492 7.747648 30 C 6.761085 10.280980 13.441313 7.216840 8.767255 31 C 8.192489 11.673306 14.701661 8.444508 10.004361 32 H 2.777007 2.372483 6.073999 3.303615 4.076893 33 H 3.338411 3.901872 7.420360 2.565136 2.075202 34 H 3.336898 2.312710 6.391720 3.351554 2.059514 35 H 4.386459 4.980961 6.952664 2.527035 5.198401 36 H 4.789864 3.949286 5.472956 3.107547 5.152069 37 H 3.830240 4.650600 7.094706 3.845661 5.928533 38 H 5.213104 4.582602 6.355710 0.972386 2.491091 39 H 6.453392 4.491303 4.493917 2.326343 3.858570 40 H 6.945155 2.570810 2.607633 5.835573 5.078161 41 H 8.347629 5.191295 2.596876 4.752234 5.402228 42 H 5.814293 3.127764 5.824833 4.845489 2.128442 43 H 2.453390 6.810716 11.099976 6.152563 6.675029 44 H 8.044150 6.173558 6.755970 4.637674 3.129481 45 H 4.442691 8.712079 12.664286 7.040826 8.069380 46 H 4.894772 7.377793 10.104005 3.874606 5.876962 47 H 6.784172 10.854066 14.514233 8.489832 9.715258 48 H 7.107576 9.835948 12.359843 6.139616 8.008557 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611104 10.680539 12.748283 0.000000 10 C 3.200174 2.981598 4.423334 10.324817 0.000000 11 C 2.490238 4.472453 5.863314 10.042293 1.558599 12 C 3.541248 2.429310 3.603095 10.334489 1.548933 13 C 4.650012 3.362065 4.201287 11.772550 1.536012 14 C 3.032872 5.406397 6.925542 10.122320 2.553259 15 C 1.296654 4.929667 6.483989 8.868019 2.546135 16 C 5.507935 4.198661 4.377105 12.877846 2.574836 17 C 5.473220 3.653236 4.519141 12.161093 2.547703 18 C 1.378992 6.022146 7.793612 6.865183 4.407851 19 C 6.840795 5.094332 4.849023 14.176885 3.864532 20 C 6.812756 4.642358 4.977045 13.517867 3.841982 21 C 6.040699 2.199887 1.322737 12.280548 3.533177 22 C 2.313651 6.499028 7.976468 7.768111 4.789614 23 C 7.379226 5.254935 5.111226 14.443815 4.328870 24 C 2.457148 6.729936 8.657664 5.389705 5.510404 25 C 6.436833 1.322013 1.355127 11.785004 4.084810 26 C 3.735497 7.964052 9.807252 4.831774 6.813822 27 C 2.838207 6.450379 8.552987 4.833434 5.537780 28 C 4.872703 8.807784 10.731156 3.509085 7.905302 29 C 4.220964 7.461218 9.593893 3.510732 6.830984 30 C 5.068041 8.584785 10.635002 2.595290 7.914023 31 C 6.469445 9.714168 11.780105 1.159790 9.235020 32 H 3.327487 4.962621 5.977133 10.938246 2.141369 33 H 2.951519 2.718516 4.199875 9.345465 2.163476 34 H 3.976338 3.304517 3.917400 10.975243 2.197464 35 H 2.803756 5.331233 7.108111 9.337661 2.827459 36 H 4.066467 5.510926 6.830772 11.083736 2.770463 37 H 3.274994 6.411618 7.883263 10.192311 3.500292 38 H 3.764316 1.996870 4.087493 9.635990 1.934687 39 H 5.242357 3.554702 4.842240 11.456431 2.710672 40 H 7.576873 5.913975 5.370757 15.019902 4.726423 41 H 7.552464 5.229929 5.584477 13.925198 4.710794 42 H 6.364419 3.227649 2.151829 12.875949 3.923154 43 H 3.355993 7.346554 8.722818 7.733460 5.805877 44 H 7.160250 2.101066 2.149709 11.985203 4.924150 45 H 4.091075 8.422451 10.118374 5.633872 7.122900 46 H 2.466958 5.636553 7.806142 5.652138 4.733031 47 H 5.836155 9.788821 11.652407 3.490276 8.894210 48 H 4.853310 7.545060 9.732793 3.492902 7.143032 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849586 4.491621 17 C 3.561993 3.642069 1.394810 3.622535 4.909164 18 C 3.672101 4.400834 5.887071 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871437 5.830569 20 C 4.739867 4.801617 2.438290 4.685710 6.164758 21 C 4.828280 2.528849 3.454659 6.032436 5.409219 22 C 3.915571 4.543217 6.178594 4.770865 2.436467 23 C 5.074371 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509507 7.016596 5.349855 3.585025 25 C 5.612303 3.474089 4.081520 6.530614 6.170597 26 C 6.159488 6.689243 8.322416 6.587527 4.722767 27 C 5.220286 5.693145 7.001657 5.434470 4.122907 28 C 7.352164 7.800745 9.418728 7.671507 5.972016 29 C 6.581474 6.962090 8.269284 6.702017 5.507721 30 C 7.534776 7.920684 9.396836 7.722594 6.301285 31 C 8.915411 9.243636 10.698157 9.036383 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062790 35 H 2.166128 4.185474 3.545707 1.090457 2.752219 36 H 2.171153 4.246274 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776156 3.753187 39 H 3.745541 3.883466 2.129417 3.619043 4.932958 40 H 5.164521 5.067023 3.424223 5.655714 6.474244 41 H 5.619643 5.710777 3.422446 5.384838 7.020061 42 H 4.984796 2.864843 3.749563 6.270969 5.561885 43 H 4.950746 5.414050 7.177966 5.814509 3.496235 44 H 6.468160 4.457167 4.879811 7.254315 7.021538 45 H 6.339689 6.909260 8.604568 6.862947 4.847307 46 H 4.573961 5.045264 6.138874 4.715750 3.720021 47 H 8.288877 8.727459 10.410882 8.628973 6.866790 48 H 7.047596 7.361207 8.504333 7.054765 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793876 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501186 4.154204 6.828291 4.223156 4.787209 22 C 6.651570 7.277217 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895902 7.766030 1.475713 9.249708 9.138944 25 C 4.674018 4.182134 7.305877 5.286762 4.844210 26 C 9.119996 9.130663 2.510380 10.485505 10.497983 27 C 8.066293 7.523141 2.483068 9.373307 8.901625 28 C 10.307855 10.118173 3.780686 11.666211 11.498527 29 C 9.384196 8.687937 3.762729 10.673091 10.054911 30 C 10.427982 9.922275 4.269928 11.753251 11.299920 31 C 11.775251 11.141329 5.705404 13.085558 12.508586 32 H 2.753707 3.842855 4.310543 3.980999 4.812573 33 H 4.137418 4.473397 3.607836 5.461303 5.725703 34 H 2.924686 4.164680 4.682061 4.205564 5.163171 35 H 4.574980 3.832640 4.105475 5.597486 4.991547 36 H 3.392012 2.997364 5.355273 4.177790 3.849483 37 H 4.569205 4.624481 4.322825 5.536287 5.579586 38 H 3.998266 2.880394 4.907305 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400904 4.638282 7.077431 4.050061 5.152035 43 H 7.568295 8.314295 2.211832 8.912770 9.570695 44 H 5.558716 4.721627 8.034115 6.054355 5.274921 45 H 9.259388 9.532731 2.740657 10.625308 10.872733 46 H 7.287539 6.551015 2.670796 8.552494 7.921241 47 H 11.248264 11.153818 4.655689 12.614231 12.531878 48 H 9.708741 8.758039 4.630041 10.943864 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829281 2.538729 9.780064 0.000000 25 C 2.089990 7.711082 5.337757 8.006626 0.000000 26 C 8.953571 3.033740 11.087592 1.400236 9.207895 27 C 7.896567 3.763321 9.716036 1.400044 7.711953 28 C 9.981734 4.413859 12.185016 2.421473 10.024062 29 C 9.042150 4.946636 10.945736 2.421408 8.664288 30 C 10.022873 5.209767 12.122489 2.794416 9.778726 31 C 11.253662 6.621352 13.393876 4.229915 10.857590 32 H 4.831874 4.222488 4.841605 5.693525 5.970052 33 H 3.241120 3.836196 6.112125 4.600706 3.883501 34 H 2.645704 4.503996 5.151885 5.938428 4.135604 35 H 6.340307 4.877277 5.742997 4.911786 6.511199 36 H 6.021307 5.792507 4.343430 6.409692 6.494504 37 H 6.910461 4.659539 5.958468 5.393175 7.551617 38 H 3.708024 5.652590 5.092815 5.579112 3.189907 39 H 4.607735 7.257085 3.370056 7.384759 4.200473 40 H 4.708912 8.511657 2.161045 9.969474 6.012574 41 H 5.595787 9.416786 2.143682 9.809143 5.324038 42 H 1.080353 6.922708 4.875026 8.198071 3.149385 43 H 7.616007 1.079835 9.810050 2.943349 8.514810 44 H 3.134033 8.550224 5.900663 8.599100 1.080329 45 H 9.170551 2.746961 11.342242 2.161771 9.649652 46 H 7.207871 4.023326 8.800287 2.145806 6.904937 47 H 10.881943 5.078142 13.181354 3.404477 10.986233 48 H 9.309625 5.884905 11.086393 3.404585 8.693496 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145124 8.074221 7.523539 8.389466 33 H 5.741843 4.807105 6.813707 6.044115 6.944305 34 H 7.004607 6.341958 8.210351 7.650962 8.496084 35 H 6.206997 4.750890 7.156709 5.931127 7.039576 36 H 7.668303 6.413763 8.735327 7.651632 8.729686 37 H 6.494837 5.649317 7.607943 6.895928 7.784563 38 H 6.938034 5.164380 7.776955 6.238531 7.474537 39 H 8.777684 6.964128 9.657511 8.036336 9.329511 40 H 11.147368 10.200571 12.376787 11.527569 12.552412 41 H 11.190843 9.444738 12.118786 10.519538 11.815029 42 H 9.254212 8.431749 10.364964 9.635333 10.539075 43 H 2.931798 4.299636 4.260698 5.300785 5.285371 44 H 9.803769 8.154139 10.512493 8.987094 10.140355 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257933 3.317148 0.000000 34 H 9.859979 2.596392 1.778836 0.000000 35 H 8.288801 3.058564 4.272307 4.725599 0.000000 36 H 10.016823 2.494692 4.740903 4.534349 1.776170 37 H 9.103410 2.476313 4.895687 4.856779 1.774556 38 H 8.640477 4.034845 2.565180 3.477635 3.474084 39 H 10.479691 4.295676 4.508389 4.620573 3.509667 40 H 13.911385 4.513899 6.141294 4.680250 6.475771 41 H 12.960234 5.787051 6.573645 6.163894 5.544896 42 H 11.818351 4.753979 3.635543 2.542192 6.738447 43 H 6.625763 5.158463 4.667439 5.278371 5.935436 44 H 11.123761 6.907358 4.773285 5.187207 7.119068 45 H 4.584177 6.831624 6.000077 7.059216 6.641307 46 H 4.599205 5.581947 4.261140 5.806854 3.945457 47 H 2.674588 8.949799 7.729727 9.069285 8.158047 48 H 2.675619 8.054459 6.494125 8.154311 6.174965 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131730 4.675451 2.403588 0.000000 40 H 4.990392 6.194772 6.024045 4.948079 0.000000 41 H 4.508956 6.276577 4.742865 2.495743 4.297129 42 H 6.247712 7.042047 4.524318 5.262446 4.303736 43 H 6.831711 5.626787 6.640847 8.315167 9.350495 44 H 7.181758 8.308144 3.714361 4.576919 6.810728 45 H 7.951009 6.659854 7.492062 9.290214 11.199500 46 H 5.617867 5.090041 4.205336 5.936282 9.431974 47 H 9.705049 8.495834 8.823665 10.718790 13.287662 48 H 7.919585 7.341585 6.292833 8.001160 11.855568 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459955 7.592908 0.000000 44 H 5.556143 4.165025 9.356877 0.000000 45 H 11.634946 9.349054 2.297741 10.327098 0.000000 46 H 8.420652 7.812048 4.764502 7.317568 4.293871 47 H 13.172279 11.218697 4.718791 11.484619 2.456187 48 H 10.454769 9.996605 6.316766 8.893052 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618647023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197206628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000344 -0.000002739 -0.000001731 2 9 0.000000254 -0.000001823 -0.000000326 3 9 -0.000000249 0.000001442 0.000000070 4 8 -0.000000112 0.000001290 0.000000431 5 7 0.000000056 -0.000000761 0.000002505 6 7 -0.000000092 -0.000000317 -0.000001149 7 7 0.000000100 0.000000545 0.000003059 8 7 0.000000301 -0.000000733 0.000004286 9 7 -0.000000197 0.000001622 -0.000000101 10 6 -0.000000058 0.000000110 0.000000047 11 6 0.000000026 -0.000000295 -0.000001419 12 6 0.000000221 -0.000001170 0.000001094 13 6 -0.000000063 0.000000466 0.000000137 14 6 -0.000000155 0.000000914 -0.000002383 15 6 0.000000255 -0.000000878 -0.000001508 16 6 0.000000114 -0.000000467 -0.000000256 17 6 -0.000000279 0.000001817 0.000000259 18 6 0.000000158 -0.000001185 -0.000001263 19 6 -0.000000107 -0.000000215 -0.000000253 20 6 -0.000000290 0.000002148 0.000000324 21 6 0.000000030 -0.000001201 0.000003076 22 6 0.000000303 -0.000002437 -0.000001547 23 6 -0.000000044 0.000001129 0.000000191 24 6 0.000000076 -0.000000574 -0.000001027 25 6 -0.000000192 0.000000385 0.000004218 26 6 0.000000246 -0.000001238 -0.000001356 27 6 -0.000000082 0.000000760 -0.000000578 28 6 0.000000058 -0.000000607 -0.000001303 29 6 0.000000018 0.000001233 -0.000000135 30 6 0.000000030 0.000000598 -0.000000581 31 6 -0.000000447 0.000001057 -0.000000147 32 1 0.000000136 -0.000001099 -0.000001710 33 1 0.000000197 -0.000001128 0.000001227 34 1 0.000000251 -0.000001988 0.000000789 35 1 -0.000000245 0.000001676 -0.000002103 36 1 -0.000000202 0.000001328 -0.000002424 37 1 -0.000000089 0.000000543 -0.000003464 38 1 -0.000000191 0.000001388 0.000001440 39 1 -0.000000349 0.000002590 0.000000496 40 1 0.000000170 -0.000000998 -0.000000331 41 1 -0.000000429 0.000003192 0.000000524 42 1 0.000000325 -0.000002253 0.000002744 43 1 0.000000451 -0.000003315 -0.000001675 44 1 -0.000000130 0.000001199 0.000005002 45 1 0.000000288 -0.000002267 -0.000001761 46 1 -0.000000193 0.000001262 -0.000000269 47 1 0.000000125 -0.000001270 -0.000001325 48 1 -0.000000339 0.000002267 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001364 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 0.000000081 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 2.77D-11 DEPred=-2.26D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.18D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00259 0.00304 0.00321 0.00517 0.00589 Eigenvalues --- 0.00796 0.00979 0.01198 0.01387 0.01504 Eigenvalues --- 0.01651 0.01814 0.01883 0.02083 0.02100 Eigenvalues --- 0.02152 0.02156 0.02163 0.02192 0.02196 Eigenvalues --- 0.02209 0.02214 0.02217 0.02229 0.02247 Eigenvalues --- 0.02259 0.02277 0.02286 0.02306 0.02338 Eigenvalues --- 0.02494 0.02512 0.02577 0.02851 0.03886 Eigenvalues --- 0.04868 0.05057 0.05233 0.05563 0.05621 Eigenvalues --- 0.05690 0.05834 0.06184 0.06464 0.06888 Eigenvalues --- 0.07640 0.08224 0.08317 0.09322 0.12478 Eigenvalues --- 0.14693 0.15024 0.15648 0.15925 0.15995 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16014 Eigenvalues --- 0.16021 0.16043 0.16170 0.16315 0.17100 Eigenvalues --- 0.17487 0.19242 0.19642 0.21946 0.22149 Eigenvalues --- 0.22694 0.22988 0.23361 0.23936 0.24032 Eigenvalues --- 0.24170 0.24699 0.24829 0.24862 0.25028 Eigenvalues --- 0.25204 0.25346 0.25887 0.26584 0.27317 Eigenvalues --- 0.27755 0.28877 0.29328 0.30399 0.31570 Eigenvalues --- 0.32355 0.32670 0.33263 0.34202 0.34508 Eigenvalues --- 0.34560 0.34658 0.34700 0.34853 0.35047 Eigenvalues --- 0.35471 0.35491 0.35516 0.35576 0.35650 Eigenvalues --- 0.35713 0.35733 0.35976 0.36071 0.36212 Eigenvalues --- 0.36295 0.40082 0.41410 0.41989 0.42660 Eigenvalues --- 0.43011 0.43316 0.44557 0.45674 0.46446 Eigenvalues --- 0.46782 0.46799 0.47241 0.47719 0.47750 Eigenvalues --- 0.47994 0.48891 0.49724 0.49927 0.51873 Eigenvalues --- 0.52743 0.53681 0.54720 0.56224 0.60879 Eigenvalues --- 0.65051 0.65223 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.62753027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59271651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 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3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12307 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D89 -2.92874 -0.00000 0.00000 -0.00007 -0.00007 -2.92881 D90 0.21456 -0.00000 0.00000 -0.00007 -0.00007 0.21449 D91 0.22794 -0.00000 0.00000 -0.00007 -0.00007 0.22787 D92 -2.91194 -0.00000 0.00000 -0.00007 -0.00007 -2.91201 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13020 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13222 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12301 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13330 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.291723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710294 2.595251 2 9 0 -3.549848 -0.978292 1.772298 3 9 0 -6.993163 -0.952005 -1.392101 4 8 0 -0.814873 0.230160 -1.271311 5 7 0 -2.110137 2.017342 0.699309 6 7 0 1.553259 -1.056709 0.251082 7 7 0 -1.842853 2.724470 -0.423091 8 7 0 -3.649995 3.570755 0.627836 9 7 0 8.624569 1.003907 -1.667072 10 6 0 -1.512283 -0.225075 -0.138750 11 6 0 -0.879966 -1.585501 0.283916 12 6 0 -1.358448 0.815100 0.998601 13 6 0 -2.998287 -0.432503 -0.467534 14 6 0 -0.816983 -2.562751 -0.894374 15 6 0 0.486865 -1.414883 0.895929 16 6 0 -3.943201 -0.794337 0.490823 17 6 0 -3.470578 -0.256733 -1.768127 18 6 0 2.655290 -0.987974 1.077170 19 6 0 -5.286946 -0.974776 0.214058 20 6 0 -4.810312 -0.427818 -2.099038 21 6 0 -3.193837 2.528108 1.301957 22 6 0 2.412468 -1.306101 2.384751 23 6 0 -5.696801 -0.783857 -1.096190 24 6 0 3.949642 -0.574730 0.501312 25 6 0 -2.793106 3.643559 -0.419450 26 6 0 5.148105 -0.722990 1.210090 27 6 0 3.984019 -0.018924 -0.783220 28 6 0 6.352223 -0.316704 0.658030 29 6 0 5.183060 0.388827 -1.346243 30 6 0 6.372939 0.242712 -0.624826 31 6 0 7.618218 0.663517 -1.201767 32 1 0 -1.533993 -2.002957 1.054613 33 1 0 -0.303046 1.077072 1.095262 34 1 0 -1.721752 0.427203 1.949195 35 1 0 -0.154799 -2.176378 -1.669825 36 1 0 -1.811676 -2.712767 -1.320794 37 1 0 -0.436228 -3.529525 -0.556793 38 1 0 -1.005266 1.178621 -1.369839 39 1 0 -2.756029 0.015057 -2.535243 40 1 0 -5.984596 -1.252140 0.993786 41 1 0 -5.164864 -0.288979 -3.112998 42 1 0 -3.601909 2.117625 2.214176 43 1 0 3.096816 -1.312743 3.220016 44 1 0 -2.862629 4.390591 -1.196766 45 1 0 5.149700 -1.170654 2.197777 46 1 0 3.056746 0.090443 -1.333017 47 1 0 7.276185 -0.436113 1.212202 48 1 0 5.202045 0.820958 -2.340297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603167 4.266614 6.291531 0.000000 5 N 5.071020 3.492549 6.085635 2.958897 0.000000 6 N 2.560267 5.325594 8.703581 3.095443 4.803245 7 N 5.961644 4.630767 6.401651 2.828038 1.353237 8 N 7.154673 4.691870 5.975975 4.775379 2.188461 9 N 9.349837 12.805264 15.742132 9.479366 11.039054 10 C 3.851515 2.893287 5.669158 1.405814 2.467429 11 C 2.835543 3.116449 6.370362 2.391568 3.829667 12 C 3.661372 2.935489 6.370881 2.406269 1.449137 13 C 5.012186 2.370433 4.133248 2.419189 2.855184 14 C 3.922280 4.134030 6.402142 2.818233 5.018896 15 C 1.745966 4.153756 7.835825 3.016227 4.308509 16 C 5.231398 1.353049 3.587830 3.733784 3.362905 17 C 6.247524 3.614075 3.610180 2.745297 3.620836 18 C 2.535069 6.243960 9.959479 4.363628 5.646592 19 C 6.538402 2.333588 2.343382 4.863911 4.390940 20 C 7.394970 4.108410 2.353587 4.132989 4.593528 21 C 5.937384 3.555672 5.814122 4.190673 1.341071 22 C 1.716224 6.002647 10.141788 5.112986 5.860029 23 C 7.493171 3.588235 1.340295 4.989200 4.892309 24 C 3.982661 7.617127 11.111810 5.146907 6.593858 25 C 7.096583 5.170872 6.301249 4.036131 2.088695 26 C 4.708262 8.719842 12.419107 6.528627 7.775114 27 C 4.968191 8.013127 11.033580 4.830077 6.594164 28 C 6.082094 9.986506 13.516877 7.442358 8.778440 29 C 6.286821 9.373259 12.249911 6.000499 7.747713 30 C 6.761087 10.280990 13.441307 7.216838 8.767281 31 C 8.192491 11.673316 14.701653 8.444506 10.004390 32 H 2.777010 2.372485 6.073997 3.303615 4.076885 33 H 3.338396 3.901874 7.420362 2.565130 2.075202 34 H 3.336874 2.312714 6.391732 3.351554 2.059515 35 H 4.386462 4.980962 6.952657 2.527042 5.198407 36 H 4.789870 3.949286 5.472948 3.107553 5.152070 37 H 3.830250 4.650601 7.094698 3.845666 5.928533 38 H 5.213095 4.582597 6.355704 0.972386 2.491097 39 H 6.453386 4.491303 4.493917 2.326344 3.858581 40 H 6.945160 2.570811 2.607631 5.835573 5.078156 41 H 8.347626 5.191295 2.596876 4.752235 5.402236 42 H 5.814269 3.127725 5.824814 4.845483 2.128441 43 H 2.453389 6.810719 11.099974 6.152551 6.675013 44 H 8.044134 6.173533 6.755945 4.637676 3.129482 45 H 4.442690 8.712071 12.664286 7.040809 8.069322 46 H 4.894777 7.377822 10.104001 3.874631 5.877071 47 H 6.784171 10.854062 14.514228 8.489816 9.715222 48 H 7.107580 9.835973 12.359836 6.139632 8.008654 6 7 8 9 10 6 N 0.000000 7 N 5.126929 0.000000 8 N 6.973465 2.255307 0.000000 9 N 7.611102 10.680578 12.748342 0.000000 10 C 3.200177 2.981600 4.423324 10.324821 0.000000 11 C 2.490238 4.472456 5.863302 10.042289 1.558599 12 C 3.541256 2.429310 3.603094 10.334509 1.548934 13 C 4.650012 3.362065 4.201265 11.772550 1.536012 14 C 3.032866 5.406405 6.925530 10.122302 2.553260 15 C 1.296654 4.929670 6.483986 8.868017 2.546134 16 C 5.507938 4.198654 4.377073 12.877850 2.574837 17 C 5.473217 3.653242 4.519125 12.161085 2.547703 18 C 1.378992 6.022152 7.793621 6.865183 4.407850 19 C 6.840796 5.094326 4.848986 14.176886 3.864532 20 C 6.812753 4.642363 4.977024 13.517856 3.841982 21 C 6.040709 2.199887 1.322736 12.280595 3.533168 22 C 2.313650 6.499018 7.976461 7.768114 4.789608 23 C 7.379224 5.254934 5.111196 14.443809 4.328870 24 C 2.457147 6.729951 8.657687 5.389705 5.510406 25 C 6.436848 1.322013 1.355127 11.785058 4.084804 26 C 3.735503 7.964029 9.807234 4.831773 6.813814 27 C 2.838199 6.450452 8.553072 4.833434 5.537795 28 C 4.872707 8.807771 10.731152 3.509083 7.905297 29 C 4.220957 7.461293 9.593983 3.510732 6.830998 30 C 5.068040 8.584815 10.635047 2.595290 7.914027 31 C 6.469442 9.714203 11.780158 1.159791 9.235024 32 H 3.327487 4.962617 5.977112 10.938244 2.141367 33 H 2.951530 2.718514 4.199882 9.345488 2.163475 34 H 3.976339 3.304518 3.917401 10.975259 2.197466 35 H 2.803748 5.331246 7.108107 9.337640 2.827461 36 H 4.066462 5.510933 6.830755 11.083717 2.770465 37 H 3.274987 6.411624 7.883249 10.192289 3.500292 38 H 3.764324 1.996881 4.087493 9.636005 1.934686 39 H 5.242352 3.554714 4.842235 11.456419 2.710673 40 H 7.576876 5.913967 5.370717 15.019907 4.726424 41 H 7.552458 5.229936 5.584462 13.925183 4.710794 42 H 6.364424 3.227648 2.151830 12.875993 3.923142 43 H 3.355993 7.346540 8.722810 7.733468 5.805870 44 H 7.160266 2.101065 2.149710 11.985263 4.924145 45 H 4.091087 8.422395 10.118316 5.633869 7.122886 46 H 2.466941 5.636677 7.806272 5.652138 4.733059 47 H 5.836161 9.788785 11.652377 3.490274 8.894199 48 H 4.853300 7.545172 9.732924 3.492903 7.143052 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528861 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170514 3.086920 1.393641 3.849584 4.491623 17 C 3.561990 3.642074 1.394810 3.622531 4.909161 18 C 3.672101 4.400834 5.887070 4.292270 2.217468 19 C 4.449645 4.387740 2.448794 4.871433 5.830570 20 C 4.739865 4.801622 2.438290 4.685705 6.164756 21 C 4.828269 2.528848 3.454642 6.032424 5.409215 22 C 3.915571 4.543205 6.178590 4.770868 2.436466 23 C 5.074369 5.076034 2.792962 5.197866 6.527209 24 C 4.939032 5.509514 7.016596 5.349849 3.585025 25 C 5.612298 3.474088 4.081506 6.530612 6.170597 26 C 6.159494 6.689222 8.322410 6.587546 4.722771 27 C 5.220277 5.693192 7.001664 5.434429 4.122902 28 C 7.352168 7.800732 9.418723 7.671519 5.972019 29 C 6.581464 6.962135 8.269289 6.701978 5.507717 30 C 7.534773 7.920700 9.396836 7.722581 6.301284 31 C 8.915407 9.243654 10.698156 9.036366 7.718567 32 H 1.093615 2.824075 2.631999 2.150819 2.110659 33 H 2.842606 1.091717 3.462004 4.179843 2.621743 34 H 2.744582 1.089074 2.865173 4.224252 3.062783 35 H 2.166128 4.185476 3.545706 1.090457 2.752218 36 H 2.171153 4.246275 2.708450 1.092590 3.446978 37 H 2.164007 4.705902 4.020406 1.092515 2.726575 38 H 3.223504 2.422063 2.716985 3.776159 3.753189 39 H 3.745538 3.883472 2.129417 3.619039 4.932954 40 H 5.164522 5.067026 3.424223 5.655711 6.474247 41 H 5.619639 5.710783 3.422446 5.384831 7.020058 42 H 4.984779 2.864840 3.749544 6.270950 5.561876 43 H 4.950745 5.414036 7.177962 5.814511 3.496234 44 H 6.468156 4.457166 4.879796 7.254314 7.021540 45 H 6.339703 6.909214 8.604560 6.862990 4.847317 46 H 4.573944 5.045345 6.138889 4.715678 3.720012 47 H 8.288885 8.727431 10.410874 8.628998 6.866795 48 H 7.047581 7.361273 8.504343 7.054706 6.140445 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793871 0.000000 19 C 1.383766 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132483 2.424203 0.000000 21 C 3.501160 4.154195 6.828297 4.223130 4.787197 22 C 6.651571 7.277211 1.367456 8.006414 8.546595 23 C 2.365128 2.384413 8.632646 1.386067 1.385038 24 C 7.895905 7.766025 1.475714 9.249709 9.138939 25 C 4.673995 4.182125 7.305887 5.286737 4.844197 26 C 9.119994 9.130656 2.510381 10.485503 10.497977 27 C 8.066304 7.523138 2.483068 9.373314 8.901619 28 C 10.307854 10.118165 3.780687 11.666209 11.498520 29 C 9.384206 8.687933 3.762729 10.673096 10.054903 30 C 10.427986 9.922268 4.269929 11.753252 11.299912 31 C 11.775255 11.141321 5.705404 13.085559 12.508576 32 H 2.753708 3.842853 4.310544 3.980999 4.812571 33 H 4.137420 4.473397 3.607838 5.461305 5.725704 34 H 2.924695 4.164690 4.682056 4.205574 5.163183 35 H 4.574979 3.832635 4.105470 5.597482 4.991541 36 H 3.392009 2.997359 5.355271 4.177785 3.849476 37 H 4.569203 4.624476 4.322823 5.536283 5.579580 38 H 3.998261 2.880388 4.907306 5.047637 4.194133 39 H 3.349862 1.083013 6.583158 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838668 2.163406 8.899490 3.399194 1.083097 42 H 3.400874 4.638271 7.077434 4.050033 5.152022 43 H 7.568295 8.314288 2.211834 8.912771 9.570690 44 H 5.558693 4.721617 8.034126 6.054329 5.274906 45 H 9.259382 9.532725 2.740659 10.625305 10.872730 46 H 7.287557 6.551016 2.670796 8.552504 7.921236 47 H 11.248259 11.153809 4.655690 12.614227 12.531871 48 H 9.708756 8.758035 4.630041 10.943872 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877809 0.000000 23 C 4.794272 8.840245 0.000000 24 C 7.829299 2.538731 9.780062 0.000000 25 C 2.089990 7.711075 5.337737 8.006648 0.000000 26 C 8.953551 3.033737 11.087589 1.400236 9.207876 27 C 7.896641 3.763328 9.716035 1.400044 7.712037 28 C 9.981726 4.413858 12.185011 2.421473 10.024055 29 C 9.042227 4.946643 10.945733 2.421408 8.664377 30 C 10.022910 5.209771 12.122485 2.794417 9.778768 31 C 11.253704 6.621355 13.393871 4.229915 10.857639 32 H 4.831853 4.222491 4.841604 5.693525 5.970039 33 H 3.241126 3.836185 6.112127 4.600716 3.883504 34 H 2.645705 4.503979 5.151898 5.938429 4.135604 35 H 6.340302 4.877277 5.742992 4.911777 6.511203 36 H 6.021292 5.792509 4.343424 6.409685 6.494497 37 H 6.910447 4.659545 5.958462 5.393168 7.551614 38 H 3.708025 5.652583 5.092809 5.579118 3.189910 39 H 4.607733 7.257077 3.370056 7.384751 4.200474 40 H 4.708883 8.511661 2.161045 9.969479 6.012547 41 H 5.595780 9.416780 2.143682 9.809135 5.324029 42 H 1.080353 6.922697 4.875007 8.198086 3.149385 43 H 7.615996 1.079835 9.810049 2.943353 8.514800 44 H 3.134032 8.550217 5.900640 8.599123 1.080329 45 H 9.170493 2.746952 11.342240 2.161772 9.649595 46 H 7.207987 4.023335 8.800288 2.145805 6.905070 47 H 10.881912 5.078139 13.181349 3.404477 10.986201 48 H 9.309737 5.884913 11.086391 3.404585 8.693627 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721333 2.454063 2.454858 1.435499 32 H 6.805360 6.145117 8.074226 7.523532 8.389465 33 H 5.741817 4.807164 6.813692 6.044170 6.944324 34 H 7.004581 6.341997 8.210333 7.651000 8.496095 35 H 6.207016 4.750840 7.156720 5.931080 7.039558 36 H 7.668321 6.413724 8.735337 7.651592 8.729671 37 H 6.494867 5.649262 7.607962 6.895876 7.784546 38 H 6.938021 5.164416 7.776946 6.238566 7.474548 39 H 8.777675 6.964121 9.657501 8.036327 9.329500 40 H 11.147369 10.200581 12.376788 11.527577 12.552416 41 H 11.190836 9.444726 12.118776 10.519524 11.815016 42 H 9.254190 8.431816 10.364955 9.635404 10.539109 43 H 2.931790 4.299650 4.260697 5.300799 5.285379 44 H 9.803751 8.154228 10.512488 8.987189 10.140401 45 H 1.084403 3.401711 2.132161 3.872102 3.385411 46 H 3.391585 1.083546 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796137 0.000000 33 H 8.257954 3.317146 0.000000 34 H 9.859992 2.596383 1.778835 0.000000 35 H 8.288780 3.058564 4.272308 4.725598 0.000000 36 H 10.016805 2.494693 4.740903 4.534349 1.776170 37 H 9.103390 2.476313 4.895687 4.856773 1.774556 38 H 8.640490 4.034843 2.565179 3.477638 3.474091 39 H 10.479679 4.295675 4.508388 4.620582 3.509663 40 H 13.911389 4.513900 6.141297 4.680261 6.475768 41 H 12.960218 5.787049 6.573646 6.163906 5.544888 42 H 11.818391 4.753952 3.635549 2.542191 6.738434 43 H 6.625771 5.158465 4.667425 5.278352 5.935437 44 H 11.123815 6.907347 4.773287 5.187207 7.119074 45 H 4.584176 6.831640 6.000022 7.059164 6.641350 46 H 4.599204 5.581933 4.261241 5.806923 3.945369 47 H 2.674588 8.949808 7.729693 9.069252 8.158071 48 H 2.675619 8.054447 6.494204 8.154369 6.174895 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811599 0.000000 39 H 3.131727 4.675447 2.403585 0.000000 40 H 4.990387 6.194769 6.024039 4.948079 0.000000 41 H 4.508948 6.276570 4.742859 2.495742 4.297128 42 H 6.247690 7.042024 4.524317 5.262441 4.303704 43 H 6.831714 5.626794 6.640839 8.315158 9.350499 44 H 7.181753 8.308142 3.714364 4.576918 6.810698 45 H 7.951051 6.659919 7.492035 9.290207 11.199499 46 H 5.617799 5.089947 4.205404 5.936277 9.431988 47 H 9.705073 8.495873 8.823646 10.718778 13.287660 48 H 7.919526 7.341506 6.292886 8.001151 11.855580 41 42 43 44 45 41 H 0.000000 42 H 6.050897 0.000000 43 H 10.459948 7.592896 0.000000 44 H 5.556132 4.165025 9.356868 0.000000 45 H 11.634944 9.348996 2.297715 10.327042 0.000000 46 H 8.420639 7.812152 4.764519 7.317707 4.293871 47 H 13.172270 11.218666 4.718783 11.484587 2.456185 48 H 10.454752 9.996708 6.316783 8.893194 4.956146 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833319 0.0628121 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623952976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202511961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000002598 -0.000001839 2 9 0.000000180 -0.000001828 -0.000000250 3 9 -0.000000626 0.000001429 -0.000000048 4 8 -0.000000270 0.000001338 0.000000367 5 7 -0.000000646 -0.000000489 0.000002286 6 7 -0.000000183 -0.000000547 -0.000000919 7 7 0.000000062 0.000000218 0.000002852 8 7 0.000000244 -0.000000811 0.000004113 9 7 -0.000000580 0.000001518 0.000000022 10 6 -0.000000020 0.000000087 0.000000338 11 6 0.000000169 -0.000000335 -0.000001473 12 6 0.000000339 -0.000001136 0.000000780 13 6 -0.000000224 0.000000450 0.000000171 14 6 -0.000000236 0.000001014 -0.000002369 15 6 0.000000184 -0.000000778 -0.000001534 16 6 0.000000599 -0.000000387 -0.000000281 17 6 -0.000000211 0.000001929 0.000000314 18 6 0.000000348 -0.000000878 -0.000001077 19 6 -0.000000657 -0.000000184 -0.000000633 20 6 -0.000000364 0.000002085 0.000000256 21 6 0.000000574 -0.000001357 0.000003272 22 6 0.000000435 -0.000002563 -0.000001660 23 6 0.000000543 0.000001116 0.000000593 24 6 0.000000117 -0.000000719 -0.000001107 25 6 0.000000127 0.000000382 0.000004549 26 6 0.000000045 -0.000001170 -0.000001570 27 6 -0.000000157 0.000000731 -0.000000349 28 6 -0.000000133 -0.000000783 -0.000001284 29 6 -0.000000130 0.000001277 -0.000000051 30 6 -0.000000181 0.000000526 -0.000000448 31 6 0.000000497 0.000001357 -0.000000522 32 1 0.000000253 -0.000001314 -0.000001666 33 1 0.000000188 -0.000001049 0.000001301 34 1 0.000000164 -0.000001954 0.000000731 35 1 -0.000000274 0.000001642 -0.000002061 36 1 -0.000000253 0.000001313 -0.000002448 37 1 -0.000000055 0.000000510 -0.000003520 38 1 -0.000000031 0.000001487 0.000001451 39 1 -0.000000362 0.000002559 0.000000505 40 1 0.000000281 -0.000000998 -0.000000280 41 1 -0.000000427 0.000003188 0.000000559 42 1 0.000000129 -0.000002179 0.000002782 43 1 0.000000472 -0.000003339 -0.000001715 44 1 -0.000000199 0.000001217 0.000004985 45 1 0.000000317 -0.000002394 -0.000001719 46 1 -0.000000187 0.000001369 -0.000000261 47 1 0.000000212 -0.000001348 -0.000001337 48 1 -0.000000315 0.000002399 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000122 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 7.19D-11 DEPred=-5.29D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00179 0.00313 0.00334 0.00458 0.00569 Eigenvalues --- 0.00743 0.00984 0.01190 0.01350 0.01503 Eigenvalues --- 0.01673 0.01817 0.01885 0.02088 0.02100 Eigenvalues --- 0.02150 0.02156 0.02161 0.02192 0.02195 Eigenvalues --- 0.02209 0.02215 0.02218 0.02230 0.02247 Eigenvalues --- 0.02259 0.02276 0.02285 0.02301 0.02311 Eigenvalues --- 0.02472 0.02508 0.02544 0.02851 0.03886 Eigenvalues --- 0.04887 0.05036 0.05193 0.05532 0.05622 Eigenvalues --- 0.05688 0.05900 0.06276 0.06443 0.06906 Eigenvalues --- 0.07655 0.08282 0.08376 0.09330 0.12493 Eigenvalues --- 0.14578 0.14953 0.15784 0.15952 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16015 Eigenvalues --- 0.16034 0.16041 0.16202 0.16312 0.17126 Eigenvalues --- 0.17515 0.19259 0.19847 0.21945 0.22180 Eigenvalues --- 0.22739 0.23019 0.23378 0.23972 0.24063 Eigenvalues --- 0.24177 0.24698 0.24854 0.24896 0.25032 Eigenvalues --- 0.25217 0.25368 0.25890 0.26571 0.27309 Eigenvalues --- 0.27773 0.28774 0.29388 0.30592 0.31444 Eigenvalues --- 0.32459 0.32782 0.33020 0.34400 0.34510 Eigenvalues --- 0.34561 0.34662 0.34716 0.34866 0.35050 Eigenvalues --- 0.35488 0.35494 0.35530 0.35582 0.35646 Eigenvalues --- 0.35700 0.35739 0.35982 0.36073 0.36245 Eigenvalues --- 0.36269 0.40159 0.41549 0.41975 0.42674 Eigenvalues --- 0.42967 0.43330 0.44482 0.45651 0.46404 Eigenvalues --- 0.46793 0.46900 0.47381 0.47722 0.47771 Eigenvalues --- 0.48030 0.48838 0.49811 0.49983 0.52043 Eigenvalues --- 0.52717 0.53721 0.54813 0.56280 0.60934 Eigenvalues --- 0.64986 0.65276 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.03521825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58715 0.41285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94429 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12429 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -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 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.934745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710296 2.595251 2 9 0 -3.549846 -0.978300 1.772301 3 9 0 -6.993170 -0.952009 -1.392087 4 8 0 -0.814879 0.230149 -1.271318 5 7 0 -2.110137 2.017342 0.699291 6 7 0 1.553258 -1.056710 0.251083 7 7 0 -1.842849 2.724460 -0.423113 8 7 0 -3.649971 3.570777 0.627822 9 7 0 8.624566 1.003925 -1.667061 10 6 0 -1.512286 -0.225082 -0.138753 11 6 0 -0.879967 -1.585506 0.283918 12 6 0 -1.358452 0.815099 0.998592 13 6 0 -2.998291 -0.432511 -0.467533 14 6 0 -0.816984 -2.562757 -0.894371 15 6 0 0.486865 -1.414885 0.895930 16 6 0 -3.943202 -0.794344 0.490828 17 6 0 -3.470586 -0.256740 -1.768124 18 6 0 2.655290 -0.987975 1.077171 19 6 0 -5.286949 -0.974782 0.214067 20 6 0 -4.810320 -0.427825 -2.099031 21 6 0 -3.193823 2.528127 1.301945 22 6 0 2.412468 -1.306104 2.384751 23 6 0 -5.696806 -0.783863 -1.096180 24 6 0 3.949642 -0.574729 0.501313 25 6 0 -2.793087 3.643564 -0.419471 26 6 0 5.148108 -0.723019 1.210079 27 6 0 3.984014 -0.018889 -0.783204 28 6 0 6.352226 -0.316730 0.658022 29 6 0 5.183055 0.388866 -1.346224 30 6 0 6.372938 0.242722 -0.624819 31 6 0 7.618217 0.663531 -1.201757 32 1 0 -1.533991 -2.002962 1.054616 33 1 0 -0.303050 1.077069 1.095257 34 1 0 -1.721761 0.427208 1.949186 35 1 0 -0.154804 -2.176385 -1.669825 36 1 0 -1.811679 -2.712777 -1.320787 37 1 0 -0.436226 -3.529531 -0.556790 38 1 0 -1.005264 1.178611 -1.369845 39 1 0 -2.756039 0.015050 -2.535242 40 1 0 -5.984595 -1.252147 0.993798 41 1 0 -5.164877 -0.288984 -3.112989 42 1 0 -3.601898 2.117656 2.214168 43 1 0 3.096817 -1.312745 3.220015 44 1 0 -2.862606 4.390593 -1.196790 45 1 0 5.149705 -1.170712 2.197753 46 1 0 3.056738 0.090501 -1.332992 47 1 0 7.276190 -0.436163 1.212184 48 1 0 5.202037 0.821025 -2.340266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603170 4.266616 6.291531 0.000000 5 N 5.071028 3.492561 6.085632 2.958893 0.000000 6 N 2.560267 5.325591 8.703585 3.095445 4.803243 7 N 5.961648 4.630780 6.401652 2.828031 1.353237 8 N 7.154680 4.691904 5.976003 4.775382 2.188460 9 N 9.349837 12.805262 15.742140 9.479371 11.039044 10 C 3.851517 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116446 6.370366 2.391567 3.829669 12 C 3.661379 2.935492 6.370876 2.406269 1.449137 13 C 5.012186 2.370434 4.133248 2.419189 2.855183 14 C 3.922279 4.134026 6.402148 2.818230 5.018895 15 C 1.745966 4.153753 7.835828 3.016228 4.308510 16 C 5.231396 1.353050 3.587831 3.733784 3.362910 17 C 6.247526 3.614075 3.610181 2.745297 3.620829 18 C 2.535069 6.243957 9.959483 4.363633 5.646592 19 C 6.538400 2.333588 2.343382 4.863911 4.390943 20 C 7.394971 4.108410 2.353587 4.132988 4.593521 21 C 5.937393 3.555702 5.814137 4.190676 1.341071 22 C 1.716224 6.002644 10.141790 5.112991 5.860036 23 C 7.493170 3.588235 1.340296 4.989199 4.892306 24 C 3.982661 7.617125 11.111815 5.146912 6.593856 25 C 7.096587 5.170897 6.301267 4.036131 2.088695 26 C 4.708262 8.719843 12.419111 6.528634 7.775127 27 C 4.968190 8.013121 11.033586 4.830077 6.594141 28 C 6.082094 9.986507 13.516882 7.442366 8.778449 29 C 6.286820 9.373255 12.249919 6.000501 7.747691 30 C 6.761086 10.280988 13.441314 7.216843 8.767274 31 C 8.192491 11.673315 14.701661 8.444511 10.004382 32 H 2.777007 2.372483 6.074001 3.303616 4.076891 33 H 3.338399 3.901873 7.420360 2.565136 2.075202 34 H 3.336888 2.312711 6.391720 3.351554 2.059514 35 H 4.386463 4.980959 6.952660 2.527036 5.198401 36 H 4.789867 3.949282 5.472955 3.107551 5.152069 37 H 3.830249 4.650599 7.094706 3.845662 5.928533 38 H 5.213095 4.582603 6.355711 0.972386 2.491091 39 H 6.453389 4.491303 4.493917 2.326343 3.858570 40 H 6.945156 2.570810 2.607633 5.835573 5.078160 41 H 8.347628 5.191295 2.596876 4.752235 5.402226 42 H 5.814283 3.127763 5.824830 4.845489 2.128442 43 H 2.453390 6.810717 11.099976 6.152557 6.675021 44 H 8.044138 6.173558 6.755968 4.637675 3.129481 45 H 4.442691 8.712073 12.664288 7.040818 8.069348 46 H 4.894775 7.377814 10.104008 3.874626 5.877030 47 H 6.784171 10.854063 14.514233 8.489826 9.715239 48 H 7.107579 9.835967 12.359845 6.139630 8.008618 6 7 8 9 10 6 N 0.000000 7 N 5.126922 0.000000 8 N 6.973461 2.255307 0.000000 9 N 7.611103 10.680563 12.748313 0.000000 10 C 3.200178 2.981599 4.423333 10.324822 0.000000 11 C 2.490238 4.472453 5.863313 10.042292 1.558599 12 C 3.541256 2.429310 3.603095 10.334506 1.548933 13 C 4.650014 3.362066 4.201286 11.772554 1.536012 14 C 3.032869 5.406399 6.925542 10.122310 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507938 4.198661 4.377104 12.877851 2.574836 17 C 5.473221 3.653236 4.519139 12.161093 2.547703 18 C 1.378992 6.022148 7.793615 6.865183 4.407852 19 C 6.840797 5.094332 4.849020 14.176889 3.864532 20 C 6.812757 4.642358 4.977043 13.517865 3.841982 21 C 6.040707 2.199888 1.322737 12.280575 3.533177 22 C 2.313651 6.499021 7.976461 7.768113 4.789611 23 C 7.379227 5.254935 5.111224 14.443816 4.328870 24 C 2.457148 6.729945 8.657675 5.389705 5.510407 25 C 6.436841 1.322013 1.355127 11.785032 4.084810 26 C 3.735501 7.964038 9.807237 4.831774 6.813819 27 C 2.838203 6.450423 8.553036 4.833434 5.537792 28 C 4.872706 8.807777 10.731149 3.509085 7.905301 29 C 4.220960 7.461264 9.593944 3.510731 6.830996 30 C 5.068041 8.584804 10.635025 2.595290 7.914029 31 C 6.469444 9.714190 11.780132 1.159790 9.235026 32 H 3.327487 4.962620 5.977131 10.938244 2.141369 33 H 2.951529 2.718515 4.199875 9.345485 2.163476 34 H 3.976345 3.304518 3.917400 10.975261 2.197464 35 H 2.803754 5.331235 7.108111 9.337651 2.827459 36 H 4.066465 5.510929 6.830772 11.083727 2.770464 37 H 3.274988 6.411619 7.883263 10.192295 3.500292 38 H 3.764319 1.996872 4.087494 9.635999 1.934687 39 H 5.242358 3.554702 4.842239 11.456430 2.710672 40 H 7.576876 5.913975 5.370754 15.019907 4.726423 41 H 7.552464 5.229928 5.584475 13.925195 4.710794 42 H 6.364427 3.227649 2.151829 12.875976 3.923153 43 H 3.355993 7.346544 8.722810 7.733465 5.805873 44 H 7.160258 2.101066 2.149709 11.985232 4.924150 45 H 4.091082 8.422418 10.118335 5.633871 7.122893 46 H 2.466949 5.636628 7.806219 5.652137 4.733052 47 H 5.836158 9.788800 11.652383 3.490276 8.894206 48 H 4.853305 7.545128 9.732868 3.492902 7.143048 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849584 4.491622 17 C 3.561993 3.642069 1.394810 3.622535 4.909164 18 C 3.672102 4.400837 5.887072 4.292272 2.217468 19 C 4.449646 4.387738 2.448794 4.871435 5.830570 20 C 4.739868 4.801617 2.438290 4.685710 6.164759 21 C 4.828280 2.528849 3.454658 6.032435 5.409220 22 C 3.915571 4.543212 6.178592 4.770868 2.436467 23 C 5.074371 5.076029 2.792961 5.197870 6.527211 24 C 4.939033 5.509516 7.016598 5.349852 3.585025 25 C 5.612303 3.474089 4.081520 6.530615 6.170597 26 C 6.159492 6.689234 8.322414 6.587539 4.722769 27 C 5.220282 5.693178 7.001665 5.434446 4.122904 28 C 7.352167 7.800742 9.418728 7.671515 5.972018 29 C 6.581469 6.962122 8.269291 6.701994 5.507719 30 C 7.534776 7.920699 9.396840 7.722587 6.301285 31 C 8.915410 9.243652 10.698160 9.036374 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179843 2.621742 34 H 2.744586 1.089074 2.865165 4.224254 3.062790 35 H 2.166128 4.185474 3.545704 1.090457 2.752220 36 H 2.171153 4.246274 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422060 2.716990 3.776157 3.753186 39 H 3.745542 3.883466 2.129417 3.619044 4.932958 40 H 5.164522 5.067023 3.424223 5.655712 6.474245 41 H 5.619644 5.710777 3.422446 5.384838 7.020062 42 H 4.984795 2.864843 3.749561 6.270967 5.561886 43 H 4.950745 5.414043 7.177964 5.814512 3.496235 44 H 6.468161 4.457167 4.879811 7.254316 7.021538 45 H 6.339697 6.909236 8.604564 6.862973 4.847313 46 H 4.573952 5.045318 6.138887 4.715707 3.720017 47 H 8.288882 8.727446 10.410879 8.628989 6.866793 48 H 7.047588 7.361252 8.504343 7.054730 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501185 4.154203 6.828295 4.223154 4.787207 22 C 6.651570 7.277215 1.367456 8.006414 8.546599 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895905 7.766031 1.475714 9.249711 9.138944 25 C 4.674017 4.182133 7.305880 5.286760 4.844208 26 C 9.119995 9.130662 2.510380 10.485505 10.497983 27 C 8.066302 7.523144 2.483068 9.373315 8.901626 28 C 10.307856 10.118172 3.780687 11.666212 11.498527 29 C 9.384205 8.687940 3.762729 10.673098 10.054912 30 C 10.427987 9.922276 4.269929 11.753255 11.299920 31 C 11.775256 11.141329 5.705404 13.085562 12.508585 32 H 2.753709 3.842857 4.310543 3.981001 4.812575 33 H 4.137418 4.473397 3.607840 5.461304 5.725703 34 H 2.924687 4.164680 4.682064 4.205565 5.163171 35 H 4.574977 3.832637 4.105475 5.597482 4.991544 36 H 3.392008 2.997366 5.355273 4.177787 3.849483 37 H 4.569204 4.624482 4.322823 5.536287 5.579587 38 H 3.998266 2.880394 4.907304 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400902 4.638280 7.077435 4.050059 5.152033 43 H 7.568294 8.314292 2.211833 8.912770 9.570693 44 H 5.558715 4.721627 8.034118 6.054354 5.274920 45 H 9.259384 9.532730 2.740658 10.625307 10.872734 46 H 7.287553 6.551021 2.670796 8.552504 7.921243 47 H 11.248262 11.153816 4.655689 12.614230 12.531877 48 H 9.708754 8.758042 4.630041 10.943873 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829292 2.538730 9.780065 0.000000 25 C 2.089990 7.711075 5.337755 8.006636 0.000000 26 C 8.953558 3.033738 11.087592 1.400236 9.207880 27 C 7.896612 3.763325 9.716039 1.400044 7.712001 28 C 9.981728 4.413858 12.185016 2.421473 10.024054 29 C 9.042197 4.946640 10.945739 2.421408 8.664339 30 C 10.022895 5.209769 12.122491 2.794417 9.778748 31 C 11.253687 6.621354 13.393878 4.229916 10.857616 32 H 4.831872 4.222489 4.841607 5.693525 5.970051 33 H 3.241120 3.836189 6.112125 4.600717 3.883501 34 H 2.645704 4.503992 5.151886 5.938436 4.135604 35 H 6.340306 4.877280 5.742994 4.911783 6.511200 36 H 6.021306 5.792509 4.343429 6.409689 6.494505 37 H 6.910460 4.659543 5.958468 5.393168 7.551618 38 H 3.708025 5.652583 5.092815 5.579115 3.189908 39 H 4.607734 7.257082 3.370056 7.384758 4.200473 40 H 4.708910 8.511658 2.161045 9.969478 6.012573 41 H 5.595785 9.416785 2.143682 9.809142 5.324036 42 H 1.080353 6.922703 4.875024 8.198082 3.149385 43 H 7.616000 1.079835 9.810050 2.943351 8.514800 44 H 3.134033 8.550216 5.900661 8.599109 1.080329 45 H 9.170515 2.746956 11.342242 2.161772 9.649614 46 H 7.207942 4.023332 8.800292 2.145806 6.905015 47 H 10.881923 5.078139 13.181353 3.404477 10.986210 48 H 9.309692 5.884910 11.086397 3.404585 8.693572 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805356 6.145121 8.074223 7.523535 8.389465 33 H 5.741831 4.807147 6.813703 6.044154 6.944322 34 H 7.004599 6.341989 8.210348 7.650992 8.496099 35 H 6.207011 4.750863 7.156719 5.931102 7.039568 36 H 7.668315 6.413742 8.735334 7.651611 8.729679 37 H 6.494852 5.649282 7.607951 6.895894 7.784550 38 H 6.938025 5.164402 7.776949 6.238553 7.474544 39 H 8.777682 6.964129 9.657509 8.036337 9.329510 40 H 11.147368 10.200579 12.376788 11.527577 12.552416 41 H 11.190842 9.444737 12.118785 10.519536 11.815027 42 H 9.254200 8.431792 10.364960 9.635377 10.539097 43 H 2.931793 4.299644 4.260697 5.300793 5.285375 44 H 9.803753 8.154188 10.512484 8.987146 10.140377 45 H 1.084404 3.401711 2.132162 3.872102 3.385411 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257952 3.317147 0.000000 34 H 9.859995 2.596389 1.778836 0.000000 35 H 8.288792 3.058564 4.272308 4.725599 0.000000 36 H 10.016815 2.494692 4.740904 4.534348 1.776170 37 H 9.103395 2.476314 4.895688 4.856778 1.774556 38 H 8.640485 4.034845 2.565179 3.477634 3.474085 39 H 10.479690 4.295679 4.508388 4.620573 3.509666 40 H 13.911390 4.513900 6.141294 4.680251 6.475767 41 H 12.960231 5.787053 6.573644 6.163894 5.544893 42 H 11.818376 4.753976 3.635543 2.542192 6.738445 43 H 6.625768 5.158463 4.667430 5.278366 5.935440 44 H 11.123788 6.907358 4.773284 5.187207 7.119069 45 H 4.584177 6.831632 6.000046 7.059191 6.641337 46 H 4.599204 5.581940 4.261207 5.806903 3.945406 47 H 2.674589 8.949803 7.729710 9.069273 8.158064 48 H 2.675618 8.054453 6.494179 8.154353 6.174925 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811597 0.000000 39 H 3.131734 4.675453 2.403588 0.000000 40 H 4.990387 6.194772 6.024045 4.948079 0.000000 41 H 4.508957 6.276579 4.742865 2.495742 4.297129 42 H 6.247709 7.042045 4.524319 5.262445 4.303733 43 H 6.831713 5.626792 6.640839 8.315164 9.350495 44 H 7.181760 8.308145 3.714363 4.576918 6.810727 45 H 7.951035 6.659891 7.492044 9.290213 11.199499 46 H 5.617829 5.089982 4.205378 5.936285 9.431986 47 H 9.705064 8.495854 8.823653 10.718787 13.287661 48 H 7.919552 7.341535 6.292867 8.001161 11.855579 41 42 43 44 45 41 H 0.000000 42 H 6.050902 0.000000 43 H 10.459953 7.592902 0.000000 44 H 5.556141 4.165025 9.356866 0.000000 45 H 11.634948 9.349020 2.297725 10.327059 0.000000 46 H 8.420650 7.812114 4.764512 7.317648 4.293871 47 H 13.172278 11.218678 4.718785 11.484594 2.456185 48 H 10.454765 9.996669 6.316776 8.893133 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628121 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616292839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194852481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000401 -0.000002638 -0.000001746 2 9 0.000000223 -0.000001794 -0.000000450 3 9 -0.000000249 0.000001435 0.000000083 4 8 -0.000000118 0.000001294 0.000000448 5 7 0.000000033 -0.000000692 0.000002527 6 7 0.000000094 -0.000000256 -0.000001279 7 7 0.000000047 0.000000438 0.000003143 8 7 0.000000035 -0.000000739 0.000004275 9 7 -0.000000176 0.000001632 -0.000000102 10 6 -0.000000130 0.000000132 0.000000083 11 6 -0.000000018 -0.000000322 -0.000001450 12 6 0.000000166 -0.000001048 0.000001118 13 6 -0.000000150 0.000000465 0.000000026 14 6 -0.000000155 0.000000904 -0.000002426 15 6 0.000000041 -0.000000985 -0.000001342 16 6 0.000000171 -0.000000476 -0.000000185 17 6 -0.000000166 0.000001797 0.000000423 18 6 0.000000192 -0.000001158 -0.000001168 19 6 0.000000058 -0.000000212 -0.000000094 20 6 -0.000000234 0.000002163 0.000000281 21 6 0.000000248 -0.000001337 0.000003088 22 6 0.000000300 -0.000002489 -0.000001596 23 6 -0.000000182 0.000001129 0.000000083 24 6 0.000000054 -0.000000564 -0.000001049 25 6 -0.000000018 0.000000446 0.000004180 26 6 0.000000183 -0.000001304 -0.000001340 27 6 -0.000000099 0.000000770 -0.000000512 28 6 0.000000085 -0.000000724 -0.000001148 29 6 -0.000000131 0.000001299 -0.000000199 30 6 0.000000003 0.000000612 -0.000000605 31 6 -0.000000322 0.000001094 -0.000000220 32 1 0.000000167 -0.000001102 -0.000001732 33 1 0.000000181 -0.000001143 0.000001238 34 1 0.000000279 -0.000001986 0.000000760 35 1 -0.000000242 0.000001672 -0.000002104 36 1 -0.000000178 0.000001340 -0.000002407 37 1 -0.000000091 0.000000542 -0.000003447 38 1 -0.000000188 0.000001363 0.000001425 39 1 -0.000000367 0.000002574 0.000000501 40 1 0.000000127 -0.000001001 -0.000000337 41 1 -0.000000449 0.000003181 0.000000504 42 1 0.000000328 -0.000002234 0.000002713 43 1 0.000000427 -0.000003329 -0.000001708 44 1 -0.000000139 0.000001223 0.000004960 45 1 0.000000302 -0.000002286 -0.000001817 46 1 -0.000000178 0.000001305 -0.000000248 47 1 0.000000160 -0.000001303 -0.000001348 48 1 -0.000000327 0.000002311 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000029 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 25 DE= -6.28D-11 DEPred=-3.93D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00309 0.00321 0.00465 0.00562 Eigenvalues --- 0.00754 0.00989 0.01224 0.01344 0.01506 Eigenvalues --- 0.01661 0.01814 0.01881 0.02088 0.02100 Eigenvalues --- 0.02151 0.02160 0.02161 0.02193 0.02195 Eigenvalues --- 0.02209 0.02215 0.02217 0.02230 0.02247 Eigenvalues --- 0.02259 0.02263 0.02278 0.02289 0.02310 Eigenvalues --- 0.02484 0.02513 0.02548 0.02852 0.03886 Eigenvalues --- 0.04881 0.05063 0.05208 0.05559 0.05622 Eigenvalues --- 0.05689 0.05896 0.06262 0.06467 0.06889 Eigenvalues --- 0.07633 0.08258 0.08360 0.09331 0.12489 Eigenvalues --- 0.14779 0.15114 0.15752 0.15940 0.15997 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16026 0.16043 0.16194 0.16324 0.17093 Eigenvalues --- 0.17523 0.19279 0.19991 0.21955 0.22197 Eigenvalues --- 0.22730 0.23061 0.23376 0.23987 0.24020 Eigenvalues --- 0.24164 0.24719 0.24855 0.24877 0.25032 Eigenvalues --- 0.25221 0.25408 0.25888 0.26533 0.27393 Eigenvalues --- 0.27761 0.28899 0.29375 0.30572 0.31542 Eigenvalues --- 0.32418 0.32798 0.33316 0.34281 0.34510 Eigenvalues --- 0.34565 0.34665 0.34704 0.34863 0.35063 Eigenvalues --- 0.35488 0.35497 0.35539 0.35585 0.35649 Eigenvalues --- 0.35708 0.35734 0.35971 0.36068 0.36204 Eigenvalues --- 0.36302 0.40083 0.41544 0.41978 0.42672 Eigenvalues --- 0.43055 0.43329 0.44491 0.45734 0.46470 Eigenvalues --- 0.46798 0.46892 0.47332 0.47725 0.47818 Eigenvalues --- 0.48016 0.49024 0.49792 0.49945 0.52000 Eigenvalues --- 0.52731 0.53705 0.54856 0.56272 0.60942 Eigenvalues --- 0.65078 0.65304 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.51452191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78722 0.21278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94533 0.00000 -0.00000 0.00000 -0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -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 0.000011 0.000004 NO Predicted change in Energy=-4.237139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710283 2.595255 2 9 0 -3.549848 -0.978302 1.772300 3 9 0 -6.993165 -0.952014 -1.392097 4 8 0 -0.814877 0.230159 -1.271310 5 7 0 -2.110146 2.017343 0.699299 6 7 0 1.553261 -1.056705 0.251085 7 7 0 -1.842855 2.724468 -0.423101 8 7 0 -3.649996 3.570763 0.627820 9 7 0 8.624574 1.003902 -1.667072 10 6 0 -1.512286 -0.225076 -0.138748 11 6 0 -0.879964 -1.585499 0.283921 12 6 0 -1.358457 0.815103 0.998600 13 6 0 -2.998289 -0.432508 -0.467532 14 6 0 -0.816980 -2.562749 -0.894369 15 6 0 0.486867 -1.414876 0.895932 16 6 0 -3.943202 -0.794345 0.490825 17 6 0 -3.470581 -0.256735 -1.768124 18 6 0 2.655293 -0.987969 1.077172 19 6 0 -5.286948 -0.974786 0.214061 20 6 0 -4.810315 -0.427823 -2.099035 21 6 0 -3.193844 2.528116 1.301944 22 6 0 2.412471 -1.306095 2.384753 23 6 0 -5.696803 -0.783865 -1.096186 24 6 0 3.949646 -0.574729 0.501312 25 6 0 -2.793102 3.643562 -0.419464 26 6 0 5.148112 -0.723019 1.210078 27 6 0 3.984019 -0.018895 -0.783207 28 6 0 6.352230 -0.316735 0.658019 29 6 0 5.183061 0.388855 -1.346230 30 6 0 6.372943 0.242710 -0.624825 31 6 0 7.618224 0.663514 -1.201766 32 1 0 -1.533988 -2.002957 1.054619 33 1 0 -0.303057 1.077077 1.095267 34 1 0 -1.721767 0.427209 1.949192 35 1 0 -0.154801 -2.176374 -1.669823 36 1 0 -1.811675 -2.712770 -1.320785 37 1 0 -0.436219 -3.529522 -0.556789 38 1 0 -1.005264 1.178621 -1.369836 39 1 0 -2.756033 0.015057 -2.535240 40 1 0 -5.984595 -1.252153 0.993790 41 1 0 -5.164869 -0.288981 -3.112993 42 1 0 -3.601923 2.117638 2.214162 43 1 0 3.096821 -1.312735 3.220017 44 1 0 -2.862621 4.390592 -1.196782 45 1 0 5.149708 -1.170708 2.197754 46 1 0 3.056743 0.090495 -1.332995 47 1 0 7.276195 -0.436168 1.212181 48 1 0 5.202044 0.821009 -2.340274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603166 4.266615 6.291531 0.000000 5 N 5.071025 3.492558 6.085630 2.958893 0.000000 6 N 2.560267 5.325595 8.703585 3.095445 4.803251 7 N 5.961643 4.630779 6.401653 2.828033 1.353237 8 N 7.154678 4.691893 5.975982 4.775377 2.188460 9 N 9.349837 12.805271 15.742140 9.479374 11.039066 10 C 3.851515 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116447 6.370366 2.391567 3.829668 12 C 3.661376 2.935492 6.370876 2.406269 1.449137 13 C 5.012187 2.370434 4.133248 2.419189 2.855182 14 C 3.922281 4.134025 6.402145 2.818231 5.018895 15 C 1.745966 4.153756 7.835828 3.016226 4.308512 16 C 5.231398 1.353049 3.587831 3.733784 3.362907 17 C 6.247525 3.614075 3.610181 2.745297 3.620828 18 C 2.535069 6.243963 9.959484 4.363632 5.646601 19 C 6.538403 2.333588 2.343382 4.863911 4.390940 20 C 7.394972 4.108410 2.353587 4.132988 4.593519 21 C 5.937392 3.555691 5.814121 4.190671 1.341071 22 C 1.716224 6.002650 10.141793 5.112989 5.860040 23 C 7.493172 3.588235 1.340296 4.989199 4.892304 24 C 3.982661 7.617131 11.111816 5.146913 6.593869 25 C 7.096584 5.170891 6.301258 4.036129 2.088695 26 C 4.708262 8.719849 12.419112 6.528635 7.775139 27 C 4.968190 8.013129 11.033586 4.830080 6.594160 28 C 6.082094 9.986514 13.516883 7.442367 8.778465 29 C 6.286820 9.373262 12.249919 6.000505 7.747712 30 C 6.761086 10.280996 13.441314 7.216846 8.767294 31 C 8.192491 11.673323 14.701661 8.444514 10.004404 32 H 2.777008 2.372484 6.074003 3.303616 4.076890 33 H 3.338395 3.901873 7.420360 2.565135 2.075202 34 H 3.336886 2.312711 6.391721 3.351554 2.059514 35 H 4.386465 4.980957 6.952655 2.527037 5.198402 36 H 4.789869 3.949278 5.472951 3.107553 5.152068 37 H 3.830252 4.650598 7.094704 3.845663 5.928533 38 H 5.213090 4.582602 6.355711 0.972386 2.491092 39 H 6.453387 4.491303 4.493917 2.326344 3.858570 40 H 6.945160 2.570810 2.607633 5.835573 5.078157 41 H 8.347628 5.191295 2.596876 4.752235 5.402225 42 H 5.814284 3.127746 5.824808 4.845484 2.128442 43 H 2.453389 6.810723 11.099979 6.152554 6.675024 44 H 8.044134 6.173553 6.755959 4.637673 3.129481 45 H 4.442691 8.712079 12.664290 7.040818 8.069357 46 H 4.894776 7.377821 10.104008 3.874630 5.877050 47 H 6.784171 10.854071 14.514234 8.489827 9.715254 48 H 7.107579 9.835975 12.359845 6.139635 8.008642 6 7 8 9 10 6 N 0.000000 7 N 5.126928 0.000000 8 N 6.973469 2.255307 0.000000 9 N 7.611103 10.680584 12.748347 0.000000 10 C 3.200180 2.981600 4.423327 10.324828 0.000000 11 C 2.490238 4.472454 5.863308 10.042291 1.558599 12 C 3.541263 2.429310 3.603094 10.334522 1.548934 13 C 4.650015 3.362067 4.201273 11.772557 1.536012 14 C 3.032866 5.406401 6.925533 10.122303 2.553259 15 C 1.296654 4.929668 6.483990 8.868018 2.546135 16 C 5.507940 4.198662 4.377089 12.877857 2.574836 17 C 5.473221 3.653238 4.519124 12.161093 2.547703 18 C 1.378992 6.022154 7.793627 6.865183 4.407854 19 C 6.840799 5.094332 4.849002 14.176893 3.864532 20 C 6.812756 4.642360 4.977024 13.517864 3.841982 21 C 6.040716 2.199888 1.322736 12.280606 3.533171 22 C 2.313651 6.499021 7.976470 7.768114 4.789612 23 C 7.379228 5.254936 5.111203 14.443817 4.328870 24 C 2.457148 6.729955 8.657693 5.389705 5.510411 25 C 6.436848 1.322013 1.355127 11.785061 4.084807 26 C 3.735501 7.964048 9.807257 4.831774 6.813822 27 C 2.838202 6.450440 8.553059 4.833434 5.537798 28 C 4.872705 8.807790 10.731173 3.509085 7.905305 29 C 4.220960 7.461283 9.593972 3.510731 6.831002 30 C 5.068041 8.584821 10.635054 2.595290 7.914034 31 C 6.469444 9.714209 11.780164 1.159791 9.235031 32 H 3.327486 4.962621 5.977124 10.938244 2.141369 33 H 2.951539 2.718513 4.199878 9.345504 2.163477 34 H 3.976352 3.304517 3.917401 10.975277 2.197465 35 H 2.803751 5.331237 7.108104 9.337643 2.827459 36 H 4.066463 5.510931 6.830760 11.083720 2.770464 37 H 3.274983 6.411621 7.883255 10.192283 3.500292 38 H 3.764321 1.996874 4.087490 9.636008 1.934687 39 H 5.242356 3.554705 4.842227 11.456428 2.710672 40 H 7.576878 5.913975 5.370736 15.019913 4.726423 41 H 7.552463 5.229930 5.584456 13.925192 4.710794 42 H 6.364436 3.227649 2.151829 12.876009 3.923146 43 H 3.355993 7.346544 8.722819 7.733466 5.805874 44 H 7.160264 2.101066 2.149709 11.985261 4.924148 45 H 4.091082 8.422423 10.118351 5.633871 7.122895 46 H 2.466949 5.636646 7.806242 5.652137 4.733058 47 H 5.836158 9.788812 11.652408 3.490276 8.894209 48 H 4.853304 7.545151 9.732899 3.492902 7.143055 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849581 4.491624 17 C 3.561993 3.642069 1.394810 3.622533 4.909164 18 C 3.672102 4.400845 5.887074 4.292270 2.217468 19 C 4.449646 4.387737 2.448794 4.871432 5.830572 20 C 4.739868 4.801617 2.438290 4.685707 6.164758 21 C 4.828275 2.528848 3.454646 6.032427 5.409221 22 C 3.915571 4.543215 6.178593 4.770867 2.436467 23 C 5.074371 5.076029 2.792961 5.197868 6.527211 24 C 4.939033 5.509527 7.016601 5.349848 3.585025 25 C 5.612301 3.474088 4.081514 6.530612 6.170597 26 C 6.159492 6.689244 8.322417 6.587536 4.722770 27 C 5.220282 5.693192 7.001668 5.434440 4.122905 28 C 7.352166 7.800754 9.418731 7.671510 5.972018 29 C 6.581469 6.962138 8.269295 6.701988 5.507719 30 C 7.534775 7.920713 9.396843 7.722581 6.301285 31 C 8.915409 9.243668 10.698164 9.036367 7.718568 32 H 1.093615 2.824078 2.632002 2.150818 2.110658 33 H 2.842608 1.091717 3.462003 4.179845 2.621745 34 H 2.744586 1.089074 2.865166 4.224254 3.062792 35 H 2.166128 4.185475 3.545702 1.090457 2.752220 36 H 2.171153 4.246274 2.708448 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726575 38 H 3.223503 2.422060 2.716991 3.776159 3.753184 39 H 3.745541 3.883467 2.129417 3.619043 4.932956 40 H 5.164522 5.067023 3.424223 5.655709 6.474247 41 H 5.619643 5.710777 3.422446 5.384836 7.020061 42 H 4.984788 2.864843 3.749547 6.270956 5.561887 43 H 4.950745 5.414046 7.177965 5.814511 3.496235 44 H 6.468159 4.457166 4.879806 7.254313 7.021538 45 H 6.339697 6.909243 8.604566 6.862971 4.847313 46 H 4.573952 5.045333 6.138891 4.715701 3.720017 47 H 8.288881 8.727457 10.410882 8.628985 6.866793 48 H 7.047588 7.361269 8.504347 7.054723 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627324 6.793875 0.000000 19 C 1.383767 2.782775 7.989012 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501171 4.154190 6.828307 4.223138 4.787192 22 C 6.651573 7.277214 1.367456 8.006417 8.546599 23 C 2.365128 2.384413 8.632650 1.386066 1.385038 24 C 7.895909 7.766030 1.475714 9.249714 9.138944 25 C 4.674010 4.182126 7.305889 5.286752 4.844200 26 C 9.119999 9.130661 2.510380 10.485509 10.497982 27 C 8.066307 7.523144 2.483068 9.373318 8.901625 28 C 10.307860 10.118172 3.780687 11.666216 11.498526 29 C 9.384210 8.687940 3.762729 10.673102 10.054911 30 C 10.427992 9.922276 4.269929 11.753258 11.299919 31 C 11.775261 11.141329 5.705404 13.085566 12.508585 32 H 2.753710 3.842859 4.310543 3.981003 4.812577 33 H 4.137418 4.473396 3.607849 5.461303 5.725702 34 H 2.924688 4.164681 4.682072 4.205565 5.163172 35 H 4.574974 3.832633 4.105473 5.597478 4.991540 36 H 3.392004 2.997364 5.355271 4.177782 3.849481 37 H 4.569203 4.624480 4.322819 5.536285 5.579585 38 H 3.998266 2.880395 4.907304 5.047644 4.194140 39 H 3.349862 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644328 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400883 4.638265 7.077449 4.050036 5.152014 43 H 7.568298 8.314292 2.211833 8.912775 9.570694 44 H 5.558709 4.721621 8.034125 6.054347 5.274912 45 H 9.259388 9.532729 2.740658 10.625310 10.872734 46 H 7.287558 6.551021 2.670796 8.552507 7.921242 47 H 11.248266 11.153816 4.655690 12.614234 12.531877 48 H 9.708759 8.758043 4.630041 10.943877 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794272 8.840248 0.000000 24 C 7.829310 2.538730 9.780067 0.000000 25 C 2.089990 7.711079 5.337746 8.006651 0.000000 26 C 8.953577 3.033738 11.087593 1.400236 9.207894 27 C 7.896634 3.763325 9.716040 1.400044 7.712021 28 C 9.981751 4.413858 12.185017 2.421473 10.024073 29 C 9.042223 4.946641 10.945740 2.421408 8.664363 30 C 10.022921 5.209770 12.122492 2.794417 9.778771 31 C 11.253716 6.621355 13.393879 4.229916 10.857642 32 H 4.831865 4.222489 4.841609 5.693524 5.970048 33 H 3.241123 3.836193 6.112125 4.600730 3.883501 34 H 2.645705 4.503996 5.151887 5.938447 4.135604 35 H 6.340300 4.877280 5.742989 4.911779 6.511197 36 H 6.021295 5.792509 4.343425 6.409686 6.494501 37 H 6.910453 4.659542 5.958466 5.393161 7.551615 38 H 3.708022 5.652580 5.092816 5.579118 3.189907 39 H 4.607724 7.257080 3.370056 7.384756 4.200467 40 H 4.708894 8.511663 2.161045 9.969482 6.012565 41 H 5.595771 9.416784 2.143682 9.809140 5.324028 42 H 1.080353 6.922715 4.875002 8.198102 3.149385 43 H 7.616010 1.079835 9.810052 2.943351 8.514805 44 H 3.134033 8.550219 5.900654 8.599123 1.080329 45 H 9.170531 2.746956 11.342244 2.161772 9.649625 46 H 7.207964 4.023332 8.800293 2.145806 6.905036 47 H 10.881946 5.078140 13.181355 3.404477 10.986228 48 H 9.309720 5.884910 11.086398 3.404585 8.693600 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805355 6.145120 8.074223 7.523535 8.389465 33 H 5.741843 4.807165 6.813717 6.044174 6.944340 34 H 7.004609 6.342003 8.210360 7.651008 8.496113 35 H 6.207008 4.750856 7.156714 5.931094 7.039562 36 H 7.668312 6.413737 8.735330 7.651605 8.729674 37 H 6.494846 5.649272 7.607944 6.895883 7.784540 38 H 6.938027 5.164409 7.776953 6.238562 7.474551 39 H 8.777680 6.964128 9.657508 8.036335 9.329508 40 H 11.147373 10.200583 12.376793 11.527581 12.552421 41 H 11.190840 9.444734 12.118782 10.519533 11.815024 42 H 9.254222 8.431815 10.364985 9.635404 10.539125 43 H 2.931793 4.299645 4.260697 5.300793 5.285376 44 H 9.803767 8.154208 10.512502 8.987171 10.140400 45 H 1.084404 3.401711 2.132162 3.872102 3.385411 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147901 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257971 3.317146 0.000000 34 H 9.860010 2.596388 1.778836 0.000000 35 H 8.288785 3.058564 4.272312 4.725600 0.000000 36 H 10.016808 2.494692 4.740905 4.534347 1.776170 37 H 9.103384 2.476314 4.895690 4.856778 1.774556 38 H 8.640493 4.034845 2.565178 3.477634 3.474086 39 H 10.479688 4.295680 4.508388 4.620574 3.509662 40 H 13.911395 4.513902 6.141294 4.680251 6.475764 41 H 12.960228 5.787055 6.573644 6.163895 5.544888 42 H 11.818406 4.753967 3.635548 2.542193 6.738437 43 H 6.625768 5.158463 4.667433 5.278370 5.935440 44 H 11.123815 6.907355 4.773284 5.187207 7.119067 45 H 4.584176 6.831632 6.000055 7.059199 6.641335 46 H 4.599204 5.581940 4.261227 5.806917 3.945398 47 H 2.674589 8.949803 7.729724 9.069284 8.158061 48 H 2.675618 8.054452 6.494201 8.154370 6.174916 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811597 0.000000 39 H 3.131734 4.675452 2.403589 0.000000 40 H 4.990383 6.194770 6.024046 4.948079 0.000000 41 H 4.508955 6.276577 4.742866 2.495742 4.297129 42 H 6.247694 7.042035 4.524315 5.262432 4.303711 43 H 6.831713 5.626791 6.640836 8.315162 9.350501 44 H 7.181757 8.308142 3.714362 4.576913 6.810720 45 H 7.951033 6.659887 7.492044 9.290211 11.199503 46 H 5.617824 5.089971 4.205387 5.936283 9.431990 47 H 9.705061 8.495847 8.823656 10.718785 13.287666 48 H 7.919545 7.341522 6.292877 8.001160 11.855584 41 42 43 44 45 41 H 0.000000 42 H 6.050884 0.000000 43 H 10.459953 7.592916 0.000000 44 H 5.556134 4.165025 9.356870 0.000000 45 H 11.634947 9.349039 2.297725 10.327069 0.000000 46 H 8.420648 7.812136 4.764513 7.317668 4.293871 47 H 13.172276 11.218704 4.718786 11.484612 2.456185 48 H 10.454762 9.996697 6.316776 8.893161 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833319 0.0628120 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616433088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194992413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000314 -0.000002724 -0.000001746 2 9 0.000000267 -0.000001815 -0.000000327 3 9 -0.000000177 0.000001449 0.000000095 4 8 -0.000000145 0.000001269 0.000000440 5 7 0.000000234 -0.000000716 0.000002235 6 7 -0.000000018 -0.000000355 -0.000001113 7 7 -0.000000153 0.000000406 0.000003189 8 7 0.000000189 -0.000000418 0.000004222 9 7 -0.000000275 0.000001614 -0.000000057 10 6 0.000000026 0.000000116 0.000000135 11 6 0.000000068 -0.000000278 -0.000001398 12 6 0.000000140 -0.000001036 0.000001099 13 6 0.000000016 0.000000473 0.000000149 14 6 -0.000000122 0.000000900 -0.000002399 15 6 0.000000170 -0.000000912 -0.000001497 16 6 0.000000006 -0.000000521 -0.000000172 17 6 -0.000000350 0.000001811 0.000000182 18 6 0.000000203 -0.000001124 -0.000001323 19 6 -0.000000098 -0.000000197 -0.000000307 20 6 -0.000000359 0.000002128 0.000000374 21 6 0.000000195 -0.000001352 0.000003125 22 6 0.000000344 -0.000002437 -0.000001630 23 6 -0.000000035 0.000001142 0.000000152 24 6 0.000000041 -0.000000577 -0.000001043 25 6 -0.000000041 0.000000263 0.000004224 26 6 0.000000118 -0.000001302 -0.000001419 27 6 -0.000000114 0.000000746 -0.000000417 28 6 0.000000075 -0.000000785 -0.000001066 29 6 -0.000000272 0.000001330 -0.000000240 30 6 -0.000000125 0.000000549 -0.000000487 31 6 0.000000023 0.000001204 -0.000000381 32 1 0.000000137 -0.000001112 -0.000001729 33 1 0.000000139 -0.000001150 0.000001231 34 1 0.000000273 -0.000002009 0.000000795 35 1 -0.000000243 0.000001675 -0.000002100 36 1 -0.000000219 0.000001326 -0.000002425 37 1 -0.000000094 0.000000552 -0.000003453 38 1 -0.000000198 0.000001410 0.000001432 39 1 -0.000000328 0.000002586 0.000000480 40 1 0.000000168 -0.000000991 -0.000000345 41 1 -0.000000412 0.000003184 0.000000541 42 1 0.000000290 -0.000002273 0.000002841 43 1 0.000000459 -0.000003313 -0.000001648 44 1 -0.000000142 0.000001213 0.000004995 45 1 0.000000314 -0.000002328 -0.000001809 46 1 -0.000000166 0.000001339 -0.000000234 47 1 0.000000186 -0.000001330 -0.000001370 48 1 -0.000000312 0.000002371 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 Search for a local minimum. Step number 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= 3.91D-11 DEPred=-4.24D-12 R=-9.23D+00 Trust test=-9.23D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00315 0.00366 0.00453 0.00581 Eigenvalues --- 0.00741 0.00991 0.01208 0.01342 0.01509 Eigenvalues --- 0.01663 0.01817 0.01881 0.02089 0.02100 Eigenvalues --- 0.02151 0.02159 0.02161 0.02193 0.02196 Eigenvalues --- 0.02209 0.02215 0.02218 0.02230 0.02247 Eigenvalues --- 0.02258 0.02265 0.02277 0.02288 0.02312 Eigenvalues --- 0.02476 0.02508 0.02550 0.02851 0.03884 Eigenvalues --- 0.04895 0.05078 0.05193 0.05549 0.05622 Eigenvalues --- 0.05689 0.05895 0.06285 0.06470 0.06892 Eigenvalues --- 0.07642 0.08260 0.08381 0.09331 0.12469 Eigenvalues --- 0.14764 0.15083 0.15728 0.15947 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16043 0.16189 0.16333 0.17103 Eigenvalues --- 0.17532 0.19299 0.19894 0.21958 0.22198 Eigenvalues --- 0.22750 0.23084 0.23370 0.24008 0.24037 Eigenvalues --- 0.24163 0.24714 0.24862 0.24885 0.25031 Eigenvalues --- 0.25216 0.25460 0.25889 0.26517 0.27414 Eigenvalues --- 0.27771 0.28888 0.29374 0.30588 0.31504 Eigenvalues --- 0.32477 0.32832 0.33211 0.34341 0.34510 Eigenvalues --- 0.34566 0.34668 0.34706 0.34867 0.35066 Eigenvalues --- 0.35488 0.35497 0.35546 0.35593 0.35651 Eigenvalues --- 0.35714 0.35741 0.35977 0.36065 0.36218 Eigenvalues --- 0.36294 0.40153 0.41611 0.41987 0.42665 Eigenvalues --- 0.43099 0.43327 0.44593 0.45735 0.46471 Eigenvalues --- 0.46795 0.46853 0.47328 0.47727 0.47807 Eigenvalues --- 0.48022 0.49088 0.49833 0.49942 0.52023 Eigenvalues --- 0.52731 0.53705 0.54856 0.56230 0.60973 Eigenvalues --- 0.65075 0.65214 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.55962775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57772891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 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0.00000 0.00000 0.00000 0.00969 D104 -3.11823 0.00000 0.00000 0.00001 0.00001 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12301 0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.631536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710304 2.595254 2 9 0 -3.549838 -0.978262 1.772316 3 9 0 -6.993176 -0.952013 -1.392057 4 8 0 -0.814880 0.230127 -1.271334 5 7 0 -2.110123 2.017347 0.699261 6 7 0 1.553256 -1.056713 0.251085 7 7 0 -1.842848 2.724447 -0.423159 8 7 0 -3.649960 3.570781 0.627783 9 7 0 8.624561 1.003966 -1.667030 10 6 0 -1.512284 -0.225087 -0.138760 11 6 0 -0.879969 -1.585510 0.283923 12 6 0 -1.358438 0.815107 0.998572 13 6 0 -2.998291 -0.432514 -0.467530 14 6 0 -0.816989 -2.562772 -0.894357 15 6 0 0.486863 -1.414888 0.895934 16 6 0 -3.943200 -0.794327 0.490842 17 6 0 -3.470590 -0.256765 -1.768122 18 6 0 2.655288 -0.987981 1.077172 19 6 0 -5.286948 -0.974763 0.214089 20 6 0 -4.810328 -0.427851 -2.099020 21 6 0 -3.193803 2.528143 1.301919 22 6 0 2.412469 -1.306114 2.384752 23 6 0 -5.696811 -0.783866 -1.096159 24 6 0 3.949639 -0.574729 0.501317 25 6 0 -2.793088 3.643549 -0.419520 26 6 0 5.148116 -0.723112 1.210046 27 6 0 3.983998 -0.018789 -0.783156 28 6 0 6.352233 -0.316812 0.657995 29 6 0 5.183039 0.388978 -1.346170 30 6 0 6.372933 0.242742 -0.624802 31 6 0 7.618212 0.663563 -1.201733 32 1 0 -1.533995 -2.002957 1.054625 33 1 0 -0.303035 1.077075 1.095224 34 1 0 -1.721740 0.427229 1.949174 35 1 0 -0.154805 -2.176410 -1.669813 36 1 0 -1.811683 -2.712790 -1.320774 37 1 0 -0.436236 -3.529544 -0.556766 38 1 0 -1.005272 1.178587 -1.369876 39 1 0 -2.756045 0.015007 -2.535248 40 1 0 -5.984593 -1.252111 0.993828 41 1 0 -5.164887 -0.289028 -3.112980 42 1 0 -3.601866 2.117687 2.214154 43 1 0 3.096821 -1.312752 3.220014 44 1 0 -2.862615 4.390565 -1.196852 45 1 0 5.149720 -1.170889 2.197682 46 1 0 3.056714 0.090670 -1.332915 47 1 0 7.276207 -0.436318 1.212126 48 1 0 5.202012 0.821216 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446273 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603181 4.266615 6.291531 0.000000 5 N 5.071043 3.492550 6.085632 2.958894 0.000000 6 N 2.560267 5.325586 8.703584 3.095446 4.803233 7 N 5.961669 4.630764 6.401640 2.828029 1.353237 8 N 7.154693 4.691883 5.975995 4.775383 2.188461 9 N 9.349833 12.805246 15.742146 9.479370 11.039008 10 C 3.851524 2.893287 5.669158 1.405815 2.467429 11 C 2.835542 3.116451 6.370363 2.391567 3.829669 12 C 3.661393 2.935487 6.370878 2.406268 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855182 14 C 3.922273 4.134040 6.402151 2.818227 5.018895 15 C 1.745966 4.153751 7.835824 3.016233 4.308510 16 C 5.231395 1.353049 3.587831 3.733785 3.362903 17 C 6.247526 3.614075 3.610180 2.745298 3.620834 18 C 2.535068 6.243950 9.959480 4.363638 5.646588 19 C 6.538396 2.333588 2.343382 4.863911 4.390938 20 C 7.394969 4.108410 2.353587 4.132989 4.593526 21 C 5.937403 3.555687 5.814140 4.190677 1.341071 22 C 1.716224 6.002639 10.141787 5.113001 5.860044 23 C 7.493166 3.588235 1.340295 4.989200 4.892306 24 C 3.982660 7.617115 11.111814 5.146915 6.593842 25 C 7.096605 5.170876 6.301251 4.036130 2.088695 26 C 4.708262 8.719843 12.419110 6.528647 7.775156 27 C 4.968186 8.013097 11.033586 4.830064 6.594068 28 C 6.082092 9.986503 13.516884 7.442377 8.778467 29 C 6.286815 9.373230 12.249921 6.000489 7.747618 30 C 6.761082 10.280973 13.441316 7.216843 8.767246 31 C 8.192486 11.673299 14.701665 8.444510 10.004350 32 H 2.777007 2.372489 6.073993 3.303615 4.076893 33 H 3.338422 3.901871 7.420361 2.565132 2.075202 34 H 3.336895 2.312709 6.391726 3.351554 2.059514 35 H 4.386457 4.980970 6.952670 2.527035 5.198402 36 H 4.789863 3.949301 5.472959 3.107543 5.152069 37 H 3.830238 4.650611 7.094705 3.845660 5.928533 38 H 5.213115 4.582596 6.355702 0.972386 2.491093 39 H 6.453391 4.491303 4.493917 2.326344 3.858579 40 H 6.945151 2.570811 2.607632 5.835573 5.078153 41 H 8.347625 5.191295 2.596876 4.752236 5.402234 42 H 5.814286 3.127751 5.824844 4.845492 2.128442 43 H 2.453391 6.810712 11.099972 6.152567 6.675030 44 H 8.044158 6.173535 6.755943 4.637673 3.129481 45 H 4.442691 8.712081 12.664283 7.040836 8.069414 46 H 4.894769 7.377778 10.104008 3.874594 5.876906 47 H 6.784171 10.854067 14.514234 8.489842 9.715281 48 H 7.107573 9.835934 12.359849 6.139609 8.008510 6 7 8 9 10 6 N 0.000000 7 N 5.126919 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611105 10.680539 12.748277 0.000000 10 C 3.200174 2.981595 4.423331 10.324815 0.000000 11 C 2.490238 4.472452 5.863311 10.042295 1.558599 12 C 3.541244 2.429310 3.603095 10.334475 1.548934 13 C 4.650012 3.362056 4.201280 11.772551 1.536012 14 C 3.032872 5.406394 6.925540 10.122327 2.553259 15 C 1.296654 4.929671 6.483988 8.868019 2.546136 16 C 5.507935 4.198647 4.377089 12.877844 2.574836 17 C 5.473221 3.653231 4.519142 12.161100 2.547703 18 C 1.378992 6.022154 7.793613 6.865182 4.407851 19 C 6.840795 5.094317 4.849005 14.176885 3.864532 20 C 6.812757 4.642351 4.977044 13.517875 3.841982 21 C 6.040696 2.199888 1.322736 12.280533 3.533177 22 C 2.313651 6.499039 7.976471 7.768107 4.789616 23 C 7.379226 5.254923 5.111216 14.443819 4.328870 24 C 2.457148 6.729943 8.657664 5.389704 5.510404 25 C 6.436838 1.322013 1.355127 11.785006 4.084805 26 C 3.735494 7.964082 9.807277 4.831774 6.813826 27 C 2.838213 6.450356 8.552957 4.833434 5.537773 28 C 4.872701 8.807810 10.731177 3.509084 7.905306 29 C 4.220968 7.461196 9.593864 3.510732 6.830978 30 C 5.068042 8.584788 10.634998 2.595290 7.914022 31 C 6.469445 9.714169 11.780099 1.159791 9.235018 32 H 3.327487 4.962619 5.977128 10.938247 2.141369 33 H 2.951514 2.718519 4.199878 9.345446 2.163475 34 H 3.976328 3.304518 3.917400 10.975222 2.197465 35 H 2.803755 5.331232 7.108112 9.337669 2.827460 36 H 4.066466 5.510919 6.830769 11.083743 2.770463 37 H 3.274995 6.411615 7.883260 10.192323 3.500292 38 H 3.764325 1.996871 4.087494 9.635998 1.934686 39 H 5.242358 3.554703 4.842249 11.456441 2.710672 40 H 7.576873 5.913959 5.370734 15.019901 4.726423 41 H 7.552464 5.229924 5.584482 13.925210 4.710795 42 H 6.364411 3.227649 2.151829 12.875926 3.923155 43 H 3.355993 7.346565 8.722821 7.733453 5.805878 44 H 7.160256 2.101065 2.149709 11.985213 4.924144 45 H 4.091067 8.422497 10.118418 5.633872 7.122907 46 H 2.466968 5.636501 7.806086 5.652138 4.733017 47 H 5.836151 9.788859 11.652442 3.490274 8.894216 48 H 4.853317 7.545018 9.732743 3.492903 7.143022 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849593 4.491620 17 C 3.561989 3.642072 1.394810 3.622531 4.909163 18 C 3.672101 4.400830 5.887071 4.292272 2.217468 19 C 4.449646 4.387737 2.448794 4.871443 5.830568 20 C 4.739864 4.801621 2.438290 4.685708 6.164757 21 C 4.828279 2.528848 3.454658 6.032436 5.409216 22 C 3.915571 4.543217 6.178593 4.770864 2.436467 23 C 5.074369 5.076031 2.792961 5.197874 6.527208 24 C 4.939033 5.509500 7.016596 5.349856 3.585025 25 C 5.612300 3.474088 4.081508 6.530610 6.170599 26 C 6.159484 6.689252 8.322419 6.587513 4.722764 27 C 5.220292 5.693116 7.001654 5.434491 4.122910 28 C 7.352161 7.800749 9.418731 7.671498 5.972014 29 C 6.581479 6.962063 8.269281 6.702037 5.507724 30 C 7.534777 7.920672 9.396837 7.722599 6.301285 31 C 8.915412 9.243622 10.698157 9.036389 7.718568 32 H 1.093615 2.824084 2.631997 2.150818 2.110658 33 H 2.842608 1.091717 3.462003 4.179841 2.621744 34 H 2.744587 1.089074 2.865169 4.224257 3.062783 35 H 2.166128 4.185473 3.545711 1.090457 2.752219 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223504 2.422063 2.716984 3.776153 3.753195 39 H 3.745536 3.883471 2.129417 3.619034 4.932957 40 H 5.164523 5.067023 3.424223 5.655723 6.474243 41 H 5.619638 5.710781 3.422446 5.384832 7.020059 42 H 4.984795 2.864842 3.749568 6.270971 5.561879 43 H 4.950746 5.414049 7.177965 5.814508 3.496235 44 H 6.468156 4.457166 4.879796 7.254308 7.021541 45 H 6.339680 6.909282 8.604571 6.862919 4.847300 46 H 4.573971 5.045216 6.138868 4.715788 3.720028 47 H 8.288873 8.727472 10.410887 8.628957 6.866787 48 H 7.047604 7.361168 8.504329 7.054796 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793877 0.000000 19 C 1.383766 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501178 4.154212 6.828287 4.223148 4.787216 22 C 6.651568 7.277217 1.367456 8.006410 8.546599 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895900 7.766032 1.475713 9.249706 9.138947 25 C 4.673998 4.182128 7.305885 5.286740 4.844200 26 C 9.119997 9.130666 2.510379 10.485505 10.497985 27 C 8.066288 7.523143 2.483068 9.373304 8.901629 28 C 10.307856 10.118177 3.780686 11.666212 11.498532 29 C 9.384191 8.687941 3.762728 10.673089 10.054917 30 C 10.427979 9.922280 4.269927 11.753250 11.299926 31 C 11.775249 11.141335 5.705403 13.085558 12.508593 32 H 2.753708 3.842849 4.310542 3.980997 4.812566 33 H 4.137417 4.473398 3.607833 5.461303 5.725704 34 H 2.924690 4.164686 4.682049 4.205568 5.163178 35 H 4.574988 3.832641 4.105473 5.597494 4.991550 36 H 3.392022 2.997357 5.355273 4.177799 3.849478 37 H 4.569211 4.624475 4.322825 5.536292 5.579581 38 H 3.998259 2.880387 4.907317 5.047635 4.194132 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083096 42 H 3.400903 4.638295 7.077420 4.050063 5.152050 43 H 7.568292 8.314295 2.211832 8.912766 9.570694 44 H 5.558693 4.721616 8.034127 6.054328 5.274905 45 H 9.259389 9.532732 2.740655 10.625307 10.872732 46 H 7.287530 6.551016 2.670796 8.552489 7.921245 47 H 11.248267 11.153823 4.655689 12.614233 12.531882 48 H 9.708735 8.758043 4.630041 10.943861 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794292 8.840244 0.000000 24 C 7.829274 2.538728 9.780064 0.000000 25 C 2.089990 7.711092 5.337739 8.006633 0.000000 26 C 8.953586 3.033741 11.087592 1.400236 9.207928 27 C 7.896533 3.763316 9.716037 1.400044 7.711929 28 C 9.981744 4.413859 12.185018 2.421472 10.024091 29 C 9.042117 4.946632 10.945739 2.421408 8.664266 30 C 10.022861 5.209764 12.122492 2.794415 9.778730 31 C 11.253648 6.621348 13.393880 4.229914 10.857593 32 H 4.831872 4.222489 4.841600 5.693525 5.970047 33 H 3.241120 3.836201 6.112126 4.600698 3.883504 34 H 2.645703 4.503987 5.151892 5.938413 4.135603 35 H 6.340309 4.877274 5.743003 4.911786 6.511197 36 H 6.021308 5.792506 4.343433 6.409692 6.494495 37 H 6.910460 4.659538 5.958468 5.393178 7.551613 38 H 3.708026 5.652603 5.092807 5.579124 3.189907 39 H 4.607747 7.257087 3.370056 7.384763 4.200476 40 H 4.708901 8.511653 2.161045 9.969472 6.012549 41 H 5.595798 9.416786 2.143682 9.809147 5.324032 42 H 1.080353 6.922698 4.875036 8.198057 3.149384 43 H 7.616004 1.079835 9.810047 2.943346 8.514820 44 H 3.134032 8.550237 5.900639 8.599112 1.080329 45 H 9.170584 2.746966 11.342240 2.161771 9.649703 46 H 7.207814 4.023320 8.800287 2.145806 6.904884 47 H 10.881966 5.078143 13.181356 3.404476 10.986277 48 H 9.309574 5.884899 11.086397 3.404585 8.693452 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389466 33 H 5.741855 4.807066 6.813713 6.044078 6.944289 34 H 7.004607 6.341925 8.210347 7.650930 8.496065 35 H 6.206982 4.750913 7.156698 5.931149 7.039581 36 H 7.668290 6.413782 8.735318 7.651650 8.729690 37 H 6.494819 5.649347 7.607930 6.895957 7.784571 38 H 6.938057 5.164375 7.776976 6.238528 7.474546 39 H 8.777688 6.964134 9.657517 8.036343 9.329518 40 H 11.147367 10.200567 12.376786 11.527565 12.552409 41 H 11.190845 9.444745 12.118791 10.519547 11.815037 42 H 9.254218 8.431710 10.364965 9.635294 10.539056 43 H 2.931801 4.299627 4.260698 5.300776 5.285365 44 H 9.803809 8.154120 10.512530 8.987076 10.140366 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257915 3.317154 0.000000 34 H 9.859958 2.596396 1.778836 0.000000 35 H 8.288807 3.058564 4.272302 4.725599 0.000000 36 H 10.016829 2.494693 4.740901 4.534354 1.776170 37 H 9.103420 2.476312 4.895687 4.856780 1.774556 38 H 8.640486 4.034845 2.565182 3.477637 3.474083 39 H 10.479699 4.295669 4.508389 4.620579 3.509663 40 H 13.911383 4.513899 6.141294 4.680254 6.475781 41 H 12.960244 5.787043 6.573646 6.163901 5.544896 42 H 11.818329 4.753978 3.635542 2.542191 6.738449 43 H 6.625756 5.158464 4.667444 5.278362 5.935434 44 H 11.123772 6.907351 4.773288 5.187206 7.119065 45 H 4.584178 6.831615 6.000108 7.059229 6.641278 46 H 4.599204 5.581956 4.261075 5.806807 3.945504 47 H 2.674588 8.949795 7.729743 9.069289 8.158028 48 H 2.675619 8.054466 6.494073 8.154269 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811595 0.000000 39 H 3.131716 4.675441 2.403584 0.000000 40 H 4.990405 6.194780 6.024037 4.948079 0.000000 41 H 4.508947 6.276569 4.742858 2.495742 4.297129 42 H 6.247718 7.042047 4.524321 5.262461 4.303733 43 H 6.831711 5.626786 6.640860 8.315169 9.350490 44 H 7.181745 8.308137 3.714360 4.576917 6.810698 45 H 7.950983 6.659816 7.492091 9.290215 11.199499 46 H 5.617902 5.090094 4.205313 5.936286 9.431968 47 H 9.705033 8.495811 8.823692 10.718796 13.287663 48 H 7.919615 7.341629 6.292819 8.001168 11.855564 41 42 43 44 45 41 H 0.000000 42 H 6.050923 0.000000 43 H 10.459954 7.592896 0.000000 44 H 5.556130 4.165024 9.356891 0.000000 45 H 11.634944 9.349078 2.297756 10.327156 0.000000 46 H 8.420660 7.811989 4.764490 7.317518 4.293870 47 H 13.172284 11.218710 4.718794 11.484672 2.456188 48 H 10.454781 9.996551 6.316754 8.893011 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833318 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623549713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202108989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000325 -0.000002745 -0.000001710 2 9 0.000000252 -0.000001822 -0.000000294 3 9 -0.000000387 0.000001441 0.000000021 4 8 -0.000000300 0.000001209 0.000000359 5 7 -0.000000128 -0.000000684 0.000002616 6 7 -0.000000179 -0.000000131 -0.000001042 7 7 -0.000000281 0.000000570 0.000003257 8 7 0.000000434 -0.000000708 0.000004194 9 7 -0.000000396 0.000001537 -0.000000038 10 6 0.000000056 0.000000155 0.000000080 11 6 0.000000085 -0.000000171 -0.000001351 12 6 0.000000290 -0.000001166 0.000001068 13 6 -0.000000149 0.000000361 0.000000213 14 6 -0.000000172 0.000000929 -0.000002356 15 6 0.000000249 -0.000000939 -0.000001656 16 6 0.000000350 -0.000000397 -0.000000369 17 6 -0.000000300 0.000001833 0.000000222 18 6 0.000000424 -0.000001256 -0.000001197 19 6 -0.000000347 -0.000000221 -0.000000411 20 6 -0.000000219 0.000002154 0.000000296 21 6 0.000000221 -0.000001588 0.000003217 22 6 0.000000262 -0.000002410 -0.000001660 23 6 0.000000115 0.000001092 0.000000408 24 6 -0.000000003 -0.000000583 -0.000001087 25 6 0.000000052 0.000000588 0.000003847 26 6 0.000000091 -0.000001261 -0.000001481 27 6 -0.000000128 0.000000713 -0.000000312 28 6 -0.000000001 -0.000000686 -0.000001232 29 6 -0.000000115 0.000001277 -0.000000172 30 6 -0.000000115 0.000000506 -0.000000486 31 6 0.000000135 0.000001295 -0.000000364 32 1 0.000000128 -0.000001097 -0.000001681 33 1 0.000000220 -0.000001126 0.000001273 34 1 0.000000228 -0.000002034 0.000000753 35 1 -0.000000257 0.000001672 -0.000002096 36 1 -0.000000234 0.000001322 -0.000002445 37 1 -0.000000076 0.000000502 -0.000003479 38 1 -0.000000075 0.000001420 0.000001468 39 1 -0.000000322 0.000002598 0.000000526 40 1 0.000000206 -0.000001003 -0.000000312 41 1 -0.000000436 0.000003197 0.000000535 42 1 0.000000273 -0.000002289 0.000002748 43 1 0.000000427 -0.000003333 -0.000001666 44 1 -0.000000176 0.000001278 0.000004975 45 1 0.000000321 -0.000002292 -0.000001753 46 1 -0.000000220 0.000001288 -0.000000289 47 1 0.000000182 -0.000001302 -0.000001337 48 1 -0.000000309 0.000002309 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001370 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 0.000000068 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 27 DE= -6.91D-11 DEPred=-3.63D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00314 0.00340 0.00463 0.00571 Eigenvalues --- 0.00749 0.00989 0.01223 0.01343 0.01506 Eigenvalues --- 0.01672 0.01816 0.01881 0.02087 0.02100 Eigenvalues --- 0.02152 0.02161 0.02161 0.02193 0.02196 Eigenvalues --- 0.02209 0.02215 0.02218 0.02230 0.02248 Eigenvalues --- 0.02258 0.02263 0.02277 0.02288 0.02313 Eigenvalues --- 0.02481 0.02512 0.02549 0.02853 0.03885 Eigenvalues --- 0.04893 0.05069 0.05205 0.05561 0.05622 Eigenvalues --- 0.05689 0.05909 0.06271 0.06477 0.06917 Eigenvalues --- 0.07637 0.08270 0.08395 0.09334 0.12478 Eigenvalues --- 0.14633 0.15084 0.15774 0.15936 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16018 0.16046 0.16173 0.16339 0.17080 Eigenvalues --- 0.17538 0.19301 0.19945 0.21943 0.22194 Eigenvalues --- 0.22727 0.23031 0.23382 0.23995 0.24045 Eigenvalues --- 0.24147 0.24745 0.24868 0.24884 0.25028 Eigenvalues --- 0.25220 0.25490 0.25889 0.26502 0.27469 Eigenvalues --- 0.27782 0.28906 0.29393 0.30473 0.31526 Eigenvalues --- 0.32452 0.32832 0.33237 0.34339 0.34510 Eigenvalues --- 0.34568 0.34671 0.34701 0.34867 0.35062 Eigenvalues --- 0.35489 0.35498 0.35545 0.35592 0.35653 Eigenvalues --- 0.35701 0.35745 0.35975 0.36063 0.36203 Eigenvalues --- 0.36305 0.40161 0.41634 0.41987 0.42661 Eigenvalues --- 0.43050 0.43344 0.44481 0.45736 0.46500 Eigenvalues --- 0.46796 0.46892 0.47336 0.47731 0.47815 Eigenvalues --- 0.48045 0.49178 0.49852 0.49902 0.51946 Eigenvalues --- 0.52715 0.53666 0.54863 0.56264 0.61029 Eigenvalues --- 0.64997 0.65274 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.49101740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56859 0.43141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94830 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 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D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000025 0.000004 NO Predicted change in Energy=-1.894561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710304 2.595253 2 9 0 -3.549842 -0.978282 1.772310 3 9 0 -6.993174 -0.952010 -1.392069 4 8 0 -0.814880 0.230134 -1.271327 5 7 0 -2.110127 2.017344 0.699272 6 7 0 1.553256 -1.056712 0.251085 7 7 0 -1.842842 2.724452 -0.423139 8 7 0 -3.649957 3.570784 0.627797 9 7 0 8.624560 1.003954 -1.667045 10 6 0 -1.512285 -0.225087 -0.138757 11 6 0 -0.879969 -1.585510 0.283921 12 6 0 -1.358445 0.815102 0.998580 13 6 0 -2.998291 -0.432514 -0.467531 14 6 0 -0.816988 -2.562768 -0.894362 15 6 0 0.486864 -1.414889 0.895932 16 6 0 -3.943201 -0.794336 0.490836 17 6 0 -3.470589 -0.256754 -1.768122 18 6 0 2.655288 -0.987979 1.077172 19 6 0 -5.286949 -0.974773 0.214080 20 6 0 -4.810325 -0.427838 -2.099024 21 6 0 -3.193809 2.528138 1.301927 22 6 0 2.412469 -1.306112 2.384752 23 6 0 -5.696810 -0.783864 -1.096167 24 6 0 3.949639 -0.574729 0.501316 25 6 0 -2.793078 3.643558 -0.419500 26 6 0 5.148111 -0.723070 1.210061 27 6 0 3.984003 -0.018833 -0.783177 28 6 0 6.352229 -0.316773 0.658007 29 6 0 5.183044 0.388931 -1.346193 30 6 0 6.372933 0.242736 -0.624810 31 6 0 7.618212 0.663554 -1.201744 32 1 0 -1.533993 -2.002961 1.054622 33 1 0 -0.303042 1.077069 1.095240 34 1 0 -1.721753 0.427218 1.949178 35 1 0 -0.154807 -2.176401 -1.669818 36 1 0 -1.811684 -2.712788 -1.320777 37 1 0 -0.436232 -3.529540 -0.556776 38 1 0 -1.005265 1.178595 -1.369861 39 1 0 -2.756043 0.015028 -2.535244 40 1 0 -5.984593 -1.252129 0.993815 41 1 0 -5.164884 -0.289005 -3.112982 42 1 0 -3.601881 2.117675 2.214156 43 1 0 3.096819 -1.312752 3.220014 44 1 0 -2.862598 4.390581 -1.196826 45 1 0 5.149713 -1.170810 2.197713 46 1 0 3.056723 0.090595 -1.332948 47 1 0 7.276198 -0.436246 1.212151 48 1 0 5.202020 0.821135 -2.340216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603177 4.266615 6.291531 0.000000 5 N 5.071038 3.492558 6.085632 2.958893 0.000000 6 N 2.560267 5.325587 8.703585 3.095444 4.803235 7 N 5.961660 4.630776 6.401649 2.828030 1.353237 8 N 7.154690 4.691901 5.976003 4.775382 2.188460 9 N 9.349835 12.805252 15.742142 9.479368 11.039018 10 C 3.851521 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116448 6.370365 2.391567 3.829669 12 C 3.661388 2.935490 6.370876 2.406269 1.449137 13 C 5.012188 2.370434 4.133248 2.419189 2.855183 14 C 3.922275 4.134032 6.402150 2.818228 5.018895 15 C 1.745966 4.153752 7.835826 3.016230 4.308510 16 C 5.231396 1.353050 3.587831 3.733784 3.362908 17 C 6.247527 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243953 9.959481 4.363635 5.646588 19 C 6.538398 2.333588 2.343382 4.863911 4.390942 20 C 7.394971 4.108410 2.353587 4.132988 4.593522 21 C 5.937402 3.555700 5.814139 4.190676 1.341071 22 C 1.716224 6.002641 10.141789 5.112997 5.860040 23 C 7.493169 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617118 11.111814 5.146912 6.593845 25 C 7.096599 5.170893 6.301265 4.036130 2.088695 26 C 4.708262 8.719842 12.419111 6.528640 7.775140 27 C 4.968188 8.013106 11.033585 4.830068 6.594096 28 C 6.082093 9.986504 13.516883 7.442371 8.778455 29 C 6.286817 9.373239 12.249919 6.000492 7.747645 30 C 6.761084 10.280979 13.441314 7.216841 8.767254 31 C 8.192489 11.673304 14.701662 8.444509 10.004359 32 H 2.777006 2.372485 6.073998 3.303616 4.076893 33 H 3.338412 3.901872 7.420360 2.565135 2.075202 34 H 3.336896 2.312709 6.391720 3.351554 2.059514 35 H 4.386460 4.980963 6.952665 2.527034 5.198400 36 H 4.789864 3.949290 5.472958 3.107547 5.152069 37 H 3.830241 4.650604 7.094707 3.845661 5.928533 38 H 5.213105 4.582601 6.355708 0.972386 2.491091 39 H 6.453391 4.491303 4.493917 2.326343 3.858572 40 H 6.945153 2.570810 2.607633 5.835573 5.078159 41 H 8.347627 5.191295 2.596876 4.752235 5.402228 42 H 5.814290 3.127761 5.824834 4.845490 2.128442 43 H 2.453391 6.810713 11.099974 6.152563 6.675026 44 H 8.044150 6.173553 6.755964 4.637674 3.129481 45 H 4.442691 8.712077 12.664286 7.040828 8.069383 46 H 4.894772 7.377792 10.104007 3.874606 5.876956 47 H 6.784171 10.854064 14.514233 8.489833 9.715259 48 H 7.107576 9.835947 12.359846 6.139616 8.008552 6 7 8 9 10 6 N 0.000000 7 N 5.126915 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611104 10.680540 12.748281 0.000000 10 C 3.200175 2.981597 4.423333 10.324816 0.000000 11 C 2.490238 4.472453 5.863314 10.042293 1.558599 12 C 3.541248 2.429310 3.603095 10.334486 1.548933 13 C 4.650012 3.362063 4.201286 11.772550 1.536012 14 C 3.032872 5.406397 6.925542 10.122321 2.553259 15 C 1.296654 4.929668 6.483989 8.868019 2.546135 16 C 5.507936 4.198658 4.377102 12.877845 2.574836 17 C 5.473221 3.653235 4.519142 12.161095 2.547703 18 C 1.378992 6.022147 7.793611 6.865182 4.407851 19 C 6.840796 5.094329 4.849019 14.176885 3.864532 20 C 6.812757 4.642357 4.977045 13.517869 3.841982 21 C 6.040699 2.199888 1.322737 12.280545 3.533177 22 C 2.313651 6.499028 7.976466 7.768110 4.789614 23 C 7.379226 5.254932 5.111224 14.443816 4.328870 24 C 2.457148 6.729937 8.657663 5.389705 5.510404 25 C 6.436835 1.322013 1.355127 11.785005 4.084809 26 C 3.735497 7.964056 9.807253 4.831774 6.813822 27 C 2.838208 6.450377 8.552984 4.833434 5.537780 28 C 4.872703 8.807787 10.731157 3.509085 7.905303 29 C 4.220964 7.461217 9.593890 3.510731 6.830984 30 C 5.068041 8.584786 10.635001 2.595290 7.914023 31 C 6.469445 9.714169 11.780103 1.159790 9.235020 32 H 3.327487 4.962621 5.977132 10.938246 2.141369 33 H 2.951518 2.718517 4.199876 9.345461 2.163476 34 H 3.976336 3.304518 3.917400 10.975239 2.197464 35 H 2.803757 5.331232 7.108111 9.337663 2.827459 36 H 4.066467 5.510926 6.830773 11.083738 2.770464 37 H 3.274993 6.411617 7.883263 10.192312 3.500292 38 H 3.764319 1.996871 4.087493 9.635992 1.934687 39 H 5.242358 3.554702 4.842243 11.456434 2.710672 40 H 7.576873 5.913971 5.370752 15.019902 4.726423 41 H 7.552465 5.229927 5.584479 13.925202 4.710794 42 H 6.364418 3.227649 2.151829 12.875944 3.923155 43 H 3.355993 7.346553 8.722815 7.733459 5.805876 44 H 7.160252 2.101066 2.149709 11.985205 4.924149 45 H 4.091074 8.422456 10.118377 5.633872 7.122900 46 H 2.466959 5.636549 7.806138 5.652137 4.733031 47 H 5.836154 9.788824 11.652408 3.490276 8.894210 48 H 4.853311 7.545057 9.732788 3.492902 7.143031 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849588 4.491621 17 C 3.561992 3.642069 1.394810 3.622535 4.909164 18 C 3.672101 4.400833 5.887071 4.292273 2.217468 19 C 4.449646 4.387737 2.448794 4.871439 5.830569 20 C 4.739867 4.801618 2.438290 4.685710 6.164758 21 C 4.828281 2.528849 3.454659 6.032436 5.409219 22 C 3.915571 4.543215 6.178593 4.770866 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509505 7.016596 5.349856 3.585025 25 C 5.612303 3.474089 4.081518 6.530613 6.170597 26 C 6.159487 6.689242 8.322416 6.587526 4.722766 27 C 5.220287 5.693141 7.001657 5.434473 4.122907 28 C 7.352164 7.800744 9.418729 7.671507 5.972016 29 C 6.581474 6.962087 8.269284 6.702019 5.507721 30 C 7.534776 7.920681 9.396837 7.722596 6.301285 31 C 8.915411 9.243633 10.698157 9.036384 7.718568 32 H 1.093615 2.824082 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744587 1.089074 2.865165 4.224256 3.062788 35 H 2.166128 4.185473 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776155 3.753189 39 H 3.745540 3.883467 2.129417 3.619041 4.932958 40 H 5.164522 5.067022 3.424223 5.655717 6.474244 41 H 5.619642 5.710778 3.422446 5.384837 7.020061 42 H 4.984796 2.864843 3.749564 6.270970 5.561884 43 H 4.950746 5.414047 7.177965 5.814510 3.496235 44 H 6.468160 4.457167 4.879808 7.254314 7.021539 45 H 6.339688 6.909261 8.604568 6.862945 4.847306 46 H 4.573962 5.045259 6.138875 4.715754 3.720022 47 H 8.288877 8.727459 10.410883 8.628972 6.866790 48 H 7.047596 7.361202 8.504333 7.054768 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501184 4.154206 6.828289 4.223154 4.787210 22 C 6.651568 7.277216 1.367456 8.006412 8.546599 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766031 1.475713 9.249708 9.138945 25 C 4.674014 4.182133 7.305878 5.286757 4.844208 26 C 9.119995 9.130664 2.510379 10.485505 10.497984 27 C 8.066293 7.523142 2.483068 9.373308 8.901627 28 C 10.307855 10.118174 3.780686 11.666211 11.498529 29 C 9.384196 8.687939 3.762729 10.673091 10.054914 30 C 10.427981 9.922277 4.269928 11.753251 11.299922 31 C 11.775251 11.141331 5.705404 13.085559 12.508588 32 H 2.753708 3.842854 4.310542 3.980999 4.812572 33 H 4.137417 4.473397 3.607834 5.461303 5.725703 34 H 2.924686 4.164681 4.682058 4.205564 5.163172 35 H 4.574981 3.832639 4.105476 5.597487 4.991547 36 H 3.392014 2.997364 5.355274 4.177793 3.849483 37 H 4.569208 4.624480 4.322825 5.536290 5.579586 38 H 3.998264 2.880392 4.907307 5.047641 4.194137 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400904 4.638285 7.077428 4.050061 5.152038 43 H 7.568292 8.314294 2.211832 8.912768 9.570694 44 H 5.558711 4.721626 8.034117 6.054350 5.274918 45 H 9.259387 9.532731 2.740657 10.625307 10.872733 46 H 7.287538 6.551017 2.670796 8.552494 7.921243 47 H 11.248263 11.153819 4.655689 12.614231 12.531879 48 H 9.708741 8.758041 4.630041 10.943865 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794291 8.840245 0.000000 24 C 7.829279 2.538729 9.780064 0.000000 25 C 2.089990 7.711082 5.337753 8.006627 0.000000 26 C 8.953571 3.033740 11.087592 1.400236 9.207899 27 C 7.896563 3.763320 9.716037 1.400044 7.711952 28 C 9.981733 4.413859 12.185016 2.421473 10.024065 29 C 9.042146 4.946636 10.945737 2.421408 8.664287 30 C 10.022870 5.209767 12.122490 2.794416 9.778727 31 C 11.253659 6.621352 13.393878 4.229915 10.857591 32 H 4.831874 4.222488 4.841604 5.693524 5.970051 33 H 3.241120 3.836195 6.112125 4.600704 3.883502 34 H 2.645704 4.503992 5.151886 5.938424 4.135604 35 H 6.340307 4.877278 5.742998 4.911788 6.511198 36 H 6.021308 5.792507 4.343432 6.409692 6.494503 37 H 6.910461 4.659540 5.958469 5.393175 7.551617 38 H 3.708024 5.652592 5.092813 5.579115 3.189907 39 H 4.607738 7.257085 3.370056 7.384760 4.200474 40 H 4.708909 8.511655 2.161045 9.969473 6.012568 41 H 5.595789 9.416786 2.143682 9.809145 5.324036 42 H 1.080353 6.922703 4.875028 8.198067 3.149385 43 H 7.616003 1.079835 9.810048 2.943348 8.514809 44 H 3.134032 8.550224 5.900658 8.599102 1.080329 45 H 9.170552 2.746962 11.342241 2.161771 9.649657 46 H 7.207866 4.023326 8.800288 2.145806 6.904933 47 H 10.881943 5.078142 13.181354 3.404477 10.986237 48 H 9.309620 5.884904 11.086395 3.404585 8.693493 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145125 8.074220 7.523540 8.389466 33 H 5.741842 4.807100 6.813706 6.044110 6.944301 34 H 7.004605 6.341953 8.210348 7.650957 8.496080 35 H 6.206998 4.750893 7.156710 5.931131 7.039578 36 H 7.668303 6.413766 8.735327 7.651635 8.729687 37 H 6.494835 5.649319 7.607941 6.895930 7.784563 38 H 6.938038 5.164381 7.776959 6.238533 7.474539 39 H 8.777685 6.964131 9.657513 8.036339 9.329513 40 H 11.147367 10.200571 12.376786 11.527568 12.552411 41 H 11.190844 9.444741 12.118787 10.519541 11.815032 42 H 9.254210 8.431744 10.364962 9.635327 10.539071 43 H 2.931798 4.299635 4.260698 5.300784 5.285370 44 H 9.803774 8.154139 10.512498 8.987094 10.140358 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257929 3.317149 0.000000 34 H 9.859975 2.596393 1.778836 0.000000 35 H 8.288803 3.058564 4.272305 4.725599 0.000000 36 H 10.016825 2.494692 4.740903 4.534350 1.776170 37 H 9.103411 2.476313 4.895687 4.856779 1.774556 38 H 8.640479 4.034845 2.565181 3.477635 3.474083 39 H 10.479694 4.295675 4.508389 4.620574 3.509665 40 H 13.911385 4.513899 6.141293 4.680250 6.475773 41 H 12.960237 5.787049 6.573645 6.163895 5.544895 42 H 11.818347 4.753980 3.635543 2.542192 6.738447 43 H 6.625762 5.158463 4.667437 5.278367 5.935438 44 H 11.123764 6.907357 4.773285 5.187206 7.119066 45 H 4.584177 6.831623 6.000079 7.059214 6.641307 46 H 4.599204 5.581948 4.261132 5.806849 3.945463 47 H 2.674588 8.949798 7.729726 9.069283 8.158047 48 H 2.675619 8.054460 6.494118 8.154305 6.174970 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131728 4.675449 2.403587 0.000000 40 H 4.990395 6.194776 6.024043 4.948079 0.000000 41 H 4.508955 6.276576 4.742863 2.495743 4.297129 42 H 6.247714 7.042048 4.524319 5.262449 4.303734 43 H 6.831712 5.626788 6.640848 8.315167 9.350492 44 H 7.181757 8.308143 3.714361 4.576919 6.810722 45 H 7.951008 6.659850 7.492066 9.290215 11.199499 46 H 5.617872 5.090045 4.205336 5.936284 9.431974 47 H 9.705048 8.495831 8.823669 10.718791 13.287661 48 H 7.919590 7.341588 6.292833 8.001163 11.855568 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459954 7.592902 0.000000 44 H 5.556141 4.165025 9.356876 0.000000 45 H 11.634947 9.349054 2.297743 10.327105 0.000000 46 H 8.420655 7.812042 4.764500 7.317565 4.293871 47 H 13.172281 11.218695 4.718791 11.484625 2.456187 48 H 10.454773 9.996599 6.316764 8.893051 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619925349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198484889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000342 -0.000002662 -0.000001790 2 9 0.000000212 -0.000001809 -0.000000462 3 9 -0.000000241 0.000001433 0.000000080 4 8 -0.000000159 0.000001275 0.000000417 5 7 0.000000041 -0.000000732 0.000002624 6 7 0.000000150 -0.000000255 -0.000001210 7 7 0.000000017 0.000000308 0.000003105 8 7 0.000000167 -0.000000759 0.000004234 9 7 -0.000000279 0.000001604 -0.000000044 10 6 -0.000000073 0.000000083 0.000000065 11 6 0.000000034 -0.000000310 -0.000001390 12 6 0.000000149 -0.000000969 0.000001108 13 6 -0.000000170 0.000000455 0.000000043 14 6 -0.000000158 0.000000869 -0.000002394 15 6 0.000000015 -0.000000987 -0.000001341 16 6 0.000000163 -0.000000478 -0.000000183 17 6 -0.000000196 0.000001790 0.000000385 18 6 0.000000207 -0.000001134 -0.000001196 19 6 0.000000090 -0.000000211 -0.000000063 20 6 -0.000000222 0.000002171 0.000000281 21 6 0.000000265 -0.000001325 0.000003041 22 6 0.000000331 -0.000002479 -0.000001670 23 6 -0.000000203 0.000001144 0.000000043 24 6 0.000000016 -0.000000560 -0.000001086 25 6 -0.000000147 0.000000612 0.000004237 26 6 0.000000118 -0.000001306 -0.000001377 27 6 -0.000000073 0.000000753 -0.000000449 28 6 0.000000101 -0.000000852 -0.000000944 29 6 -0.000000423 0.000001352 -0.000000287 30 6 -0.000000252 0.000000514 -0.000000475 31 6 0.000000211 0.000001272 -0.000000465 32 1 0.000000140 -0.000001063 -0.000001749 33 1 0.000000175 -0.000001132 0.000001238 34 1 0.000000280 -0.000002011 0.000000764 35 1 -0.000000232 0.000001693 -0.000002120 36 1 -0.000000193 0.000001342 -0.000002420 37 1 -0.000000099 0.000000547 -0.000003446 38 1 -0.000000163 0.000001400 0.000001440 39 1 -0.000000364 0.000002558 0.000000503 40 1 0.000000114 -0.000000995 -0.000000339 41 1 -0.000000445 0.000003177 0.000000513 42 1 0.000000353 -0.000002233 0.000002721 43 1 0.000000438 -0.000003342 -0.000001679 44 1 -0.000000128 0.000001197 0.000004965 45 1 0.000000322 -0.000002355 -0.000001846 46 1 -0.000000157 0.000001373 -0.000000209 47 1 0.000000216 -0.000001363 -0.000001391 48 1 -0.000000295 0.000002398 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000076 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= 4.96D-11 DEPred=-1.89D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00344 0.00401 0.00491 0.00603 Eigenvalues --- 0.00771 0.00988 0.01243 0.01471 0.01537 Eigenvalues --- 0.01678 0.01815 0.01896 0.02084 0.02100 Eigenvalues --- 0.02136 0.02154 0.02168 0.02192 0.02201 Eigenvalues --- 0.02209 0.02215 0.02217 0.02238 0.02250 Eigenvalues --- 0.02259 0.02276 0.02286 0.02309 0.02363 Eigenvalues --- 0.02482 0.02510 0.02605 0.02842 0.03885 Eigenvalues --- 0.04898 0.05051 0.05237 0.05602 0.05622 Eigenvalues --- 0.05684 0.05940 0.06396 0.06466 0.06914 Eigenvalues --- 0.07774 0.08286 0.08421 0.09335 0.12205 Eigenvalues --- 0.14050 0.14969 0.15765 0.15944 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16048 0.16178 0.16358 0.17098 Eigenvalues --- 0.17497 0.19175 0.20427 0.21734 0.22027 Eigenvalues --- 0.22696 0.22857 0.23326 0.24005 0.24047 Eigenvalues --- 0.24104 0.24745 0.24836 0.24907 0.25031 Eigenvalues --- 0.25224 0.25520 0.25889 0.26545 0.27449 Eigenvalues --- 0.27686 0.28795 0.29413 0.30551 0.31458 Eigenvalues --- 0.32437 0.32861 0.33014 0.34346 0.34506 Eigenvalues --- 0.34570 0.34659 0.34716 0.34866 0.34965 Eigenvalues --- 0.35487 0.35499 0.35560 0.35601 0.35644 Eigenvalues --- 0.35676 0.35732 0.35993 0.36062 0.36201 Eigenvalues --- 0.36277 0.39987 0.41692 0.41955 0.42644 Eigenvalues --- 0.42892 0.43340 0.44165 0.45567 0.46375 Eigenvalues --- 0.46736 0.46832 0.47373 0.47733 0.47829 Eigenvalues --- 0.48066 0.48792 0.49887 0.49983 0.52074 Eigenvalues --- 0.52665 0.53699 0.54946 0.56267 0.61055 Eigenvalues --- 0.64890 0.65248 1.28637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.31920081D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63103690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55690 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58411 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87535 A10 1.90162 -0.00000 0.00000 -0.00001 -0.00001 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00001 0.00001 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94429 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 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-0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.745185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710324 2.595258 2 9 0 -3.549839 -0.978207 1.772326 3 9 0 -6.993168 -0.952025 -1.392060 4 8 0 -0.814873 0.230124 -1.271333 5 7 0 -2.110103 2.017355 0.699256 6 7 0 1.553250 -1.056715 0.251091 7 7 0 -1.842830 2.724450 -0.423166 8 7 0 -3.649961 3.570765 0.627755 9 7 0 8.624544 1.003992 -1.667032 10 6 0 -1.512279 -0.225084 -0.138759 11 6 0 -0.879975 -1.585510 0.283930 12 6 0 -1.358419 0.815114 0.998567 13 6 0 -2.998285 -0.432505 -0.467527 14 6 0 -0.817005 -2.562781 -0.894340 15 6 0 0.486859 -1.414897 0.895938 16 6 0 -3.943198 -0.794299 0.490845 17 6 0 -3.470581 -0.256782 -1.768125 18 6 0 2.655285 -0.987991 1.077177 19 6 0 -5.286946 -0.974743 0.214094 20 6 0 -4.810316 -0.427877 -2.099024 21 6 0 -3.193798 2.528136 1.301901 22 6 0 2.412468 -1.306135 2.384753 23 6 0 -5.696804 -0.783874 -1.096159 24 6 0 3.949632 -0.574732 0.501322 25 6 0 -2.793077 3.643543 -0.419540 26 6 0 5.148118 -0.723159 1.210026 27 6 0 3.983980 -0.018737 -0.783127 28 6 0 6.352233 -0.316849 0.657973 29 6 0 5.183016 0.389041 -1.346142 30 6 0 6.372920 0.242759 -0.624799 31 6 0 7.618198 0.663587 -1.201731 32 1 0 -1.534006 -2.002945 1.054636 33 1 0 -0.303013 1.077079 1.095201 34 1 0 -1.721709 0.427245 1.949177 35 1 0 -0.154839 -2.176417 -1.669812 36 1 0 -1.811705 -2.712816 -1.320741 37 1 0 -0.436233 -3.529546 -0.556750 38 1 0 -1.005262 1.178583 -1.369882 39 1 0 -2.756036 0.014976 -2.535256 40 1 0 -5.984592 -1.252072 0.993836 41 1 0 -5.164871 -0.289074 -3.112987 42 1 0 -3.601861 2.117673 2.214133 43 1 0 3.096821 -1.312777 3.220014 44 1 0 -2.862608 4.390556 -1.196874 45 1 0 5.149732 -1.170978 2.197643 46 1 0 3.056687 0.090757 -1.332867 47 1 0 7.276213 -0.436389 1.212086 48 1 0 5.201980 0.821320 -2.340132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749405 4.676594 0.000000 4 O 4.603189 4.266611 6.291532 0.000000 5 N 5.071056 3.492522 6.085650 2.958891 0.000000 6 N 2.560268 5.325583 8.703572 3.095439 4.803220 7 N 5.961684 4.630738 6.401656 2.828028 1.353236 8 N 7.154706 4.691824 5.975978 4.775367 2.188459 9 N 9.349834 12.805230 15.742126 9.479349 11.038971 10 C 3.851532 2.893285 5.669158 1.405814 2.467427 11 C 2.835543 3.116459 6.370351 2.391571 3.829667 12 C 3.661405 2.935477 6.370892 2.406263 1.449137 13 C 5.012192 2.370431 4.133249 2.419188 2.855182 14 C 3.922266 4.134050 6.402128 2.818235 5.018894 15 C 1.745968 4.153756 7.835815 3.016234 4.308510 16 C 5.231402 1.353051 3.587830 3.733782 3.362895 17 C 6.247525 3.614074 3.610181 2.745298 3.620852 18 C 2.535068 6.243949 9.959471 4.363635 5.646579 19 C 6.538399 2.333590 2.343382 4.863911 4.390941 20 C 7.394964 4.108408 2.353587 4.132989 4.593547 21 C 5.937414 3.555631 5.814134 4.190665 1.341071 22 C 1.716223 6.002643 10.141780 5.113003 5.860046 23 C 7.493164 3.588235 1.340295 4.989201 4.892323 24 C 3.982659 7.617107 11.111801 5.146904 6.593822 25 C 7.096621 5.170836 6.301254 4.036121 2.088695 26 C 4.708265 8.719844 12.419100 6.528641 7.775157 27 C 4.968181 8.013074 11.033567 4.830038 6.594011 28 C 6.082096 9.986501 13.516871 7.442366 8.778459 29 C 6.286812 9.373205 12.249899 6.000461 7.747558 30 C 6.761082 10.280959 13.441298 7.216823 8.767212 31 C 8.192488 11.673284 14.701647 8.444491 10.004313 32 H 2.777008 2.372499 6.073977 3.303617 4.076885 33 H 3.338448 3.901869 7.420370 2.565115 2.075202 34 H 3.336895 2.312711 6.391755 3.351551 2.059516 35 H 4.386465 4.980969 6.952627 2.527029 5.198391 36 H 4.789852 3.949309 5.472936 3.107574 5.152082 37 H 3.830218 4.650642 7.094699 3.845662 5.928533 38 H 5.213129 4.582586 6.355706 0.972386 2.491093 39 H 6.453393 4.491303 4.493915 2.326349 3.858603 40 H 6.945154 2.570811 2.607634 5.835572 5.078149 41 H 8.347617 5.191293 2.596876 4.752235 5.402261 42 H 5.814289 3.127678 5.824829 4.845474 2.128440 43 H 2.453390 6.810715 11.099966 6.152569 6.675033 44 H 8.044176 6.173496 6.755945 4.637667 3.129481 45 H 4.442697 8.712094 12.664277 7.040838 8.069438 46 H 4.894761 7.377744 10.103984 3.874557 5.876822 47 H 6.784176 10.854070 14.514223 8.489834 9.715286 48 H 7.107569 9.835902 12.359823 6.139574 8.008430 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973439 2.255306 0.000000 9 N 7.611105 10.680501 12.748249 0.000000 10 C 3.200166 2.981593 4.423313 10.324797 0.000000 11 C 2.490238 4.472452 5.863293 10.042294 1.558600 12 C 3.541227 2.429309 3.603092 10.334440 1.548934 13 C 4.650002 3.362054 4.201249 11.772532 1.536010 14 C 3.032879 5.406397 6.925518 10.122341 2.553260 15 C 1.296653 4.929674 6.483982 8.868019 2.546136 16 C 5.507929 4.198636 4.377043 12.877827 2.574835 17 C 5.473207 3.653249 4.519129 12.161078 2.547702 18 C 1.378993 6.022150 7.793610 6.865182 4.407847 19 C 6.840787 5.094316 4.848966 14.176868 3.864532 20 C 6.812742 4.642373 4.977035 13.517853 3.841980 21 C 6.040681 2.199888 1.322736 12.280505 3.533161 22 C 2.313651 6.499045 7.976480 7.768110 4.789616 23 C 7.379215 5.254937 5.111196 14.443801 4.328870 24 C 2.457147 6.729926 8.657652 5.389706 5.510393 25 C 6.436826 1.322012 1.355129 11.784971 4.084796 26 C 3.735490 7.964086 9.807293 4.831775 6.813822 27 C 2.838213 6.450299 8.552903 4.833436 5.537747 28 C 4.872699 8.807804 10.731185 3.509084 7.905298 29 C 4.220968 7.461135 9.593806 3.510734 6.830951 30 C 5.068041 8.584754 10.634973 2.595292 7.914005 31 C 6.469446 9.714132 11.780072 1.159790 9.235001 32 H 3.327489 4.962613 5.977100 10.938249 2.141367 33 H 2.951494 2.718511 4.199884 9.345403 2.163471 34 H 3.976304 3.304517 3.917401 10.975180 2.197469 35 H 2.803777 5.331223 7.108079 9.337697 2.827449 36 H 4.066478 5.510941 6.830755 11.083766 2.770478 37 H 3.274987 6.411616 7.883242 10.192320 3.500294 38 H 3.764319 1.996871 4.087483 9.635972 1.934687 39 H 5.242347 3.554731 4.842249 11.456421 2.710675 40 H 7.576866 5.913951 5.370687 15.019884 4.726422 41 H 7.552447 5.229954 5.584484 13.925185 4.710792 42 H 6.364389 3.227649 2.151833 12.875897 3.923132 43 H 3.355992 7.346572 8.722835 7.733457 5.805880 44 H 7.160249 2.101067 2.149710 11.985180 4.924137 45 H 4.091063 8.422524 10.118461 5.633873 7.122912 46 H 2.466970 5.636414 7.805999 5.652141 4.732980 47 H 5.836148 9.788866 11.652467 3.490274 8.894212 48 H 4.853317 7.544933 9.732659 3.492904 7.142988 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526132 2.528863 0.000000 14 C 1.532105 3.909783 3.078673 0.000000 15 C 1.507282 2.896297 3.869155 2.494553 0.000000 16 C 3.170514 3.086919 1.393639 3.849591 4.491620 17 C 3.561977 3.642083 1.394810 3.622512 4.909154 18 C 3.672102 4.400818 5.887065 4.292277 2.217469 19 C 4.449641 4.387745 2.448795 4.871434 5.830564 20 C 4.739848 4.801634 2.438290 4.685681 6.164744 21 C 4.828263 2.528847 3.454634 6.032417 5.409210 22 C 3.915571 4.543215 6.178591 4.770861 2.436467 23 C 5.074358 5.076044 2.792963 5.197853 6.527200 24 C 4.939032 5.509477 7.016584 5.349864 3.585024 25 C 5.612292 3.474087 4.081493 6.530602 6.170598 26 C 6.159481 6.689247 8.322412 6.587507 4.722762 27 C 5.220292 5.693063 7.001631 5.434518 4.122908 28 C 7.352159 7.800737 9.418721 7.671497 5.972013 29 C 6.581478 6.962010 8.269256 6.702062 5.507722 30 C 7.534776 7.920639 9.396819 7.722612 6.301283 31 C 8.915412 9.243588 10.698139 9.036403 7.718568 32 H 1.093616 2.824081 2.631991 2.150818 2.110659 33 H 2.842609 1.091717 3.462001 4.179838 2.621746 34 H 2.744585 1.089074 2.865183 4.224256 3.062773 35 H 2.166126 4.185465 3.545688 1.090457 2.752228 36 H 2.171154 4.246287 2.708462 1.092591 3.446977 37 H 2.164007 4.705902 4.020415 1.092515 2.726562 38 H 3.223508 2.422062 2.716982 3.776161 3.753200 39 H 3.745527 3.883486 2.129420 3.619016 4.932951 40 H 5.164520 5.067027 3.424223 5.655716 6.474240 41 H 5.619620 5.710796 3.422445 5.384801 7.020044 42 H 4.984767 2.864837 3.749535 6.270939 5.561863 43 H 4.950746 5.414048 7.177964 5.814504 3.496235 44 H 6.468151 4.457166 4.879782 7.254303 7.021544 45 H 6.339676 6.909296 8.604571 6.862902 4.847299 46 H 4.573972 5.045141 6.138836 4.715831 3.720025 47 H 8.288869 8.727469 10.410880 8.628948 6.866786 48 H 7.047604 7.361100 8.504298 7.054831 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369649 0.000000 18 C 6.627313 6.793868 0.000000 19 C 1.383767 2.782776 7.989000 0.000000 20 C 2.755645 1.390560 8.132477 2.424201 0.000000 21 C 3.501140 4.154207 6.828281 4.223121 4.787215 22 C 6.651568 7.277211 1.367455 8.006408 8.546590 23 C 2.365127 2.384415 8.632639 1.386065 1.385039 24 C 7.895890 7.766019 1.475712 9.249697 9.138931 25 C 4.673973 4.182133 7.305883 5.286723 4.844211 26 C 9.119994 9.130654 2.510378 10.485501 10.497971 27 C 8.066266 7.523122 2.483065 9.373284 8.901608 28 C 10.307850 10.118163 3.780685 11.666205 11.498515 29 C 9.384167 8.687917 3.762727 10.673067 10.054893 30 C 10.427964 9.922260 4.269926 11.753235 11.299905 31 C 11.775233 11.141314 5.705403 13.085542 12.508572 32 H 2.753705 3.842835 4.310545 3.980989 4.812548 33 H 4.137420 4.473399 3.607821 5.461310 5.725709 34 H 2.924707 4.164706 4.682025 4.205591 5.163202 35 H 4.574970 3.832598 4.105496 5.597468 4.991501 36 H 3.392022 2.997353 5.355280 4.177789 3.849460 37 H 4.569227 4.624465 4.322812 5.536302 5.579566 38 H 3.998254 2.880394 4.907316 5.047634 4.194138 39 H 3.349861 1.083013 6.583161 3.865744 2.146272 40 H 2.151709 3.865137 8.644315 1.082414 3.409400 41 H 3.838665 2.163404 8.899483 3.399193 1.083096 42 H 3.400854 4.638281 7.077408 4.050025 5.152039 43 H 7.568292 8.314290 2.211830 8.912765 9.570686 44 H 5.558667 4.721621 8.034129 6.054310 5.274915 45 H 9.259396 9.532725 2.740655 10.625310 10.872722 46 H 7.287499 6.550989 2.670792 8.552461 7.921219 47 H 11.248264 11.153810 4.655688 12.614229 12.531867 48 H 9.708704 8.758014 4.630039 10.943833 10.092805 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794282 8.840238 0.000000 24 C 7.829260 2.538727 9.780052 0.000000 25 C 2.089993 7.711101 5.337740 8.006620 0.000000 26 C 8.953598 3.033747 11.087583 1.400235 9.207939 27 C 7.896480 3.763310 9.716018 1.400043 7.711873 28 C 9.981747 4.413864 12.185006 2.421473 10.024092 29 C 9.042061 4.946628 10.945717 2.421408 8.664204 30 C 10.022835 5.209765 12.122475 2.794416 9.778699 31 C 11.253620 6.621351 13.393863 4.229917 10.857559 32 H 4.831847 4.222489 4.841585 5.693526 5.970032 33 H 3.241130 3.836209 6.112134 4.600670 3.883503 34 H 2.645705 4.503971 5.151918 5.938380 4.135605 35 H 6.340282 4.877290 5.742964 4.911813 6.511177 36 H 6.021297 5.792502 4.343415 6.409705 6.494503 37 H 6.910446 4.659517 5.958463 5.393168 7.551606 38 H 3.708019 5.652609 5.092812 5.579113 3.189900 39 H 4.607752 7.257084 3.370056 7.384751 4.200491 40 H 4.708865 8.511651 2.161045 9.969463 6.012525 41 H 5.595805 9.416774 2.143683 9.809129 5.324054 42 H 1.080354 6.922697 4.875017 8.198037 3.149388 43 H 7.616014 1.079835 9.810043 2.943346 8.514832 44 H 3.134034 8.550250 5.900638 8.599103 1.080329 45 H 9.170621 2.746978 11.342236 2.161770 9.649739 46 H 7.207731 4.023310 8.800263 2.145805 6.904795 47 H 10.881985 5.078151 13.181347 3.404476 10.986293 48 H 9.309496 5.884894 11.086371 3.404585 8.693363 26 27 28 29 30 26 C 0.000000 27 C 2.413314 0.000000 28 C 1.385548 2.788236 0.000000 29 C 2.787866 1.385986 2.425247 0.000000 30 C 2.408260 2.408419 1.399676 1.399144 0.000000 31 C 3.720340 3.721335 2.454062 2.454860 1.435501 32 H 6.805349 6.145130 8.074219 7.523544 8.389467 33 H 5.741853 4.806999 6.813700 6.044011 6.944248 34 H 7.004591 6.341866 8.210324 7.650871 8.496023 35 H 6.206994 4.750959 7.156714 5.931192 7.039609 36 H 7.668288 6.413817 8.735322 7.651685 8.729710 37 H 6.494788 5.649363 7.607907 6.895971 7.784567 38 H 6.938057 5.164338 7.776969 6.238488 7.474522 39 H 8.777677 6.964116 9.657504 8.036322 9.329500 40 H 11.147364 10.200546 12.376781 11.527542 12.552395 41 H 11.190827 9.444724 12.118770 10.519523 11.815014 42 H 9.254225 8.431654 10.364966 9.635237 10.539027 43 H 2.931812 4.299620 4.260708 5.300771 5.285367 44 H 9.803824 8.154068 10.512536 8.987017 10.140339 45 H 1.084404 3.401709 2.132165 3.872102 3.385412 46 H 3.391584 1.083547 3.871719 2.147190 3.394387 47 H 2.147331 3.872222 1.084006 3.406954 2.156693 48 H 3.871942 2.147903 3.406926 1.084085 2.155968 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257872 3.317158 0.000000 34 H 9.859916 2.596393 1.778836 0.000000 35 H 8.288837 3.058563 4.272293 4.725592 0.000000 36 H 10.016852 2.494684 4.740910 4.534363 1.776170 37 H 9.103418 2.476324 4.895680 4.856780 1.774555 38 H 8.640460 4.034846 2.565169 3.477638 3.474076 39 H 10.479681 4.295659 4.508392 4.620600 3.509619 40 H 13.911368 4.513893 6.141300 4.680273 6.475760 41 H 12.960220 5.787022 6.573650 6.163926 5.544839 42 H 11.818300 4.753940 3.635552 2.542188 6.738412 43 H 6.625760 5.158464 4.667454 5.278346 5.935450 44 H 11.123741 6.907339 4.773286 5.187208 7.119046 45 H 4.584179 6.831616 6.000131 7.059232 6.641279 46 H 4.599207 5.581955 4.260978 5.806730 3.945569 47 H 2.674586 8.949796 7.729742 9.069276 8.158037 48 H 2.675620 8.054467 6.493988 8.154198 6.175053 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974388 4.811596 0.000000 39 H 3.131719 4.675426 2.403599 0.000000 40 H 4.990394 6.194796 6.024034 4.948079 0.000000 41 H 4.508925 6.276546 4.742866 2.495738 4.297128 42 H 6.247689 7.042022 4.524310 5.262457 4.303686 43 H 6.831705 5.626765 6.640867 8.315167 9.350488 44 H 7.181757 8.308133 3.714355 4.576933 6.810672 45 H 7.950967 6.659769 7.492104 9.290209 11.199504 46 H 5.617954 5.090132 4.205255 5.936264 9.431939 47 H 9.705028 8.495777 8.823691 10.718783 13.287661 48 H 7.919663 7.341658 6.292764 8.001143 11.855535 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459944 7.592900 0.000000 44 H 5.556153 4.165028 9.356907 0.000000 45 H 11.634929 9.349111 2.297780 10.327197 0.000000 46 H 8.420637 7.811905 4.764478 7.317433 4.293869 47 H 13.172263 11.218726 4.718808 11.484693 2.456189 48 H 10.454754 9.996474 6.316747 8.892923 4.956146 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480038 4.301456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628126 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7642964971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7221523147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1511 417. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000002956 -0.000002492 2 9 -0.000000242 -0.000001777 -0.000001096 3 9 -0.000000616 0.000001240 0.000000028 4 8 0.000000042 0.000000222 -0.000000590 5 7 -0.000000534 -0.000001930 0.000002665 6 7 0.000000754 -0.000000259 -0.000001013 7 7 0.000001307 0.000001057 0.000003188 8 7 0.000000571 0.000000339 0.000004425 9 7 -0.000000290 0.000001776 0.000000040 10 6 0.000000504 0.000000253 0.000001081 11 6 -0.000000177 0.000000169 -0.000000782 12 6 0.000000466 -0.000000743 0.000000783 13 6 -0.000000561 0.000000391 -0.000001459 14 6 -0.000000052 0.000000199 -0.000003439 15 6 0.000000212 -0.000000444 -0.000000393 16 6 0.000000048 -0.000000834 0.000001753 17 6 -0.000000373 0.000001819 0.000000268 18 6 -0.000001303 -0.000001434 -0.000002104 19 6 0.000000361 -0.000000147 -0.000000041 20 6 -0.000000654 0.000002105 0.000000366 21 6 0.000001132 -0.000001544 0.000002283 22 6 0.000000951 -0.000002424 -0.000000677 23 6 0.000000638 0.000001729 -0.000000305 24 6 0.000000489 -0.000000492 -0.000000690 25 6 -0.000002238 -0.000000263 0.000005129 26 6 0.000001346 -0.000001077 -0.000001127 27 6 -0.000000117 0.000001297 -0.000002209 28 6 -0.000000812 -0.000001393 0.000000082 29 6 -0.000000221 0.000000985 0.000000349 30 6 0.000000375 0.000001256 -0.000001505 31 6 -0.000000878 0.000000657 -0.000000232 32 1 0.000000593 -0.000001062 -0.000001860 33 1 0.000000106 -0.000001041 0.000001621 34 1 0.000000049 -0.000002132 0.000000678 35 1 -0.000000210 0.000001706 -0.000002070 36 1 -0.000000098 0.000001498 -0.000002273 37 1 -0.000000325 0.000000700 -0.000003357 38 1 -0.000000257 0.000001634 0.000001681 39 1 0.000000039 0.000002578 0.000000761 40 1 0.000000140 -0.000001110 -0.000000177 41 1 -0.000000577 0.000003204 0.000000399 42 1 -0.000000041 -0.000001629 0.000002487 43 1 0.000000586 -0.000003299 -0.000001780 44 1 0.000000013 0.000001150 0.000004936 45 1 0.000000296 -0.000002350 -0.000001871 46 1 0.000000124 0.000001300 -0.000000161 47 1 0.000000277 -0.000001384 -0.000001216 48 1 -0.000000504 0.000002460 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005129 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001202 RMS 0.000000317 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 4.09D-11 DEPred=-5.75D-11 R=-7.12D-01 Trust test=-7.12D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00288 0.00311 0.00388 0.00510 0.00602 Eigenvalues --- 0.00795 0.00992 0.01209 0.01505 0.01530 Eigenvalues --- 0.01673 0.01805 0.01899 0.02091 0.02100 Eigenvalues --- 0.02149 0.02156 0.02167 0.02192 0.02202 Eigenvalues --- 0.02209 0.02212 0.02218 0.02244 0.02252 Eigenvalues --- 0.02263 0.02276 0.02287 0.02342 0.02478 Eigenvalues --- 0.02511 0.02544 0.02621 0.02845 0.03865 Eigenvalues --- 0.04864 0.05069 0.05250 0.05571 0.05621 Eigenvalues --- 0.05671 0.05757 0.06429 0.06526 0.06822 Eigenvalues --- 0.07850 0.08074 0.08391 0.09345 0.12463 Eigenvalues --- 0.14402 0.15056 0.15384 0.15942 0.15963 Eigenvalues --- 0.16000 0.16002 0.16006 0.16006 0.16010 Eigenvalues --- 0.16022 0.16046 0.16143 0.16444 0.17146 Eigenvalues --- 0.17605 0.19262 0.19538 0.21952 0.22049 Eigenvalues --- 0.22709 0.22941 0.23272 0.23772 0.24046 Eigenvalues --- 0.24295 0.24727 0.24859 0.24892 0.25046 Eigenvalues --- 0.25222 0.25638 0.25898 0.26552 0.27568 Eigenvalues --- 0.27867 0.28997 0.29561 0.30577 0.31445 Eigenvalues --- 0.32233 0.32850 0.32884 0.34343 0.34509 Eigenvalues --- 0.34561 0.34669 0.34706 0.34860 0.35029 Eigenvalues --- 0.35469 0.35494 0.35511 0.35590 0.35659 Eigenvalues --- 0.35704 0.35736 0.35950 0.36065 0.36169 Eigenvalues --- 0.36367 0.40062 0.41772 0.42017 0.42625 Eigenvalues --- 0.42994 0.43340 0.44449 0.45822 0.46332 Eigenvalues --- 0.46704 0.46804 0.47119 0.47751 0.47788 Eigenvalues --- 0.48075 0.49308 0.49887 0.50167 0.52026 Eigenvalues --- 0.52775 0.53754 0.54930 0.56090 0.61016 Eigenvalues --- 0.64909 0.65069 1.28032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.03635294D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88256600D-03 Quartic linear search produced a step of -0.59968. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58411 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64500 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04847 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00001 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00001 1.92191 A15 1.94429 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89881 0.00000 0.00000 0.00000 0.00001 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00001 1.94830 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03124 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89825 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05861 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09206 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21376 -0.00000 -0.00000 -0.00000 -0.00001 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 -0.00000 2.08456 A62 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 0.00000 2.08926 A79 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00001 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.83765 0.00000 0.00001 0.00000 0.00001 -2.83763 D6 -0.75217 0.00000 0.00001 0.00000 0.00002 -0.75215 D7 1.36226 -0.00000 0.00001 0.00000 0.00001 1.36227 D8 3.03665 -0.00000 0.00001 0.00000 0.00001 3.03666 D9 0.01064 -0.00000 -0.00001 -0.00000 -0.00001 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05494 0.00000 0.00001 -0.00000 0.00001 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 0.00000 3.11938 D13 1.96924 -0.00000 0.00002 0.00000 0.00002 1.96927 D14 -2.22899 0.00000 0.00003 0.00000 0.00003 -2.22896 D15 -0.16456 0.00000 0.00003 0.00000 0.00003 -0.16453 D16 -0.01687 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00001 3.13039 D18 -3.02799 -0.00000 -0.00002 -0.00000 -0.00002 -3.02801 D19 0.11926 -0.00000 -0.00002 -0.00000 -0.00002 0.11925 D20 -0.00609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 -0.00000 -0.00000 0.00000 -0.00000 -3.12655 D24 -0.00129 0.00000 0.00001 0.00000 0.00001 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00839 -0.00000 -0.00000 -0.00000 -0.00001 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00000 0.00000 -0.91328 D31 1.25625 0.00000 0.00000 0.00000 0.00000 1.25625 D32 -2.98096 0.00000 0.00000 0.00000 0.00000 -2.98096 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 -0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 -0.00000 -0.00000 -0.00000 1.23167 D36 1.18259 -0.00000 -0.00000 0.00000 0.00000 1.18259 D37 -2.93106 0.00000 -0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 -0.00000 -0.00000 0.00000 0.00000 -0.88509 D39 1.23356 0.00000 -0.00001 -0.00000 -0.00001 1.23355 D40 -0.85044 -0.00000 -0.00001 -0.00000 -0.00001 -0.85045 D41 -2.95724 0.00000 -0.00001 -0.00000 -0.00001 -2.95725 D42 -2.99521 -0.00000 -0.00001 -0.00000 -0.00001 -2.99522 D43 1.20398 -0.00000 -0.00001 -0.00000 -0.00001 1.20397 D44 -0.90282 -0.00000 -0.00001 -0.00000 -0.00001 -0.90283 D45 -0.88560 0.00000 -0.00001 -0.00000 -0.00001 -0.88561 D46 -2.96960 0.00000 -0.00001 -0.00000 -0.00001 -2.96961 D47 1.20679 0.00000 -0.00001 -0.00000 -0.00001 1.20677 D48 -3.06489 -0.00000 -0.00001 -0.00000 -0.00001 -3.06490 D49 0.07179 -0.00000 -0.00002 -0.00000 -0.00002 0.07177 D50 1.15601 0.00000 -0.00001 -0.00000 -0.00001 1.15601 D51 -1.99049 -0.00000 -0.00001 -0.00000 -0.00002 -1.99051 D52 -0.96255 0.00000 -0.00001 -0.00000 -0.00001 -0.96256 D53 2.17413 0.00000 -0.00001 -0.00000 -0.00002 2.17412 D54 1.11827 -0.00000 0.00001 0.00000 0.00002 1.11829 D55 -0.98362 -0.00000 0.00001 0.00000 0.00002 -0.98360 D56 -3.07232 0.00000 0.00002 0.00000 0.00002 -3.07230 D57 -1.07049 0.00000 0.00001 0.00000 0.00002 -1.07047 D58 3.11080 0.00000 0.00001 0.00000 0.00002 3.11082 D59 1.02210 0.00000 0.00002 0.00000 0.00002 1.02212 D60 -3.12347 0.00000 0.00002 0.00000 0.00002 -3.12345 D61 1.05782 0.00000 0.00002 0.00000 0.00002 1.05784 D62 -1.03089 0.00000 0.00002 0.00000 0.00002 -1.03087 D63 1.93023 0.00000 -0.00001 0.00000 -0.00001 1.93023 D64 -1.21958 -0.00000 -0.00001 -0.00000 -0.00001 -1.21959 D65 -2.17298 -0.00000 -0.00001 0.00000 -0.00001 -2.17299 D66 0.96039 -0.00000 -0.00001 -0.00000 -0.00002 0.96038 D67 -0.10467 0.00000 -0.00001 0.00000 -0.00001 -0.10468 D68 3.02870 -0.00000 -0.00001 -0.00000 -0.00002 3.02869 D69 -0.00294 -0.00000 -0.00001 -0.00000 -0.00001 -0.00295 D70 3.13223 -0.00000 -0.00001 -0.00000 -0.00001 3.13222 D71 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 0.00000 -0.00465 D73 -3.13426 0.00000 0.00001 0.00000 0.00001 -3.13425 D74 0.01502 0.00000 0.00001 0.00000 0.00001 0.01503 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D78 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 0.00000 0.00396 D89 -2.92866 -0.00000 -0.00004 0.00003 -0.00001 -2.92868 D90 0.21464 -0.00000 -0.00005 0.00003 -0.00002 0.21463 D91 0.22803 -0.00000 -0.00005 0.00003 -0.00002 0.22801 D92 -2.91185 -0.00000 -0.00005 0.00003 -0.00002 -2.91187 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 0.00000 0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 -0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.102706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710307 2.595258 2 9 0 -3.549840 -0.978253 1.772319 3 9 0 -6.993174 -0.952015 -1.392059 4 8 0 -0.814879 0.230122 -1.271333 5 7 0 -2.110120 2.017349 0.699257 6 7 0 1.553254 -1.056712 0.251089 7 7 0 -1.842836 2.724450 -0.423159 8 7 0 -3.649958 3.570779 0.627766 9 7 0 8.624555 1.003974 -1.667034 10 6 0 -1.512283 -0.225089 -0.138758 11 6 0 -0.879970 -1.585510 0.283929 12 6 0 -1.358437 0.815108 0.998571 13 6 0 -2.998290 -0.432515 -0.467529 14 6 0 -0.816994 -2.562778 -0.894346 15 6 0 0.486863 -1.414889 0.895938 16 6 0 -3.943200 -0.794323 0.490842 17 6 0 -3.470588 -0.256770 -1.768122 18 6 0 2.655288 -0.987981 1.077174 19 6 0 -5.286948 -0.974761 0.214090 20 6 0 -4.810324 -0.427856 -2.099021 21 6 0 -3.193807 2.528141 1.301905 22 6 0 2.412471 -1.306115 2.384754 23 6 0 -5.696809 -0.783868 -1.096160 24 6 0 3.949637 -0.574728 0.501319 25 6 0 -2.793076 3.643551 -0.419529 26 6 0 5.148118 -0.723135 1.210034 27 6 0 3.983991 -0.018762 -0.783144 28 6 0 6.352235 -0.316832 0.657982 29 6 0 5.183030 0.389007 -1.346158 30 6 0 6.372929 0.242748 -0.624803 31 6 0 7.618207 0.663570 -1.201735 32 1 0 -1.533996 -2.002954 1.054633 33 1 0 -0.303033 1.077075 1.095223 34 1 0 -1.721740 0.427232 1.949173 35 1 0 -0.154816 -2.176416 -1.669809 36 1 0 -1.811690 -2.712803 -1.320756 37 1 0 -0.436234 -3.529547 -0.556754 38 1 0 -1.005263 1.178583 -1.369875 39 1 0 -2.756042 0.015000 -2.535248 40 1 0 -5.984593 -1.252105 0.993829 41 1 0 -5.164883 -0.289036 -3.112982 42 1 0 -3.601878 2.117682 2.214135 43 1 0 3.096823 -1.312752 3.220015 44 1 0 -2.862598 4.390568 -1.196860 45 1 0 5.149727 -1.170933 2.197661 46 1 0 3.056703 0.090715 -1.332894 47 1 0 7.276212 -0.436357 1.212104 48 1 0 5.201999 0.821265 -2.340158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603183 4.266615 6.291530 0.000000 5 N 5.071049 3.492547 6.085634 2.958894 0.000000 6 N 2.560267 5.325586 8.703582 3.095443 4.803229 7 N 5.961671 4.630767 6.401652 2.828032 1.353237 8 N 7.154700 4.691878 5.975990 4.775378 2.188460 9 N 9.349833 12.805244 15.742140 9.479364 11.038999 10 C 3.851527 2.893287 5.669158 1.405815 2.467428 11 C 2.835542 3.116452 6.370362 2.391568 3.829668 12 C 3.661398 2.935486 6.370879 2.406268 1.449137 13 C 5.012191 2.370433 4.133248 2.419188 2.855182 14 C 3.922270 4.134038 6.402147 2.818229 5.018895 15 C 1.745967 4.153753 7.835824 3.016232 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362903 17 C 6.247528 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243952 9.959479 4.363636 5.646586 19 C 6.538400 2.333588 2.343382 4.863911 4.390939 20 C 7.394971 4.108410 2.353587 4.132988 4.593527 21 C 5.937412 3.555678 5.814131 4.190673 1.341071 22 C 1.716224 6.002643 10.141788 5.113001 5.860046 23 C 7.493169 3.588235 1.340296 4.989199 4.892308 24 C 3.982659 7.617115 11.111811 5.146911 6.593838 25 C 7.096610 5.170877 6.301259 4.036128 2.088695 26 C 4.708263 8.719847 12.419109 6.528646 7.775163 27 C 4.968184 8.013091 11.033580 4.830054 6.594046 28 C 6.082093 9.986506 13.516881 7.442374 8.778471 29 C 6.286814 9.373224 12.249914 6.000480 7.747597 30 C 6.761082 10.280972 13.441311 7.216837 8.767238 31 C 8.192487 11.673297 14.701660 8.444505 10.004341 32 H 2.777006 2.372490 6.073994 3.303616 4.076891 33 H 3.338427 3.901870 7.420362 2.565133 2.075202 34 H 3.336901 2.312707 6.391727 3.351554 2.059514 35 H 4.386459 4.980966 6.952657 2.527032 5.198398 36 H 4.789858 3.949296 5.472955 3.107553 5.152072 37 H 3.830231 4.650616 7.094707 3.845661 5.928533 38 H 5.213115 4.582597 6.355707 0.972386 2.491093 39 H 6.453392 4.491303 4.493917 2.326343 3.858580 40 H 6.945155 2.570810 2.607633 5.835572 5.078153 41 H 8.347626 5.191295 2.596876 4.752234 5.402236 42 H 5.814297 3.127735 5.824824 4.845486 2.128442 43 H 2.453392 6.810716 11.099974 6.152567 6.675032 44 H 8.044162 6.173537 6.755957 4.637673 3.129481 45 H 4.442693 8.712090 12.664283 7.040838 8.069431 46 H 4.894767 7.377767 10.104000 3.874580 5.876871 47 H 6.784173 10.854073 14.514232 8.489841 9.715292 48 H 7.107572 9.835925 12.359841 6.139597 8.008479 6 7 8 9 10 6 N 0.000000 7 N 5.126912 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611105 10.680521 12.748265 0.000000 10 C 3.200171 2.981598 4.423327 10.324810 0.000000 11 C 2.490238 4.472454 5.863308 10.042295 1.558599 12 C 3.541240 2.429310 3.603094 10.334469 1.548934 13 C 4.650009 3.362063 4.201274 11.772546 1.536012 14 C 3.032875 5.406399 6.925535 10.122332 2.553259 15 C 1.296654 4.929669 6.483987 8.868019 2.546135 16 C 5.507934 4.198653 4.377083 12.877840 2.574836 17 C 5.473217 3.653242 4.519136 12.161092 2.547702 18 C 1.378992 6.022148 7.793612 6.865182 4.407850 19 C 6.840793 5.094326 4.849000 14.176881 3.864532 20 C 6.812753 4.642363 4.977038 13.517867 3.841982 21 C 6.040693 2.199888 1.322736 12.280528 3.533172 22 C 2.313651 6.499036 7.976474 7.768107 4.789616 23 C 7.379224 5.254935 5.111211 14.443813 4.328870 24 C 2.457148 6.729932 8.657659 5.389704 5.510401 25 C 6.436831 1.322013 1.355127 11.784988 4.084806 26 C 3.735492 7.964082 9.807287 4.831774 6.813827 27 C 2.838214 6.450327 8.552932 4.833434 5.537764 28 C 4.872699 8.807806 10.731183 3.509084 7.905305 29 C 4.220969 7.461167 9.593838 3.510732 6.830970 30 C 5.068041 8.584771 10.634989 2.595290 7.914017 31 C 6.469445 9.714152 11.780089 1.159790 9.235014 32 H 3.327487 4.962620 5.977123 10.938247 2.141369 33 H 2.951510 2.718514 4.199879 9.345440 2.163476 34 H 3.976326 3.304517 3.917401 10.975218 2.197465 35 H 2.803764 5.331232 7.108102 9.337679 2.827456 36 H 4.066471 5.510932 6.830767 11.083752 2.770467 37 H 3.274994 6.411618 7.883257 10.192322 3.500292 38 H 3.764317 1.996873 4.087491 9.635984 1.934686 39 H 5.242353 3.554713 4.842243 11.456432 2.710672 40 H 7.576872 5.913966 5.370729 15.019897 4.726423 41 H 7.552460 5.229937 5.584476 13.925201 4.710794 42 H 6.364410 3.227649 2.151829 12.875926 3.923148 43 H 3.355993 7.346561 8.722826 7.733453 5.805879 44 H 7.160249 2.101066 2.149709 11.985190 4.924146 45 H 4.091064 8.422508 10.118441 5.633873 7.122910 46 H 2.466971 5.636458 7.806045 5.652138 4.733004 47 H 5.836149 9.788862 11.652458 3.490275 8.894217 48 H 4.853318 7.544978 9.732705 3.492903 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849590 4.491621 17 C 3.561988 3.642073 1.394810 3.622529 4.909162 18 C 3.672101 4.400829 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739863 4.801621 2.438290 4.685704 6.164755 21 C 4.828275 2.528849 3.454649 6.032430 5.409216 22 C 3.915571 4.543219 6.178594 4.770864 2.436467 23 C 5.074368 5.076032 2.792961 5.197869 6.527208 24 C 4.939033 5.509497 7.016593 5.349859 3.585025 25 C 5.612300 3.474088 4.081511 6.530611 6.170597 26 C 6.159482 6.689258 8.322418 6.587508 4.722762 27 C 5.220293 5.693100 7.001646 5.434504 4.122910 28 C 7.352159 7.800753 9.418730 7.671495 5.972013 29 C 6.581480 6.962048 8.269274 6.702049 5.507724 30 C 7.534777 7.920666 9.396832 7.722604 6.301284 31 C 8.915412 9.243617 10.698153 9.036394 7.718568 32 H 1.093615 2.824081 2.631997 2.150818 2.110658 33 H 2.842608 1.091717 3.462003 4.179842 2.621743 34 H 2.744585 1.089074 2.865169 4.224255 3.062784 35 H 2.166127 4.185471 3.545703 1.090457 2.752223 36 H 2.171153 4.246278 2.708455 1.092591 3.446978 37 H 2.164007 4.705903 4.020410 1.092515 2.726573 38 H 3.223504 2.422062 2.716987 3.776156 3.753191 39 H 3.745535 3.883471 2.129417 3.619034 4.932955 40 H 5.164523 5.067022 3.424223 5.655719 6.474243 41 H 5.619637 5.710782 3.422445 5.384829 7.020057 42 H 4.984788 2.864842 3.749552 6.270960 5.561879 43 H 4.950746 5.414051 7.177966 5.814508 3.496235 44 H 6.468157 4.457166 4.879802 7.254311 7.021540 45 H 6.339676 6.909296 8.604573 6.862907 4.847298 46 H 4.573974 5.045189 6.138857 4.715811 3.720028 47 H 8.288870 8.727480 10.410887 8.628950 6.866785 48 H 7.047606 7.361146 8.504319 7.054813 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793874 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755648 1.390561 8.132485 2.424202 0.000000 21 C 3.501168 4.154203 6.828288 4.223139 4.787207 22 C 6.651569 7.277216 1.367455 8.006412 8.546598 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895898 7.766028 1.475713 9.249705 9.138942 25 C 4.674001 4.182132 7.305880 5.286745 4.844207 26 C 9.119998 9.130663 2.510378 10.485506 10.497981 27 C 8.066281 7.523136 2.483067 9.373298 8.901622 28 C 10.307856 10.118173 3.780685 11.666212 11.498527 29 C 9.384184 8.687933 3.762728 10.673082 10.054909 30 C 10.427976 9.922273 4.269927 11.753246 11.299919 31 C 11.775245 11.141328 5.705403 13.085554 12.508586 32 H 2.753708 3.842849 4.310542 3.980998 4.812566 33 H 4.137417 4.473398 3.607831 5.461304 5.725705 34 H 2.924689 4.164686 4.682049 4.205568 5.163178 35 H 4.574980 3.832629 4.105481 5.597484 4.991536 36 H 3.392018 2.997361 5.355275 4.177794 3.849478 37 H 4.569214 4.624477 4.322821 5.536295 5.579582 38 H 3.998262 2.880393 4.907310 5.047639 4.194138 39 H 3.349861 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400884 4.638279 7.077425 4.050043 5.152031 43 H 7.568294 8.314295 2.211831 8.912769 9.570694 44 H 5.558699 4.721625 8.034120 6.054337 5.274916 45 H 9.259394 9.532730 2.740655 10.625311 10.872730 46 H 7.287520 6.551007 2.670796 8.552480 7.921236 47 H 11.248269 11.153820 4.655688 12.614234 12.531878 48 H 9.708725 8.758033 4.630040 10.943852 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794282 8.840244 0.000000 24 C 7.829274 2.538727 9.780062 0.000000 25 C 2.089990 7.711091 5.337746 8.006624 0.000000 26 C 8.953599 3.033744 11.087591 1.400235 9.207931 27 C 7.896513 3.763314 9.716031 1.400044 7.711900 28 C 9.981754 4.413860 12.185015 2.421472 10.024090 29 C 9.042097 4.946630 10.945731 2.421408 8.664235 30 C 10.022856 5.209764 12.122487 2.794415 9.778714 31 C 11.253643 6.621349 13.393875 4.229915 10.857576 32 H 4.831866 4.222488 4.841600 5.693525 5.970046 33 H 3.241123 3.836202 6.112127 4.600694 3.883502 34 H 2.645704 4.503990 5.151892 5.938412 4.135604 35 H 6.340299 4.877281 5.742991 4.911796 6.511193 36 H 6.021303 5.792505 4.343430 6.409697 6.494503 37 H 6.910456 4.659531 5.958470 5.393175 7.551614 38 H 3.708023 5.652599 5.092812 5.579113 3.189906 39 H 4.607739 7.257085 3.370056 7.384758 4.200479 40 H 4.708891 8.511655 2.161045 9.969470 6.012554 41 H 5.595789 9.416784 2.143682 9.809142 5.324039 42 H 1.080353 6.922708 4.875016 8.198060 3.149385 43 H 7.616012 1.079835 9.810049 2.943345 8.514819 44 H 3.134032 8.550234 5.900651 8.599100 1.080329 45 H 9.170609 2.746971 11.342240 2.161771 9.649718 46 H 7.207779 4.023317 8.800279 2.145806 6.904839 47 H 10.881985 5.078146 13.181355 3.404476 10.986284 48 H 9.309543 5.884897 11.086388 3.404585 8.693408 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145130 8.074217 7.523545 8.389466 33 H 5.741863 4.807047 6.813718 6.044061 6.944283 34 H 7.004615 6.341911 8.210352 7.650917 8.496061 35 H 6.206983 4.750934 7.156702 5.931168 7.039591 36 H 7.668286 6.413798 8.735316 7.651666 8.729697 37 H 6.494804 5.649358 7.607918 6.895966 7.784570 38 H 6.938052 5.164354 7.776969 6.238507 7.474533 39 H 8.777683 6.964126 9.657512 8.036335 9.329511 40 H 11.147368 10.200561 12.376787 11.527558 12.552406 41 H 11.190840 9.444738 12.118784 10.519539 11.815029 42 H 9.254236 8.431695 10.364981 9.635280 10.539057 43 H 2.931805 4.299623 4.260701 5.300772 5.285364 44 H 9.803809 8.154087 10.512526 8.987041 10.140346 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257909 3.317152 0.000000 34 H 9.859954 2.596392 1.778836 0.000000 35 H 8.288818 3.058564 4.272303 4.725597 0.000000 36 H 10.016837 2.494690 4.740905 4.534352 1.776170 37 H 9.103419 2.476316 4.895686 4.856779 1.774556 38 H 8.640472 4.034845 2.565179 3.477636 3.474081 39 H 10.479692 4.295670 4.508390 4.620579 3.509652 40 H 13.911380 4.513899 6.141293 4.680253 6.475771 41 H 12.960236 5.787043 6.573647 6.163901 5.544882 42 H 11.818330 4.753968 3.635547 2.542192 6.738437 43 H 6.625756 5.158464 4.667445 5.278366 5.935441 44 H 11.123750 6.907353 4.773285 5.187207 7.119062 45 H 4.584178 6.831612 6.000125 7.059245 6.641272 46 H 4.599205 5.581958 4.261043 5.806783 3.945535 47 H 2.674588 8.949792 7.729753 9.069300 8.158027 48 H 2.675619 8.054468 6.494048 8.154250 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811595 0.000000 39 H 3.131725 4.675442 2.403590 0.000000 40 H 4.990397 6.194784 6.024041 4.948079 0.000000 41 H 4.508948 6.276570 4.742864 2.495742 4.297129 42 H 6.247705 7.042040 4.524317 5.262447 4.303712 43 H 6.831709 5.626780 6.640855 8.315167 9.350493 44 H 7.181757 8.308140 3.714360 4.576924 6.810706 45 H 7.950972 6.659791 7.492092 9.290212 11.199504 46 H 5.617928 5.090117 4.205282 5.936277 9.431958 47 H 9.705027 8.495793 8.823688 10.718791 13.287665 48 H 7.919637 7.341646 6.292792 8.001158 11.855555 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459954 7.592909 0.000000 44 H 5.556144 4.165025 9.356888 0.000000 45 H 11.634940 9.349109 2.297767 10.327169 0.000000 46 H 8.420653 7.811959 4.764484 7.317470 4.293870 47 H 13.172278 11.218735 4.718799 11.484676 2.456189 48 H 10.454772 9.996526 6.316749 8.892962 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626584906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205143952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 0.000003 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 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000262 -0.000002633 -0.000001808 2 9 0.000000198 -0.000001825 -0.000000450 3 9 -0.000000236 0.000001431 0.000000085 4 8 -0.000000153 0.000001218 0.000000378 5 7 0.000000071 -0.000000685 0.000002331 6 7 -0.000000110 -0.000000182 -0.000001102 7 7 -0.000000171 0.000000399 0.000003100 8 7 -0.000000052 -0.000000483 0.000004217 9 7 -0.000000328 0.000001603 -0.000000034 10 6 0.000000072 0.000000130 0.000000213 11 6 -0.000000036 -0.000000136 -0.000001352 12 6 0.000000219 -0.000001006 0.000001102 13 6 -0.000000089 0.000000410 -0.000000080 14 6 -0.000000120 0.000000824 -0.000002511 15 6 0.000000406 -0.000000960 -0.000001461 16 6 0.000000041 -0.000000558 0.000000006 17 6 -0.000000265 0.000001832 0.000000282 18 6 -0.000000131 -0.000001150 -0.000001489 19 6 -0.000000010 -0.000000194 -0.000000241 20 6 -0.000000389 0.000002138 0.000000347 21 6 0.000000448 -0.000001596 0.000003230 22 6 0.000000415 -0.000002626 -0.000001358 23 6 -0.000000009 0.000001182 0.000000105 24 6 0.000000206 -0.000000551 -0.000000993 25 6 0.000000180 0.000000383 0.000004231 26 6 0.000000319 -0.000001210 -0.000001324 27 6 -0.000000167 0.000000741 -0.000000687 28 6 -0.000000046 -0.000000786 -0.000001017 29 6 -0.000000085 0.000001265 -0.000000162 30 6 -0.000000060 0.000000622 -0.000000613 31 6 -0.000000094 0.000001142 -0.000000320 32 1 0.000000179 -0.000001108 -0.000001730 33 1 0.000000099 -0.000001134 0.000001281 34 1 0.000000259 -0.000002016 0.000000749 35 1 -0.000000239 0.000001675 -0.000002075 36 1 -0.000000197 0.000001365 -0.000002417 37 1 -0.000000133 0.000000555 -0.000003444 38 1 -0.000000147 0.000001390 0.000001479 39 1 -0.000000327 0.000002574 0.000000522 40 1 0.000000151 -0.000001011 -0.000000341 41 1 -0.000000443 0.000003195 0.000000508 42 1 0.000000238 -0.000002187 0.000002777 43 1 0.000000459 -0.000003341 -0.000001673 44 1 -0.000000153 0.000001254 0.000004961 45 1 0.000000297 -0.000002272 -0.000001803 46 1 -0.000000173 0.000001290 -0.000000242 47 1 0.000000181 -0.000001293 -0.000001334 48 1 -0.000000340 0.000002324 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000054 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 19 30 DE= -5.82D-11 DEPred=-9.10D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00298 0.00333 0.00447 0.00592 Eigenvalues --- 0.00752 0.00987 0.01212 0.01486 0.01510 Eigenvalues --- 0.01681 0.01814 0.01899 0.02091 0.02101 Eigenvalues --- 0.02151 0.02157 0.02167 0.02193 0.02201 Eigenvalues --- 0.02209 0.02214 0.02219 0.02245 0.02254 Eigenvalues --- 0.02263 0.02277 0.02287 0.02331 0.02373 Eigenvalues --- 0.02473 0.02508 0.02569 0.02849 0.03880 Eigenvalues --- 0.04892 0.05033 0.05190 0.05563 0.05622 Eigenvalues --- 0.05688 0.05854 0.06389 0.06487 0.06828 Eigenvalues --- 0.07842 0.08213 0.08422 0.09336 0.12482 Eigenvalues --- 0.14601 0.15030 0.15538 0.15961 0.15981 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16023 0.16046 0.16135 0.16414 0.17217 Eigenvalues --- 0.17584 0.19259 0.19634 0.21957 0.22120 Eigenvalues --- 0.22761 0.23040 0.23284 0.23962 0.24026 Eigenvalues --- 0.24229 0.24729 0.24847 0.24919 0.25044 Eigenvalues --- 0.25221 0.25590 0.25900 0.26544 0.27565 Eigenvalues --- 0.27860 0.28819 0.29554 0.30591 0.31515 Eigenvalues --- 0.32474 0.32856 0.33491 0.34290 0.34512 Eigenvalues --- 0.34574 0.34639 0.34711 0.34877 0.35117 Eigenvalues --- 0.35491 0.35495 0.35527 0.35611 0.35661 Eigenvalues --- 0.35705 0.35753 0.35985 0.36074 0.36184 Eigenvalues --- 0.36356 0.40098 0.41708 0.42003 0.42643 Eigenvalues --- 0.42945 0.43343 0.44301 0.45684 0.46495 Eigenvalues --- 0.46731 0.46852 0.47269 0.47753 0.47831 Eigenvalues --- 0.48052 0.49494 0.49808 0.50362 0.52290 Eigenvalues --- 0.52697 0.53695 0.54890 0.56124 0.61214 Eigenvalues --- 0.64605 0.65079 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.57376318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89686874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 -0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 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D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00001 0.00001 3.12301 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13330 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.742185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757853 -1.710308 2.595249 2 9 0 -3.549844 -0.978301 1.772301 3 9 0 -6.993172 -0.952005 -1.392083 4 8 0 -0.814879 0.230143 -1.271322 5 7 0 -2.110128 2.017340 0.699290 6 7 0 1.553255 -1.056714 0.251082 7 7 0 -1.842835 2.724460 -0.423113 8 7 0 -3.649952 3.570785 0.627824 9 7 0 8.624559 1.003940 -1.667058 10 6 0 -1.512285 -0.225086 -0.138756 11 6 0 -0.879969 -1.585511 0.283915 12 6 0 -1.358447 0.815094 0.998590 13 6 0 -2.998291 -0.432512 -0.467533 14 6 0 -0.816989 -2.562764 -0.894372 15 6 0 0.486863 -1.414892 0.895927 16 6 0 -3.943201 -0.794345 0.490828 17 6 0 -3.470587 -0.256740 -1.768124 18 6 0 2.655287 -0.987978 1.077170 19 6 0 -5.286949 -0.974781 0.214069 20 6 0 -4.810323 -0.427822 -2.099029 21 6 0 -3.193812 2.528130 1.301944 22 6 0 2.412465 -1.306111 2.384750 23 6 0 -5.696808 -0.783860 -1.096177 24 6 0 3.949637 -0.574728 0.501314 25 6 0 -2.793069 3.643568 -0.419469 26 6 0 5.148103 -0.723007 1.210084 27 6 0 3.984010 -0.018896 -0.783206 28 6 0 6.352220 -0.316713 0.658027 29 6 0 5.183050 0.388864 -1.346226 30 6 0 6.372932 0.242730 -0.624818 31 6 0 7.618210 0.663544 -1.201755 32 1 0 -1.533995 -2.002965 1.054614 33 1 0 -0.303045 1.077060 1.095255 34 1 0 -1.721758 0.427203 1.949183 35 1 0 -0.154808 -2.176393 -1.669827 36 1 0 -1.811684 -2.712783 -1.320787 37 1 0 -0.436231 -3.529537 -0.556790 38 1 0 -1.005259 1.178606 -1.369847 39 1 0 -2.756041 0.015050 -2.535242 40 1 0 -5.984594 -1.252145 0.993800 41 1 0 -5.164880 -0.288980 -3.112987 42 1 0 -3.601889 2.117658 2.214166 43 1 0 3.096814 -1.312751 3.220014 44 1 0 -2.862583 4.390600 -1.196787 45 1 0 5.149700 -1.170694 2.197761 46 1 0 3.056735 0.090485 -1.332997 47 1 0 7.276183 -0.436137 1.212193 48 1 0 5.202032 0.821016 -2.340271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446271 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603173 4.266616 6.291530 0.000000 5 N 5.071028 3.492564 6.085636 2.958894 0.000000 6 N 2.560267 5.325587 8.703584 3.095444 4.803236 7 N 5.961648 4.630784 6.401661 2.828033 1.353237 8 N 7.154680 4.691912 5.976016 4.775383 2.188460 9 N 9.349837 12.805255 15.742136 9.479365 11.039025 10 C 3.851518 2.893288 5.669159 1.405814 2.467429 11 C 2.835542 3.116445 6.370365 2.391568 3.829668 12 C 3.661380 2.935492 6.370877 2.406270 1.449137 13 C 5.012186 2.370433 4.133248 2.419189 2.855186 14 C 3.922277 4.134025 6.402148 2.818231 5.018896 15 C 1.745967 4.153751 7.835826 3.016230 4.308508 16 C 5.231394 1.353050 3.587831 3.733784 3.362913 17 C 6.247526 3.614075 3.610180 2.745296 3.620831 18 C 2.535069 6.243953 9.959481 4.363632 5.646583 19 C 6.538398 2.333588 2.343382 4.863911 4.390947 20 C 7.394971 4.108410 2.353587 4.132987 4.593524 21 C 5.937393 3.555707 5.814143 4.190675 1.341071 22 C 1.716224 6.002639 10.141788 5.112992 5.860029 23 C 7.493169 3.588235 1.340296 4.989199 4.892310 24 C 3.982661 7.617119 11.111812 5.146909 6.593843 25 C 7.096588 5.170904 6.301280 4.036132 2.088695 26 C 4.708262 8.719836 12.419109 6.528631 7.775109 27 C 4.968190 8.013116 11.033582 4.830074 6.594130 28 C 6.082094 9.986499 13.516879 7.442362 8.778430 29 C 6.286820 9.373248 12.249915 6.000497 7.747677 30 C 6.761087 10.280981 13.441310 7.216838 8.767257 31 C 8.192491 11.673307 14.701657 8.444506 10.004364 32 H 2.777007 2.372479 6.073999 3.303616 4.076890 33 H 3.338398 3.901872 7.420361 2.565137 2.075202 34 H 3.336888 2.312710 6.391719 3.351554 2.059515 35 H 4.386463 4.980957 6.952660 2.527036 5.198402 36 H 4.789866 3.949281 5.472955 3.107552 5.152071 37 H 3.830246 4.650598 7.094707 3.845663 5.928534 38 H 5.213096 4.582604 6.355714 0.972386 2.491091 39 H 6.453390 4.491303 4.493917 2.326342 3.858570 40 H 6.945152 2.570809 2.607634 5.835572 5.078165 41 H 8.347628 5.191295 2.596875 4.752234 5.402229 42 H 5.814283 3.127766 5.824832 4.845489 2.128442 43 H 2.453389 6.810711 11.099972 6.152558 6.675013 44 H 8.044138 6.173565 6.755985 4.637677 3.129482 45 H 4.442691 8.712066 12.664286 7.040816 8.069329 46 H 4.894775 7.377809 10.104004 3.874623 5.877025 47 H 6.784171 10.854056 14.514230 8.489821 9.715217 48 H 7.107579 9.835961 12.359841 6.139626 8.008607 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973453 2.255306 0.000000 9 N 7.611103 10.680539 12.748286 0.000000 10 C 3.200175 2.981600 4.423335 10.324816 0.000000 11 C 2.490238 4.472454 5.863315 10.042291 1.558599 12 C 3.541250 2.429310 3.603095 10.334494 1.548933 13 C 4.650012 3.362071 4.201292 11.772548 1.536012 14 C 3.032871 5.406402 6.925546 10.122314 2.553259 15 C 1.296653 4.929665 6.483988 8.868018 2.546135 16 C 5.507935 4.198667 4.377113 12.877845 2.574836 17 C 5.473221 3.653242 4.519146 12.161089 2.547703 18 C 1.378992 6.022138 7.793605 6.865183 4.407849 19 C 6.840795 5.094340 4.849032 14.176883 3.864533 20 C 6.812757 4.642366 4.977052 13.517862 3.841982 21 C 6.040701 2.199887 1.322737 12.280554 3.533177 22 C 2.313651 6.499013 7.976453 7.768114 4.789609 23 C 7.379226 5.254943 5.111235 14.443811 4.328870 24 C 2.457147 6.729929 8.657658 5.389705 5.510403 25 C 6.436834 1.322013 1.355127 11.785005 4.084812 26 C 3.735502 7.964017 9.807214 4.831774 6.813814 27 C 2.838201 6.450410 8.553022 4.833434 5.537787 28 C 4.872706 8.807754 10.731123 3.509085 7.905296 29 C 4.220959 7.461247 9.593926 3.510732 6.830991 30 C 5.068040 8.584783 10.635002 2.595290 7.914023 31 C 6.469444 9.714167 11.780106 1.159790 9.235019 32 H 3.327487 4.962621 5.977133 10.938244 2.141368 33 H 2.951520 2.718514 4.199874 9.345471 2.163476 34 H 3.976339 3.304518 3.917401 10.975250 2.197464 35 H 2.803757 5.331237 7.108113 9.337656 2.827459 36 H 4.066467 5.510934 6.830779 11.083731 2.770465 37 H 3.274991 6.411621 7.883266 10.192302 3.500292 38 H 3.764315 1.996873 4.087494 9.635987 1.934687 39 H 5.242358 3.554706 4.842242 11.456426 2.710672 40 H 7.576873 5.913983 5.370767 15.019901 4.726423 41 H 7.552465 5.229936 5.584483 13.925192 4.710794 42 H 6.364421 3.227649 2.151829 12.875958 3.923153 43 H 3.355993 7.346535 8.722800 7.733467 5.805872 44 H 7.160250 2.101066 2.149709 11.985200 4.924153 45 H 4.091084 8.422396 10.118311 5.633871 7.122888 46 H 2.466946 5.636621 7.806213 5.652138 4.733048 47 H 5.836159 9.788774 11.652354 3.490276 8.894199 48 H 4.853303 7.545114 9.732854 3.492902 7.143042 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909783 3.078676 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170512 3.086919 1.393641 3.849583 4.491620 17 C 3.561994 3.642069 1.394810 3.622537 4.909165 18 C 3.672102 4.400830 5.887070 4.292275 2.217468 19 C 4.449645 4.387739 2.448794 4.871435 5.830569 20 C 4.739868 4.801617 2.438290 4.685711 6.164758 21 C 4.828280 2.528849 3.454660 6.032437 5.409218 22 C 3.915571 4.543207 6.178590 4.770869 2.436467 23 C 5.074370 5.076030 2.792961 5.197871 6.527210 24 C 4.939033 5.509506 7.016595 5.349855 3.585025 25 C 5.612305 3.474089 4.081526 6.530619 6.170595 26 C 6.159493 6.689221 8.322411 6.587545 4.722770 27 C 5.220280 5.693170 7.001661 5.434447 4.122903 28 C 7.352167 7.800728 9.418723 7.671521 5.972018 29 C 6.581467 6.962113 8.269286 6.701995 5.507718 30 C 7.534775 7.920687 9.396835 7.722591 6.301284 31 C 8.915409 9.243639 10.698155 9.036378 7.718567 32 H 1.093615 2.824077 2.631999 2.150818 2.110658 33 H 2.842604 1.091717 3.462003 4.179841 2.621738 34 H 2.744584 1.089074 2.865164 4.224253 3.062788 35 H 2.166127 4.185473 3.545705 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726575 38 H 3.223503 2.422060 2.716992 3.776159 3.753185 39 H 3.745542 3.883466 2.129417 3.619047 4.932959 40 H 5.164520 5.067024 3.424223 5.655710 6.474243 41 H 5.619644 5.710777 3.422446 5.384840 7.020062 42 H 4.984794 2.864843 3.749561 6.270967 5.561884 43 H 4.950745 5.414038 7.177961 5.814512 3.496235 44 H 6.468163 4.457167 4.879819 7.254321 7.021536 45 H 6.339700 6.909222 8.604561 6.862982 4.847314 46 H 4.573949 5.045314 6.138884 4.715703 3.720014 47 H 8.288883 8.727431 10.410875 8.628997 6.866794 48 H 7.047586 7.361244 8.504339 7.054729 6.140446 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793875 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501190 4.154205 6.828286 4.223160 4.787210 22 C 6.651567 7.277214 1.367456 8.006411 8.546597 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766029 1.475714 9.249707 9.138942 25 C 4.674025 4.182141 7.305870 5.286772 4.844219 26 C 9.119990 9.130660 2.510380 10.485501 10.497981 27 C 8.066298 7.523141 2.483068 9.373310 8.901623 28 C 10.307850 10.118169 3.780687 11.666207 11.498524 29 C 9.384200 8.687936 3.762729 10.673093 10.054909 30 C 10.427981 9.922272 4.269929 11.753250 11.299917 31 C 11.775250 11.141325 5.705404 13.085557 12.508582 32 H 2.753706 3.842856 4.310543 3.980998 4.812574 33 H 4.137418 4.473398 3.607830 5.461304 5.725703 34 H 2.924686 4.164679 4.682058 4.205564 5.163170 35 H 4.574976 3.832639 4.105479 5.597482 4.991546 36 H 3.392008 2.997369 5.355275 4.177787 3.849486 37 H 4.569204 4.624484 4.322826 5.536287 5.579589 38 H 3.998268 2.880397 4.907299 5.047646 4.194142 39 H 3.349861 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400904 4.638279 7.077427 4.050061 5.152032 43 H 7.568290 8.314291 2.211833 8.912767 9.570691 44 H 5.558725 4.721637 8.034106 6.054368 5.274934 45 H 9.259380 9.532728 2.740658 10.625303 10.872733 46 H 7.287549 6.551018 2.670796 8.552500 7.921240 47 H 11.248256 11.153813 4.655690 12.614225 12.531875 48 H 9.708749 8.758038 4.630041 10.943868 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877805 0.000000 23 C 4.794294 8.840244 0.000000 24 C 7.829278 2.538730 9.780063 0.000000 25 C 2.089991 7.711066 5.337767 8.006619 0.000000 26 C 8.953539 3.033738 11.087589 1.400236 9.207857 27 C 7.896601 3.763326 9.716036 1.400044 7.711987 28 C 9.981707 4.413858 12.185012 2.421473 10.024028 29 C 9.042183 4.946641 10.945735 2.421408 8.664320 30 C 10.022876 5.209770 12.122487 2.794417 9.778723 31 C 11.253666 6.621355 13.393873 4.229916 10.857589 32 H 4.831872 4.222488 4.841605 5.693525 5.970052 33 H 3.241120 3.836182 6.112126 4.600704 3.883500 34 H 2.645705 4.503986 5.151885 5.938427 4.135605 35 H 6.340307 4.877282 5.742994 4.911788 6.511202 36 H 6.021309 5.792510 4.343430 6.409692 6.494512 37 H 6.910461 4.659544 5.958469 5.393174 7.551621 38 H 3.708024 5.652579 5.092818 5.579106 3.189909 39 H 4.607734 7.257082 3.370056 7.384757 4.200477 40 H 4.708917 8.511654 2.161045 9.969473 6.012584 41 H 5.595787 9.416784 2.143682 9.809141 5.324046 42 H 1.080353 6.922697 4.875025 8.198070 3.149385 43 H 7.615992 1.079835 9.810047 2.943351 8.514791 44 H 3.134033 8.550207 5.900677 8.599091 1.080329 45 H 9.170495 2.746955 11.342240 2.161772 9.649590 46 H 7.207937 4.023333 8.800288 2.145806 6.905008 47 H 10.881899 5.078139 13.181350 3.404477 10.986180 48 H 9.309681 5.884911 11.086393 3.404585 8.693556 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805357 6.145119 8.074224 7.523534 8.389465 33 H 5.741815 4.807137 6.813686 6.044144 6.944308 34 H 7.004587 6.341982 8.210336 7.650984 8.496088 35 H 6.207019 4.750863 7.156726 5.931103 7.039573 36 H 7.668321 6.413742 8.735341 7.651611 8.729683 37 H 6.494862 5.649283 7.607961 6.895896 7.784557 38 H 6.938014 5.164394 7.776937 6.238543 7.474532 39 H 8.777681 6.964127 9.657507 8.036333 9.329507 40 H 11.147363 10.200574 12.376783 11.527571 12.552411 41 H 11.190842 9.444735 12.118783 10.519533 11.815025 42 H 9.254183 8.431782 10.364941 9.635365 10.539081 43 H 2.931792 4.299645 4.260697 5.300794 5.285376 44 H 9.803728 8.154172 10.512455 8.987126 10.140350 45 H 1.084404 3.401711 2.132162 3.872101 3.385411 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257937 3.317144 0.000000 34 H 9.859984 2.596387 1.778836 0.000000 35 H 8.288797 3.058564 4.272307 4.725598 0.000000 36 H 10.016819 2.494692 4.740903 4.534347 1.776170 37 H 9.103402 2.476314 4.895685 4.856776 1.774556 38 H 8.640473 4.034845 2.565179 3.477634 3.474086 39 H 10.479686 4.295678 4.508388 4.620572 3.509669 40 H 13.911384 4.513897 6.141294 4.680249 6.475766 41 H 12.960228 5.787052 6.573645 6.163893 5.544895 42 H 11.818358 4.753975 3.635544 2.542193 6.738445 43 H 6.625769 5.158463 4.667423 5.278360 5.935442 44 H 11.123758 6.907360 4.773283 5.187208 7.119073 45 H 4.584177 6.831635 6.000029 7.059179 6.641346 46 H 4.599204 5.581937 4.261204 5.806899 3.945402 47 H 2.674589 8.949805 7.729692 9.069259 8.158073 48 H 2.675618 8.054450 6.494172 8.154347 6.174924 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811597 0.000000 39 H 3.131738 4.675456 2.403590 0.000000 40 H 4.990387 6.194770 6.024048 4.948079 0.000000 41 H 4.508960 6.276581 4.742868 2.495743 4.297129 42 H 6.247711 7.042045 4.524318 5.262442 4.303737 43 H 6.831714 5.626793 6.640835 8.315163 9.350490 44 H 7.181769 8.308149 3.714364 4.576926 6.810741 45 H 7.951043 6.659904 7.492033 9.290212 11.199494 46 H 5.617825 5.089977 4.205373 5.936282 9.431981 47 H 9.705072 8.495867 8.823640 10.718785 13.287655 48 H 7.919551 7.341534 6.292858 8.001157 11.855574 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459952 7.592895 0.000000 44 H 5.556156 4.165025 9.356856 0.000000 45 H 11.634949 9.349002 2.297722 10.327033 0.000000 46 H 8.420648 7.812110 4.764514 7.317640 4.293871 47 H 13.172277 11.218657 4.718785 11.484561 2.456185 48 H 10.454762 9.996659 6.316778 8.893115 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628122 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618189801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196749563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2700 1512. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000002516 -0.000001913 2 9 0.000000175 -0.000001820 -0.000000469 3 9 -0.000000292 0.000001431 0.000000090 4 8 -0.000000001 0.000001258 0.000000498 5 7 -0.000000025 -0.000000599 0.000002319 6 7 0.000000120 -0.000000311 -0.000001174 7 7 0.000000125 0.000000268 0.000002812 8 7 -0.000000171 -0.000000877 0.000004120 9 7 -0.000000248 0.000001658 -0.000000086 10 6 -0.000000162 0.000000078 0.000000209 11 6 0.000000066 -0.000000432 -0.000001464 12 6 0.000000172 -0.000001032 0.000001035 13 6 -0.000000040 0.000000562 -0.000000161 14 6 -0.000000182 0.000000932 -0.000002420 15 6 -0.000000011 -0.000000974 -0.000001151 16 6 -0.000000003 -0.000000534 0.000000062 17 6 -0.000000126 0.000001837 0.000000437 18 6 0.000000041 -0.000001028 -0.000001307 19 6 0.000000063 -0.000000193 -0.000000134 20 6 -0.000000446 0.000002106 0.000000341 21 6 0.000000293 -0.000001144 0.000003171 22 6 0.000000392 -0.000002586 -0.000001551 23 6 0.000000041 0.000001181 0.000000010 24 6 0.000000144 -0.000000623 -0.000001043 25 6 0.000000170 0.000000402 0.000004706 26 6 0.000000224 -0.000001215 -0.000001320 27 6 -0.000000084 0.000000726 -0.000000597 28 6 0.000000064 -0.000000796 -0.000001134 29 6 -0.000000163 0.000001344 -0.000000191 30 6 -0.000000105 0.000000622 -0.000000588 31 6 -0.000000167 0.000001061 -0.000000250 32 1 0.000000221 -0.000001158 -0.000001761 33 1 0.000000179 -0.000001109 0.000001240 34 1 0.000000256 -0.000001925 0.000000736 35 1 -0.000000241 0.000001665 -0.000002121 36 1 -0.000000193 0.000001343 -0.000002433 37 1 -0.000000105 0.000000565 -0.000003457 38 1 -0.000000231 0.000001434 0.000001441 39 1 -0.000000400 0.000002551 0.000000465 40 1 0.000000126 -0.000000997 -0.000000347 41 1 -0.000000413 0.000003184 0.000000515 42 1 0.000000303 -0.000002188 0.000002773 43 1 0.000000451 -0.000003366 -0.000001684 44 1 -0.000000147 0.000001155 0.000004973 45 1 0.000000323 -0.000002349 -0.000001846 46 1 -0.000000147 0.000001391 -0.000000213 47 1 0.000000174 -0.000001360 -0.000001365 48 1 -0.000000340 0.000002379 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000087 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 29 31 DE= -2.27D-11 DEPred=-5.74D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00304 0.00338 0.00464 0.00591 Eigenvalues --- 0.00756 0.00993 0.01237 0.01501 0.01513 Eigenvalues --- 0.01685 0.01814 0.01917 0.02091 0.02100 Eigenvalues --- 0.02151 0.02161 0.02169 0.02194 0.02202 Eigenvalues --- 0.02209 0.02214 0.02218 0.02245 0.02255 Eigenvalues --- 0.02263 0.02277 0.02287 0.02334 0.02478 Eigenvalues --- 0.02509 0.02560 0.02717 0.02865 0.03886 Eigenvalues --- 0.04896 0.05097 0.05235 0.05576 0.05622 Eigenvalues --- 0.05685 0.05921 0.06400 0.06527 0.06830 Eigenvalues --- 0.07841 0.08268 0.08452 0.09323 0.12485 Eigenvalues --- 0.14636 0.15228 0.15520 0.15941 0.15974 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16022 0.16049 0.16130 0.16414 0.17300 Eigenvalues --- 0.17584 0.19315 0.20401 0.21951 0.22155 Eigenvalues --- 0.22714 0.23060 0.23259 0.24034 0.24056 Eigenvalues --- 0.24266 0.24732 0.24853 0.24972 0.25113 Eigenvalues --- 0.25237 0.25599 0.25904 0.26506 0.27577 Eigenvalues --- 0.27866 0.28992 0.29691 0.30985 0.31457 Eigenvalues --- 0.32446 0.32915 0.33350 0.34401 0.34512 Eigenvalues --- 0.34571 0.34693 0.34705 0.34879 0.35084 Eigenvalues --- 0.35484 0.35491 0.35516 0.35594 0.35661 Eigenvalues --- 0.35688 0.35734 0.36014 0.36068 0.36182 Eigenvalues --- 0.36281 0.40226 0.41830 0.42058 0.42636 Eigenvalues --- 0.42988 0.43373 0.44413 0.45779 0.46464 Eigenvalues --- 0.46719 0.46842 0.47319 0.47754 0.47827 Eigenvalues --- 0.48080 0.49276 0.49796 0.50397 0.52257 Eigenvalues --- 0.52704 0.53684 0.54923 0.56189 0.61343 Eigenvalues --- 0.64318 0.65165 1.28279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.26548023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56481 0.43519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.439391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710307 2.595254 2 9 0 -3.549844 -0.978282 1.772309 3 9 0 -6.993172 -0.952011 -1.392074 4 8 0 -0.814879 0.230135 -1.271324 5 7 0 -2.110128 2.017345 0.699274 6 7 0 1.553255 -1.056709 0.251087 7 7 0 -1.842841 2.724454 -0.423137 8 7 0 -3.649959 3.570783 0.627795 9 7 0 8.624559 1.003953 -1.667049 10 6 0 -1.512285 -0.225086 -0.138755 11 6 0 -0.879969 -1.585508 0.283923 12 6 0 -1.358446 0.815103 0.998583 13 6 0 -2.998291 -0.432514 -0.467531 14 6 0 -0.816990 -2.562768 -0.894359 15 6 0 0.486864 -1.414888 0.895934 16 6 0 -3.943201 -0.794336 0.490834 17 6 0 -3.470587 -0.256753 -1.768123 18 6 0 2.655288 -0.987979 1.077172 19 6 0 -5.286949 -0.974774 0.214077 20 6 0 -4.810323 -0.427838 -2.099026 21 6 0 -3.193812 2.528137 1.301926 22 6 0 2.412470 -1.306116 2.384751 23 6 0 -5.696808 -0.783865 -1.096170 24 6 0 3.949639 -0.574728 0.501316 25 6 0 -2.793077 3.643560 -0.419499 26 6 0 5.148112 -0.723068 1.210060 27 6 0 3.984003 -0.018833 -0.783177 28 6 0 6.352229 -0.316772 0.658005 29 6 0 5.183042 0.388930 -1.346195 30 6 0 6.372932 0.242736 -0.624812 31 6 0 7.618211 0.663553 -1.201747 32 1 0 -1.533994 -2.002959 1.054625 33 1 0 -0.303043 1.077070 1.095244 34 1 0 -1.721754 0.427219 1.949180 35 1 0 -0.154809 -2.176401 -1.669816 36 1 0 -1.811685 -2.712788 -1.320773 37 1 0 -0.436233 -3.529540 -0.556772 38 1 0 -1.005263 1.178597 -1.369858 39 1 0 -2.756040 0.015028 -2.535244 40 1 0 -5.984594 -1.252130 0.993812 41 1 0 -5.164880 -0.289006 -3.112985 42 1 0 -3.601886 2.117674 2.214154 43 1 0 3.096822 -1.312760 3.220013 44 1 0 -2.862596 4.390583 -1.196824 45 1 0 5.149715 -1.170807 2.197713 46 1 0 3.056722 0.090594 -1.332949 47 1 0 7.276198 -0.436244 1.212150 48 1 0 5.202018 0.821133 -2.340218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603177 4.266616 6.291531 0.000000 5 N 5.071042 3.492559 6.085634 2.958893 0.000000 6 N 2.560267 5.325588 8.703583 3.095442 4.803234 7 N 5.961662 4.630777 6.401652 2.828030 1.353237 8 N 7.154694 4.691900 5.976003 4.775381 2.188460 9 N 9.349835 12.805253 15.742139 9.479365 11.039019 10 C 3.851523 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116448 6.370364 2.391567 3.829668 12 C 3.661392 2.935491 6.370877 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855184 14 C 3.922273 4.134030 6.402147 2.818229 5.018895 15 C 1.745966 4.153753 7.835826 3.016229 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362909 17 C 6.247529 3.614075 3.610181 2.745297 3.620831 18 C 2.535069 6.243955 9.959481 4.363633 5.646590 19 C 6.538401 2.333588 2.343382 4.863912 4.390943 20 C 7.394973 4.108410 2.353587 4.132989 4.593523 21 C 5.937407 3.555699 5.814139 4.190675 1.341071 22 C 1.716224 6.002645 10.141791 5.112997 5.860045 23 C 7.493171 3.588235 1.340296 4.989200 4.892307 24 C 3.982660 7.617120 11.111813 5.146910 6.593846 25 C 7.096602 5.170894 6.301268 4.036130 2.088695 26 C 4.708262 8.719844 12.419110 6.528638 7.775141 27 C 4.968188 8.013108 11.033583 4.830066 6.594097 28 C 6.082093 9.986506 13.516881 7.442368 8.778456 29 C 6.286818 9.373240 12.249916 6.000490 7.747646 30 C 6.761085 10.280980 13.441312 7.216839 8.767254 31 C 8.192489 11.673306 14.701660 8.444506 10.004359 32 H 2.777006 2.372485 6.073999 3.303615 4.076892 33 H 3.338414 3.901872 7.420361 2.565135 2.075202 34 H 3.336900 2.312710 6.391721 3.351554 2.059514 35 H 4.386459 4.980961 6.952661 2.527035 5.198400 36 H 4.789862 3.949286 5.472954 3.107549 5.152069 37 H 3.830238 4.650603 7.094705 3.845661 5.928533 38 H 5.213105 4.582601 6.355710 0.972386 2.491091 39 H 6.453392 4.491303 4.493917 2.326344 3.858573 40 H 6.945156 2.570809 2.607633 5.835573 5.078160 41 H 8.347629 5.191295 2.596876 4.752235 5.402230 42 H 5.814295 3.127760 5.824832 4.845489 2.128442 43 H 2.453391 6.810719 11.099977 6.152564 6.675032 44 H 8.044152 6.173554 6.755968 4.637674 3.129481 45 H 4.442692 8.712080 12.664286 7.040826 8.069383 46 H 4.894772 7.377793 10.104004 3.874604 5.876958 47 H 6.784172 10.854067 14.514232 8.489831 9.715259 48 H 7.107576 9.835947 12.359842 6.139614 8.008553 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973452 2.255307 0.000000 9 N 7.611104 10.680538 12.748283 0.000000 10 C 3.200173 2.981598 4.423332 10.324816 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541247 2.429310 3.603095 10.334487 1.548933 13 C 4.650011 3.362064 4.201285 11.772549 1.536012 14 C 3.032873 5.406397 6.925541 10.122321 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507935 4.198659 4.377101 12.877845 2.574836 17 C 5.473219 3.653237 4.519140 12.161092 2.547703 18 C 1.378992 6.022147 7.793613 6.865183 4.407851 19 C 6.840795 5.094330 4.849018 14.176884 3.864532 20 C 6.812755 4.642359 4.977044 13.517865 3.841982 21 C 6.040698 2.199888 1.322737 12.280547 3.533176 22 C 2.313651 6.499031 7.976471 7.768111 4.789615 23 C 7.379225 5.254934 5.111223 14.443813 4.328870 24 C 2.457148 6.729936 8.657665 5.389705 5.510404 25 C 6.436833 1.322013 1.355127 11.785004 4.084809 26 C 3.735497 7.964054 9.807255 4.831774 6.813822 27 C 2.838207 6.450377 8.552986 4.833434 5.537779 28 C 4.872703 8.807786 10.731158 3.509085 7.905302 29 C 4.220964 7.461216 9.593891 3.510731 6.830983 30 C 5.068041 8.584785 10.635002 2.595290 7.914023 31 C 6.469445 9.714167 11.780105 1.159790 9.235019 32 H 3.327487 4.962620 5.977131 10.938246 2.141369 33 H 2.951518 2.718516 4.199876 9.345463 2.163476 34 H 3.976336 3.304518 3.917400 10.975242 2.197464 35 H 2.803758 5.331233 7.108109 9.337663 2.827458 36 H 4.066468 5.510927 6.830771 11.083738 2.770464 37 H 3.274994 6.411617 7.883262 10.192312 3.500292 38 H 3.764315 1.996871 4.087493 9.635989 1.934687 39 H 5.242355 3.554704 4.842242 11.456429 2.710672 40 H 7.576873 5.913973 5.370752 15.019901 4.726423 41 H 7.552463 5.229930 5.584478 13.925197 4.710795 42 H 6.364418 3.227649 2.151829 12.875948 3.923153 43 H 3.355993 7.346558 8.722823 7.733460 5.805879 44 H 7.160249 2.101066 2.149709 11.985203 4.924149 45 H 4.091075 8.422455 10.118378 5.633872 7.122900 46 H 2.466958 5.636549 7.806139 5.652138 4.733030 47 H 5.836154 9.788823 11.652410 3.490276 8.894210 48 H 4.853310 7.545056 9.732789 3.492902 7.143030 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849585 4.491621 17 C 3.561992 3.642070 1.394810 3.622533 4.909164 18 C 3.672101 4.400834 5.887071 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871436 5.830570 20 C 4.739866 4.801618 2.438290 4.685708 6.164758 21 C 4.828279 2.528849 3.454658 6.032435 5.409219 22 C 3.915571 4.543219 6.178595 4.770864 2.436467 23 C 5.074370 5.076030 2.792961 5.197870 6.527210 24 C 4.939033 5.509507 7.016596 5.349856 3.585025 25 C 5.612303 3.474089 4.081519 6.530614 6.170597 26 C 6.159488 6.689244 8.322416 6.587526 4.722766 27 C 5.220287 5.693143 7.001656 5.434472 4.122907 28 C 7.352164 7.800745 9.418728 7.671507 5.972016 29 C 6.581474 6.962088 8.269283 6.702019 5.507721 30 C 7.534776 7.920683 9.396836 7.722596 6.301284 31 C 8.915411 9.243635 10.698156 9.036384 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865166 4.224255 3.062789 35 H 2.166128 4.185473 3.545705 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753187 39 H 3.745540 3.883468 2.129417 3.619040 4.932957 40 H 5.164522 5.067023 3.424223 5.655714 6.474244 41 H 5.619642 5.710778 3.422446 5.384835 7.020061 42 H 4.984795 2.864843 3.749562 6.270967 5.561885 43 H 4.950746 5.414052 7.177967 5.814508 3.496235 44 H 6.468160 4.457167 4.879809 7.254314 7.021538 45 H 6.339688 6.909262 8.604568 6.862945 4.847307 46 H 4.573962 5.045260 6.138873 4.715753 3.720022 47 H 8.288877 8.727460 10.410882 8.628973 6.866790 48 H 7.047596 7.361203 8.504332 7.054768 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793876 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154205 6.828292 4.223153 4.787209 22 C 6.651571 7.277217 1.367456 8.006414 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895902 7.766030 1.475714 9.249708 9.138943 25 C 4.674015 4.182134 7.305879 5.286759 4.844210 26 C 9.119996 9.130662 2.510380 10.485506 10.497982 27 C 8.066292 7.523140 2.483068 9.373307 8.901624 28 C 10.307856 10.118172 3.780686 11.666212 11.498527 29 C 9.384195 8.687936 3.762729 10.673090 10.054910 30 C 10.427981 9.922274 4.269928 11.753250 11.299919 31 C 11.775250 11.141328 5.705404 13.085558 12.508585 32 H 2.753708 3.842855 4.310543 3.981000 4.812572 33 H 4.137418 4.473398 3.607836 5.461304 5.725704 34 H 2.924687 4.164681 4.682060 4.205565 5.163172 35 H 4.574979 3.832636 4.105476 5.597484 4.991544 36 H 3.392011 2.997363 5.355274 4.177789 3.849481 37 H 4.569206 4.624479 4.322824 5.536288 5.579585 38 H 3.998265 2.880394 4.907305 5.047642 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400901 4.638283 7.077431 4.050059 5.152036 43 H 7.568296 8.314296 2.211832 8.912772 9.570695 44 H 5.558712 4.721628 8.034117 6.054352 5.274921 45 H 9.259389 9.532730 2.740657 10.625309 10.872733 46 H 7.287538 6.551014 2.670796 8.552493 7.921239 47 H 11.248264 11.153817 4.655689 12.614231 12.531878 48 H 9.708740 8.758037 4.630041 10.943863 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794290 8.840247 0.000000 24 C 7.829281 2.538729 9.780064 0.000000 25 C 2.089990 7.711085 5.337755 8.006627 0.000000 26 C 8.953573 3.033740 11.087591 1.400236 9.207898 27 C 7.896565 3.763321 9.716035 1.400044 7.711951 28 C 9.981735 4.413859 12.185015 2.421473 10.024064 29 C 9.042148 4.946636 10.945735 2.421408 8.664287 30 C 10.022873 5.209767 12.122488 2.794416 9.778726 31 C 11.253661 6.621352 13.393875 4.229915 10.857590 32 H 4.831872 4.222488 4.841604 5.693525 5.970051 33 H 3.241120 3.836199 6.112126 4.600706 3.883501 34 H 2.645704 4.503997 5.151886 5.938427 4.135604 35 H 6.340306 4.877277 5.742994 4.911788 6.511198 36 H 6.021306 5.792506 4.343429 6.409693 6.494504 37 H 6.910460 4.659537 5.958467 5.393174 7.551617 38 H 3.708024 5.652592 5.092815 5.579112 3.189907 39 H 4.607737 7.257085 3.370056 7.384758 4.200475 40 H 4.708908 8.511658 2.161045 9.969474 6.012571 41 H 5.595788 9.416786 2.143682 9.809142 5.324039 42 H 1.080353 6.922710 4.875026 8.198071 3.149385 43 H 7.616011 1.079835 9.810051 2.943349 8.514814 44 H 3.134033 8.550227 5.900661 8.599101 1.080329 45 H 9.170554 2.746961 11.342242 2.161771 9.649656 46 H 7.207868 4.023326 8.800286 2.145806 6.904933 47 H 10.881945 5.078142 13.181354 3.404477 10.986236 48 H 9.309621 5.884905 11.086392 3.404585 8.693492 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145125 8.074221 7.523539 8.389466 33 H 5.741844 4.807102 6.813708 6.044112 6.944303 34 H 7.004607 6.341956 8.210351 7.650959 8.496083 35 H 6.206998 4.750893 7.156711 5.931131 7.039578 36 H 7.668303 6.413766 8.735327 7.651634 8.729687 37 H 6.494835 5.649318 7.607941 6.895930 7.784563 38 H 6.938035 5.164378 7.776955 6.238530 7.474536 39 H 8.777683 6.964127 9.657510 8.036335 9.329509 40 H 11.147368 10.200570 12.376787 11.527568 12.552411 41 H 11.190842 9.444737 12.118785 10.519537 11.815028 42 H 9.254214 8.431747 10.364966 9.635331 10.539075 43 H 2.931798 4.299636 4.260698 5.300785 5.285371 44 H 9.803772 8.154138 10.512496 8.987093 10.140355 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257931 3.317148 0.000000 34 H 9.859977 2.596391 1.778836 0.000000 35 H 8.288803 3.058564 4.272307 4.725599 0.000000 36 H 10.016825 2.494692 4.740903 4.534349 1.776170 37 H 9.103410 2.476314 4.895687 4.856779 1.774556 38 H 8.640476 4.034845 2.565180 3.477635 3.474084 39 H 10.479689 4.295676 4.508389 4.620574 3.509663 40 H 13.911385 4.513899 6.141294 4.680250 6.475769 41 H 12.960232 5.787050 6.573646 6.163895 5.544891 42 H 11.818350 4.753977 3.635544 2.542192 6.738445 43 H 6.625763 5.158463 4.667442 5.278373 5.935437 44 H 11.123762 6.907357 4.773285 5.187207 7.119067 45 H 4.584177 6.831624 6.000080 7.059217 6.641308 46 H 4.599204 5.581948 4.261135 5.806851 3.945462 47 H 2.674588 8.949799 7.729727 9.069285 8.158048 48 H 2.675619 8.054459 6.494121 8.154308 6.174969 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131729 4.675448 2.403589 0.000000 40 H 4.990391 6.194774 6.024044 4.948079 0.000000 41 H 4.508953 6.276575 4.742865 2.495743 4.297129 42 H 6.247710 7.042046 4.524318 5.262447 4.303732 43 H 6.831710 5.626784 6.640849 8.315167 9.350496 44 H 7.181758 8.308143 3.714361 4.576921 6.810724 45 H 7.951008 6.659851 7.492063 9.290213 11.199501 46 H 5.617871 5.090044 4.205333 5.936281 9.431973 47 H 9.705049 8.495832 8.823665 10.718788 13.287662 48 H 7.919589 7.341587 6.292830 8.001159 11.855567 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459956 7.592912 0.000000 44 H 5.556144 4.165025 9.356881 0.000000 45 H 11.634946 9.349058 2.297741 10.327103 0.000000 46 H 8.420651 7.812044 4.764501 7.317565 4.293871 47 H 13.172278 11.218699 4.718790 11.484623 2.456187 48 H 10.454767 9.996602 6.316765 8.893049 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619091045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197650585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000371 -0.000002800 -0.000001801 2 9 0.000000248 -0.000001798 -0.000000407 3 9 -0.000000225 0.000001449 0.000000091 4 8 -0.000000216 0.000001297 0.000000418 5 7 0.000000040 -0.000000771 0.000002456 6 7 0.000000114 -0.000000331 -0.000001172 7 7 0.000000111 0.000000552 0.000003244 8 7 0.000000312 -0.000000570 0.000004336 9 7 -0.000000196 0.000001628 -0.000000097 10 6 -0.000000028 0.000000104 0.000000070 11 6 0.000000025 -0.000000270 -0.000001390 12 6 0.000000136 -0.000001047 0.000001093 13 6 -0.000000092 0.000000479 0.000000073 14 6 -0.000000129 0.000000879 -0.000002403 15 6 0.000000020 -0.000000902 -0.000001374 16 6 0.000000110 -0.000000488 -0.000000186 17 6 -0.000000229 0.000001813 0.000000351 18 6 0.000000256 -0.000001185 -0.000001247 19 6 0.000000013 -0.000000203 -0.000000173 20 6 -0.000000283 0.000002145 0.000000322 21 6 0.000000139 -0.000001315 0.000003045 22 6 0.000000313 -0.000002352 -0.000001643 23 6 -0.000000128 0.000001121 0.000000100 24 6 0.000000017 -0.000000587 -0.000001056 25 6 -0.000000272 0.000000280 0.000004077 26 6 0.000000127 -0.000001309 -0.000001392 27 6 -0.000000100 0.000000751 -0.000000417 28 6 0.000000095 -0.000000737 -0.000001130 29 6 -0.000000185 0.000001314 -0.000000211 30 6 -0.000000060 0.000000582 -0.000000567 31 6 -0.000000198 0.000001136 -0.000000258 32 1 0.000000153 -0.000001104 -0.000001730 33 1 0.000000186 -0.000001145 0.000001238 34 1 0.000000269 -0.000002002 0.000000766 35 1 -0.000000242 0.000001680 -0.000002102 36 1 -0.000000201 0.000001333 -0.000002424 37 1 -0.000000094 0.000000537 -0.000003450 38 1 -0.000000174 0.000001390 0.000001418 39 1 -0.000000336 0.000002595 0.000000489 40 1 0.000000136 -0.000001000 -0.000000349 41 1 -0.000000429 0.000003191 0.000000521 42 1 0.000000325 -0.000002269 0.000002758 43 1 0.000000435 -0.000003314 -0.000001677 44 1 -0.000000119 0.000001214 0.000004989 45 1 0.000000305 -0.000002295 -0.000001805 46 1 -0.000000175 0.000001308 -0.000000243 47 1 0.000000168 -0.000001305 -0.000001361 48 1 -0.000000311 0.000002322 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001366 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 0.000000024 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 29 32 DE= -1.82D-12 DEPred=-3.44D-11 R= 5.29D-02 Trust test= 5.29D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00305 0.00352 0.00442 0.00589 Eigenvalues --- 0.00754 0.00990 0.01211 0.01502 0.01511 Eigenvalues --- 0.01675 0.01814 0.01916 0.02090 0.02100 Eigenvalues --- 0.02151 0.02159 0.02167 0.02193 0.02202 Eigenvalues --- 0.02209 0.02215 0.02218 0.02245 0.02256 Eigenvalues --- 0.02265 0.02277 0.02287 0.02326 0.02472 Eigenvalues --- 0.02507 0.02555 0.02689 0.02856 0.03887 Eigenvalues --- 0.04904 0.05095 0.05221 0.05558 0.05622 Eigenvalues --- 0.05688 0.05918 0.06450 0.06549 0.06855 Eigenvalues --- 0.07802 0.08273 0.08436 0.09320 0.12452 Eigenvalues --- 0.14575 0.15192 0.15519 0.15923 0.15978 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16016 Eigenvalues --- 0.16024 0.16048 0.16125 0.16412 0.17285 Eigenvalues --- 0.17634 0.19295 0.20276 0.21947 0.22056 Eigenvalues --- 0.22735 0.22932 0.23263 0.23995 0.24072 Eigenvalues --- 0.24276 0.24722 0.24851 0.24952 0.25105 Eigenvalues --- 0.25231 0.25612 0.25904 0.26520 0.27479 Eigenvalues --- 0.27867 0.28929 0.29664 0.31085 0.31497 Eigenvalues --- 0.32526 0.32866 0.33126 0.34402 0.34508 Eigenvalues --- 0.34562 0.34693 0.34710 0.34877 0.34993 Eigenvalues --- 0.35489 0.35495 0.35532 0.35599 0.35655 Eigenvalues --- 0.35689 0.35733 0.36018 0.36056 0.36192 Eigenvalues --- 0.36269 0.40200 0.41830 0.42033 0.42633 Eigenvalues --- 0.43012 0.43413 0.44375 0.45778 0.46403 Eigenvalues --- 0.46675 0.46795 0.47275 0.47761 0.47842 Eigenvalues --- 0.48075 0.49066 0.49814 0.50211 0.52115 Eigenvalues --- 0.52721 0.53722 0.54982 0.56188 0.61304 Eigenvalues --- 0.63970 0.65282 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.19825691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68415697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94830 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 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-0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12241 -0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83763 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36227 -0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 -0.00000 3.11938 D13 1.96928 -0.00000 0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 0.00000 0.00000 -0.00000 -0.00000 -2.22895 D15 -0.16452 0.00000 0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00127 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01487 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00000 0.00000 -0.91328 D31 1.25625 0.00000 0.00000 0.00000 0.00000 1.25625 D32 -2.98096 0.00000 0.00000 0.00000 0.00000 -2.98096 D33 -2.98383 -0.00000 0.00000 0.00000 0.00000 -2.98383 D34 -0.81431 -0.00000 0.00000 0.00000 0.00000 -0.81431 D35 1.23167 -0.00000 0.00000 0.00000 0.00000 1.23167 D36 1.18259 0.00000 0.00000 0.00000 0.00000 1.18259 D37 -2.93107 0.00000 0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 0.00000 0.00000 0.00000 0.00000 -0.88509 D39 1.23355 -0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96961 0.00000 0.00000 0.00000 0.00000 -2.96961 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D49 0.07176 0.00000 0.00000 -0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11830 D55 -0.98360 0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 0.00000 0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 D64 -1.21960 -0.00000 0.00000 -0.00000 -0.00000 -1.21960 D65 -2.17299 0.00000 0.00000 0.00000 0.00000 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-0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92874 -0.00000 0.00000 -0.00000 -0.00000 -2.92874 D90 0.21456 -0.00000 0.00000 -0.00000 -0.00000 0.21456 D91 0.22794 0.00000 0.00000 -0.00000 -0.00000 0.22794 D92 -2.91194 0.00000 0.00000 -0.00000 -0.00000 -2.91194 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000003 0.000004 YES Predicted change in Energy=-1.603385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710311 2.595251 2 9 0 -3.549841 -0.978282 1.772310 3 9 0 -6.993174 -0.952008 -1.392069 4 8 0 -0.814880 0.230135 -1.271327 5 7 0 -2.110127 2.017344 0.699273 6 7 0 1.553256 -1.056711 0.251085 7 7 0 -1.842840 2.724454 -0.423138 8 7 0 -3.649959 3.570781 0.627795 9 7 0 8.624559 1.003956 -1.667046 10 6 0 -1.512285 -0.225086 -0.138757 11 6 0 -0.879969 -1.585509 0.283921 12 6 0 -1.358444 0.815102 0.998581 13 6 0 -2.998291 -0.432513 -0.467531 14 6 0 -0.816989 -2.562768 -0.894362 15 6 0 0.486864 -1.414889 0.895932 16 6 0 -3.943200 -0.794335 0.490836 17 6 0 -3.470589 -0.256752 -1.768122 18 6 0 2.655288 -0.987981 1.077172 19 6 0 -5.286949 -0.974772 0.214080 20 6 0 -4.810325 -0.427836 -2.099024 21 6 0 -3.193811 2.528136 1.301925 22 6 0 2.412469 -1.306117 2.384751 23 6 0 -5.696809 -0.783863 -1.096167 24 6 0 3.949639 -0.574729 0.501316 25 6 0 -2.793079 3.643557 -0.419501 26 6 0 5.148111 -0.723066 1.210062 27 6 0 3.984004 -0.018836 -0.783178 28 6 0 6.352228 -0.316769 0.658008 29 6 0 5.183043 0.388928 -1.346194 30 6 0 6.372933 0.242737 -0.624810 31 6 0 7.618211 0.663555 -1.201744 32 1 0 -1.533994 -2.002960 1.054622 33 1 0 -0.303041 1.077070 1.095240 34 1 0 -1.721751 0.427219 1.949178 35 1 0 -0.154808 -2.176401 -1.669818 36 1 0 -1.811685 -2.712788 -1.320776 37 1 0 -0.436232 -3.529540 -0.556775 38 1 0 -1.005264 1.178596 -1.369861 39 1 0 -2.756043 0.015029 -2.535244 40 1 0 -5.984593 -1.252128 0.993816 41 1 0 -5.164884 -0.289003 -3.112982 42 1 0 -3.601884 2.117672 2.214153 43 1 0 3.096820 -1.312759 3.220014 44 1 0 -2.862598 4.390580 -1.196826 45 1 0 5.149714 -1.170803 2.197716 46 1 0 3.056723 0.090589 -1.332950 47 1 0 7.276198 -0.436238 1.212154 48 1 0 5.202020 0.821129 -2.340219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603179 4.266615 6.291531 0.000000 5 N 5.071043 3.492558 6.085632 2.958893 0.000000 6 N 2.560267 5.325587 8.703585 3.095444 4.803234 7 N 5.961664 4.630776 6.401651 2.828030 1.353237 8 N 7.154695 4.691898 5.975998 4.775380 2.188460 9 N 9.349835 12.805251 15.742141 9.479367 11.039017 10 C 3.851524 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370365 2.391568 3.829668 12 C 3.661393 2.935490 6.370877 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922273 4.134031 6.402150 2.818229 5.018895 15 C 1.745966 4.153751 7.835826 3.016231 4.308510 16 C 5.231397 1.353050 3.587831 3.733784 3.362908 17 C 6.247529 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243953 9.959482 4.363636 5.646589 19 C 6.538399 2.333588 2.343382 4.863911 4.390942 20 C 7.394972 4.108410 2.353587 4.132988 4.593522 21 C 5.937407 3.555697 5.814135 4.190674 1.341071 22 C 1.716224 6.002642 10.141789 5.112999 5.860043 23 C 7.493170 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617118 11.111814 5.146912 6.593845 25 C 7.096603 5.170891 6.301263 4.036128 2.088695 26 C 4.708262 8.719841 12.419111 6.528640 7.775138 27 C 4.968188 8.013106 11.033585 4.830068 6.594097 28 C 6.082093 9.986503 13.516882 7.442370 8.778453 29 C 6.286818 9.373239 12.249918 6.000492 7.747645 30 C 6.761085 10.280978 13.441314 7.216841 8.767253 31 C 8.192489 11.673304 14.701662 8.444508 10.004357 32 H 2.777006 2.372484 6.073998 3.303616 4.076892 33 H 3.338417 3.901872 7.420360 2.565135 2.075202 34 H 3.336900 2.312709 6.391721 3.351554 2.059514 35 H 4.386459 4.980962 6.952664 2.527035 5.198400 36 H 4.789862 3.949289 5.472958 3.107549 5.152069 37 H 3.830237 4.650604 7.094707 3.845661 5.928533 38 H 5.213108 4.582601 6.355709 0.972386 2.491091 39 H 6.453393 4.491303 4.493917 2.326343 3.858572 40 H 6.945154 2.570810 2.607633 5.835573 5.078158 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814295 3.127757 5.824828 4.845489 2.128442 43 H 2.453390 6.810714 11.099974 6.152565 6.675029 44 H 8.044154 6.173552 6.755962 4.637673 3.129481 45 H 4.442691 8.712077 12.664286 7.040828 8.069380 46 H 4.894772 7.377792 10.104006 3.874607 5.876959 47 H 6.784172 10.854064 14.514233 8.489833 9.715256 48 H 7.107576 9.835946 12.359845 6.139616 8.008553 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973452 2.255307 0.000000 9 N 7.611104 10.680537 12.748282 0.000000 10 C 3.200174 2.981598 4.423331 10.324815 0.000000 11 C 2.490238 4.472453 5.863312 10.042293 1.558599 12 C 3.541247 2.429310 3.603095 10.334485 1.548933 13 C 4.650012 3.362065 4.201282 11.772549 1.536012 14 C 3.032873 5.406398 6.925540 10.122322 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546135 16 C 5.507935 4.198659 4.377098 12.877844 2.574836 17 C 5.473221 3.653236 4.519137 12.161094 2.547703 18 C 1.378992 6.022147 7.793612 6.865183 4.407852 19 C 6.840795 5.094330 4.849015 14.176884 3.864532 20 C 6.812757 4.642359 4.977040 13.517868 3.841982 21 C 6.040698 2.199888 1.322737 12.280545 3.533175 22 C 2.313651 6.499030 7.976469 7.768111 4.789615 23 C 7.379226 5.254934 5.111219 14.443815 4.328870 24 C 2.457148 6.729936 8.657664 5.389705 5.510404 25 C 6.436834 1.322013 1.355127 11.785004 4.084807 26 C 3.735497 7.964053 9.807252 4.831774 6.813822 27 C 2.838207 6.450378 8.552987 4.833434 5.537779 28 C 4.872703 8.807784 10.731156 3.509085 7.905302 29 C 4.220964 7.461217 9.593892 3.510731 6.830984 30 C 5.068041 8.584784 10.635001 2.595290 7.914023 31 C 6.469445 9.714166 11.780104 1.159790 9.235019 32 H 3.327487 4.962621 5.977130 10.938246 2.141369 33 H 2.951517 2.718516 4.199876 9.345459 2.163476 34 H 3.976335 3.304517 3.917400 10.975238 2.197464 35 H 2.803759 5.331233 7.108109 9.337664 2.827459 36 H 4.066468 5.510928 6.830770 11.083739 2.770464 37 H 3.274994 6.411618 7.883261 10.192312 3.500292 38 H 3.764318 1.996871 4.087492 9.635990 1.934687 39 H 5.242358 3.554703 4.842238 11.456433 2.710672 40 H 7.576873 5.913973 5.370748 15.019901 4.726423 41 H 7.552465 5.229929 5.584473 13.925201 4.710794 42 H 6.364417 3.227649 2.151829 12.875945 3.923152 43 H 3.355993 7.346556 8.722820 7.733461 5.805878 44 H 7.160251 2.101066 2.149709 11.985204 4.924148 45 H 4.091075 8.422453 10.118375 5.633872 7.122900 46 H 2.466958 5.636552 7.806141 5.652137 4.733031 47 H 5.836155 9.788820 11.652407 3.490276 8.894209 48 H 4.853310 7.545058 9.732791 3.492902 7.143030 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849587 4.491621 17 C 3.561992 3.642069 1.394810 3.622535 4.909164 18 C 3.672102 4.400833 5.887071 4.292274 2.217468 19 C 4.449646 4.387737 2.448794 4.871438 5.830569 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454655 6.032434 5.409219 22 C 3.915571 4.543217 6.178594 4.770865 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509505 7.016596 5.349856 3.585025 25 C 5.612301 3.474088 4.081516 6.530612 6.170597 26 C 6.159488 6.689241 8.322416 6.587528 4.722767 27 C 5.220286 5.693141 7.001657 5.434472 4.122907 28 C 7.352164 7.800743 9.418728 7.671509 5.972016 29 C 6.581474 6.962087 8.269283 6.702019 5.507721 30 C 7.534776 7.920680 9.396836 7.722596 6.301285 31 C 8.915411 9.243632 10.698157 9.036385 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865166 4.224255 3.062788 35 H 2.166128 4.185473 3.545706 1.090457 2.752221 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776156 3.753189 39 H 3.745540 3.883467 2.129417 3.619042 4.932959 40 H 5.164522 5.067023 3.424223 5.655716 6.474243 41 H 5.619642 5.710778 3.422446 5.384837 7.020061 42 H 4.984794 2.864843 3.749560 6.270967 5.561884 43 H 4.950746 5.414050 7.177966 5.814509 3.496235 44 H 6.468159 4.457166 4.879807 7.254313 7.021539 45 H 6.339689 6.909259 8.604568 6.862948 4.847307 46 H 4.573961 5.045260 6.138875 4.715751 3.720021 47 H 8.288877 8.727457 10.410882 8.628975 6.866790 48 H 7.047595 7.361202 8.504333 7.054767 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154202 6.828291 4.223150 4.787206 22 C 6.651569 7.277217 1.367456 8.006412 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895901 7.766031 1.475713 9.249707 9.138945 25 C 4.674012 4.182130 7.305879 5.286755 4.844205 26 C 9.119995 9.130664 2.510379 10.485505 10.497984 27 C 8.066292 7.523142 2.483068 9.373307 8.901626 28 C 10.307854 10.118174 3.780686 11.666211 11.498528 29 C 9.384195 8.687939 3.762729 10.673091 10.054913 30 C 10.427981 9.922276 4.269928 11.753250 11.299922 31 C 11.775250 11.141330 5.705404 13.085558 12.508588 32 H 2.753707 3.842854 4.310543 3.980999 4.812572 33 H 4.137417 4.473397 3.607835 5.461303 5.725703 34 H 2.924687 4.164681 4.682057 4.205564 5.163172 35 H 4.574980 3.832638 4.105477 5.597486 4.991546 36 H 3.392014 2.997365 5.355274 4.177792 3.849483 37 H 4.569207 4.624481 4.322824 5.536290 5.579587 38 H 3.998265 2.880393 4.907307 5.047642 4.194138 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638280 7.077430 4.050055 5.152032 43 H 7.568293 8.314295 2.211832 8.912769 9.570695 44 H 5.558709 4.721623 8.034118 6.054348 5.274916 45 H 9.259387 9.532732 2.740657 10.625307 10.872734 46 H 7.287538 6.551017 2.670796 8.552494 7.921242 47 H 11.248263 11.153819 4.655689 12.614230 12.531879 48 H 9.708740 8.758040 4.630041 10.943864 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794286 8.840245 0.000000 24 C 7.829280 2.538729 9.780064 0.000000 25 C 2.089990 7.711085 5.337750 8.006627 0.000000 26 C 8.953570 3.033740 11.087592 1.400236 9.207897 27 C 7.896565 3.763321 9.716037 1.400044 7.711953 28 C 9.981732 4.413859 12.185016 2.421473 10.024063 29 C 9.042148 4.946636 10.945737 2.421408 8.664288 30 C 10.022871 5.209767 12.122490 2.794416 9.778726 31 C 11.253659 6.621352 13.393877 4.229915 10.857591 32 H 4.831872 4.222488 4.841604 5.693524 5.970050 33 H 3.241121 3.836198 6.112125 4.600703 3.883502 34 H 2.645704 4.503993 5.151886 5.938424 4.135604 35 H 6.340305 4.877278 5.742997 4.911789 6.511196 36 H 6.021305 5.792507 4.343431 6.409693 6.494502 37 H 6.910459 4.659538 5.958469 5.393175 7.551615 38 H 3.708023 5.652593 5.092814 5.579114 3.189906 39 H 4.607734 7.257086 3.370056 7.384761 4.200471 40 H 4.708905 8.511655 2.161045 9.969473 6.012567 41 H 5.595785 9.416787 2.143682 9.809145 5.324033 42 H 1.080353 6.922707 4.875022 8.198069 3.149385 43 H 7.616008 1.079835 9.810049 2.943349 8.514813 44 H 3.134032 8.550227 5.900656 8.599102 1.080329 45 H 9.170550 2.746962 11.342242 2.161771 9.649655 46 H 7.207869 4.023326 8.800288 2.145806 6.904937 47 H 10.881942 5.078142 13.181354 3.404477 10.986235 48 H 9.309622 5.884905 11.086394 3.404585 8.693495 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145124 8.074221 7.523539 8.389466 33 H 5.741841 4.807100 6.813704 6.044110 6.944300 34 H 7.004603 6.341953 8.210346 7.650957 8.496079 35 H 6.207000 4.750893 7.156713 5.931131 7.039579 36 H 7.668304 6.413766 8.735329 7.651634 8.729688 37 H 6.494837 5.649317 7.607943 6.895929 7.784564 38 H 6.938036 5.164381 7.776957 6.238532 7.474538 39 H 8.777685 6.964130 9.657513 8.036339 9.329513 40 H 11.147366 10.200570 12.376785 11.527568 12.552410 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254210 8.431746 10.364962 9.635329 10.539073 43 H 2.931798 4.299636 4.260698 5.300785 5.285371 44 H 9.803772 8.154141 10.512496 8.987095 10.140357 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257928 3.317149 0.000000 34 H 9.859973 2.596392 1.778836 0.000000 35 H 8.288805 3.058564 4.272306 4.725599 0.000000 36 H 10.016826 2.494692 4.740903 4.534350 1.776170 37 H 9.103411 2.476313 4.895687 4.856779 1.774556 38 H 8.640477 4.034845 2.565180 3.477635 3.474084 39 H 10.479693 4.295675 4.508388 4.620574 3.509666 40 H 13.911384 4.513899 6.141293 4.680250 6.475771 41 H 12.960236 5.787049 6.573645 6.163895 5.544894 42 H 11.818348 4.753976 3.635544 2.542192 6.738444 43 H 6.625763 5.158462 4.667440 5.278369 5.935438 44 H 11.123763 6.907356 4.773285 5.187206 7.119065 45 H 4.584177 6.831624 6.000076 7.059212 6.641310 46 H 4.599204 5.581947 4.261134 5.806850 3.945461 47 H 2.674588 8.949799 7.729723 9.069281 8.158050 48 H 2.675619 8.054459 6.494118 8.154306 6.174968 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131730 4.675450 2.403588 0.000000 40 H 4.990394 6.194776 6.024044 4.948079 0.000000 41 H 4.508956 6.276577 4.742864 2.495742 4.297129 42 H 6.247710 7.042045 4.524318 5.262445 4.303728 43 H 6.831711 5.626785 6.640850 8.315168 9.350492 44 H 7.181756 8.308142 3.714360 4.576916 6.810720 45 H 7.951011 6.659854 7.492064 9.290215 11.199499 46 H 5.617870 5.090041 4.205337 5.936284 9.431973 47 H 9.705051 8.495834 8.823666 10.718791 13.287660 48 H 7.919588 7.341586 6.292833 8.001162 11.855567 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459955 7.592908 0.000000 44 H 5.556138 4.165025 9.356881 0.000000 45 H 11.634948 9.349053 2.297741 10.327102 0.000000 46 H 8.420655 7.812045 4.764502 7.317569 4.293871 47 H 13.172281 11.218695 4.718790 11.484622 2.456187 48 H 10.454772 9.996601 6.316765 8.893053 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620167820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198727286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3442 2641. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000288 -0.000002476 -0.000001696 2 9 0.000000217 -0.000001816 -0.000000433 3 9 -0.000000190 0.000001418 0.000000084 4 8 -0.000000152 0.000001213 0.000000438 5 7 0.000000215 -0.000000774 0.000002573 6 7 0.000000042 -0.000000211 -0.000001218 7 7 -0.000000259 0.000000208 0.000002972 8 7 0.000000005 -0.000000799 0.000004079 9 7 -0.000000185 0.000001621 -0.000000092 10 6 -0.000000008 0.000000155 0.000000056 11 6 0.000000045 -0.000000331 -0.000001398 12 6 0.000000161 -0.000001003 0.000001145 13 6 -0.000000084 0.000000459 0.000000059 14 6 -0.000000142 0.000000889 -0.000002435 15 6 0.000000157 -0.000001069 -0.000001429 16 6 0.000000064 -0.000000500 -0.000000136 17 6 -0.000000243 0.000001787 0.000000312 18 6 0.000000093 -0.000001057 -0.000001287 19 6 0.000000068 -0.000000217 -0.000000136 20 6 -0.000000289 0.000002157 0.000000320 21 6 0.000000255 -0.000001278 0.000003114 22 6 0.000000365 -0.000002656 -0.000001605 23 6 -0.000000170 0.000001171 0.000000075 24 6 0.000000068 -0.000000533 -0.000001016 25 6 0.000000133 0.000000795 0.000004432 26 6 0.000000175 -0.000001306 -0.000001357 27 6 -0.000000089 0.000000774 -0.000000513 28 6 0.000000093 -0.000000755 -0.000001127 29 6 -0.000000164 0.000001319 -0.000000212 30 6 -0.000000025 0.000000590 -0.000000577 31 6 -0.000000285 0.000001117 -0.000000244 32 1 0.000000139 -0.000001067 -0.000001741 33 1 0.000000166 -0.000001137 0.000001249 34 1 0.000000280 -0.000002024 0.000000780 35 1 -0.000000242 0.000001685 -0.000002110 36 1 -0.000000199 0.000001343 -0.000002424 37 1 -0.000000106 0.000000558 -0.000003441 38 1 -0.000000179 0.000001377 0.000001466 39 1 -0.000000339 0.000002577 0.000000497 40 1 0.000000128 -0.000001003 -0.000000350 41 1 -0.000000437 0.000003183 0.000000511 42 1 0.000000338 -0.000002262 0.000002739 43 1 0.000000455 -0.000003362 -0.000001677 44 1 -0.000000130 0.000001216 0.000004962 45 1 0.000000306 -0.000002336 -0.000001831 46 1 -0.000000182 0.000001347 -0.000000226 47 1 0.000000170 -0.000001348 -0.000001372 48 1 -0.000000329 0.000002357 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000049 Search for a local minimum. Step number 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 29 33 DE= -1.23D-11 DEPred=-1.60D-12 R= 7.66D+00 Trust test= 7.66D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00300 0.00357 0.00455 0.00585 Eigenvalues --- 0.00754 0.01010 0.01217 0.01489 0.01509 Eigenvalues --- 0.01669 0.01809 0.01916 0.02089 0.02101 Eigenvalues --- 0.02148 0.02157 0.02167 0.02192 0.02202 Eigenvalues --- 0.02209 0.02215 0.02218 0.02245 0.02257 Eigenvalues --- 0.02268 0.02276 0.02287 0.02314 0.02472 Eigenvalues --- 0.02510 0.02564 0.02833 0.02981 0.03883 Eigenvalues --- 0.04907 0.05093 0.05225 0.05532 0.05622 Eigenvalues --- 0.05687 0.05925 0.06444 0.06545 0.06857 Eigenvalues --- 0.07758 0.08266 0.08428 0.09330 0.12360 Eigenvalues --- 0.14126 0.15004 0.15524 0.15929 0.15979 Eigenvalues --- 0.15999 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16025 0.16050 0.16111 0.16365 0.17211 Eigenvalues --- 0.17648 0.19309 0.20227 0.21735 0.21995 Eigenvalues --- 0.22714 0.22811 0.23264 0.23996 0.24062 Eigenvalues --- 0.24229 0.24672 0.24849 0.24934 0.25099 Eigenvalues --- 0.25232 0.25477 0.25900 0.26523 0.27407 Eigenvalues --- 0.27798 0.28782 0.29565 0.30960 0.31500 Eigenvalues --- 0.32502 0.32755 0.32937 0.34351 0.34504 Eigenvalues --- 0.34556 0.34701 0.34704 0.34879 0.34943 Eigenvalues --- 0.35488 0.35493 0.35533 0.35598 0.35641 Eigenvalues --- 0.35691 0.35728 0.35999 0.36053 0.36182 Eigenvalues --- 0.36268 0.39882 0.41801 0.41995 0.42577 Eigenvalues --- 0.42894 0.43395 0.44043 0.45630 0.46282 Eigenvalues --- 0.46666 0.46775 0.47274 0.47763 0.47836 Eigenvalues --- 0.48064 0.48817 0.49717 0.50018 0.52012 Eigenvalues --- 0.52641 0.53639 0.54958 0.56190 0.61070 Eigenvalues --- 0.63803 0.65388 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.02416283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93215140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09640 A82 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12241 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36227 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 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-0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.406808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710295 2.595262 2 9 0 -3.549844 -0.978269 1.772315 3 9 0 -6.993171 -0.952025 -1.392070 4 8 0 -0.814879 0.230127 -1.271327 5 7 0 -2.110129 2.017350 0.699260 6 7 0 1.553255 -1.056705 0.251091 7 7 0 -1.842842 2.724453 -0.423155 8 7 0 -3.649964 3.570785 0.627769 9 7 0 8.624560 1.003957 -1.667042 10 6 0 -1.512285 -0.225086 -0.138754 11 6 0 -0.879968 -1.585506 0.283933 12 6 0 -1.358447 0.815110 0.998576 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816988 -2.562773 -0.894342 15 6 0 0.486864 -1.414880 0.895942 16 6 0 -3.943201 -0.794333 0.490839 17 6 0 -3.470587 -0.256766 -1.768122 18 6 0 2.655289 -0.987975 1.077175 19 6 0 -5.286949 -0.974773 0.214082 20 6 0 -4.810322 -0.427854 -2.099025 21 6 0 -3.193816 2.528144 1.301907 22 6 0 2.412475 -1.306109 2.384755 23 6 0 -5.696808 -0.783874 -1.096167 24 6 0 3.949640 -0.574726 0.501317 25 6 0 -2.793081 3.643557 -0.419524 26 6 0 5.148121 -0.723134 1.210033 27 6 0 3.983994 -0.018764 -0.783148 28 6 0 6.352238 -0.316837 0.657979 29 6 0 5.183034 0.389001 -1.346164 30 6 0 6.372932 0.242739 -0.624808 31 6 0 7.618211 0.663556 -1.201743 32 1 0 -1.533993 -2.002951 1.054638 33 1 0 -0.303044 1.077078 1.095237 34 1 0 -1.721757 0.427232 1.949176 35 1 0 -0.154803 -2.176415 -1.669799 36 1 0 -1.811683 -2.712792 -1.320760 37 1 0 -0.436237 -3.529544 -0.556747 38 1 0 -1.005267 1.178587 -1.369869 39 1 0 -2.756039 0.015009 -2.535245 40 1 0 -5.984595 -1.252124 0.993818 41 1 0 -5.164880 -0.289030 -3.112985 42 1 0 -3.601890 2.117687 2.214136 43 1 0 3.096829 -1.312748 3.220015 44 1 0 -2.862599 4.390575 -1.196854 45 1 0 5.149729 -1.170930 2.197660 46 1 0 3.056706 0.090714 -1.332897 47 1 0 7.276215 -0.436364 1.212100 48 1 0 5.202003 0.821256 -2.340165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603179 4.266616 6.291531 0.000000 5 N 5.071048 3.492558 6.085635 2.958894 0.000000 6 N 2.560267 5.325589 8.703582 3.095440 4.803234 7 N 5.961668 4.630777 6.401654 2.828033 1.353237 8 N 7.154701 4.691897 5.976001 4.775382 2.188461 9 N 9.349832 12.805253 15.742141 9.479368 11.039017 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116449 6.370364 2.391567 3.829669 12 C 3.661398 2.935490 6.370877 2.406270 1.449137 13 C 5.012193 2.370434 4.133247 2.419189 2.855184 14 C 3.922270 4.134032 6.402147 2.818229 5.018896 15 C 1.745966 4.153755 7.835826 3.016229 4.308511 16 C 5.231402 1.353049 3.587831 3.733785 3.362909 17 C 6.247530 3.614075 3.610180 2.745296 3.620832 18 C 2.535068 6.243957 9.959481 4.363634 5.646593 19 C 6.538404 2.333588 2.343382 4.863911 4.390943 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937414 3.555696 5.814137 4.190675 1.341071 22 C 1.716225 6.002650 10.141793 5.113000 5.860053 23 C 7.493173 3.588235 1.340296 4.989199 4.892308 24 C 3.982659 7.617122 11.111813 5.146911 6.593848 25 C 7.096608 5.170892 6.301268 4.036131 2.088695 26 C 4.708262 8.719854 12.419111 6.528646 7.775174 27 C 4.968185 8.013099 11.033582 4.830057 6.594060 28 C 6.082092 9.986515 13.516883 7.442376 8.778485 29 C 6.286815 9.373233 12.249916 6.000484 7.747613 30 C 6.761082 10.280981 13.441313 7.216840 8.767254 31 C 8.192486 11.673306 14.701661 8.444508 10.004358 32 H 2.777006 2.372486 6.073998 3.303615 4.076892 33 H 3.338419 3.901871 7.420361 2.565137 2.075203 34 H 3.336907 2.312708 6.391720 3.351554 2.059514 35 H 4.386453 4.980965 6.952665 2.527038 5.198404 36 H 4.789862 3.949289 5.472953 3.107544 5.152067 37 H 3.830234 4.650600 7.094699 3.845662 5.928533 38 H 5.213111 4.582600 6.355706 0.972386 2.491092 39 H 6.453392 4.491303 4.493918 2.326342 3.858574 40 H 6.945160 2.570810 2.607632 5.835573 5.078160 41 H 8.347630 5.191295 2.596876 4.752235 5.402232 42 H 5.814304 3.127756 5.824830 4.845489 2.128442 43 H 2.453392 6.810726 11.099980 6.152567 6.675041 44 H 8.044158 6.173552 6.755968 4.637675 3.129481 45 H 4.442691 8.712095 12.664284 7.040836 8.069440 46 H 4.894768 7.377776 10.104001 3.874584 5.876885 47 H 6.784171 10.854081 14.514234 8.489842 9.715306 48 H 7.107573 9.835935 12.359842 6.139603 8.008497 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973452 2.255307 0.000000 9 N 7.611104 10.680536 12.748282 0.000000 10 C 3.200173 2.981599 4.423332 10.324816 0.000000 11 C 2.490238 4.472454 5.863312 10.042294 1.558599 12 C 3.541247 2.429310 3.603095 10.334486 1.548934 13 C 4.650010 3.362067 4.201283 11.772551 1.536012 14 C 3.032872 5.406400 6.925540 10.122325 2.553259 15 C 1.296654 4.929668 6.483990 8.868018 2.546135 16 C 5.507936 4.198660 4.377098 12.877846 2.574837 17 C 5.473218 3.653240 4.519139 12.161094 2.547703 18 C 1.378991 6.022151 7.793618 6.865181 4.407852 19 C 6.840795 5.094331 4.849015 14.176885 3.864532 20 C 6.812754 4.642362 4.977042 13.517868 3.841982 21 C 6.040698 2.199887 1.322736 12.280546 3.533175 22 C 2.313651 6.499039 7.976482 7.768106 4.789619 23 C 7.379224 5.254936 5.111221 14.443815 4.328870 24 C 2.457148 6.729939 8.657669 5.389703 5.510405 25 C 6.436833 1.322013 1.355127 11.785003 4.084809 26 C 3.735492 7.964090 9.807297 4.831773 6.813831 27 C 2.838215 6.450337 8.552945 4.833433 5.537770 28 C 4.872699 8.807817 10.731196 3.509084 7.905310 29 C 4.220969 7.461181 9.593853 3.510731 6.830976 30 C 5.068041 8.584784 10.635004 2.595290 7.914023 31 C 6.469445 9.714166 11.780105 1.159791 9.235020 32 H 3.327487 4.962621 5.977130 10.938246 2.141368 33 H 2.951518 2.718517 4.199878 9.345461 2.163477 34 H 3.976338 3.304518 3.917400 10.975240 2.197464 35 H 2.803753 5.331239 7.108114 9.337664 2.827462 36 H 4.066466 5.510925 6.830767 11.083740 2.770461 37 H 3.274999 6.411620 7.883260 10.192322 3.500291 38 H 3.764316 1.996873 4.087492 9.635993 1.934686 39 H 5.242352 3.554707 4.842241 11.456431 2.710671 40 H 7.576874 5.913974 5.370748 15.019903 4.726424 41 H 7.552461 5.229934 5.584477 13.925200 4.710795 42 H 6.364419 3.227649 2.151828 12.875947 3.923153 43 H 3.355993 7.346566 8.722835 7.733450 5.805882 44 H 7.160249 2.101065 2.149709 11.985202 4.924149 45 H 4.091063 8.422513 10.118449 5.633872 7.122912 46 H 2.466973 5.636469 7.806057 5.652138 4.733010 47 H 5.836149 9.788872 11.652471 3.490274 8.894222 48 H 4.853319 7.544994 9.732722 3.492902 7.143018 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909785 3.078676 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849587 4.491622 17 C 3.561991 3.642070 1.394810 3.622533 4.909163 18 C 3.672100 4.400838 5.887072 4.292270 2.217467 19 C 4.449646 4.387737 2.448793 4.871437 5.830570 20 C 4.739866 4.801619 2.438290 4.685708 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409220 22 C 3.915571 4.543227 6.178598 4.770861 2.436467 23 C 5.074370 5.076030 2.792961 5.197870 6.527210 24 C 4.939033 5.509509 7.016597 5.349855 3.585025 25 C 5.612303 3.474089 4.081518 6.530615 6.170598 26 C 6.159481 6.689270 8.322421 6.587503 4.722762 27 C 5.220294 5.693115 7.001651 5.434499 4.122912 28 C 7.352159 7.800767 9.418734 7.671489 5.972012 29 C 6.581481 6.962065 8.269279 6.702043 5.507725 30 C 7.534777 7.920682 9.396836 7.722597 6.301284 31 C 8.915412 9.243633 10.698157 9.036387 7.718568 32 H 1.093615 2.824080 2.632000 2.150819 2.110657 33 H 2.842606 1.091717 3.462004 4.179843 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062790 35 H 2.166128 4.185476 3.545710 1.090457 2.752217 36 H 2.171153 4.246273 2.708449 1.092590 3.446978 37 H 2.164007 4.705903 4.020405 1.092515 2.726578 38 H 3.223503 2.422063 2.716987 3.776156 3.753189 39 H 3.745538 3.883467 2.129416 3.619039 4.932955 40 H 5.164522 5.067023 3.424223 5.655715 6.474245 41 H 5.619641 5.710779 3.422446 5.384834 7.020060 42 H 4.984794 2.864843 3.749560 6.270967 5.561886 43 H 4.950747 5.414060 7.177972 5.814505 3.496235 44 H 6.468160 4.457167 4.879809 7.254315 7.021539 45 H 6.339674 6.909306 8.604575 6.862901 4.847297 46 H 4.573976 5.045205 6.138862 4.715807 3.720030 47 H 8.288869 8.727495 10.410891 8.628943 6.866785 48 H 7.047607 7.361164 8.504325 7.054808 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627320 6.793875 0.000000 19 C 1.383766 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501180 4.154204 6.828296 4.223150 4.787208 22 C 6.651575 7.277219 1.367456 8.006418 8.546603 23 C 2.365129 2.384413 8.632647 1.386066 1.385038 24 C 7.895903 7.766029 1.475713 9.249709 9.138944 25 C 4.674013 4.182135 7.305883 5.286757 4.844211 26 C 9.120003 9.130664 2.510379 10.485510 10.497983 27 C 8.066287 7.523137 2.483068 9.373303 8.901623 28 C 10.307862 10.118175 3.780685 11.666216 11.498528 29 C 9.384191 8.687935 3.762728 10.673087 10.054910 30 C 10.427982 9.922275 4.269927 11.753251 11.299920 31 C 11.775251 11.141329 5.705402 13.085558 12.508587 32 H 2.753709 3.842854 4.310542 3.981000 4.812573 33 H 4.137417 4.473399 3.607840 5.461303 5.725705 34 H 2.924685 4.164681 4.682064 4.205563 5.163172 35 H 4.574984 3.832642 4.105469 5.597488 4.991549 36 H 3.392012 2.997358 5.355270 4.177789 3.849478 37 H 4.569203 4.624476 4.322824 5.536283 5.579581 38 H 3.998263 2.880390 4.907310 5.047639 4.194135 39 H 3.349862 1.083013 6.583162 3.865743 2.146275 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838669 2.163406 8.899495 3.399195 1.083097 42 H 3.400898 4.638281 7.077436 4.050055 5.152034 43 H 7.568301 8.314298 2.211832 8.912777 9.570699 44 H 5.558712 4.721628 8.034121 6.054351 5.274922 45 H 9.259397 9.532731 2.740654 10.625314 10.872731 46 H 7.287526 6.551009 2.670796 8.552484 7.921237 47 H 11.248274 11.153821 4.655688 12.614238 12.531880 48 H 9.708732 8.758035 4.630041 10.943857 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794287 8.840249 0.000000 24 C 7.829285 2.538728 9.780064 0.000000 25 C 2.089990 7.711094 5.337754 8.006630 0.000000 26 C 8.953612 3.033742 11.087593 1.400236 9.207938 27 C 7.896528 3.763315 9.716033 1.400044 7.711910 28 C 9.981769 4.413859 12.185017 2.421472 10.024100 29 C 9.042114 4.946630 10.945734 2.421408 8.664248 30 C 10.022873 5.209763 12.122489 2.794415 9.778727 31 C 11.253660 6.621347 13.393876 4.229914 10.857590 32 H 4.831871 4.222488 4.841605 5.693524 5.970051 33 H 3.241121 3.836206 6.112126 4.600708 3.883503 34 H 2.645704 4.504006 5.151885 5.938430 4.135604 35 H 6.340309 4.877269 5.742999 4.911782 6.511203 36 H 6.021302 5.792504 4.343427 6.409690 6.494500 37 H 6.910457 4.659534 5.958463 5.393178 7.551617 38 H 3.708023 5.652599 5.092810 5.579117 3.189908 39 H 4.607736 7.257085 3.370056 7.384756 4.200477 40 H 4.708906 8.511662 2.161045 9.969476 6.012569 41 H 5.595788 9.416788 2.143682 9.809142 5.324041 42 H 1.080353 6.922721 4.875023 8.198075 3.149384 43 H 7.616023 1.079835 9.810055 2.943345 8.514824 44 H 3.134032 8.550235 5.900661 8.599104 1.080329 45 H 9.170619 2.746969 11.342242 2.161771 9.649723 46 H 7.207793 4.023318 8.800281 2.145806 6.904849 47 H 10.882000 5.078144 13.181357 3.404476 10.986294 48 H 9.309561 5.884898 11.086390 3.404585 8.693423 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721332 2.454063 2.454858 1.435499 32 H 6.805345 6.145131 8.074215 7.523545 8.389465 33 H 5.741876 4.807067 6.813734 6.044083 6.944303 34 H 7.004634 6.341931 8.210372 7.650938 8.496083 35 H 6.206968 4.750921 7.156686 5.931155 7.039577 36 H 7.668280 6.413789 8.735308 7.651655 8.729687 37 H 6.494806 5.649361 7.607920 6.895969 7.784571 38 H 6.938056 5.164360 7.776975 6.238516 7.474540 39 H 8.777682 6.964125 9.657510 8.036334 9.329509 40 H 11.147374 10.200566 12.376793 11.527564 12.552412 41 H 11.190841 9.444738 12.118785 10.519539 11.815029 42 H 9.254252 8.431712 10.364998 9.635298 10.539075 43 H 2.931803 4.299624 4.260698 5.300772 5.285363 44 H 9.803813 8.154094 10.512533 8.987052 10.140356 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391587 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257930 3.317147 0.000000 34 H 9.859976 2.596390 1.778836 0.000000 35 H 8.288803 3.058564 4.272308 4.725601 0.000000 36 H 10.016825 2.494694 4.740901 4.534348 1.776170 37 H 9.103420 2.476311 4.895688 4.856777 1.774557 38 H 8.640480 4.034844 2.565184 3.477636 3.474088 39 H 10.479690 4.295674 4.508389 4.620573 3.509667 40 H 13.911385 4.513901 6.141294 4.680249 6.475774 41 H 12.960234 5.787050 6.573647 6.163895 5.544896 42 H 11.818349 4.753976 3.635544 2.542192 6.738447 43 H 6.625753 5.158464 4.667450 5.278383 5.935429 44 H 11.123761 6.907357 4.773286 5.187206 7.119072 45 H 4.584178 6.831609 6.000134 7.059262 6.641257 46 H 4.599204 5.581960 4.261065 5.806802 3.945525 47 H 2.674588 8.949791 7.729769 9.069320 8.158011 48 H 2.675619 8.054469 6.494073 8.154272 6.175013 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811597 0.000000 39 H 3.131722 4.675446 2.403584 0.000000 40 H 4.990392 6.194769 6.024042 4.948079 0.000000 41 H 4.508949 6.276571 4.742861 2.495744 4.297129 42 H 6.247708 7.042043 4.524318 5.262446 4.303729 43 H 6.831709 5.626782 6.640857 8.315168 9.350502 44 H 7.181754 8.308144 3.714361 4.576923 6.810723 45 H 7.950966 6.659792 7.492094 9.290210 11.199508 46 H 5.617918 5.090121 4.205289 5.936276 9.431964 47 H 9.705019 8.495794 8.823694 10.718790 13.287671 48 H 7.919626 7.341648 6.292803 8.001158 11.855561 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459958 7.592925 0.000000 44 H 5.556146 4.165024 9.356890 0.000000 45 H 11.634941 9.349123 2.297763 10.327171 0.000000 46 H 8.420653 7.811976 4.764486 7.317478 4.293871 47 H 13.172278 11.218753 4.718796 11.484683 2.456189 48 H 10.454771 9.996546 6.316750 8.892975 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618057031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196616468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2106 1069. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2803 2461. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000551 -0.000002875 -0.000001680 2 9 0.000000359 -0.000001835 -0.000000151 3 9 -0.000000296 0.000001499 0.000000047 4 8 -0.000000325 0.000001529 0.000000605 5 7 -0.000000150 -0.000000442 0.000002312 6 7 -0.000000302 -0.000000301 -0.000001105 7 7 -0.000000163 0.000000507 0.000003263 8 7 0.000000396 -0.000000679 0.000004331 9 7 -0.000000386 0.000001528 -0.000000050 10 6 -0.000000064 0.000000044 -0.000000067 11 6 0.000000074 -0.000000183 -0.000001514 12 6 0.000000192 -0.000001182 0.000001059 13 6 -0.000000043 0.000000436 0.000000505 14 6 -0.000000177 0.000001076 -0.000002140 15 6 0.000000213 -0.000000936 -0.000001756 16 6 0.000000303 -0.000000379 -0.000000714 17 6 -0.000000248 0.000001836 0.000000245 18 6 0.000000632 -0.000001217 -0.000001025 19 6 -0.000000405 -0.000000209 -0.000000454 20 6 -0.000000229 0.000002152 0.000000303 21 6 0.000000083 -0.000001484 0.000003392 22 6 0.000000133 -0.000002317 -0.000001761 23 6 0.000000004 0.000000976 0.000000426 24 6 -0.000000053 -0.000000649 -0.000001201 25 6 0.000000247 0.000000295 0.000003696 26 6 -0.000000082 -0.000001261 -0.000001496 27 6 -0.000000135 0.000000580 -0.000000046 28 6 0.000000168 -0.000000585 -0.000001439 29 6 -0.000000122 0.000001341 -0.000000277 30 6 -0.000000214 0.000000379 -0.000000276 31 6 0.000000321 0.000001376 -0.000000403 32 1 0.000000039 -0.000001167 -0.000001674 33 1 0.000000174 -0.000001108 0.000001186 34 1 0.000000285 -0.000001994 0.000000791 35 1 -0.000000257 0.000001672 -0.000002098 36 1 -0.000000252 0.000001295 -0.000002465 37 1 -0.000000026 0.000000489 -0.000003502 38 1 -0.000000024 0.000001385 0.000001401 39 1 -0.000000459 0.000002573 0.000000457 40 1 0.000000205 -0.000000970 -0.000000359 41 1 -0.000000397 0.000003199 0.000000570 42 1 0.000000307 -0.000002397 0.000002837 43 1 0.000000385 -0.000003305 -0.000001639 44 1 -0.000000192 0.000001253 0.000004996 45 1 0.000000318 -0.000002269 -0.000001739 46 1 -0.000000262 0.000001304 -0.000000284 47 1 0.000000151 -0.000001280 -0.000001367 48 1 -0.000000278 0.000002300 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000098 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 29 34 DE= 3.46D-11 DEPred=-2.41D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00304 0.00354 0.00438 0.00589 Eigenvalues --- 0.00751 0.00995 0.01210 0.01488 0.01515 Eigenvalues --- 0.01680 0.01813 0.01925 0.02089 0.02100 Eigenvalues --- 0.02148 0.02155 0.02167 0.02193 0.02202 Eigenvalues --- 0.02209 0.02214 0.02219 0.02246 0.02256 Eigenvalues --- 0.02267 0.02277 0.02287 0.02326 0.02464 Eigenvalues --- 0.02505 0.02554 0.02791 0.02902 0.03879 Eigenvalues --- 0.04907 0.05109 0.05229 0.05562 0.05622 Eigenvalues --- 0.05688 0.05910 0.06462 0.06523 0.06855 Eigenvalues --- 0.07811 0.08261 0.08425 0.09332 0.12415 Eigenvalues --- 0.14570 0.15008 0.15388 0.15928 0.15983 Eigenvalues --- 0.15999 0.16001 0.16006 0.16006 0.16015 Eigenvalues --- 0.16025 0.16055 0.16121 0.16425 0.17210 Eigenvalues --- 0.17615 0.19313 0.20072 0.21925 0.22059 Eigenvalues --- 0.22726 0.22940 0.23247 0.23998 0.24048 Eigenvalues --- 0.24244 0.24729 0.24854 0.24947 0.25106 Eigenvalues --- 0.25239 0.25616 0.25897 0.26506 0.27645 Eigenvalues --- 0.27856 0.28933 0.29671 0.30816 0.31503 Eigenvalues --- 0.32553 0.32812 0.33168 0.34399 0.34508 Eigenvalues --- 0.34550 0.34703 0.34705 0.34864 0.34980 Eigenvalues --- 0.35482 0.35489 0.35517 0.35605 0.35658 Eigenvalues --- 0.35708 0.35740 0.36005 0.36060 0.36199 Eigenvalues --- 0.36291 0.40186 0.41795 0.41998 0.42650 Eigenvalues --- 0.42928 0.43312 0.44411 0.45811 0.46446 Eigenvalues --- 0.46659 0.46817 0.47252 0.47762 0.47852 Eigenvalues --- 0.48063 0.49169 0.49789 0.50044 0.51965 Eigenvalues --- 0.52708 0.53606 0.54913 0.56170 0.61304 Eigenvalues --- 0.63755 0.65354 1.28259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.05402435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54324 0.45676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 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2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.902769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710309 2.595256 2 9 0 -3.549843 -0.978273 1.772313 3 9 0 -6.993174 -0.952018 -1.392067 4 8 0 -0.814879 0.230128 -1.271328 5 7 0 -2.110124 2.017347 0.699263 6 7 0 1.553254 -1.056709 0.251089 7 7 0 -1.842836 2.724451 -0.423150 8 7 0 -3.649952 3.570789 0.627779 9 7 0 8.624555 1.003965 -1.667043 10 6 0 -1.512285 -0.225088 -0.138756 11 6 0 -0.879970 -1.585509 0.283927 12 6 0 -1.358444 0.815105 0.998577 13 6 0 -2.998291 -0.432516 -0.467529 14 6 0 -0.816992 -2.562773 -0.894351 15 6 0 0.486863 -1.414888 0.895937 16 6 0 -3.943201 -0.794333 0.490838 17 6 0 -3.470589 -0.256762 -1.768122 18 6 0 2.655288 -0.987980 1.077174 19 6 0 -5.286949 -0.974772 0.214083 20 6 0 -4.810324 -0.427849 -2.099024 21 6 0 -3.193807 2.528145 1.301914 22 6 0 2.412471 -1.306118 2.384753 23 6 0 -5.696809 -0.783870 -1.096165 24 6 0 3.949638 -0.574727 0.501318 25 6 0 -2.793071 3.643559 -0.419516 26 6 0 5.148115 -0.723104 1.210046 27 6 0 3.983995 -0.018793 -0.783159 28 6 0 6.352232 -0.316804 0.657992 29 6 0 5.183035 0.388974 -1.346175 30 6 0 6.372930 0.242743 -0.624808 31 6 0 7.618208 0.663563 -1.201742 32 1 0 -1.533995 -2.002956 1.054631 33 1 0 -0.303040 1.077072 1.095236 34 1 0 -1.721753 0.427226 1.949176 35 1 0 -0.154811 -2.176410 -1.669810 36 1 0 -1.811687 -2.712795 -1.320765 37 1 0 -0.436235 -3.529544 -0.556760 38 1 0 -1.005263 1.178589 -1.369866 39 1 0 -2.756042 0.015015 -2.535245 40 1 0 -5.984594 -1.252124 0.993819 41 1 0 -5.164883 -0.289022 -3.112983 42 1 0 -3.601881 2.117686 2.214143 43 1 0 3.096824 -1.312760 3.220014 44 1 0 -2.862588 4.390579 -1.196844 45 1 0 5.149721 -1.170875 2.197684 46 1 0 3.056710 0.090662 -1.332918 47 1 0 7.276205 -0.436305 1.212124 48 1 0 5.202006 0.821207 -2.340185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603181 4.266616 6.291531 0.000000 5 N 5.071049 3.492559 6.085636 2.958892 0.000000 6 N 2.560267 5.325586 8.703582 3.095441 4.803230 7 N 5.961668 4.630777 6.401657 2.828030 1.353237 8 N 7.154701 4.691901 5.976010 4.775381 2.188460 9 N 9.349834 12.805249 15.742139 9.479364 11.039008 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116448 6.370363 2.391567 3.829668 12 C 3.661398 2.935490 6.370878 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855184 14 C 3.922270 4.134031 6.402146 2.818229 5.018895 15 C 1.745966 4.153753 7.835825 3.016231 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362909 17 C 6.247530 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243954 9.959480 4.363635 5.646588 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394973 4.108410 2.353587 4.132988 4.593525 21 C 5.937414 3.555699 5.814143 4.190675 1.341071 22 C 1.716224 6.002645 10.141790 5.113000 5.860048 23 C 7.493171 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617118 11.111812 5.146910 6.593841 25 C 7.096608 5.170894 6.301274 4.036129 2.088695 26 C 4.708263 8.719847 12.419110 6.528642 7.775153 27 C 4.968186 8.013099 11.033581 4.830059 6.594068 28 C 6.082093 9.986507 13.516881 7.442371 8.778464 29 C 6.286816 9.373232 12.249915 6.000484 7.747618 30 C 6.761083 10.280976 13.441312 7.216838 8.767245 31 C 8.192488 11.673302 14.701659 8.444505 10.004349 32 H 2.777006 2.372485 6.073997 3.303616 4.076893 33 H 3.338422 3.901871 7.420362 2.565136 2.075202 34 H 3.336907 2.312708 6.391721 3.351554 2.059514 35 H 4.386456 4.980962 6.952660 2.527035 5.198400 36 H 4.789860 3.949289 5.472953 3.107549 5.152069 37 H 3.830233 4.650604 7.094703 3.845661 5.928533 38 H 5.213111 4.582601 6.355711 0.972386 2.491090 39 H 6.453393 4.491303 4.493917 2.326343 3.858574 40 H 6.945156 2.570809 2.607633 5.835573 5.078161 41 H 8.347629 5.191295 2.596876 4.752235 5.402232 42 H 5.814303 3.127760 5.824835 4.845489 2.128442 43 H 2.453391 6.810719 11.099977 6.152567 6.675036 44 H 8.044159 6.173555 6.755975 4.637673 3.129481 45 H 4.442692 8.712086 12.664285 7.040832 8.069411 46 H 4.894770 7.377779 10.104002 3.874591 5.876909 47 H 6.784172 10.854071 14.514233 8.489836 9.715278 48 H 7.107574 9.835936 12.359841 6.139605 8.008511 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611104 10.680526 12.748267 0.000000 10 C 3.200172 2.981598 4.423333 10.324813 0.000000 11 C 2.490238 4.472453 5.863313 10.042294 1.558599 12 C 3.541244 2.429310 3.603095 10.334479 1.548933 13 C 4.650010 3.362066 4.201287 11.772547 1.536012 14 C 3.032875 5.406397 6.925542 10.122326 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507934 4.198661 4.377104 12.877842 2.574836 17 C 5.473218 3.653240 4.519143 12.161092 2.547703 18 C 1.378992 6.022146 7.793611 6.865182 4.407851 19 C 6.840794 5.094333 4.849023 14.176882 3.864532 20 C 6.812755 4.642363 4.977049 13.517866 3.841982 21 C 6.040695 2.199888 1.322737 12.280534 3.533176 22 C 2.313651 6.499035 7.976475 7.768109 4.789617 23 C 7.379224 5.254938 5.111229 14.443813 4.328870 24 C 2.457148 6.729931 8.657659 5.389704 5.510403 25 C 6.436829 1.322013 1.355127 11.784989 4.084809 26 C 3.735494 7.964067 9.807269 4.831774 6.813825 27 C 2.838211 6.450346 8.552953 4.833434 5.537771 28 C 4.872701 8.807794 10.731168 3.509084 7.905304 29 C 4.220966 7.461186 9.593857 3.510731 6.830976 30 C 5.068041 8.584774 10.634990 2.595290 7.914020 31 C 6.469445 9.714156 11.780091 1.159790 9.235017 32 H 3.327487 4.962621 5.977132 10.938246 2.141369 33 H 2.951513 2.718516 4.199876 9.345453 2.163476 34 H 3.976334 3.304518 3.917400 10.975234 2.197464 35 H 2.803760 5.331232 7.108110 9.337669 2.827458 36 H 4.066469 5.510928 6.830773 11.083743 2.770464 37 H 3.274997 6.411617 7.883263 10.192319 3.500292 38 H 3.764314 1.996870 4.087492 9.635985 1.934687 39 H 5.242355 3.554706 4.842244 11.456430 2.710672 40 H 7.576872 5.913976 5.370756 15.019899 4.726423 41 H 7.552462 5.229934 5.584483 13.925199 4.710794 42 H 6.364415 3.227649 2.151829 12.875935 3.923153 43 H 3.355993 7.346561 8.722827 7.733456 5.805881 44 H 7.160245 2.101066 2.149709 11.985187 4.924150 45 H 4.091069 8.422482 10.118410 5.633872 7.122906 46 H 2.466965 5.636496 7.806083 5.652138 4.733016 47 H 5.836151 9.788842 11.652432 3.490276 8.894214 48 H 4.853314 7.545009 9.732738 3.492902 7.143020 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849586 4.491621 17 C 3.561991 3.642070 1.394810 3.622532 4.909163 18 C 3.672101 4.400833 5.887071 4.292273 2.217468 19 C 4.449645 4.387738 2.448794 4.871436 5.830569 20 C 4.739865 4.801619 2.438290 4.685707 6.164757 21 C 4.828280 2.528849 3.454659 6.032435 5.409219 22 C 3.915571 4.543222 6.178596 4.770863 2.436467 23 C 5.074369 5.076030 2.792961 5.197869 6.527209 24 C 4.939033 5.509503 7.016595 5.349857 3.585025 25 C 5.612303 3.474089 4.081520 6.530614 6.170597 26 C 6.159484 6.689254 8.322418 6.587516 4.722764 27 C 5.220290 5.693121 7.001651 5.434489 4.122909 28 C 7.352161 7.800752 9.418729 7.671500 5.972014 29 C 6.581477 6.962068 8.269278 6.702035 5.507723 30 C 7.534777 7.920676 9.396834 7.722600 6.301284 31 C 8.915412 9.243627 10.698154 9.036389 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062789 35 H 2.166128 4.185473 3.545706 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619039 4.932957 40 H 5.164521 5.067023 3.424223 5.655714 6.474243 41 H 5.619640 5.710779 3.422446 5.384833 7.020060 42 H 4.984795 2.864843 3.749562 6.270968 5.561885 43 H 4.950746 5.414056 7.177969 5.814506 3.496235 44 H 6.468160 4.457167 4.879811 7.254314 7.021538 45 H 6.339682 6.909283 8.604571 6.862924 4.847302 46 H 4.573969 5.045223 6.138864 4.715785 3.720025 47 H 8.288873 8.727474 10.410885 8.628959 6.866787 48 H 7.047601 7.361173 8.504325 7.054792 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793876 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154207 6.828290 4.223156 4.787212 22 C 6.651572 7.277218 1.367456 8.006414 8.546601 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766029 1.475713 9.249707 9.138943 25 C 4.674017 4.182137 7.305877 5.286762 4.844215 26 C 9.119998 9.130663 2.510379 10.485506 10.497982 27 C 8.066286 7.523138 2.483068 9.373302 8.901623 28 C 10.307856 10.118173 3.780686 11.666212 11.498527 29 C 9.384189 8.687935 3.762728 10.673086 10.054910 30 C 10.427979 9.922274 4.269927 11.753248 11.299919 31 C 11.775248 11.141328 5.705403 13.085556 12.508585 32 H 2.753708 3.842853 4.310542 3.980998 4.812571 33 H 4.137417 4.473398 3.607835 5.461304 5.725704 34 H 2.924686 4.164681 4.682059 4.205564 5.163172 35 H 4.574979 3.832636 4.105477 5.597484 4.991543 36 H 3.392013 2.997362 5.355274 4.177789 3.849479 37 H 4.569207 4.624478 4.322824 5.536288 5.579583 38 H 3.998265 2.880395 4.907306 5.047643 4.194140 39 H 3.349861 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400902 4.638284 7.077430 4.050061 5.152037 43 H 7.568297 8.314297 2.211832 8.912772 9.570696 44 H 5.558715 4.721631 8.034115 6.054356 5.274927 45 H 9.259392 9.532731 2.740656 10.625310 10.872732 46 H 7.287528 6.551010 2.670796 8.552486 7.921238 47 H 11.248267 11.153819 4.655689 12.614233 12.531878 48 H 9.708732 8.758035 4.630040 10.943857 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794293 8.840247 0.000000 24 C 7.829276 2.538728 9.780063 0.000000 25 C 2.089990 7.711089 5.337760 8.006621 0.000000 26 C 8.953587 3.033742 11.087591 1.400236 9.207912 27 C 7.896535 3.763317 9.716033 1.400044 7.711918 28 C 9.981744 4.413860 12.185015 2.421472 10.024074 29 C 9.042118 4.946633 10.945733 2.421408 8.664253 30 C 10.022862 5.209765 12.122488 2.794416 9.778714 31 C 11.253649 6.621350 13.393875 4.229915 10.857577 32 H 4.831873 4.222488 4.841603 5.693524 5.970052 33 H 3.241120 3.836202 6.112126 4.600701 3.883501 34 H 2.645704 4.504000 5.151886 5.938423 4.135604 35 H 6.340306 4.877276 5.742994 4.911790 6.511198 36 H 6.021307 5.792505 4.343428 6.409694 6.494505 37 H 6.910461 4.659534 5.958466 5.393177 7.551617 38 H 3.708023 5.652596 5.092815 5.579111 3.189906 39 H 4.607738 7.257086 3.370056 7.384758 4.200478 40 H 4.708911 8.511657 2.161045 9.969472 6.012574 41 H 5.595791 9.416787 2.143682 9.809142 5.324044 42 H 1.080353 6.922714 4.875028 8.198066 3.149385 43 H 7.616015 1.079835 9.810051 2.943347 8.514818 44 H 3.134032 8.550231 5.900667 8.599095 1.080329 45 H 9.170584 2.746966 11.342241 2.161771 9.649687 46 H 7.207817 4.023321 8.800282 2.145806 6.904877 47 H 10.881966 5.078144 13.181354 3.404476 10.986258 48 H 9.309576 5.884901 11.086390 3.404585 8.693440 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741856 4.807074 6.813715 6.044087 6.944295 34 H 7.004617 6.341936 8.210357 7.650940 8.496076 35 H 6.206987 4.750913 7.156703 5.931149 7.039583 36 H 7.668293 6.413782 8.735320 7.651650 8.729691 37 H 6.494820 5.649342 7.607930 6.895952 7.784569 38 H 6.938043 5.164363 7.776962 6.238516 7.474533 39 H 8.777684 6.964126 9.657511 8.036335 9.329510 40 H 11.147368 10.200565 12.376787 11.527563 12.552409 41 H 11.190841 9.444738 12.118785 10.519538 11.815029 42 H 9.254227 8.431719 10.364975 9.635302 10.539065 43 H 2.931802 4.299630 4.260700 5.300778 5.285367 44 H 9.803787 8.154104 10.512506 8.987057 10.140343 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257922 3.317148 0.000000 34 H 9.859969 2.596392 1.778836 0.000000 35 H 8.288809 3.058564 4.272306 4.725599 0.000000 36 H 10.016830 2.494692 4.740903 4.534350 1.776170 37 H 9.103417 2.476313 4.895686 4.856779 1.774556 38 H 8.640472 4.034845 2.565181 3.477635 3.474084 39 H 10.479690 4.295674 4.508390 4.620574 3.509662 40 H 13.911382 4.513898 6.141294 4.680250 6.475770 41 H 12.960234 5.787048 6.573647 6.163895 5.544890 42 H 11.818339 4.753978 3.635544 2.542193 6.738445 43 H 6.625759 5.158463 4.667446 5.278377 5.935435 44 H 11.123747 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000106 7.059238 6.641285 46 H 4.599204 5.581953 4.261087 5.806817 3.945501 47 H 2.674588 8.949795 7.729744 9.069299 8.158033 48 H 2.675619 8.054464 6.494084 8.154280 6.174998 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131727 4.675447 2.403590 0.000000 40 H 4.990392 6.194774 6.024045 4.948079 0.000000 41 H 4.508951 6.276573 4.742866 2.495743 4.297129 42 H 6.247712 7.042047 4.524318 5.262448 4.303734 43 H 6.831709 5.626781 6.640853 8.315169 9.350496 44 H 7.181759 8.308143 3.714360 4.576924 6.810728 45 H 7.950988 6.659820 7.492078 9.290213 11.199503 46 H 5.617901 5.090087 4.205303 5.936279 9.431965 47 H 9.705036 8.495812 8.823677 10.718790 13.287664 48 H 7.919614 7.341622 6.292808 8.001158 11.855560 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459956 7.592916 0.000000 44 H 5.556151 4.165025 9.356885 0.000000 45 H 11.634943 9.349088 2.297755 10.327134 0.000000 46 H 8.420652 7.811998 4.764493 7.317506 4.293871 47 H 13.172278 11.218720 4.718795 11.484645 2.456188 48 H 10.454770 9.996559 6.316757 8.892993 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619344877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197904434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000281 -0.000002715 -0.000001822 2 9 0.000000219 -0.000001794 -0.000000500 3 9 -0.000000223 0.000001448 0.000000098 4 8 -0.000000192 0.000001254 0.000000400 5 7 0.000000048 -0.000000799 0.000002628 6 7 0.000000133 -0.000000299 -0.000001123 7 7 0.000000101 0.000000379 0.000003174 8 7 0.000000221 -0.000000690 0.000004210 9 7 -0.000000245 0.000001615 -0.000000060 10 6 0.000000008 0.000000095 0.000000128 11 6 0.000000052 -0.000000276 -0.000001344 12 6 0.000000149 -0.000000987 0.000001109 13 6 -0.000000090 0.000000478 -0.000000029 14 6 -0.000000139 0.000000868 -0.000002404 15 6 0.000000053 -0.000000957 -0.000001370 16 6 0.000000123 -0.000000525 -0.000000006 17 6 -0.000000230 0.000001807 0.000000323 18 6 0.000000185 -0.000001146 -0.000001342 19 6 0.000000040 -0.000000209 -0.000000120 20 6 -0.000000263 0.000002160 0.000000319 21 6 0.000000260 -0.000001303 0.000002987 22 6 0.000000352 -0.000002424 -0.000001653 23 6 -0.000000170 0.000001140 0.000000010 24 6 0.000000003 -0.000000566 -0.000001084 25 6 -0.000000306 0.000000552 0.000004240 26 6 0.000000107 -0.000001314 -0.000001369 27 6 -0.000000078 0.000000749 -0.000000438 28 6 0.000000103 -0.000000829 -0.000000979 29 6 -0.000000378 0.000001333 -0.000000253 30 6 -0.000000169 0.000000559 -0.000000545 31 6 0.000000065 0.000001218 -0.000000387 32 1 0.000000141 -0.000001073 -0.000001758 33 1 0.000000163 -0.000001149 0.000001236 34 1 0.000000284 -0.000001998 0.000000742 35 1 -0.000000234 0.000001688 -0.000002118 36 1 -0.000000204 0.000001336 -0.000002430 37 1 -0.000000100 0.000000546 -0.000003453 38 1 -0.000000174 0.000001399 0.000001430 39 1 -0.000000348 0.000002583 0.000000504 40 1 0.000000124 -0.000001000 -0.000000343 41 1 -0.000000437 0.000003188 0.000000521 42 1 0.000000337 -0.000002257 0.000002738 43 1 0.000000458 -0.000003330 -0.000001639 44 1 -0.000000114 0.000001200 0.000004969 45 1 0.000000320 -0.000002340 -0.000001838 46 1 -0.000000148 0.000001360 -0.000000205 47 1 0.000000213 -0.000001358 -0.000001379 48 1 -0.000000300 0.000002382 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001369 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 0.000000060 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 29 35 DE= -5.05D-11 DEPred=-1.90D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00292 0.00344 0.00385 0.00579 0.00617 Eigenvalues --- 0.00740 0.00951 0.01200 0.01502 0.01552 Eigenvalues --- 0.01678 0.01814 0.01923 0.02083 0.02101 Eigenvalues --- 0.02151 0.02158 0.02171 0.02193 0.02204 Eigenvalues --- 0.02208 0.02215 0.02218 0.02246 0.02257 Eigenvalues --- 0.02277 0.02284 0.02287 0.02355 0.02480 Eigenvalues --- 0.02510 0.02550 0.02818 0.03122 0.03885 Eigenvalues --- 0.04925 0.05125 0.05348 0.05622 0.05664 Eigenvalues --- 0.05694 0.05870 0.06429 0.06594 0.06867 Eigenvalues --- 0.07910 0.08295 0.08408 0.09317 0.12383 Eigenvalues --- 0.14644 0.15303 0.15453 0.15930 0.15979 Eigenvalues --- 0.15997 0.16001 0.16006 0.16007 0.16016 Eigenvalues --- 0.16028 0.16059 0.16126 0.16445 0.17191 Eigenvalues --- 0.17677 0.19348 0.20739 0.21969 0.22150 Eigenvalues --- 0.22747 0.23075 0.23252 0.23958 0.24078 Eigenvalues --- 0.24274 0.24733 0.24895 0.24960 0.25110 Eigenvalues --- 0.25244 0.25710 0.25893 0.26569 0.27521 Eigenvalues --- 0.27900 0.29083 0.29671 0.31190 0.31596 Eigenvalues --- 0.32486 0.32950 0.33465 0.34372 0.34513 Eigenvalues --- 0.34560 0.34699 0.34719 0.34879 0.35069 Eigenvalues --- 0.35491 0.35498 0.35536 0.35619 0.35669 Eigenvalues --- 0.35721 0.35771 0.36025 0.36069 0.36223 Eigenvalues --- 0.36347 0.40381 0.41717 0.42038 0.42661 Eigenvalues --- 0.43136 0.43476 0.44559 0.45823 0.46537 Eigenvalues --- 0.46655 0.46936 0.47335 0.47760 0.47860 Eigenvalues --- 0.48054 0.49344 0.49874 0.50334 0.52056 Eigenvalues --- 0.52716 0.53635 0.54798 0.56179 0.61633 Eigenvalues --- 0.63763 0.65218 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.15129495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91506566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 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2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 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-3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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 0.000020 0.000004 NO Predicted change in Energy=-1.578536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710316 2.595258 2 9 0 -3.549842 -0.978266 1.772317 3 9 0 -6.993174 -0.952024 -1.392063 4 8 0 -0.814880 0.230120 -1.271331 5 7 0 -2.110120 2.017350 0.699254 6 7 0 1.553252 -1.056707 0.251092 7 7 0 -1.842826 2.724451 -0.423160 8 7 0 -3.649945 3.570794 0.627761 9 7 0 8.624551 1.003977 -1.667040 10 6 0 -1.512285 -0.225090 -0.138756 11 6 0 -0.879971 -1.585510 0.283933 12 6 0 -1.358442 0.815107 0.998572 13 6 0 -2.998291 -0.432518 -0.467528 14 6 0 -0.816995 -2.562780 -0.894341 15 6 0 0.486862 -1.414888 0.895940 16 6 0 -3.943201 -0.794332 0.490841 17 6 0 -3.470589 -0.256769 -1.768121 18 6 0 2.655287 -0.987981 1.077176 19 6 0 -5.286949 -0.974772 0.214087 20 6 0 -4.810325 -0.427857 -2.099022 21 6 0 -3.193804 2.528150 1.301899 22 6 0 2.412473 -1.306122 2.384754 23 6 0 -5.696809 -0.783875 -1.096162 24 6 0 3.949636 -0.574726 0.501319 25 6 0 -2.793060 3.643560 -0.419532 26 6 0 5.148118 -0.723135 1.210032 27 6 0 3.983988 -0.018757 -0.783142 28 6 0 6.352234 -0.316833 0.657979 29 6 0 5.183026 0.389014 -1.346157 30 6 0 6.372926 0.242751 -0.624805 31 6 0 7.618204 0.663573 -1.201739 32 1 0 -1.533996 -2.002953 1.054639 33 1 0 -0.303038 1.077072 1.095231 34 1 0 -1.721753 0.427233 1.949172 35 1 0 -0.154818 -2.176420 -1.669804 36 1 0 -1.811692 -2.712805 -1.320751 37 1 0 -0.436236 -3.529548 -0.556747 38 1 0 -1.005259 1.178583 -1.369871 39 1 0 -2.756043 0.015006 -2.535246 40 1 0 -5.984593 -1.252121 0.993825 41 1 0 -5.164884 -0.289034 -3.112981 42 1 0 -3.601882 2.117694 2.214127 43 1 0 3.096827 -1.312764 3.220014 44 1 0 -2.862573 4.390579 -1.196862 45 1 0 5.149728 -1.170935 2.197658 46 1 0 3.056699 0.090723 -1.332890 47 1 0 7.276212 -0.436359 1.212099 48 1 0 5.201993 0.821275 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603186 4.266616 6.291531 0.000000 5 N 5.071059 3.492560 6.085639 2.958892 0.000000 6 N 2.560267 5.325585 8.703581 3.095440 4.803225 7 N 5.961676 4.630782 6.401666 2.828030 1.353237 8 N 7.154712 4.691905 5.976015 4.775378 2.188460 9 N 9.349833 12.805245 15.742137 9.479361 11.038996 10 C 3.851531 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116448 6.370362 2.391568 3.829668 12 C 3.661407 2.935490 6.370879 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855185 14 C 3.922266 4.134030 6.402144 2.818230 5.018895 15 C 1.745967 4.153752 7.835825 3.016231 4.308510 16 C 5.231403 1.353050 3.587831 3.733784 3.362912 17 C 6.247533 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243953 9.959480 4.363636 5.646587 19 C 6.538404 2.333588 2.343382 4.863911 4.390948 20 C 7.394975 4.108410 2.353587 4.132988 4.593527 21 C 5.937426 3.555701 5.814143 4.190672 1.341070 22 C 1.716224 6.002647 10.141791 5.113003 5.860053 23 C 7.493173 3.588234 1.340296 4.989199 4.892312 24 C 3.982659 7.617116 11.111811 5.146910 6.593836 25 C 7.096618 5.170899 6.301284 4.036128 2.088695 26 C 4.708263 8.719849 12.419109 6.528645 7.775164 27 C 4.968185 8.013091 11.033579 4.830052 6.594041 28 C 6.082094 9.986509 13.516880 7.442373 8.778471 29 C 6.286814 9.373224 12.249912 6.000477 7.747591 30 C 6.761083 10.280973 13.441310 7.216835 8.767235 31 C 8.192487 11.673298 14.701658 8.444502 10.004337 32 H 2.777004 2.372484 6.073996 3.303616 4.076892 33 H 3.338431 3.901871 7.420363 2.565137 2.075202 34 H 3.336918 2.312707 6.391721 3.351554 2.059514 35 H 4.386455 4.980960 6.952654 2.527033 5.198398 36 H 4.789855 3.949286 5.472951 3.107553 5.152072 37 H 3.830224 4.650605 7.094703 3.845661 5.928533 38 H 5.213116 4.582602 6.355714 0.972386 2.491089 39 H 6.453396 4.491303 4.493917 2.326342 3.858573 40 H 6.945157 2.570809 2.607634 5.835572 5.078164 41 H 8.347631 5.191295 2.596875 4.752234 5.402233 42 H 5.814316 3.127758 5.824829 4.845486 2.128442 43 H 2.453392 6.810721 11.099978 6.152570 6.675042 44 H 8.044168 6.173561 6.755988 4.637673 3.129482 45 H 4.442693 8.712093 12.664284 7.040838 8.069435 46 H 4.894767 7.377766 10.103998 3.874576 5.876863 47 H 6.784173 10.854075 14.514232 8.489840 9.715293 48 H 7.107572 9.835924 12.359837 6.139594 8.008471 6 7 8 9 10 6 N 0.000000 7 N 5.126902 0.000000 8 N 6.973443 2.255306 0.000000 9 N 7.611104 10.680508 12.748251 0.000000 10 C 3.200170 2.981600 4.423332 10.324809 0.000000 11 C 2.490239 4.472453 5.863313 10.042294 1.558599 12 C 3.541240 2.429310 3.603095 10.334471 1.548933 13 C 4.650008 3.362071 4.201287 11.772544 1.536012 14 C 3.032877 5.406399 6.925541 10.122332 2.553259 15 C 1.296654 4.929666 6.483989 8.868018 2.546136 16 C 5.507932 4.198667 4.377107 12.877839 2.574836 17 C 5.473217 3.653246 4.519143 12.161090 2.547703 18 C 1.378992 6.022142 7.793610 6.865182 4.407851 19 C 6.840792 5.094342 4.849028 14.176879 3.864533 20 C 6.812753 4.642371 4.977050 13.517864 3.841982 21 C 6.040691 2.199887 1.322736 12.280522 3.533175 22 C 2.313651 6.499037 7.976480 7.768108 4.789620 23 C 7.379223 5.254948 5.111233 14.443811 4.328870 24 C 2.457147 6.729922 8.657652 5.389704 5.510401 25 C 6.436822 1.322013 1.355127 11.784969 4.084810 26 C 3.735492 7.964074 9.807282 4.831774 6.813828 27 C 2.838213 6.450313 8.552920 4.833434 5.537763 28 C 4.872699 8.807797 10.731175 3.509084 7.905306 29 C 4.220968 7.461153 9.593823 3.510731 6.830968 30 C 5.068041 8.584759 10.634977 2.595290 7.914017 31 C 6.469445 9.714139 11.780075 1.159790 9.235013 32 H 3.327487 4.962622 5.977132 10.938246 2.141369 33 H 2.951508 2.718514 4.199876 9.345444 2.163476 34 H 3.976331 3.304517 3.917401 10.975227 2.197464 35 H 2.803765 5.331232 7.108106 9.337678 2.827457 36 H 4.066473 5.510934 6.830774 11.083751 2.770466 37 H 3.274998 6.411619 7.883263 10.192323 3.500292 38 H 3.764309 1.996870 4.087489 9.635976 1.934687 39 H 5.242354 3.554710 4.842241 11.456429 2.710672 40 H 7.576870 5.913984 5.370762 15.019895 4.726423 41 H 7.552461 5.229942 5.584484 13.925197 4.710794 42 H 6.364412 3.227649 2.151829 12.875927 3.923151 43 H 3.355992 7.346564 8.722834 7.733454 5.805884 44 H 7.160238 2.101066 2.149709 11.985164 4.924151 45 H 4.091064 8.422503 10.118439 5.633873 7.122912 46 H 2.466971 5.636442 7.806030 5.652138 4.733001 47 H 5.836148 9.788853 11.652451 3.490276 8.894218 48 H 4.853317 7.544961 9.732687 3.492902 7.143008 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528858 0.000000 14 C 1.532107 3.909783 3.078675 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849584 4.491620 17 C 3.561991 3.642070 1.394810 3.622532 4.909163 18 C 3.672101 4.400833 5.887071 4.292274 2.217468 19 C 4.449644 4.387739 2.448794 4.871434 5.830568 20 C 4.739864 4.801619 2.438290 4.685705 6.164756 21 C 4.828279 2.528849 3.454657 6.032434 5.409220 22 C 3.915571 4.543227 6.178597 4.770861 2.436467 23 C 5.074368 5.076031 2.792961 5.197867 6.527208 24 C 4.939033 5.509500 7.016593 5.349860 3.585024 25 C 5.612303 3.474089 4.081524 6.530615 6.170596 26 C 6.159482 6.689262 8.322419 6.587508 4.722762 27 C 5.220293 5.693100 7.001645 5.434506 4.122910 28 C 7.352159 7.800757 9.418730 7.671494 5.972013 29 C 6.581480 6.962048 8.269272 6.702051 5.507724 30 C 7.534777 7.920669 9.396831 7.722605 6.301284 31 C 8.915412 9.243619 10.698152 9.036395 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865164 4.224255 3.062791 35 H 2.166127 4.185472 3.545702 1.090457 2.752222 36 H 2.171153 4.246276 2.708453 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726573 38 H 3.223503 2.422060 2.716992 3.776157 3.753188 39 H 3.745539 3.883468 2.129417 3.619041 4.932958 40 H 5.164519 5.067024 3.424222 5.655711 6.474242 41 H 5.619640 5.710779 3.422446 5.384832 7.020059 42 H 4.984794 2.864844 3.749557 6.270965 5.561887 43 H 4.950746 5.414061 7.177971 5.814504 3.496236 44 H 6.468161 4.457167 4.879817 7.254316 7.021537 45 H 6.339676 6.909302 8.604574 6.862906 4.847298 46 H 4.573975 5.045187 6.138855 4.715815 3.720028 47 H 8.288870 8.727486 10.410887 8.628948 6.866785 48 H 7.047606 7.361145 8.504316 7.054816 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782776 7.989006 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154203 6.828291 4.223157 4.787210 22 C 6.651573 7.277220 1.367455 8.006415 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895898 7.766028 1.475713 9.249705 9.138942 25 C 4.674023 4.182141 7.305874 5.286771 4.844221 26 C 9.119999 9.130663 2.510378 10.485507 10.497982 27 C 8.066280 7.523134 2.483067 9.373297 8.901620 28 C 10.307857 10.118173 3.780685 11.666212 11.498526 29 C 9.384183 8.687931 3.762728 10.673081 10.054907 30 C 10.427976 9.922272 4.269927 11.753246 11.299917 31 C 11.775245 11.141326 5.705403 13.085553 12.508583 32 H 2.753706 3.842853 4.310542 3.980997 4.812570 33 H 4.137417 4.473399 3.607834 5.461304 5.725705 34 H 2.924685 4.164680 4.682060 4.205564 5.163171 35 H 4.574975 3.832632 4.105481 5.597479 4.991538 36 H 3.392010 2.997364 5.355275 4.177786 3.849479 37 H 4.569207 4.624480 4.322822 5.536288 5.579584 38 H 3.998267 2.880397 4.907304 5.047646 4.194143 39 H 3.349861 1.083013 6.583166 3.865744 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400898 4.638277 7.077432 4.050056 5.152030 43 H 7.568299 8.314299 2.211831 8.912774 9.570698 44 H 5.558722 4.721637 8.034111 6.054367 5.274936 45 H 9.259396 9.532732 2.740655 10.625313 10.872731 46 H 7.287517 6.551005 2.670796 8.552478 7.921234 47 H 11.248270 11.153819 4.655688 12.614235 12.531878 48 H 9.708723 8.758030 4.630040 10.943850 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794293 8.840247 0.000000 24 C 7.829272 2.538728 9.780061 0.000000 25 C 2.089991 7.711092 5.337769 8.006613 0.000000 26 C 8.953601 3.033744 11.087591 1.400235 9.207921 27 C 7.896507 3.763314 9.716029 1.400044 7.711884 28 C 9.981754 4.413861 12.185015 2.421472 10.024078 29 C 9.042090 4.946631 10.945729 2.421408 8.664217 30 C 10.022852 5.209764 12.122485 2.794416 9.778698 31 C 11.253638 6.621349 13.393873 4.229915 10.857558 32 H 4.831873 4.222487 4.841602 5.693524 5.970053 33 H 3.241121 3.836207 6.112127 4.600696 3.883500 34 H 2.645705 4.504006 5.151885 5.938421 4.135604 35 H 6.340302 4.877277 5.742989 4.911796 6.511195 36 H 6.021307 5.792503 4.343426 6.409697 6.494509 37 H 6.910460 4.659528 5.958466 5.393177 7.551618 38 H 3.708021 5.652597 5.092819 5.579106 3.189904 39 H 4.607733 7.257088 3.370056 7.384757 4.200478 40 H 4.708913 8.511657 2.161046 9.969470 6.012583 41 H 5.595788 9.416788 2.143682 9.809141 5.324050 42 H 1.080353 6.922723 4.875022 8.198064 3.149385 43 H 7.616024 1.079835 9.810053 2.943346 8.514823 44 H 3.134033 8.550233 5.900679 8.599085 1.080329 45 H 9.170614 2.746971 11.342242 2.161771 9.649712 46 H 7.207770 4.023317 8.800277 2.145806 6.904821 47 H 10.881986 5.078146 13.181355 3.404476 10.986273 48 H 9.309533 5.884897 11.086385 3.404585 8.693386 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145130 8.074216 7.523544 8.389466 33 H 5.741867 4.807049 6.813722 6.044064 6.944287 34 H 7.004627 6.341918 8.210364 7.650923 8.496071 35 H 6.206981 4.750936 7.156700 5.931169 7.039591 36 H 7.668286 6.413799 8.735316 7.651667 8.729698 37 H 6.494804 5.649362 7.607919 6.895970 7.784572 38 H 6.938046 5.164345 7.776962 6.238498 7.474525 39 H 8.777683 6.964124 9.657511 8.036332 9.329509 40 H 11.147369 10.200559 12.376787 11.527557 12.552406 41 H 11.190840 9.444737 12.118783 10.519537 11.815027 42 H 9.254243 8.431694 10.364986 9.635278 10.539058 43 H 2.931806 4.299624 4.260702 5.300773 5.285365 44 H 9.803794 8.154066 10.512508 8.987017 10.140324 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257913 3.317146 0.000000 34 H 9.859964 2.596391 1.778836 0.000000 35 H 8.288818 3.058563 4.272306 4.725598 0.000000 36 H 10.016837 2.494690 4.740904 4.534349 1.776170 37 H 9.103422 2.476315 4.895685 4.856779 1.774556 38 H 8.640464 4.034845 2.565180 3.477634 3.474083 39 H 10.479689 4.295675 4.508390 4.620573 3.509659 40 H 13.911379 4.513896 6.141294 4.680249 6.475765 41 H 12.960232 5.787047 6.573647 6.163894 5.544885 42 H 11.818331 4.753976 3.635546 2.542193 6.738441 43 H 6.625757 5.158462 4.667452 5.278384 5.935437 44 H 11.123726 6.907360 4.773283 5.187207 7.119065 45 H 4.584178 6.831612 6.000129 7.059259 6.641270 46 H 4.599205 5.581958 4.261044 5.806787 3.945540 47 H 2.674588 8.949792 7.729758 9.069312 8.158025 48 H 2.675619 8.054467 6.494050 8.154254 6.175027 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811596 0.000000 39 H 3.131732 4.675449 2.403592 0.000000 40 H 4.990387 6.194773 6.024047 4.948079 0.000000 41 H 4.508952 6.276573 4.742869 2.495743 4.297129 42 H 6.247708 7.042045 4.524315 5.262441 4.303730 43 H 6.831707 5.626775 6.640855 8.315171 9.350496 44 H 7.181766 8.308145 3.714360 4.576927 6.810740 45 H 7.950971 6.659790 7.492087 9.290213 11.199505 46 H 5.617931 5.090123 4.205271 5.936275 9.431956 47 H 9.705026 8.495792 8.823682 10.718790 13.287665 48 H 7.919639 7.341651 6.292782 8.001154 11.855552 41 42 43 44 45 41 H 0.000000 42 H 6.050900 0.000000 43 H 10.459958 7.592928 0.000000 44 H 5.556161 4.165025 9.356889 0.000000 45 H 11.634941 9.349120 2.297767 10.327157 0.000000 46 H 8.420651 7.811955 4.764485 7.317448 4.293870 47 H 13.172277 11.218742 4.718799 11.484658 2.456188 48 H 10.454768 9.996520 6.316750 8.892935 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619210668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197770231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2813 2630. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000314 -0.000002513 -0.000001801 2 9 0.000000229 -0.000001828 -0.000000504 3 9 -0.000000109 0.000001446 0.000000147 4 8 -0.000000111 0.000001223 0.000000410 5 7 0.000000320 -0.000000727 0.000002350 6 7 0.000000183 -0.000000208 -0.000001287 7 7 -0.000000111 0.000000383 0.000002957 8 7 -0.000000161 -0.000000604 0.000004175 9 7 -0.000000108 0.000001681 -0.000000101 10 6 0.000000027 0.000000110 0.000000137 11 6 -0.000000043 -0.000000292 -0.000001369 12 6 0.000000103 -0.000000945 0.000001156 13 6 -0.000000044 0.000000509 -0.000000173 14 6 -0.000000115 0.000000803 -0.000002549 15 6 0.000000136 -0.000001095 -0.000001239 16 6 -0.000000195 -0.000000581 0.000000066 17 6 -0.000000244 0.000001788 0.000000351 18 6 -0.000000193 -0.000001130 -0.000001381 19 6 0.000000291 -0.000000192 -0.000000027 20 6 -0.000000380 0.000002151 0.000000393 21 6 0.000000242 -0.000001336 0.000003223 22 6 0.000000411 -0.000002620 -0.000001441 23 6 -0.000000215 0.000001204 -0.000000155 24 6 0.000000124 -0.000000519 -0.000000998 25 6 0.000000154 0.000000368 0.000004437 26 6 0.000000408 -0.000001208 -0.000001226 27 6 -0.000000087 0.000000734 -0.000000792 28 6 0.000000035 -0.000000692 -0.000000965 29 6 -0.000000104 0.000001194 -0.000000215 30 6 0.000000028 0.000000667 -0.000000679 31 6 -0.000000508 0.000000989 -0.000000166 32 1 0.000000166 -0.000001067 -0.000001772 33 1 0.000000137 -0.000001141 0.000001251 34 1 0.000000293 -0.000002034 0.000000791 35 1 -0.000000231 0.000001696 -0.000002106 36 1 -0.000000175 0.000001366 -0.000002408 37 1 -0.000000135 0.000000583 -0.000003418 38 1 -0.000000209 0.000001397 0.000001464 39 1 -0.000000328 0.000002576 0.000000510 40 1 0.000000091 -0.000001009 -0.000000367 41 1 -0.000000439 0.000003199 0.000000503 42 1 0.000000318 -0.000002214 0.000002778 43 1 0.000000435 -0.000003342 -0.000001697 44 1 -0.000000124 0.000001195 0.000004955 45 1 0.000000274 -0.000002210 -0.000001815 46 1 -0.000000146 0.000001230 -0.000000241 47 1 0.000000134 -0.000001231 -0.000001329 48 1 -0.000000335 0.000002245 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000138 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 5.18D-11 DEPred=-1.58D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00251 0.00294 0.00378 0.00516 0.00604 Eigenvalues --- 0.00841 0.01056 0.01190 0.01473 0.01561 Eigenvalues --- 0.01669 0.01805 0.01916 0.02079 0.02101 Eigenvalues --- 0.02151 0.02165 0.02169 0.02191 0.02202 Eigenvalues --- 0.02208 0.02214 0.02219 0.02246 0.02255 Eigenvalues --- 0.02274 0.02285 0.02291 0.02322 0.02466 Eigenvalues --- 0.02511 0.02546 0.02846 0.02964 0.03888 Eigenvalues --- 0.04882 0.05049 0.05223 0.05523 0.05622 Eigenvalues --- 0.05692 0.05850 0.06389 0.06474 0.06872 Eigenvalues --- 0.07822 0.08243 0.08334 0.09322 0.12334 Eigenvalues --- 0.14238 0.14476 0.15271 0.15943 0.15968 Eigenvalues --- 0.15997 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16031 0.16060 0.16108 0.16374 0.17054 Eigenvalues --- 0.17527 0.19163 0.20112 0.21936 0.22178 Eigenvalues --- 0.22700 0.22942 0.23223 0.23841 0.24070 Eigenvalues --- 0.24312 0.24678 0.24825 0.24960 0.25152 Eigenvalues --- 0.25226 0.25551 0.25887 0.26592 0.27168 Eigenvalues --- 0.27713 0.28968 0.29624 0.31201 0.31631 Eigenvalues --- 0.32412 0.32812 0.33319 0.34349 0.34513 Eigenvalues --- 0.34555 0.34668 0.34713 0.34855 0.35047 Eigenvalues --- 0.35474 0.35490 0.35514 0.35617 0.35658 Eigenvalues --- 0.35711 0.35749 0.35999 0.36057 0.36249 Eigenvalues --- 0.36285 0.40246 0.41670 0.42029 0.42615 Eigenvalues --- 0.42808 0.43334 0.44139 0.45639 0.46452 Eigenvalues --- 0.46643 0.46790 0.47180 0.47759 0.47820 Eigenvalues --- 0.48028 0.49212 0.49622 0.49855 0.52049 Eigenvalues --- 0.52644 0.53601 0.54712 0.56108 0.61283 Eigenvalues --- 0.63625 0.65139 1.28257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.36916452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50840181D-03 Quartic linear search produced a step of -0.87311. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83762 0.00000 -0.00000 -0.00001 -0.00001 -2.83763 D6 -0.75214 -0.00000 -0.00000 -0.00000 -0.00001 -0.75215 D7 1.36228 -0.00000 -0.00000 -0.00000 -0.00001 1.36227 D8 3.03667 0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 0.00000 0.01063 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D119 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.097787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710311 2.595254 2 9 0 -3.549838 -0.978265 1.772317 3 9 0 -6.993176 -0.952018 -1.392056 4 8 0 -0.814882 0.230128 -1.271333 5 7 0 -2.110127 2.017349 0.699258 6 7 0 1.553255 -1.056704 0.251089 7 7 0 -1.842846 2.724450 -0.423159 8 7 0 -3.649962 3.570784 0.627775 9 7 0 8.624561 1.003964 -1.667034 10 6 0 -1.512285 -0.225086 -0.138759 11 6 0 -0.879968 -1.585506 0.283925 12 6 0 -1.358442 0.815110 0.998572 13 6 0 -2.998291 -0.432515 -0.467529 14 6 0 -0.816988 -2.562770 -0.894353 15 6 0 0.486864 -1.414884 0.895936 16 6 0 -3.943199 -0.794330 0.490842 17 6 0 -3.470591 -0.256765 -1.768121 18 6 0 2.655289 -0.987980 1.077173 19 6 0 -5.286948 -0.974768 0.214090 20 6 0 -4.810328 -0.427852 -2.099019 21 6 0 -3.193809 2.528145 1.301911 22 6 0 2.412473 -1.306123 2.384752 23 6 0 -5.696811 -0.783870 -1.096158 24 6 0 3.949640 -0.574728 0.501319 25 6 0 -2.793085 3.643553 -0.419525 26 6 0 5.148118 -0.723116 1.210044 27 6 0 3.983998 -0.018784 -0.783153 28 6 0 6.352235 -0.316817 0.657992 29 6 0 5.183038 0.388983 -1.346167 30 6 0 6.372933 0.242742 -0.624803 31 6 0 7.618213 0.663561 -1.201736 32 1 0 -1.533994 -2.002954 1.054628 33 1 0 -0.303039 1.077079 1.095228 34 1 0 -1.721747 0.427231 1.949173 35 1 0 -0.154801 -2.176410 -1.669808 36 1 0 -1.811682 -2.712786 -1.320773 37 1 0 -0.436239 -3.529543 -0.556761 38 1 0 -1.005269 1.178589 -1.369874 39 1 0 -2.756046 0.015009 -2.535246 40 1 0 -5.984591 -1.252118 0.993828 41 1 0 -5.164888 -0.289028 -3.112978 42 1 0 -3.601877 2.117688 2.214144 43 1 0 3.096826 -1.312768 3.220012 44 1 0 -2.862609 4.390570 -1.196856 45 1 0 5.149724 -1.170896 2.197678 46 1 0 3.056712 0.090680 -1.332910 47 1 0 7.276210 -0.436328 1.212120 48 1 0 5.202010 0.821226 -2.340174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603185 4.266615 6.291531 0.000000 5 N 5.071055 3.492554 6.085632 2.958893 0.000000 6 N 2.560267 5.325584 8.703584 3.095445 4.803231 7 N 5.961677 4.630771 6.401646 2.828030 1.353237 8 N 7.154706 4.691892 5.975997 4.775381 2.188461 9 N 9.349834 12.805247 15.742147 9.479371 11.039013 10 C 3.851529 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391567 3.829668 12 C 3.661403 2.935489 6.370877 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855182 14 C 3.922268 4.134036 6.402150 2.818226 5.018894 15 C 1.745966 4.153750 7.835825 3.016233 4.308511 16 C 5.231398 1.353049 3.587831 3.733785 3.362905 17 C 6.247530 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243951 9.959481 4.363640 5.646593 19 C 6.538399 2.333588 2.343382 4.863911 4.390939 20 C 7.394972 4.108410 2.353587 4.132989 4.593523 21 C 5.937417 3.555692 5.814137 4.190676 1.341070 22 C 1.716224 6.002643 10.141790 5.113007 5.860056 23 C 7.493169 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617115 11.111815 5.146917 6.593847 25 C 7.096616 5.170885 6.301259 4.036129 2.088695 26 C 4.708262 8.719844 12.419112 6.528650 7.775163 27 C 4.968186 8.013097 11.033587 4.830064 6.594068 28 C 6.082093 9.986505 13.516885 7.442379 8.778474 29 C 6.286815 9.373230 12.249922 6.000489 7.747618 30 C 6.761083 10.280974 13.441317 7.216844 8.767250 31 C 8.192487 11.673300 14.701666 8.444512 10.004354 32 H 2.777005 2.372486 6.073994 3.303615 4.076893 33 H 3.338432 3.901871 7.420361 2.565135 2.075203 34 H 3.336908 2.312707 6.391721 3.351554 2.059514 35 H 4.386450 4.980969 6.952673 2.527037 5.198403 36 H 4.789860 3.949297 5.472957 3.107539 5.152065 37 H 3.830231 4.650604 7.094700 3.845661 5.928532 38 H 5.213119 4.582599 6.355707 0.972386 2.491092 39 H 6.453394 4.491303 4.493917 2.326343 3.858575 40 H 6.945153 2.570810 2.607633 5.835573 5.078156 41 H 8.347628 5.191295 2.596876 4.752235 5.402231 42 H 5.814304 3.127754 5.824833 4.845491 2.128442 43 H 2.453392 6.810716 11.099976 6.152574 6.675046 44 H 8.044168 6.173545 6.755955 4.637672 3.129481 45 H 4.442692 8.712084 12.664285 7.040840 8.069423 46 H 4.894769 7.377777 10.104008 3.874594 5.876903 47 H 6.784172 10.854069 14.514236 8.489845 9.715290 48 H 7.107574 9.835933 12.359849 6.139609 8.008508 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973450 2.255307 0.000000 9 N 7.611105 10.680539 12.748279 0.000000 10 C 3.200173 2.981596 4.423331 10.324816 0.000000 11 C 2.490238 4.472452 5.863311 10.042294 1.558599 12 C 3.541243 2.429310 3.603095 10.334480 1.548933 13 C 4.650011 3.362060 4.201281 11.772552 1.536012 14 C 3.032874 5.406395 6.925539 10.122326 2.553259 15 C 1.296654 4.929671 6.483990 8.868019 2.546136 16 C 5.507934 4.198653 4.377094 12.877845 2.574836 17 C 5.473221 3.653234 4.519139 12.161100 2.547703 18 C 1.378992 6.022156 7.793618 6.865182 4.407853 19 C 6.840794 5.094324 4.849010 14.176886 3.864532 20 C 6.812757 4.642355 4.977041 13.517875 3.841982 21 C 6.040694 2.199887 1.322736 12.280539 3.533176 22 C 2.313651 6.499048 7.976484 7.768108 4.789621 23 C 7.379226 5.254929 5.111217 14.443820 4.328870 24 C 2.457148 6.729943 8.657667 5.389704 5.510405 25 C 6.436833 1.322013 1.355127 11.785005 4.084807 26 C 3.735494 7.964085 9.807284 4.831774 6.813829 27 C 2.838212 6.450352 8.552956 4.833434 5.537773 28 C 4.872700 8.807812 10.731183 3.509084 7.905308 29 C 4.220967 7.461193 9.593862 3.510732 6.830978 30 C 5.068041 8.584787 10.635001 2.595290 7.914023 31 C 6.469445 9.714169 11.780102 1.159790 9.235020 32 H 3.327487 4.962620 5.977129 10.938246 2.141369 33 H 2.951513 2.718518 4.199877 9.345452 2.163476 34 H 3.976329 3.304518 3.917400 10.975230 2.197464 35 H 2.803755 5.331235 7.108113 9.337665 2.827462 36 H 4.066468 5.510918 6.830765 11.083740 2.770460 37 H 3.275002 6.411616 7.883259 10.192325 3.500291 38 H 3.764320 1.996871 4.087493 9.635996 1.934686 39 H 5.242358 3.554703 4.842243 11.456441 2.710672 40 H 7.576872 5.913966 5.370742 15.019901 4.726423 41 H 7.552465 5.229927 5.584477 13.925211 4.710795 42 H 6.364412 3.227649 2.151829 12.875936 3.923154 43 H 3.355993 7.346577 8.722839 7.733455 5.805885 44 H 7.160251 2.101066 2.149709 11.985209 4.924146 45 H 4.091068 8.422502 10.118428 5.633872 7.122910 46 H 2.466967 5.636494 7.806080 5.652138 4.733016 47 H 5.836151 9.788863 11.652451 3.490275 8.894219 48 H 4.853316 7.545012 9.732738 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491620 17 C 3.561990 3.642071 1.394810 3.622532 4.909164 18 C 3.672101 4.400835 5.887073 4.292271 2.217468 19 C 4.449645 4.387737 2.448794 4.871441 5.830568 20 C 4.739865 4.801619 2.438290 4.685708 6.164757 21 C 4.828279 2.528849 3.454656 6.032435 5.409219 22 C 3.915571 4.543228 6.178597 4.770860 2.436467 23 C 5.074369 5.076029 2.792961 5.197872 6.527208 24 C 4.939033 5.509505 7.016597 5.349855 3.585025 25 C 5.612301 3.474089 4.081513 6.530610 6.170599 26 C 6.159483 6.689258 8.322421 6.587511 4.722763 27 C 5.220292 5.693118 7.001654 5.434492 4.122910 28 C 7.352161 7.800756 9.418733 7.671495 5.972014 29 C 6.581478 6.962065 8.269282 6.702037 5.507723 30 C 7.534777 7.920676 9.396838 7.722598 6.301284 31 C 8.915412 9.243627 10.698159 9.036388 7.718568 32 H 1.093615 2.824083 2.631997 2.150818 2.110657 33 H 2.842608 1.091717 3.462004 4.179842 2.621745 34 H 2.744586 1.089074 2.865166 4.224256 3.062787 35 H 2.166128 4.185474 3.545714 1.090457 2.752217 36 H 2.171153 4.246273 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020405 1.092515 2.726578 38 H 3.223503 2.422062 2.716987 3.776154 3.753193 39 H 3.745537 3.883469 2.129417 3.619036 4.932958 40 H 5.164522 5.067022 3.424223 5.655719 6.474242 41 H 5.619640 5.710779 3.422446 5.384834 7.020061 42 H 4.984795 2.864844 3.749563 6.270969 5.561883 43 H 4.950746 5.414063 7.177971 5.814503 3.496235 44 H 6.468157 4.457167 4.879802 7.254309 7.021541 45 H 6.339680 6.909290 8.604573 6.862916 4.847301 46 H 4.573971 5.045215 6.138867 4.715791 3.720027 47 H 8.288872 8.727480 10.410889 8.628954 6.866787 48 H 7.047603 7.361167 8.504329 7.054797 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793879 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132490 2.424203 0.000000 21 C 3.501179 4.154206 6.828294 4.223149 4.787210 22 C 6.651571 7.277221 1.367456 8.006413 8.546603 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895900 7.766034 1.475713 9.249707 9.138948 25 C 4.674006 4.182130 7.305888 5.286749 4.844204 26 C 9.119998 9.130668 2.510379 10.485506 10.497987 27 C 8.066287 7.523144 2.483068 9.373304 8.901630 28 C 10.307857 10.118179 3.780685 11.666213 11.498533 29 C 9.384191 8.687942 3.762728 10.673089 10.054918 30 C 10.427980 9.922281 4.269927 11.753251 11.299927 31 C 11.775250 11.141336 5.705403 13.085559 12.508594 32 H 2.753706 3.842850 4.310542 3.980997 4.812568 33 H 4.137417 4.473398 3.607839 5.461303 5.725704 34 H 2.924686 4.164682 4.682057 4.205564 5.163173 35 H 4.574988 3.832645 4.105469 5.597495 4.991554 36 H 3.392018 2.997355 5.355271 4.177796 3.849476 37 H 4.569205 4.624474 4.322827 5.536286 5.579579 38 H 3.998263 2.880391 4.907316 5.047639 4.194136 39 H 3.349862 1.083013 6.583169 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638286 7.077430 4.050057 5.152039 43 H 7.568296 8.314300 2.211832 8.912770 9.570698 44 H 5.558703 4.721621 8.034128 6.054340 5.274912 45 H 9.259392 9.532734 2.740655 10.625309 10.872734 46 H 7.287529 6.551017 2.670796 8.552488 7.921245 47 H 11.248268 11.153825 4.655689 12.614234 12.531884 48 H 9.708734 8.758043 4.630041 10.943861 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794288 8.840247 0.000000 24 C 7.829280 2.538728 9.780065 0.000000 25 C 2.089990 7.711102 5.337746 8.006634 0.000000 26 C 8.953596 3.033742 11.087594 1.400236 9.207931 27 C 7.896534 3.763317 9.716038 1.400044 7.711925 28 C 9.981753 4.413859 12.185019 2.421472 10.024094 29 C 9.042118 4.946632 10.945739 2.421408 8.664262 30 C 10.022867 5.209765 12.122493 2.794416 9.778730 31 C 11.253654 6.621350 13.393881 4.229915 10.857593 32 H 4.831872 4.222487 4.841600 5.693524 5.970049 33 H 3.241120 3.836212 6.112125 4.600703 3.883503 34 H 2.645704 4.504001 5.151887 5.938420 4.135604 35 H 6.340309 4.877268 5.743006 4.911783 6.511200 36 H 6.021304 5.792503 4.343431 6.409691 6.494494 37 H 6.910458 4.659533 5.958463 5.393181 7.551614 38 H 3.708025 5.652607 5.092811 5.579122 3.189906 39 H 4.607740 7.257090 3.370056 7.384764 4.200474 40 H 4.708903 8.511655 2.161045 9.969472 6.012560 41 H 5.595790 9.416789 2.143682 9.809148 5.324034 42 H 1.080353 6.922716 4.875027 8.198066 3.149384 43 H 7.616023 1.079835 9.810051 2.943347 8.514834 44 H 3.134032 8.550246 5.900650 8.599111 1.080329 45 H 9.170596 2.746966 11.342242 2.161771 9.649709 46 H 7.207811 4.023321 8.800287 2.145806 6.904876 47 H 10.881978 5.078144 13.181358 3.404477 10.986282 48 H 9.309572 5.884900 11.086397 3.404585 8.693444 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145128 8.074217 7.523543 8.389466 33 H 5.741863 4.807069 6.813721 6.044082 6.944295 34 H 7.004617 6.341929 8.210356 7.650934 8.496072 35 H 6.206976 4.750912 7.156693 5.931147 7.039577 36 H 7.668288 6.413781 8.735314 7.651649 8.729688 37 H 6.494819 5.649352 7.607931 6.895962 7.784574 38 H 6.938056 5.164371 7.776976 6.238524 7.474544 39 H 8.777690 6.964134 9.657519 8.036344 9.329519 40 H 11.147368 10.200566 12.376787 11.527564 12.552410 41 H 11.190847 9.444747 12.118792 10.519549 11.815038 42 H 9.254231 8.431714 10.364979 9.635298 10.539065 43 H 2.931802 4.299628 4.260699 5.300777 5.285366 44 H 9.803810 8.154114 10.512531 8.987070 10.140363 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257921 3.317152 0.000000 34 H 9.859966 2.596394 1.778836 0.000000 35 H 8.288804 3.058563 4.272305 4.725599 0.000000 36 H 10.016826 2.494694 4.740900 4.534351 1.776170 37 H 9.103423 2.476310 4.895689 4.856778 1.774556 38 H 8.640484 4.034845 2.565182 3.477636 3.474086 39 H 10.479700 4.295671 4.508390 4.620575 3.509670 40 H 13.911384 4.513898 6.141293 4.680250 6.475780 41 H 12.960245 5.787044 6.573646 6.163897 5.544901 42 H 11.818339 4.753979 3.635543 2.542192 6.738449 43 H 6.625758 5.158463 4.667458 5.278379 5.935427 44 H 11.123769 6.907354 4.773287 5.187206 7.119068 45 H 4.584178 6.831615 6.000117 7.059241 6.641271 46 H 4.599205 5.581955 4.261076 5.806807 3.945506 47 H 2.674588 8.949794 7.729752 9.069300 8.158021 48 H 2.675619 8.054465 6.494075 8.154271 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974356 4.811596 0.000000 39 H 3.131715 4.675442 2.403587 0.000000 40 H 4.990401 6.194772 6.024041 4.948079 0.000000 41 H 4.508946 6.276568 4.742862 2.495743 4.297129 42 H 6.247713 7.042045 4.524320 5.262452 4.303729 43 H 6.831708 5.626780 6.640866 8.315174 9.350493 44 H 7.181745 8.308139 3.714360 4.576917 6.810712 45 H 7.950980 6.659814 7.492092 9.290218 11.199501 46 H 5.617903 5.090101 4.205307 5.936287 9.431967 47 H 9.705029 8.495810 8.823692 10.718798 13.287664 48 H 7.919614 7.341635 6.292813 8.001168 11.855563 41 42 43 44 45 41 H 0.000000 42 H 6.050911 0.000000 43 H 10.459959 7.592920 0.000000 44 H 5.556136 4.165024 9.356904 0.000000 45 H 11.634947 9.349095 2.297756 10.327160 0.000000 46 H 8.420662 7.811989 4.764491 7.317508 4.293871 47 H 13.172285 11.218727 4.718795 11.484674 2.456188 48 H 10.454782 9.996552 6.316755 8.893001 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619254446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197813863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000000 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3039 1916. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000466 -0.000002770 -0.000001672 2 9 0.000000272 -0.000001838 -0.000000276 3 9 -0.000000203 0.000001456 0.000000063 4 8 -0.000000258 0.000001299 0.000000480 5 7 0.000000107 -0.000000580 0.000002325 6 7 -0.000000115 -0.000000387 -0.000001253 7 7 -0.000000166 0.000000507 0.000003232 8 7 0.000000112 -0.000000556 0.000004314 9 7 -0.000000229 0.000001606 -0.000000112 10 6 0.000000005 0.000000117 -0.000000054 11 6 0.000000029 -0.000000277 -0.000001440 12 6 0.000000148 -0.000001097 0.000001102 13 6 -0.000000066 0.000000429 0.000000294 14 6 -0.000000137 0.000000922 -0.000002320 15 6 0.000000188 -0.000000947 -0.000001586 16 6 0.000000119 -0.000000435 -0.000000480 17 6 -0.000000295 0.000001827 0.000000270 18 6 0.000000287 -0.000001168 -0.000001146 19 6 -0.000000109 -0.000000224 -0.000000274 20 6 -0.000000235 0.000002167 0.000000316 21 6 0.000000083 -0.000001479 0.000003208 22 6 0.000000214 -0.000002367 -0.000001583 23 6 -0.000000116 0.000001083 0.000000270 24 6 0.000000046 -0.000000561 -0.000001045 25 6 0.000000259 0.000000342 0.000004019 26 6 0.000000142 -0.000001357 -0.000001416 27 6 -0.000000101 0.000000788 -0.000000369 28 6 0.000000138 -0.000000593 -0.000001289 29 6 -0.000000051 0.000001290 -0.000000256 30 6 -0.000000072 0.000000519 -0.000000453 31 6 -0.000000222 0.000001146 -0.000000207 32 1 0.000000105 -0.000001061 -0.000001708 33 1 0.000000167 -0.000001157 0.000001218 34 1 0.000000280 -0.000002006 0.000000801 35 1 -0.000000275 0.000001688 -0.000002121 36 1 -0.000000208 0.000001302 -0.000002422 37 1 -0.000000053 0.000000537 -0.000003468 38 1 -0.000000128 0.000001377 0.000001467 39 1 -0.000000352 0.000002605 0.000000484 40 1 0.000000162 -0.000000994 -0.000000355 41 1 -0.000000424 0.000003198 0.000000526 42 1 0.000000319 -0.000002321 0.000002785 43 1 0.000000405 -0.000003307 -0.000001678 44 1 -0.000000143 0.000001267 0.000005007 45 1 0.000000302 -0.000002274 -0.000001792 46 1 -0.000000213 0.000001276 -0.000000278 47 1 0.000000128 -0.000001279 -0.000001355 48 1 -0.000000312 0.000002287 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000082 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 29 37 DE= -2.82D-11 DEPred=-4.10D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00285 0.00374 0.00432 0.00586 Eigenvalues --- 0.00704 0.00997 0.01216 0.01493 0.01531 Eigenvalues --- 0.01678 0.01798 0.01924 0.02081 0.02101 Eigenvalues --- 0.02149 0.02153 0.02165 0.02192 0.02202 Eigenvalues --- 0.02207 0.02213 0.02218 0.02245 0.02255 Eigenvalues --- 0.02277 0.02286 0.02290 0.02340 0.02473 Eigenvalues --- 0.02508 0.02572 0.02774 0.02924 0.03881 Eigenvalues --- 0.04899 0.05124 0.05257 0.05584 0.05622 Eigenvalues --- 0.05686 0.05900 0.06435 0.06550 0.06869 Eigenvalues --- 0.07913 0.08272 0.08345 0.09336 0.12325 Eigenvalues --- 0.14579 0.15018 0.15308 0.15901 0.15973 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16035 0.16061 0.16126 0.16405 0.16920 Eigenvalues --- 0.17523 0.19225 0.20443 0.21910 0.22074 Eigenvalues --- 0.22693 0.23009 0.23182 0.23950 0.24054 Eigenvalues --- 0.24165 0.24669 0.24911 0.24984 0.25188 Eigenvalues --- 0.25226 0.25705 0.25883 0.26591 0.27133 Eigenvalues --- 0.27801 0.28911 0.29621 0.30832 0.31591 Eigenvalues --- 0.32337 0.32817 0.33007 0.34314 0.34512 Eigenvalues --- 0.34550 0.34681 0.34720 0.34857 0.35001 Eigenvalues --- 0.35479 0.35491 0.35516 0.35613 0.35663 Eigenvalues --- 0.35696 0.35747 0.36005 0.36057 0.36237 Eigenvalues --- 0.36288 0.40098 0.41590 0.41991 0.42620 Eigenvalues --- 0.42928 0.43301 0.44362 0.45796 0.46440 Eigenvalues --- 0.46643 0.46804 0.47220 0.47757 0.47847 Eigenvalues --- 0.48065 0.49210 0.49786 0.49920 0.51928 Eigenvalues --- 0.52664 0.53597 0.54859 0.56150 0.61197 Eigenvalues --- 0.63520 0.65179 1.28203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.15612589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55022744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 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3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.364545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710292 2.595256 2 9 0 -3.549850 -0.978332 1.772296 3 9 0 -6.993171 -0.952006 -1.392096 4 8 0 -0.814878 0.230143 -1.271311 5 7 0 -2.110138 2.017338 0.699292 6 7 0 1.553257 -1.056710 0.251086 7 7 0 -1.842827 2.724464 -0.423103 8 7 0 -3.649955 3.570791 0.627814 9 7 0 8.624559 1.003928 -1.667074 10 6 0 -1.512288 -0.225087 -0.138748 11 6 0 -0.879967 -1.585510 0.283924 12 6 0 -1.358462 0.815092 0.998599 13 6 0 -2.998293 -0.432518 -0.467532 14 6 0 -0.816984 -2.562763 -0.894364 15 6 0 0.486865 -1.414886 0.895934 16 6 0 -3.943204 -0.794362 0.490824 17 6 0 -3.470586 -0.256731 -1.768122 18 6 0 2.655289 -0.987971 1.077172 19 6 0 -5.286951 -0.974797 0.214059 20 6 0 -4.810321 -0.427812 -2.099032 21 6 0 -3.193828 2.528130 1.301935 22 6 0 2.412469 -1.306098 2.384754 23 6 0 -5.696807 -0.783862 -1.096185 24 6 0 3.949640 -0.574725 0.501312 25 6 0 -2.793057 3.643576 -0.419466 26 6 0 5.148106 -0.723007 1.210079 27 6 0 3.984011 -0.018895 -0.783210 28 6 0 6.352223 -0.316719 0.658019 29 6 0 5.183051 0.388860 -1.346232 30 6 0 6.372934 0.242724 -0.624826 31 6 0 7.618212 0.663533 -1.201768 32 1 0 -1.533989 -2.002967 1.054623 33 1 0 -0.303061 1.077058 1.095280 34 1 0 -1.721786 0.427198 1.949187 35 1 0 -0.154798 -2.176394 -1.669815 36 1 0 -1.811678 -2.712778 -1.320784 37 1 0 -0.436232 -3.529538 -0.556780 38 1 0 -1.005253 1.178608 -1.369832 39 1 0 -2.756037 0.015067 -2.535235 40 1 0 -5.984597 -1.252171 0.993786 41 1 0 -5.164877 -0.288960 -3.112989 42 1 0 -3.601919 2.117658 2.214150 43 1 0 3.096820 -1.312735 3.220017 44 1 0 -2.862557 4.390612 -1.196781 45 1 0 5.149705 -1.170693 2.197756 46 1 0 3.056735 0.090489 -1.332999 47 1 0 7.276188 -0.436146 1.212182 48 1 0 5.202031 0.821012 -2.340278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749423 4.676593 0.000000 4 O 4.603165 4.266618 6.291531 0.000000 5 N 5.071026 3.492585 6.085632 2.958892 0.000000 6 N 2.560267 5.325592 8.703587 3.095440 4.803241 7 N 5.961636 4.630810 6.401673 2.828033 1.353238 8 N 7.154682 4.691948 5.976020 4.775381 2.188461 9 N 9.349837 12.805267 15.742134 9.479365 11.039041 10 C 3.851515 2.893290 5.669159 1.405815 2.467430 11 C 2.835541 3.116439 6.370371 2.391566 3.829669 12 C 3.661377 2.935499 6.370871 2.406271 1.449137 13 C 5.012189 2.370434 4.133248 2.419189 2.855187 14 C 3.922280 4.134012 6.402153 2.818230 5.018896 15 C 1.745966 4.153753 7.835832 3.016224 4.308510 16 C 5.231399 1.353049 3.587831 3.733785 3.362922 17 C 6.247530 3.614076 3.610180 2.745296 3.620821 18 C 2.535069 6.243960 9.959485 4.363627 5.646589 19 C 6.538406 2.333588 2.343382 4.863912 4.390952 20 C 7.394978 4.108410 2.353587 4.132988 4.593514 21 C 5.937400 3.555737 5.814134 4.190673 1.341070 22 C 1.716225 6.002649 10.141796 5.112986 5.860033 23 C 7.493177 3.588234 1.340296 4.989199 4.892306 24 C 3.982661 7.617129 11.111815 5.146906 6.593853 25 C 7.096580 5.170937 6.301296 4.036131 2.088696 26 C 4.708262 8.719847 12.419113 6.528628 7.775121 27 C 4.968191 8.013126 11.033583 4.830072 6.594142 28 C 6.082094 9.986511 13.516882 7.442360 8.778444 29 C 6.286820 9.373259 12.249914 6.000497 7.747691 30 C 6.761086 10.280993 13.441310 7.216838 8.767272 31 C 8.192491 11.673319 14.701656 8.444506 10.004379 32 H 2.777007 2.372473 6.074011 3.303616 4.076894 33 H 3.338382 3.901874 7.420358 2.565146 2.075202 34 H 3.336899 2.312710 6.391703 3.351555 2.059514 35 H 4.386459 4.980950 6.952668 2.527041 5.198405 36 H 4.789870 3.949264 5.472958 3.107545 5.152066 37 H 3.830253 4.650577 7.094707 3.845664 5.928534 38 H 5.213082 4.582612 6.355719 0.972386 2.491087 39 H 6.453391 4.491303 4.493918 2.326340 3.858554 40 H 6.945161 2.570809 2.607633 5.835573 5.078174 41 H 8.347636 5.191295 2.596875 4.752234 5.402215 42 H 5.814301 3.127794 5.824811 4.845487 2.128443 43 H 2.453390 6.810723 11.099982 6.152551 6.675017 44 H 8.044127 6.173601 6.756011 4.637676 3.129482 45 H 4.442691 8.712076 12.664292 7.040811 8.069340 46 H 4.894777 7.377818 10.104004 3.874623 5.877034 47 H 6.784171 10.854068 14.514233 8.489819 9.715233 48 H 7.107579 9.835971 12.359838 6.139627 8.008621 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973457 2.255306 0.000000 9 N 7.611103 10.680538 12.748294 0.000000 10 C 3.200177 2.981605 4.423339 10.324821 0.000000 11 C 2.490238 4.472456 5.863321 10.042291 1.558599 12 C 3.541260 2.429310 3.603096 10.334515 1.548933 13 C 4.650014 3.362084 4.201300 11.772551 1.536013 14 C 3.032869 5.406405 6.925549 10.122307 2.553259 15 C 1.296654 4.929659 6.483991 8.868018 2.546134 16 C 5.507938 4.198688 4.377135 12.877851 2.574837 17 C 5.473223 3.653246 4.519138 12.161086 2.547703 18 C 1.378991 6.022129 7.793608 6.865183 4.407851 19 C 6.840798 5.094359 4.849052 14.176887 3.864533 20 C 6.812759 4.642371 4.977043 13.517857 3.841983 21 C 6.040710 2.199887 1.322737 12.280573 3.533178 22 C 2.313651 6.499003 7.976457 7.768113 4.789610 23 C 7.379229 5.254955 5.111240 14.443810 4.328870 24 C 2.457147 6.729923 8.657664 5.389705 5.510406 25 C 6.436830 1.322013 1.355126 11.785001 4.084817 26 C 3.735501 7.964012 9.807223 4.831774 6.813818 27 C 2.838202 6.450406 8.553027 4.833433 5.537793 28 C 4.872705 8.807750 10.731133 3.509085 7.905300 29 C 4.220960 7.461245 9.593932 3.510730 6.830996 30 C 5.068041 8.584780 10.635010 2.595290 7.914028 31 C 6.469443 9.714166 11.780115 1.159791 9.235025 32 H 3.327486 4.962626 5.977144 10.938243 2.141369 33 H 2.951533 2.718513 4.199873 9.345499 2.163478 34 H 3.976359 3.304518 3.917402 10.975282 2.197462 35 H 2.803748 5.331242 7.108119 9.337642 2.827463 36 H 4.066463 5.510934 6.830778 11.083720 2.770459 37 H 3.274995 6.411624 7.883270 10.192301 3.500291 38 H 3.764306 1.996872 4.087490 9.635982 1.934687 39 H 5.242357 3.554699 4.842224 11.456419 2.710671 40 H 7.576876 5.914006 5.370796 15.019907 4.726424 41 H 7.552467 5.229936 5.584466 13.925185 4.710795 42 H 6.364438 3.227649 2.151828 12.875988 3.923154 43 H 3.355993 7.346524 8.722804 7.733466 5.805872 44 H 7.160241 2.101066 2.149709 11.985184 4.924159 45 H 4.091082 8.422390 10.118320 5.633871 7.122891 46 H 2.466949 5.636617 7.806214 5.652136 4.733054 47 H 5.836158 9.788771 11.652366 3.490277 8.894204 48 H 4.853304 7.545112 9.732858 3.492901 7.143049 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526139 2.528856 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896303 3.869162 2.494556 0.000000 16 C 3.170512 3.086919 1.393641 3.849577 4.491623 17 C 3.562001 3.642062 1.394810 3.622546 4.909169 18 C 3.672101 4.400841 5.887072 4.292272 2.217468 19 C 4.449647 4.387736 2.448793 4.871431 5.830573 20 C 4.739876 4.801610 2.438290 4.685721 6.164764 21 C 4.828284 2.528849 3.454661 6.032438 5.409224 22 C 3.915571 4.543214 6.178594 4.770869 2.436467 23 C 5.074376 5.076023 2.792961 5.197874 6.527215 24 C 4.939033 5.509522 7.016598 5.349851 3.585025 25 C 5.612309 3.474089 4.081541 6.530623 6.170592 26 C 6.159492 6.689238 8.322414 6.587540 4.722770 27 C 5.220281 5.693188 7.001664 5.434443 4.122904 28 C 7.352166 7.800747 9.418727 7.671515 5.972018 29 C 6.581469 6.962133 8.269290 6.701991 5.507719 30 C 7.534775 7.920707 9.396839 7.722585 6.301284 31 C 8.915409 9.243661 10.698158 9.036371 7.718567 32 H 1.093615 2.824076 2.632006 2.150819 2.110657 33 H 2.842602 1.091717 3.462004 4.179844 2.621737 34 H 2.744586 1.089074 2.865155 4.224253 3.062802 35 H 2.166128 4.185479 3.545709 1.090457 2.752217 36 H 2.171153 4.246269 2.708446 1.092591 3.446978 37 H 2.164007 4.705902 4.020404 1.092515 2.726580 38 H 3.223500 2.422059 2.716998 3.776159 3.753175 39 H 3.745550 3.883457 2.129416 3.619060 4.932961 40 H 5.164520 5.067023 3.424222 5.655704 6.474247 41 H 5.619654 5.710769 3.422446 5.384854 7.020068 42 H 4.984801 2.864846 3.749557 6.270970 5.561898 43 H 4.950745 5.414045 7.177966 5.814513 3.496235 44 H 6.468167 4.457167 4.879837 7.254326 7.021530 45 H 6.339698 6.909237 8.604564 6.862976 4.847313 46 H 4.573952 5.045331 6.138887 4.715702 3.720017 47 H 8.288882 8.727451 10.410879 8.628990 6.866793 48 H 7.047587 7.361264 8.504342 7.054725 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627322 6.793876 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501202 4.154190 6.828298 4.223166 4.787194 22 C 6.651574 7.277217 1.367456 8.006419 8.546603 23 C 2.365129 2.384413 8.632650 1.386066 1.385038 24 C 7.895906 7.766029 1.475714 9.249712 9.138943 25 C 4.674052 4.182143 7.305863 5.286798 4.844223 26 C 9.119997 9.130660 2.510380 10.485507 10.497982 27 C 8.066303 7.523140 2.483069 9.373314 8.901622 28 C 10.307857 10.118169 3.780687 11.666213 11.498524 29 C 9.384206 8.687935 3.762729 10.673097 10.054906 30 C 10.427988 9.922271 4.269929 11.753254 11.299915 31 C 11.775256 11.141323 5.705404 13.085561 12.508579 32 H 2.753709 3.842868 4.310542 3.981005 4.812588 33 H 4.137417 4.473397 3.607839 5.461302 5.725701 34 H 2.924676 4.164666 4.682082 4.205551 5.163155 35 H 4.574975 3.832652 4.105469 5.597483 4.991559 36 H 3.391998 2.997374 5.355272 4.177780 3.849493 37 H 4.569192 4.624491 4.322830 5.536277 5.579596 38 H 3.998276 2.880400 4.907287 5.047653 4.194146 39 H 3.349862 1.083013 6.583162 3.865743 2.146275 40 H 2.151708 3.865137 8.644327 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083097 42 H 3.400909 4.638260 7.077450 4.050057 5.152008 43 H 7.568298 8.314294 2.211833 8.912777 9.570697 44 H 5.558755 4.721645 8.034092 6.054401 5.274946 45 H 9.259386 9.532729 2.740658 10.625310 10.872735 46 H 7.287554 6.551017 2.670797 8.552503 7.921238 47 H 11.248263 11.153813 4.655690 12.614232 12.531875 48 H 9.708754 8.758036 4.630041 10.943871 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 4.794286 8.840251 0.000000 24 C 7.829293 2.538730 9.780065 0.000000 25 C 2.089990 7.711059 5.337782 8.006614 0.000000 26 C 8.953557 3.033738 11.087593 1.400236 9.207853 27 C 7.896615 3.763326 9.716036 1.400044 7.711981 28 C 9.981727 4.413858 12.185015 2.421473 10.024024 29 C 9.042199 4.946641 10.945735 2.421408 8.664316 30 C 10.022894 5.209770 12.122488 2.794417 9.778720 31 C 11.253686 6.621354 13.393873 4.229915 10.857586 32 H 4.831880 4.222488 4.841617 5.693524 5.970062 33 H 3.241119 3.836180 6.112123 4.600722 3.883498 34 H 2.645705 4.504009 5.151869 5.938456 4.135605 35 H 6.340312 4.877275 5.743001 4.911776 6.511209 36 H 6.021304 5.792510 4.343431 6.409686 6.494514 37 H 6.910463 4.659550 5.958468 5.393176 7.551625 38 H 3.708019 5.652567 5.092824 5.579097 3.189907 39 H 4.607713 7.257081 3.370056 7.384753 4.200467 40 H 4.708931 8.511664 2.161046 9.969480 6.012616 41 H 5.595765 9.416789 2.143682 9.809141 5.324043 42 H 1.080353 6.922722 4.875006 8.198096 3.149384 43 H 7.616005 1.079835 9.810055 2.943351 8.514782 44 H 3.134032 8.550193 5.900701 8.599076 1.080329 45 H 9.170513 2.746955 11.342245 2.161772 9.649586 46 H 7.207947 4.023334 8.800288 2.145806 6.905001 47 H 10.881921 5.078139 13.181353 3.404477 10.986178 48 H 9.309695 5.884911 11.086391 3.404585 8.693551 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454064 2.454857 1.435500 32 H 6.805356 6.145120 8.074223 7.523534 8.389464 33 H 5.741832 4.807163 6.813708 6.044172 6.944335 34 H 7.004618 6.342011 8.210368 7.651014 8.496120 35 H 6.207006 4.750853 7.156712 5.931093 7.039561 36 H 7.668315 6.413735 8.735332 7.651603 8.729674 37 H 6.494863 5.649286 7.607961 6.895898 7.784557 38 H 6.938005 5.164387 7.776930 6.238539 7.474527 39 H 8.777677 6.964122 9.657503 8.036328 9.329502 40 H 11.147371 10.200580 12.376790 11.527577 12.552418 41 H 11.190842 9.444731 12.118782 10.519528 11.815021 42 H 9.254214 8.431806 10.364974 9.635391 10.539111 43 H 2.931792 4.299646 4.260696 5.300794 5.285376 44 H 9.803714 8.154157 10.512441 8.987111 10.140335 45 H 1.084404 3.401711 2.132161 3.872102 3.385411 46 H 3.391586 1.083546 3.871719 2.147189 3.394386 47 H 2.147330 3.872224 1.084007 3.406955 2.156695 48 H 3.871942 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796137 0.000000 33 H 8.257965 3.317136 0.000000 34 H 9.860016 2.596385 1.778835 0.000000 35 H 8.288784 3.058564 4.272316 4.725603 0.000000 36 H 10.016808 2.494695 4.740901 4.534340 1.776170 37 H 9.103401 2.476310 4.895688 4.856776 1.774557 38 H 8.640469 4.034845 2.565183 3.477632 3.474091 39 H 10.479680 4.295689 4.508387 4.620559 3.509687 40 H 13.911391 4.513901 6.141292 4.680239 6.475764 41 H 12.960223 5.787068 6.573643 6.163877 5.544912 42 H 11.818389 4.753986 3.635545 2.542196 6.738450 43 H 6.625768 5.158463 4.667420 5.278384 5.935434 44 H 11.123743 6.907371 4.773280 5.187207 7.119079 45 H 4.584177 6.831632 6.000041 7.059208 6.641332 46 H 4.599203 5.581939 4.261230 5.806925 3.945396 47 H 2.674589 8.949803 7.729713 9.069292 8.158059 48 H 2.675618 8.054451 6.494202 8.154376 6.174916 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811598 0.000000 39 H 3.131748 4.675468 2.403588 0.000000 40 H 4.990377 6.194757 6.024056 4.948079 0.000000 41 H 4.508973 6.276594 4.742871 2.495744 4.297129 42 H 6.247706 7.042048 4.524314 5.262419 4.303741 43 H 6.831715 5.626798 6.640822 8.315162 9.350503 44 H 7.181773 8.308154 3.714363 4.576920 6.810780 45 H 7.951037 6.659903 7.492023 9.290209 11.199503 46 H 5.617819 5.089983 4.205367 5.936277 9.431986 47 H 9.705064 8.495865 8.823633 10.718781 13.287664 48 H 7.919542 7.341537 6.292855 8.001151 11.855578 41 42 43 44 45 41 H 0.000000 42 H 6.050872 0.000000 43 H 10.459957 7.592922 0.000000 44 H 5.556161 4.165024 9.356839 0.000000 45 H 11.634950 9.349034 2.297723 10.327019 0.000000 46 H 8.420644 7.812129 4.764514 7.317625 4.293871 47 H 13.172276 11.218693 4.718784 11.484548 2.456185 48 H 10.454755 9.996682 6.316777 8.893099 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7609479545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7188039717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000618 -0.000002673 -0.000001649 2 9 0.000000367 -0.000001812 -0.000000183 3 9 -0.000000127 0.000001494 0.000000109 4 8 -0.000000168 0.000001671 0.000000793 5 7 0.000000243 -0.000000254 0.000002120 6 7 -0.000000115 -0.000000391 -0.000001305 7 7 -0.000000268 0.000000212 0.000003093 8 7 -0.000000146 -0.000000911 0.000004277 9 7 -0.000000207 0.000001587 -0.000000092 10 6 -0.000000287 0.000000020 -0.000000180 11 6 0.000000126 -0.000000568 -0.000001753 12 6 0.000000058 -0.000001146 0.000001224 13 6 0.000000165 0.000000576 0.000000436 14 6 -0.000000224 0.000001161 -0.000002044 15 6 -0.000000026 -0.000000888 -0.000001488 16 6 0.000000064 -0.000000439 -0.000000703 17 6 -0.000000047 0.000001809 0.000000467 18 6 0.000000578 -0.000001079 -0.000001017 19 6 -0.000000089 -0.000000214 -0.000000211 20 6 -0.000000325 0.000002125 0.000000312 21 6 -0.000000041 -0.000001157 0.000003411 22 6 0.000000147 -0.000002408 -0.000001817 23 6 -0.000000266 0.000001003 0.000000181 24 6 -0.000000003 -0.000000628 -0.000001155 25 6 0.000000686 0.000000318 0.000004046 26 6 -0.000000222 -0.000001366 -0.000001487 27 6 -0.000000117 0.000000617 0.000000102 28 6 0.000000372 -0.000000517 -0.000001636 29 6 -0.000000065 0.000001446 -0.000000349 30 6 -0.000000204 0.000000368 -0.000000214 31 6 -0.000000020 0.000001243 -0.000000298 32 1 0.000000000 -0.000001148 -0.000001710 33 1 0.000000178 -0.000001147 0.000001091 34 1 0.000000328 -0.000001892 0.000000821 35 1 -0.000000253 0.000001678 -0.000002129 36 1 -0.000000231 0.000001280 -0.000002477 37 1 -0.000000011 0.000000510 -0.000003502 38 1 -0.000000176 0.000001297 0.000001351 39 1 -0.000000529 0.000002553 0.000000366 40 1 0.000000137 -0.000000953 -0.000000412 41 1 -0.000000362 0.000003182 0.000000556 42 1 0.000000418 -0.000002407 0.000002857 43 1 0.000000406 -0.000003364 -0.000001663 44 1 -0.000000218 0.000001206 0.000004991 45 1 0.000000295 -0.000002356 -0.000001776 46 1 -0.000000284 0.000001362 -0.000000266 47 1 0.000000122 -0.000001323 -0.000001413 48 1 -0.000000274 0.000002323 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000139 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 29 38 DE= 5.50D-11 DEPred=-4.36D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00299 0.00364 0.00435 0.00587 Eigenvalues --- 0.00710 0.00974 0.01185 0.01502 0.01528 Eigenvalues --- 0.01701 0.01795 0.01923 0.02073 0.02101 Eigenvalues --- 0.02146 0.02152 0.02161 0.02190 0.02202 Eigenvalues --- 0.02208 0.02215 0.02218 0.02245 0.02255 Eigenvalues --- 0.02277 0.02287 0.02290 0.02332 0.02468 Eigenvalues --- 0.02505 0.02573 0.02790 0.02940 0.03879 Eigenvalues --- 0.04911 0.05108 0.05248 0.05531 0.05622 Eigenvalues --- 0.05690 0.05918 0.06437 0.06519 0.06840 Eigenvalues --- 0.07951 0.08252 0.08363 0.09351 0.12306 Eigenvalues --- 0.13908 0.15011 0.15319 0.15922 0.15956 Eigenvalues --- 0.15996 0.16001 0.16005 0.16006 0.16016 Eigenvalues --- 0.16024 0.16062 0.16106 0.16391 0.16889 Eigenvalues --- 0.17596 0.19273 0.20449 0.21573 0.21981 Eigenvalues --- 0.22706 0.22767 0.23206 0.23951 0.24058 Eigenvalues --- 0.24225 0.24664 0.24909 0.24969 0.25150 Eigenvalues --- 0.25246 0.25561 0.25883 0.26651 0.27134 Eigenvalues --- 0.27642 0.28704 0.29527 0.31163 0.31537 Eigenvalues --- 0.32434 0.32742 0.32938 0.34359 0.34503 Eigenvalues --- 0.34548 0.34692 0.34724 0.34858 0.34931 Eigenvalues --- 0.35486 0.35489 0.35531 0.35623 0.35651 Eigenvalues --- 0.35689 0.35740 0.35987 0.36054 0.36259 Eigenvalues --- 0.36302 0.39686 0.41683 0.41950 0.42618 Eigenvalues --- 0.42952 0.43431 0.44080 0.45663 0.46324 Eigenvalues --- 0.46665 0.46738 0.47295 0.47753 0.47841 Eigenvalues --- 0.48078 0.48996 0.49456 0.49894 0.52080 Eigenvalues --- 0.52655 0.53658 0.54934 0.56144 0.61070 Eigenvalues --- 0.63468 0.65153 1.28355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.63972541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38098 0.61902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02507 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11823 0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00739 0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12301 0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.675032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710307 2.595257 2 9 0 -3.549846 -0.978290 1.772308 3 9 0 -6.993172 -0.952014 -1.392078 4 8 0 -0.814878 0.230131 -1.271321 5 7 0 -2.110126 2.017345 0.699273 6 7 0 1.553254 -1.056711 0.251089 7 7 0 -1.842826 2.724456 -0.423133 8 7 0 -3.649950 3.570789 0.627785 9 7 0 8.624553 1.003958 -1.667056 10 6 0 -1.512286 -0.225089 -0.138752 11 6 0 -0.879970 -1.585511 0.283928 12 6 0 -1.358449 0.815100 0.998585 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816991 -2.562772 -0.894353 15 6 0 0.486863 -1.414889 0.895937 16 6 0 -3.943202 -0.794342 0.490833 17 6 0 -3.470587 -0.256752 -1.768122 18 6 0 2.655288 -0.987979 1.077174 19 6 0 -5.286950 -0.974779 0.214074 20 6 0 -4.810322 -0.427837 -2.099027 21 6 0 -3.193813 2.528139 1.301917 22 6 0 2.412470 -1.306113 2.384754 23 6 0 -5.696808 -0.783867 -1.096173 24 6 0 3.949637 -0.574727 0.501316 25 6 0 -2.793058 3.643565 -0.419501 26 6 0 5.148112 -0.723074 1.210055 27 6 0 3.983998 -0.018824 -0.783174 28 6 0 6.352228 -0.316776 0.657999 29 6 0 5.183036 0.388941 -1.346192 30 6 0 6.372928 0.242740 -0.624814 31 6 0 7.618206 0.663557 -1.201752 32 1 0 -1.533994 -2.002961 1.054630 33 1 0 -0.303046 1.077065 1.095251 34 1 0 -1.721763 0.427217 1.949181 35 1 0 -0.154813 -2.176406 -1.669812 36 1 0 -1.811687 -2.712795 -1.320765 37 1 0 -0.436232 -3.529543 -0.556766 38 1 0 -1.005256 1.178595 -1.369853 39 1 0 -2.756039 0.015032 -2.535242 40 1 0 -5.984596 -1.252137 0.993808 41 1 0 -5.164879 -0.289002 -3.112985 42 1 0 -3.601897 2.117674 2.214139 43 1 0 3.096822 -1.312753 3.220016 44 1 0 -2.862567 4.390592 -1.196824 45 1 0 5.149717 -1.170819 2.197705 46 1 0 3.056715 0.090609 -1.332941 47 1 0 7.276199 -0.436254 1.212139 48 1 0 5.202010 0.821150 -2.340213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603176 4.266616 6.291531 0.000000 5 N 5.071043 3.492568 6.085637 2.958891 0.000000 6 N 2.560267 5.325588 8.703583 3.095440 4.803232 7 N 5.961658 4.630790 6.401668 2.828030 1.353237 8 N 7.154697 4.691916 5.976012 4.775377 2.188460 9 N 9.349836 12.805254 15.742133 9.479360 11.039012 10 C 3.851524 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116446 6.370365 2.391567 3.829669 12 C 3.661393 2.935493 6.370877 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855185 14 C 3.922273 4.134025 6.402147 2.818230 5.018895 15 C 1.745967 4.153753 7.835827 3.016228 4.308510 16 C 5.231401 1.353050 3.587831 3.733784 3.362915 17 C 6.247531 3.614075 3.610181 2.745297 3.620829 18 C 2.535069 6.243956 9.959482 4.363631 5.646587 19 C 6.538405 2.333588 2.343382 4.863912 4.390949 20 C 7.394975 4.108410 2.353587 4.132988 4.593523 21 C 5.937412 3.555710 5.814138 4.190671 1.341070 22 C 1.716224 6.002647 10.141792 5.112994 5.860042 23 C 7.493174 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617121 11.111811 5.146906 6.593841 25 C 7.096600 5.170910 6.301286 4.036128 2.088695 26 C 4.708263 8.719847 12.419110 6.528635 7.775140 27 C 4.968187 8.013106 11.033579 4.830060 6.594086 28 C 6.082094 9.986509 13.516880 7.442365 8.778454 29 C 6.286817 9.373239 12.249911 6.000484 7.747634 30 C 6.761085 10.280981 13.441308 7.216834 8.767248 31 C 8.192489 11.673306 14.701655 8.444501 10.004352 32 H 2.777006 2.372482 6.074002 3.303616 4.076893 33 H 3.338410 3.901872 7.420361 2.565138 2.075202 34 H 3.336907 2.312709 6.391717 3.351554 2.059515 35 H 4.386460 4.980956 6.952656 2.527034 5.198399 36 H 4.789862 3.949279 5.472953 3.107553 5.152071 37 H 3.830237 4.650599 7.094707 3.845662 5.928534 38 H 5.213101 4.582605 6.355716 0.972386 2.491088 39 H 6.453393 4.491303 4.493917 2.326343 3.858568 40 H 6.945159 2.570809 2.607634 5.835573 5.078167 41 H 8.347631 5.191295 2.596875 4.752234 5.402227 42 H 5.814306 3.127766 5.824821 4.845485 2.128442 43 H 2.453391 6.810721 11.099978 6.152560 6.675028 44 H 8.044149 6.173572 6.755994 4.637673 3.129481 45 H 4.442693 8.712085 12.664287 7.040824 8.069387 46 H 4.894771 7.377789 10.103998 3.874596 5.876942 47 H 6.784172 10.854071 14.514231 8.489828 9.715260 48 H 7.107575 9.835944 12.359835 6.139607 8.008538 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973449 2.255306 0.000000 9 N 7.611103 10.680518 12.748268 0.000000 10 C 3.200173 2.981601 4.423333 10.324813 0.000000 11 C 2.490238 4.472454 5.863314 10.042292 1.558599 12 C 3.541248 2.429310 3.603095 10.334487 1.548933 13 C 4.650010 3.362075 4.201289 11.772545 1.536012 14 C 3.032873 5.406401 6.925542 10.122321 2.553259 15 C 1.296654 4.929663 6.483989 8.868018 2.546135 16 C 5.507935 4.198673 4.377113 12.877843 2.574836 17 C 5.473218 3.653246 4.519138 12.161085 2.547703 18 C 1.378992 6.022136 7.793608 6.865183 4.407850 19 C 6.840795 5.094347 4.849032 14.176881 3.864533 20 C 6.812755 4.642371 4.977045 13.517858 3.841982 21 C 6.040698 2.199888 1.322737 12.280542 3.533175 22 C 2.313651 6.499020 7.976468 7.768111 4.789614 23 C 7.379225 5.254950 5.111232 14.443808 4.328870 24 C 2.457147 6.729921 8.657656 5.389705 5.510402 25 C 6.436826 1.322013 1.355127 11.784980 4.084811 26 C 3.735496 7.964042 9.807251 4.831775 6.813822 27 C 2.838208 6.450355 8.552969 4.833434 5.537775 28 C 4.872702 8.807772 10.731152 3.509085 7.905301 29 C 4.220964 7.461193 9.593872 3.510731 6.830980 30 C 5.068041 8.584766 10.634990 2.595290 7.914020 31 C 6.469444 9.714148 11.780091 1.159790 9.235017 32 H 3.327487 4.962624 5.977135 10.938245 2.141369 33 H 2.951518 2.718513 4.199875 9.345464 2.163476 34 H 3.976342 3.304517 3.917401 10.975247 2.197464 35 H 2.803760 5.331233 7.108107 9.337664 2.827457 36 H 4.066469 5.510936 6.830775 11.083739 2.770465 37 H 3.274993 6.411620 7.883264 10.192310 3.500292 38 H 3.764308 1.996870 4.087488 9.635976 1.934687 39 H 5.242354 3.554708 4.842234 11.456422 2.710672 40 H 7.576873 5.913990 5.370769 15.019899 4.726423 41 H 7.552462 5.229940 5.584475 13.925188 4.710794 42 H 6.364422 3.227649 2.151829 12.875950 3.923150 43 H 3.355993 7.346544 8.722819 7.733461 5.805877 44 H 7.160240 2.101066 2.149709 11.985171 4.924153 45 H 4.091074 8.422447 10.118381 5.633872 7.122901 46 H 2.466960 5.636524 7.806116 5.652137 4.733024 47 H 5.836153 9.788811 11.652407 3.490277 8.894210 48 H 4.853311 7.545030 9.732765 3.492901 7.143025 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849582 4.491622 17 C 3.561994 3.642068 1.394810 3.622536 4.909164 18 C 3.672102 4.400835 5.887071 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871433 5.830570 20 C 4.739868 4.801616 2.438290 4.685710 6.164758 21 C 4.828280 2.528849 3.454656 6.032434 5.409221 22 C 3.915571 4.543219 6.178595 4.770865 2.436467 23 C 5.074371 5.076029 2.792961 5.197869 6.527210 24 C 4.939033 5.509507 7.016594 5.349856 3.585025 25 C 5.612305 3.474089 4.081528 6.530616 6.170594 26 C 6.159487 6.689247 8.322415 6.587524 4.722766 27 C 5.220287 5.693138 7.001652 5.434476 4.122907 28 C 7.352163 7.800748 9.418727 7.671505 5.972016 29 C 6.581474 6.962084 8.269278 6.702022 5.507721 30 C 7.534776 7.920682 9.396833 7.722596 6.301284 31 C 8.915410 9.243634 10.698153 9.036385 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842604 1.091717 3.462003 4.179842 2.621740 34 H 2.744587 1.089074 2.865162 4.224255 3.062794 35 H 2.166128 4.185473 3.545702 1.090457 2.752221 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726574 38 H 3.223502 2.422059 2.716994 3.776158 3.753183 39 H 3.745543 3.883465 2.129417 3.619046 4.932958 40 H 5.164520 5.067024 3.424223 5.655709 6.474245 41 H 5.619644 5.710776 3.422446 5.384838 7.020061 42 H 4.984795 2.864844 3.749554 6.270964 5.561890 43 H 4.950746 5.414051 7.177967 5.814509 3.496235 44 H 6.468162 4.457167 4.879822 7.254318 7.021534 45 H 6.339688 6.909268 8.604569 6.862942 4.847306 46 H 4.573962 5.045252 6.138868 4.715760 3.720022 47 H 8.288876 8.727464 10.410882 8.628970 6.866789 48 H 7.047596 7.361197 8.504326 7.054772 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793875 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132486 2.424202 0.000000 21 C 3.501188 4.154197 6.828292 4.223157 4.787203 22 C 6.651572 7.277217 1.367455 8.006416 8.546601 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766027 1.475713 9.249707 9.138941 25 C 4.674030 4.182141 7.305868 5.286778 4.844221 26 C 9.119997 9.130660 2.510379 10.485506 10.497980 27 C 8.066289 7.523135 2.483068 9.373304 8.901619 28 C 10.307856 10.118169 3.780686 11.666212 11.498523 29 C 9.384192 8.687930 3.762728 10.673087 10.054904 30 C 10.427980 9.922269 4.269928 11.753248 11.299914 31 C 11.775248 11.141322 5.705404 13.085555 12.508579 32 H 2.753708 3.842859 4.310543 3.981001 4.812576 33 H 4.137418 4.473398 3.607834 5.461304 5.725703 34 H 2.924684 4.164677 4.682066 4.205561 5.163167 35 H 4.574974 3.832635 4.105479 5.597479 4.991541 36 H 3.392007 2.997369 5.355275 4.177784 3.849485 37 H 4.569205 4.624484 4.322823 5.536287 5.579589 38 H 3.998270 2.880398 4.907297 5.047648 4.194144 39 H 3.349861 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400898 4.638269 7.077437 4.050053 5.152021 43 H 7.568298 8.314295 2.211832 8.912774 9.570695 44 H 5.558731 4.721639 8.034103 6.054376 5.274938 45 H 9.259391 9.532730 2.740657 10.625311 10.872732 46 H 7.287533 6.551008 2.670796 8.552488 7.921234 47 H 11.248266 11.153815 4.655689 12.614232 12.531875 48 H 9.708735 8.758030 4.630040 10.943858 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794288 8.840248 0.000000 24 C 7.829280 2.538729 9.780062 0.000000 25 C 2.089991 7.711076 5.337772 8.006612 0.000000 26 C 8.953577 3.033741 11.087591 1.400236 9.207887 27 C 7.896556 3.763320 9.716031 1.400044 7.711928 28 C 9.981737 4.413860 12.185013 2.421473 10.024050 29 C 9.042138 4.946636 10.945730 2.421408 8.664261 30 C 10.022868 5.209767 12.122485 2.794416 9.778706 31 C 11.253656 6.621352 13.393871 4.229916 10.857568 32 H 4.831875 4.222488 4.841607 5.693524 5.970056 33 H 3.241121 3.836194 6.112126 4.600705 3.883499 34 H 2.645705 4.504003 5.151882 5.938432 4.135604 35 H 6.340303 4.877279 5.742990 4.911790 6.511197 36 H 6.021305 5.792506 4.343428 6.409694 6.494512 37 H 6.910461 4.659537 5.958469 5.393174 7.551619 38 H 3.708019 5.652583 5.092820 5.579101 3.189904 39 H 4.607726 7.257084 3.370056 7.384754 4.200474 40 H 4.708916 8.511660 2.161045 9.969474 6.012592 41 H 5.595779 9.416786 2.143682 9.809139 5.324047 42 H 1.080353 6.922719 4.875014 8.198075 3.149385 43 H 7.616013 1.079835 9.810052 2.943349 8.514803 44 H 3.134033 8.550214 5.900685 8.599081 1.080329 45 H 9.170563 2.746964 11.342243 2.161771 9.649650 46 H 7.207852 4.023325 8.800280 2.145806 6.904905 47 H 10.881951 5.078143 13.181352 3.404477 10.986225 48 H 9.309606 5.884904 11.086385 3.404585 8.693462 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145125 8.074220 7.523539 8.389465 33 H 5.741846 4.807098 6.813710 6.044109 6.944303 34 H 7.004617 6.341957 8.210359 7.650961 8.496088 35 H 6.206998 4.750899 7.156710 5.931135 7.039580 36 H 7.668301 6.413770 8.735326 7.651638 8.729689 37 H 6.494830 5.649322 7.607937 6.895933 7.784562 38 H 6.938026 5.164364 7.776946 6.238515 7.474524 39 H 8.777679 6.964122 9.657505 8.036328 9.329504 40 H 11.147369 10.200567 12.376788 11.527564 12.552410 41 H 11.190839 9.444732 12.118780 10.519530 11.815021 42 H 9.254225 8.431743 10.364975 9.635327 10.539078 43 H 2.931800 4.299634 4.260700 5.300784 5.285371 44 H 9.803755 8.154109 10.512475 8.987060 10.140328 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257932 3.317144 0.000000 34 H 9.859982 2.596390 1.778836 0.000000 35 H 8.288805 3.058564 4.272308 4.725600 0.000000 36 H 10.016826 2.494691 4.740904 4.534348 1.776170 37 H 9.103410 2.476314 4.895685 4.856780 1.774556 38 H 8.640464 4.034845 2.565179 3.477633 3.474084 39 H 10.479683 4.295680 4.508389 4.620570 3.509665 40 H 13.911383 4.513899 6.141293 4.680247 6.475763 41 H 12.960225 5.787054 6.573645 6.163890 5.544890 42 H 11.818353 4.753978 3.635546 2.542194 6.738441 43 H 6.625763 5.158463 4.667436 5.278378 5.935439 44 H 11.123732 6.907363 4.773282 5.187207 7.119066 45 H 4.584177 6.831623 6.000084 7.059229 6.641305 46 H 4.599204 5.581948 4.261127 5.806848 3.945472 47 H 2.674588 8.949798 7.729732 9.069296 8.158046 48 H 2.675619 8.054459 6.494116 8.154306 6.174976 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974374 4.811596 0.000000 39 H 3.131739 4.675455 2.403592 0.000000 40 H 4.990384 6.194771 6.024050 4.948079 0.000000 41 H 4.508959 6.276580 4.742870 2.495742 4.297129 42 H 6.247706 7.042045 4.524313 5.262433 4.303730 43 H 6.831711 5.626785 6.640839 8.315166 9.350498 44 H 7.181769 8.308147 3.714360 4.576924 6.810751 45 H 7.951005 6.659844 7.492056 9.290211 11.199504 46 H 5.617879 5.090052 4.205316 5.936274 9.431968 47 H 9.705046 8.495826 8.823657 10.718784 13.287664 48 H 7.919595 7.341593 6.292814 8.001150 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050889 0.000000 43 H 10.459955 7.592921 0.000000 44 H 5.556160 4.165025 9.356866 0.000000 45 H 11.634944 9.349075 2.297747 10.327091 0.000000 46 H 8.420645 7.812034 4.764499 7.317532 4.293871 47 H 13.172274 11.218713 4.718793 11.484604 2.456187 48 H 10.454759 9.996592 6.316763 8.893011 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617988208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196547895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2700 1512. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000002607 -0.000001814 2 9 0.000000236 -0.000001783 -0.000000498 3 9 -0.000000148 0.000001440 0.000000131 4 8 -0.000000131 0.000001266 0.000000401 5 7 0.000000206 -0.000000811 0.000002468 6 7 0.000000069 -0.000000240 -0.000001240 7 7 0.000000013 0.000000378 0.000003064 8 7 0.000000009 -0.000000658 0.000004221 9 7 -0.000000198 0.000001635 -0.000000064 10 6 0.000000004 0.000000130 0.000000172 11 6 0.000000017 -0.000000325 -0.000001402 12 6 0.000000123 -0.000001013 0.000001184 13 6 -0.000000017 0.000000508 -0.000000115 14 6 -0.000000134 0.000000846 -0.000002487 15 6 0.000000159 -0.000000971 -0.000001287 16 6 -0.000000065 -0.000000573 0.000000045 17 6 -0.000000206 0.000001785 0.000000351 18 6 -0.000000074 -0.000001175 -0.000001406 19 6 0.000000184 -0.000000196 -0.000000074 20 6 -0.000000359 0.000002137 0.000000356 21 6 0.000000271 -0.000001256 0.000003099 22 6 0.000000389 -0.000002538 -0.000001437 23 6 -0.000000210 0.000001178 -0.000000075 24 6 0.000000164 -0.000000536 -0.000000984 25 6 -0.000000112 0.000000427 0.000004347 26 6 0.000000296 -0.000001333 -0.000001297 27 6 -0.000000144 0.000000827 -0.000000629 28 6 0.000000039 -0.000000799 -0.000001003 29 6 -0.000000156 0.000001317 -0.000000217 30 6 -0.000000018 0.000000633 -0.000000641 31 6 -0.000000268 0.000001104 -0.000000277 32 1 0.000000136 -0.000001069 -0.000001761 33 1 0.000000144 -0.000001139 0.000001232 34 1 0.000000293 -0.000001984 0.000000745 35 1 -0.000000241 0.000001689 -0.000002100 36 1 -0.000000194 0.000001348 -0.000002417 37 1 -0.000000116 0.000000564 -0.000003434 38 1 -0.000000205 0.000001377 0.000001431 39 1 -0.000000346 0.000002581 0.000000498 40 1 0.000000110 -0.000001008 -0.000000362 41 1 -0.000000437 0.000003197 0.000000504 42 1 0.000000329 -0.000002225 0.000002733 43 1 0.000000467 -0.000003344 -0.000001691 44 1 -0.000000125 0.000001196 0.000004960 45 1 0.000000275 -0.000002290 -0.000001836 46 1 -0.000000176 0.000001291 -0.000000231 47 1 0.000000173 -0.000001293 -0.000001350 48 1 -0.000000328 0.000002312 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000036 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= -7.41D-11 DEPred=-6.68D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00295 0.00338 0.00414 0.00597 Eigenvalues --- 0.00707 0.00971 0.01180 0.01500 0.01520 Eigenvalues --- 0.01714 0.01795 0.01925 0.02071 0.02101 Eigenvalues --- 0.02151 0.02155 0.02166 0.02192 0.02202 Eigenvalues --- 0.02207 0.02214 0.02216 0.02245 0.02255 Eigenvalues --- 0.02277 0.02286 0.02291 0.02336 0.02467 Eigenvalues --- 0.02505 0.02572 0.02773 0.02928 0.03877 Eigenvalues --- 0.04910 0.05099 0.05271 0.05576 0.05622 Eigenvalues --- 0.05689 0.05889 0.06474 0.06504 0.06831 Eigenvalues --- 0.08005 0.08257 0.08396 0.09342 0.12343 Eigenvalues --- 0.14422 0.14903 0.15319 0.15918 0.15960 Eigenvalues --- 0.15996 0.16002 0.16006 0.16006 0.16012 Eigenvalues --- 0.16024 0.16064 0.16109 0.16381 0.16804 Eigenvalues --- 0.17490 0.19249 0.20429 0.21920 0.22060 Eigenvalues --- 0.22739 0.22998 0.23181 0.23980 0.24053 Eigenvalues --- 0.24207 0.24673 0.24882 0.24970 0.25093 Eigenvalues --- 0.25241 0.25653 0.25880 0.26655 0.27131 Eigenvalues --- 0.27607 0.28988 0.29454 0.30870 0.31591 Eigenvalues --- 0.32444 0.32821 0.33217 0.34362 0.34512 Eigenvalues --- 0.34551 0.34688 0.34717 0.34847 0.35039 Eigenvalues --- 0.35473 0.35489 0.35515 0.35624 0.35664 Eigenvalues --- 0.35717 0.35755 0.35989 0.36061 0.36245 Eigenvalues --- 0.36296 0.39947 0.41707 0.42024 0.42612 Eigenvalues --- 0.42940 0.43326 0.44279 0.45684 0.46402 Eigenvalues --- 0.46668 0.46832 0.47257 0.47749 0.47868 Eigenvalues --- 0.48040 0.49178 0.49589 0.49917 0.51983 Eigenvalues --- 0.52632 0.53579 0.54847 0.56129 0.61049 Eigenvalues --- 0.63486 0.65298 1.28263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.69044931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89582 0.10418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.639865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710310 2.595252 2 9 0 -3.549841 -0.978282 1.772310 3 9 0 -6.993174 -0.952009 -1.392068 4 8 0 -0.814880 0.230134 -1.271327 5 7 0 -2.110126 2.017345 0.699272 6 7 0 1.553255 -1.056710 0.251086 7 7 0 -1.842840 2.724453 -0.423140 8 7 0 -3.649958 3.570782 0.627793 9 7 0 8.624559 1.003958 -1.667044 10 6 0 -1.512285 -0.225086 -0.138756 11 6 0 -0.879969 -1.585509 0.283922 12 6 0 -1.358444 0.815102 0.998580 13 6 0 -2.998291 -0.432514 -0.467530 14 6 0 -0.816990 -2.562768 -0.894361 15 6 0 0.486864 -1.414889 0.895932 16 6 0 -3.943200 -0.794336 0.490836 17 6 0 -3.470589 -0.256753 -1.768122 18 6 0 2.655288 -0.987981 1.077172 19 6 0 -5.286948 -0.974773 0.214081 20 6 0 -4.810326 -0.427837 -2.099023 21 6 0 -3.193810 2.528137 1.301924 22 6 0 2.412470 -1.306118 2.384751 23 6 0 -5.696809 -0.783864 -1.096166 24 6 0 3.949639 -0.574729 0.501316 25 6 0 -2.793077 3.643558 -0.419503 26 6 0 5.148111 -0.723070 1.210061 27 6 0 3.984003 -0.018832 -0.783176 28 6 0 6.352228 -0.316772 0.658007 29 6 0 5.183043 0.388932 -1.346193 30 6 0 6.372932 0.242738 -0.624809 31 6 0 7.618211 0.663556 -1.201743 32 1 0 -1.533994 -2.002960 1.054623 33 1 0 -0.303041 1.077070 1.095240 34 1 0 -1.721752 0.427220 1.949178 35 1 0 -0.154809 -2.176402 -1.669818 36 1 0 -1.811685 -2.712787 -1.320776 37 1 0 -0.436234 -3.529541 -0.556774 38 1 0 -1.005263 1.178596 -1.369861 39 1 0 -2.756044 0.015028 -2.535244 40 1 0 -5.984593 -1.252128 0.993816 41 1 0 -5.164884 -0.289004 -3.112981 42 1 0 -3.601883 2.117675 2.214152 43 1 0 3.096821 -1.312761 3.220013 44 1 0 -2.862597 4.390580 -1.196828 45 1 0 5.149714 -1.170809 2.197713 46 1 0 3.056722 0.090596 -1.332948 47 1 0 7.276198 -0.436244 1.212152 48 1 0 5.202019 0.821136 -2.340216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603179 4.266615 6.291531 0.000000 5 N 5.071043 3.492559 6.085632 2.958893 0.000000 6 N 2.560267 5.325586 8.703584 3.095443 4.803233 7 N 5.961664 4.630777 6.401651 2.828030 1.353237 8 N 7.154695 4.691900 5.975999 4.775380 2.188460 9 N 9.349835 12.805250 15.742141 9.479367 11.039016 10 C 3.851523 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116447 6.370365 2.391567 3.829668 12 C 3.661393 2.935491 6.370876 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855183 14 C 3.922273 4.134030 6.402149 2.818228 5.018894 15 C 1.745966 4.153751 7.835826 3.016231 4.308511 16 C 5.231397 1.353049 3.587831 3.733784 3.362909 17 C 6.247528 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243952 9.959481 4.363635 5.646589 19 C 6.538399 2.333588 2.343382 4.863911 4.390942 20 C 7.394972 4.108410 2.353587 4.132989 4.593522 21 C 5.937407 3.555699 5.814136 4.190675 1.341070 22 C 1.716224 6.002642 10.141789 5.112999 5.860044 23 C 7.493169 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617117 11.111814 5.146912 6.593845 25 C 7.096603 5.170893 6.301265 4.036129 2.088695 26 C 4.708262 8.719841 12.419111 6.528640 7.775139 27 C 4.968188 8.013105 11.033585 4.830067 6.594094 28 C 6.082093 9.986503 13.516882 7.442370 8.778454 29 C 6.286817 9.373238 12.249918 6.000491 7.747643 30 C 6.761084 10.280977 13.441314 7.216840 8.767252 31 C 8.192489 11.673303 14.701662 8.444508 10.004357 32 H 2.777006 2.372483 6.073997 3.303615 4.076892 33 H 3.338417 3.901872 7.420360 2.565135 2.075202 34 H 3.336900 2.312710 6.391720 3.351554 2.059514 35 H 4.386458 4.980961 6.952664 2.527034 5.198400 36 H 4.789862 3.949288 5.472956 3.107547 5.152068 37 H 3.830238 4.650602 7.094706 3.845661 5.928533 38 H 5.213107 4.582601 6.355710 0.972386 2.491091 39 H 6.453393 4.491303 4.493917 2.326344 3.858571 40 H 6.945153 2.570810 2.607633 5.835573 5.078159 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814296 3.127760 5.824829 4.845489 2.128442 43 H 2.453390 6.810715 11.099975 6.152565 6.675031 44 H 8.044154 6.173554 6.755964 4.637673 3.129481 45 H 4.442691 8.712077 12.664286 7.040828 8.069383 46 H 4.894772 7.377791 10.104006 3.874605 5.876955 47 H 6.784171 10.854064 14.514233 8.489833 9.715258 48 H 7.107576 9.835945 12.359845 6.139615 8.008550 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973451 2.255307 0.000000 9 N 7.611104 10.680536 12.748280 0.000000 10 C 3.200174 2.981597 4.423332 10.324815 0.000000 11 C 2.490238 4.472452 5.863312 10.042293 1.558599 12 C 3.541246 2.429310 3.603095 10.334484 1.548933 13 C 4.650011 3.362064 4.201283 11.772550 1.536012 14 C 3.032874 5.406397 6.925540 10.122323 2.553259 15 C 1.296654 4.929668 6.483989 8.868019 2.546135 16 C 5.507935 4.198659 4.377100 12.877844 2.574836 17 C 5.473221 3.653236 4.519137 12.161094 2.547703 18 C 1.378992 6.022147 7.793612 6.865183 4.407851 19 C 6.840795 5.094330 4.849017 14.176884 3.864532 20 C 6.812757 4.642358 4.977040 13.517868 3.841982 21 C 6.040698 2.199888 1.322737 12.280544 3.533176 22 C 2.313651 6.499032 7.976471 7.768111 4.789615 23 C 7.379226 5.254934 5.111220 14.443815 4.328870 24 C 2.457148 6.729936 8.657663 5.389705 5.510404 25 C 6.436833 1.322013 1.355127 11.785002 4.084808 26 C 3.735497 7.964054 9.807254 4.831774 6.813822 27 C 2.838208 6.450375 8.552984 4.833434 5.537779 28 C 4.872703 8.807785 10.731157 3.509085 7.905302 29 C 4.220964 7.461214 9.593888 3.510731 6.830983 30 C 5.068041 8.584783 10.635000 2.595290 7.914023 31 C 6.469445 9.714165 11.780102 1.159790 9.235019 32 H 3.327487 4.962620 5.977130 10.938246 2.141369 33 H 2.951517 2.718516 4.199876 9.345459 2.163476 34 H 3.976335 3.304517 3.917400 10.975238 2.197465 35 H 2.803759 5.331232 7.108109 9.337665 2.827459 36 H 4.066469 5.510926 6.830770 11.083740 2.770463 37 H 3.274996 6.411617 7.883261 10.192315 3.500292 38 H 3.764316 1.996870 4.087492 9.635989 1.934687 39 H 5.242358 3.554702 4.842238 11.456433 2.710672 40 H 7.576872 5.913973 5.370750 15.019901 4.726423 41 H 7.552465 5.229928 5.584473 13.925201 4.710795 42 H 6.364417 3.227649 2.151829 12.875944 3.923153 43 H 3.355993 7.346558 8.722822 7.733460 5.805878 44 H 7.160250 2.101066 2.149709 11.985202 4.924148 45 H 4.091075 8.422455 10.118378 5.633872 7.122900 46 H 2.466959 5.636547 7.806136 5.652137 4.733030 47 H 5.836154 9.788822 11.652408 3.490276 8.894210 48 H 4.853311 7.545054 9.732786 3.492902 7.143030 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849586 4.491620 17 C 3.561992 3.642069 1.394810 3.622534 4.909164 18 C 3.672102 4.400833 5.887071 4.292274 2.217468 19 C 4.449645 4.387737 2.448794 4.871437 5.830569 20 C 4.739866 4.801618 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454657 6.032434 5.409219 22 C 3.915571 4.543219 6.178594 4.770865 2.436467 23 C 5.074370 5.076029 2.792961 5.197871 6.527209 24 C 4.939033 5.509505 7.016596 5.349857 3.585025 25 C 5.612302 3.474088 4.081517 6.530612 6.170597 26 C 6.159488 6.689242 8.322416 6.587527 4.722766 27 C 5.220287 5.693140 7.001656 5.434474 4.122907 28 C 7.352164 7.800743 9.418728 7.671508 5.972016 29 C 6.581474 6.962085 8.269283 6.702021 5.507722 30 C 7.534777 7.920680 9.396836 7.722597 6.301285 31 C 8.915411 9.243632 10.698157 9.036386 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179842 2.621743 34 H 2.744587 1.089074 2.865166 4.224256 3.062789 35 H 2.166128 4.185473 3.545706 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446979 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745540 3.883467 2.129417 3.619042 4.932959 40 H 5.164521 5.067023 3.424223 5.655715 6.474243 41 H 5.619642 5.710778 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749561 6.270967 5.561885 43 H 4.950746 5.414051 7.177966 5.814508 3.496235 44 H 6.468159 4.457167 4.879808 7.254312 7.021539 45 H 6.339688 6.909261 8.604568 6.862946 4.847307 46 H 4.573962 5.045258 6.138874 4.715755 3.720022 47 H 8.288877 8.727458 10.410882 8.628974 6.866790 48 H 7.047596 7.361200 8.504332 7.054770 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793877 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154203 6.828291 4.223151 4.787206 22 C 6.651569 7.277218 1.367456 8.006412 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766031 1.475713 9.249707 9.138945 25 C 4.674014 4.182131 7.305879 5.286757 4.844207 26 C 9.119995 9.130664 2.510379 10.485504 10.497984 27 C 8.066292 7.523142 2.483068 9.373307 8.901626 28 C 10.307854 10.118174 3.780686 11.666211 11.498529 29 C 9.384195 8.687939 3.762729 10.673091 10.054913 30 C 10.427980 9.922277 4.269928 11.753250 11.299922 31 C 11.775250 11.141330 5.705404 13.085558 12.508588 32 H 2.753707 3.842854 4.310543 3.980998 4.812572 33 H 4.137417 4.473397 3.607835 5.461303 5.725703 34 H 2.924687 4.164681 4.682058 4.205564 5.163172 35 H 4.574980 3.832638 4.105477 5.597486 4.991546 36 H 3.392012 2.997363 5.355274 4.177790 3.849482 37 H 4.569206 4.624480 4.322825 5.536288 5.579585 38 H 3.998266 2.880394 4.907306 5.047643 4.194139 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400900 4.638280 7.077430 4.050057 5.152033 43 H 7.568294 8.314296 2.211832 8.912769 9.570695 44 H 5.558711 4.721624 8.034118 6.054350 5.274917 45 H 9.259387 9.532731 2.740657 10.625307 10.872734 46 H 7.287537 6.551017 2.670796 8.552493 7.921242 47 H 11.248263 11.153819 4.655689 12.614230 12.531879 48 H 9.708740 8.758040 4.630041 10.943864 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794287 8.840246 0.000000 24 C 7.829280 2.538729 9.780064 0.000000 25 C 2.089990 7.711086 5.337752 8.006627 0.000000 26 C 8.953572 3.033740 11.087592 1.400236 9.207898 27 C 7.896563 3.763321 9.716036 1.400044 7.711950 28 C 9.981733 4.413859 12.185016 2.421473 10.024063 29 C 9.042145 4.946636 10.945737 2.421408 8.664285 30 C 10.022870 5.209767 12.122490 2.794416 9.778725 31 C 11.253658 6.621352 13.393877 4.229915 10.857589 32 H 4.831872 4.222488 4.841603 5.693525 5.970050 33 H 3.241120 3.836199 6.112125 4.600704 3.883501 34 H 2.645704 4.503995 5.151886 5.938424 4.135604 35 H 6.340305 4.877278 5.742997 4.911789 6.511197 36 H 6.021305 5.792507 4.343430 6.409693 6.494501 37 H 6.910459 4.659538 5.958468 5.393176 7.551615 38 H 3.708024 5.652593 5.092815 5.579113 3.189906 39 H 4.607734 7.257087 3.370056 7.384761 4.200472 40 H 4.708907 8.511655 2.161045 9.969473 6.012569 41 H 5.595785 9.416787 2.143682 9.809145 5.324034 42 H 1.080353 6.922709 4.875023 8.198069 3.149385 43 H 7.616010 1.079835 9.810050 2.943349 8.514815 44 H 3.134032 8.550228 5.900658 8.599101 1.080329 45 H 9.170553 2.746961 11.342241 2.161771 9.649657 46 H 7.207865 4.023326 8.800287 2.145806 6.904931 47 H 10.881943 5.078142 13.181354 3.404477 10.986236 48 H 9.309618 5.884905 11.086395 3.404585 8.693490 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145125 8.074221 7.523540 8.389466 33 H 5.741842 4.807099 6.813705 6.044108 6.944300 34 H 7.004604 6.341952 8.210347 7.650956 8.496079 35 H 6.206999 4.750895 7.156712 5.931133 7.039580 36 H 7.668304 6.413767 8.735328 7.651636 8.729689 37 H 6.494836 5.649321 7.607943 6.895933 7.784566 38 H 6.938036 5.164378 7.776956 6.238530 7.474537 39 H 8.777685 6.964131 9.657513 8.036339 9.329513 40 H 11.147366 10.200570 12.376785 11.527567 12.552410 41 H 11.190844 9.444741 12.118788 10.519541 11.815031 42 H 9.254212 8.431744 10.364963 9.635327 10.539072 43 H 2.931798 4.299636 4.260698 5.300784 5.285370 44 H 9.803773 8.154137 10.512496 8.987091 10.140355 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257927 3.317149 0.000000 34 H 9.859973 2.596392 1.778836 0.000000 35 H 8.288805 3.058564 4.272306 4.725599 0.000000 36 H 10.016826 2.494692 4.740903 4.534350 1.776170 37 H 9.103413 2.476313 4.895687 4.856779 1.774556 38 H 8.640476 4.034845 2.565179 3.477635 3.474084 39 H 10.479693 4.295675 4.508389 4.620574 3.509666 40 H 13.911384 4.513898 6.141293 4.680250 6.475771 41 H 12.960237 5.787049 6.573645 6.163895 5.544894 42 H 11.818347 4.753977 3.635544 2.542193 6.738445 43 H 6.625762 5.158463 4.667442 5.278371 5.935437 44 H 11.123761 6.907356 4.773285 5.187206 7.119065 45 H 4.584177 6.831624 6.000079 7.059214 6.641308 46 H 4.599204 5.581948 4.261131 5.806848 3.945464 47 H 2.674588 8.949799 7.729725 9.069282 8.158049 48 H 2.675619 8.054459 6.494116 8.154304 6.174971 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131729 4.675449 2.403589 0.000000 40 H 4.990392 6.194774 6.024045 4.948079 0.000000 41 H 4.508955 6.276576 4.742865 2.495742 4.297129 42 H 6.247710 7.042046 4.524318 5.262445 4.303731 43 H 6.831711 5.626785 6.640850 8.315169 9.350492 44 H 7.181755 8.308141 3.714360 4.576916 6.810723 45 H 7.951009 6.659852 7.492064 9.290215 11.199498 46 H 5.617873 5.090047 4.205333 5.936284 9.431973 47 H 9.705050 8.495834 8.823666 10.718792 13.287660 48 H 7.919591 7.341590 6.292830 8.001163 11.855567 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459956 7.592910 0.000000 44 H 5.556139 4.165025 9.356882 0.000000 45 H 11.634947 9.349056 2.297742 10.327104 0.000000 46 H 8.420655 7.812041 4.764501 7.317563 4.293871 47 H 13.172281 11.218697 4.718790 11.484623 2.456187 48 H 10.454772 9.996598 6.316765 8.893047 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620177430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198736921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 317 187. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000002707 -0.000001726 2 9 0.000000232 -0.000001842 -0.000000379 3 9 -0.000000196 0.000001438 0.000000081 4 8 -0.000000186 0.000001255 0.000000449 5 7 0.000000113 -0.000000760 0.000002405 6 7 0.000000090 -0.000000348 -0.000001202 7 7 -0.000000045 0.000000505 0.000003249 8 7 0.000000098 -0.000000611 0.000004241 9 7 -0.000000254 0.000001604 -0.000000091 10 6 -0.000000013 0.000000145 0.000000030 11 6 0.000000032 -0.000000335 -0.000001377 12 6 0.000000163 -0.000001020 0.000001081 13 6 -0.000000091 0.000000467 0.000000110 14 6 -0.000000126 0.000000883 -0.000002402 15 6 0.000000074 -0.000000907 -0.000001453 16 6 0.000000082 -0.000000441 -0.000000246 17 6 -0.000000271 0.000001827 0.000000317 18 6 0.000000193 -0.000001106 -0.000001265 19 6 0.000000017 -0.000000225 -0.000000172 20 6 -0.000000260 0.000002164 0.000000319 21 6 0.000000160 -0.000001409 0.000003072 22 6 0.000000312 -0.000002447 -0.000001621 23 6 -0.000000157 0.000001119 0.000000133 24 6 0.000000052 -0.000000547 -0.000001040 25 6 0.000000032 0.000000453 0.000004166 26 6 0.000000106 -0.000001292 -0.000001378 27 6 -0.000000104 0.000000722 -0.000000429 28 6 0.000000105 -0.000000799 -0.000001059 29 6 -0.000000289 0.000001348 -0.000000251 30 6 -0.000000141 0.000000538 -0.000000495 31 6 0.000000011 0.000001210 -0.000000343 32 1 0.000000150 -0.000001085 -0.000001726 33 1 0.000000176 -0.000001163 0.000001251 34 1 0.000000265 -0.000002029 0.000000780 35 1 -0.000000241 0.000001682 -0.000002115 36 1 -0.000000182 0.000001334 -0.000002413 37 1 -0.000000094 0.000000544 -0.000003451 38 1 -0.000000188 0.000001377 0.000001455 39 1 -0.000000324 0.000002598 0.000000499 40 1 0.000000137 -0.000001006 -0.000000349 41 1 -0.000000433 0.000003189 0.000000518 42 1 0.000000308 -0.000002281 0.000002752 43 1 0.000000436 -0.000003327 -0.000001685 44 1 -0.000000116 0.000001248 0.000004997 45 1 0.000000318 -0.000002345 -0.000001843 46 1 -0.000000175 0.000001357 -0.000000219 47 1 0.000000193 -0.000001350 -0.000001384 48 1 -0.000000308 0.000002375 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 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 29 40 DE= 4.05D-11 DEPred=-3.64D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00288 0.00358 0.00449 0.00583 Eigenvalues --- 0.00715 0.01011 0.01233 0.01484 0.01517 Eigenvalues --- 0.01692 0.01787 0.01922 0.02078 0.02101 Eigenvalues --- 0.02149 0.02159 0.02161 0.02189 0.02202 Eigenvalues --- 0.02206 0.02215 0.02217 0.02246 0.02255 Eigenvalues --- 0.02276 0.02285 0.02291 0.02327 0.02470 Eigenvalues --- 0.02514 0.02567 0.02812 0.03024 0.03883 Eigenvalues --- 0.04907 0.05102 0.05256 0.05520 0.05623 Eigenvalues --- 0.05690 0.05925 0.06456 0.06533 0.06851 Eigenvalues --- 0.07896 0.08264 0.08409 0.09336 0.12105 Eigenvalues --- 0.14003 0.14909 0.15285 0.15913 0.15958 Eigenvalues --- 0.15996 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16022 0.16065 0.16097 0.16343 0.16825 Eigenvalues --- 0.17601 0.19257 0.20384 0.21740 0.21991 Eigenvalues --- 0.22707 0.22788 0.23201 0.23950 0.24055 Eigenvalues --- 0.24216 0.24639 0.24893 0.24967 0.25180 Eigenvalues --- 0.25258 0.25506 0.25889 0.26675 0.27055 Eigenvalues --- 0.27571 0.28806 0.29508 0.30985 0.31540 Eigenvalues --- 0.32452 0.32792 0.32899 0.34353 0.34507 Eigenvalues --- 0.34552 0.34679 0.34719 0.34849 0.34937 Eigenvalues --- 0.35486 0.35488 0.35528 0.35632 0.35653 Eigenvalues --- 0.35691 0.35750 0.35980 0.36050 0.36204 Eigenvalues --- 0.36284 0.39909 0.41758 0.42002 0.42552 Eigenvalues --- 0.42857 0.43361 0.44013 0.45658 0.46329 Eigenvalues --- 0.46598 0.46766 0.47267 0.47750 0.47844 Eigenvalues --- 0.48068 0.48890 0.49354 0.49910 0.52148 Eigenvalues --- 0.52625 0.53633 0.54888 0.56157 0.60951 Eigenvalues --- 0.63338 0.65224 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.07525138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83172199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -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 0.000291 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.169740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757866 -1.710273 2.595273 2 9 0 -3.549849 -0.978297 1.772310 3 9 0 -6.993167 -0.952027 -1.392084 4 8 0 -0.814876 0.230131 -1.271314 5 7 0 -2.110139 2.017350 0.699265 6 7 0 1.553257 -1.056701 0.251096 7 7 0 -1.842826 2.724465 -0.423137 8 7 0 -3.649984 3.570774 0.627745 9 7 0 8.624561 1.003935 -1.667063 10 6 0 -1.512286 -0.225085 -0.138745 11 6 0 -0.879966 -1.585502 0.283945 12 6 0 -1.358460 0.815110 0.998588 13 6 0 -2.998290 -0.432519 -0.467527 14 6 0 -0.816982 -2.562772 -0.894329 15 6 0 0.486867 -1.414871 0.895952 16 6 0 -3.943202 -0.794348 0.490835 17 6 0 -3.470583 -0.256754 -1.768119 18 6 0 2.655292 -0.987965 1.077178 19 6 0 -5.286948 -0.974789 0.214072 20 6 0 -4.810317 -0.427841 -2.099028 21 6 0 -3.193845 2.528132 1.301886 22 6 0 2.412479 -1.306086 2.384762 23 6 0 -5.696804 -0.783875 -1.096176 24 6 0 3.949642 -0.574721 0.501316 25 6 0 -2.793074 3.643559 -0.419525 26 6 0 5.148127 -0.723148 1.210022 27 6 0 3.983993 -0.018750 -0.783145 28 6 0 6.352244 -0.316858 0.657964 29 6 0 5.183032 0.389008 -1.346166 30 6 0 6.372934 0.242729 -0.624820 31 6 0 7.618213 0.663539 -1.201759 32 1 0 -1.533988 -2.002948 1.054651 33 1 0 -0.303058 1.077079 1.095263 34 1 0 -1.721781 0.427229 1.949182 35 1 0 -0.154794 -2.176416 -1.669784 36 1 0 -1.811675 -2.712791 -1.320749 37 1 0 -0.436234 -3.529543 -0.556729 38 1 0 -1.005258 1.178593 -1.369851 39 1 0 -2.756033 0.015032 -2.535236 40 1 0 -5.984596 -1.252151 0.993802 41 1 0 -5.164873 -0.289006 -3.112987 42 1 0 -3.601940 2.117666 2.214102 43 1 0 3.096835 -1.312716 3.220021 44 1 0 -2.862575 4.390583 -1.196851 45 1 0 5.149736 -1.170954 2.197645 46 1 0 3.056702 0.090740 -1.332888 47 1 0 7.276224 -0.436398 1.212076 48 1 0 5.201999 0.821271 -2.340164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749426 4.676592 0.000000 4 O 4.603171 4.266617 6.291530 0.000000 5 N 5.071042 3.492577 6.085630 2.958892 0.000000 6 N 2.560268 5.325592 8.703583 3.095436 4.803240 7 N 5.961652 4.630805 6.401676 2.828036 1.353238 8 N 7.154702 4.691919 5.975978 4.775371 2.188462 9 N 9.349831 12.805264 15.742135 9.479365 11.039035 10 C 3.851523 2.893289 5.669158 1.405815 2.467429 11 C 2.835542 3.116441 6.370368 2.391567 3.829668 12 C 3.661392 2.935496 6.370872 2.406271 1.449137 13 C 5.012196 2.370434 4.133247 2.419189 2.855184 14 C 3.922273 4.134015 6.402149 2.818232 5.018896 15 C 1.745966 4.153754 7.835830 3.016224 4.308511 16 C 5.231407 1.353049 3.587831 3.733785 3.362917 17 C 6.247535 3.614076 3.610180 2.745296 3.620821 18 C 2.535068 6.243963 9.959483 4.363627 5.646598 19 C 6.538411 2.333587 2.343382 4.863911 4.390948 20 C 7.394982 4.108411 2.353587 4.132988 4.593514 21 C 5.937419 3.555711 5.814105 4.190664 1.341071 22 C 1.716225 6.002657 10.141799 5.112991 5.860051 23 C 7.493182 3.588235 1.340295 4.989198 4.892304 24 C 3.982659 7.617130 11.111813 5.146906 6.593858 25 C 7.096598 5.170919 6.301275 4.036125 2.088695 26 C 4.708262 8.719865 12.419112 6.528643 7.775192 27 C 4.968185 8.013105 11.033578 4.830051 6.594064 28 C 6.082092 9.986526 13.516882 7.442373 8.778505 29 C 6.286814 9.373240 12.249910 6.000479 7.747621 30 C 6.761081 10.280990 13.441309 7.216837 8.767269 31 C 8.192484 11.673316 14.701656 8.444505 10.004375 32 H 2.777007 2.372475 6.074008 3.303615 4.076891 33 H 3.338401 3.901873 7.420358 2.565144 2.075202 34 H 3.336914 2.312709 6.391707 3.351555 2.059514 35 H 4.386451 4.980954 6.952668 2.527045 5.198408 36 H 4.789865 3.949269 5.472954 3.107545 5.152064 37 H 3.830240 4.650578 7.094700 3.845666 5.928533 38 H 5.213095 4.582607 6.355712 0.972386 2.491087 39 H 6.453394 4.491302 4.493918 2.326340 3.858556 40 H 6.945169 2.570810 2.607631 5.835573 5.078170 41 H 8.347638 5.191296 2.596876 4.752235 5.402217 42 H 5.814320 3.127760 5.824775 4.845477 2.128443 43 H 2.453393 6.810735 11.099988 6.152556 6.675038 44 H 8.044144 6.173584 6.755988 4.637670 3.129481 45 H 4.442691 8.712107 12.664287 7.040832 8.069462 46 H 4.894767 7.377778 10.103995 3.874576 5.876879 47 H 6.784172 10.854094 14.514235 8.489840 9.715331 48 H 7.107572 9.835940 12.359834 6.139599 8.008501 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973458 2.255308 0.000000 9 N 7.611103 10.680532 12.748304 0.000000 10 C 3.200175 2.981607 4.423326 10.324820 0.000000 11 C 2.490238 4.472458 5.863308 10.042293 1.558599 12 C 3.541259 2.429310 3.603095 10.334508 1.548934 13 C 4.650012 3.362085 4.201272 11.772551 1.536013 14 C 3.032867 5.406408 6.925533 10.122315 2.553260 15 C 1.296654 4.929662 6.483990 8.868017 2.546134 16 C 5.507937 4.198687 4.377101 12.877850 2.574837 17 C 5.473218 3.653250 4.519107 12.161088 2.547703 18 C 1.378991 6.022138 7.793625 6.865180 4.407852 19 C 6.840796 5.094358 4.849012 14.176886 3.864532 20 C 6.812755 4.642375 4.977006 13.517860 3.841983 21 C 6.040710 2.199887 1.322736 12.280577 3.533166 22 C 2.313652 6.499020 7.976486 7.768105 4.789617 23 C 7.379225 5.254957 5.111199 14.443811 4.328870 24 C 2.457148 6.729928 8.657681 5.389702 5.510407 25 C 6.436830 1.322013 1.355127 11.785005 4.084809 26 C 3.735490 7.964086 9.807322 4.831773 6.813834 27 C 2.838217 6.450322 8.552947 4.833433 5.537771 28 C 4.872697 8.807814 10.731223 3.509084 7.905314 29 C 4.220970 7.461168 9.593859 3.510731 6.830978 30 C 5.068041 8.584777 10.635022 2.595290 7.914027 31 C 6.469443 9.714161 11.780125 1.159791 9.235023 32 H 3.327487 4.962627 5.977128 10.938245 2.141369 33 H 2.951532 2.718511 4.199881 9.345490 2.163478 34 H 3.976358 3.304518 3.917402 10.975272 2.197463 35 H 2.803744 5.331249 7.108108 9.337650 2.827465 36 H 4.066461 5.510937 6.830754 11.083727 2.770460 37 H 3.274997 6.411627 7.883253 10.192314 3.500291 38 H 3.764308 1.996875 4.087481 9.635988 1.934686 39 H 5.242351 3.554706 4.842200 11.456421 2.710670 40 H 7.576876 5.914004 5.370756 15.019907 4.726424 41 H 7.552462 5.229942 5.584431 13.925189 4.710795 42 H 6.364437 3.227649 2.151827 12.875992 3.923140 43 H 3.355993 7.346542 8.722840 7.733448 5.805880 44 H 7.160240 2.101065 2.149709 11.985191 4.924151 45 H 4.091059 8.422512 10.118480 5.633872 7.122916 46 H 2.466977 5.636446 7.806046 5.652137 4.733009 47 H 5.836146 9.788874 11.652506 3.490274 8.894227 48 H 4.853321 7.544978 9.732721 3.492902 7.143020 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526139 2.528857 0.000000 14 C 1.532108 3.909786 3.078675 0.000000 15 C 1.507282 2.896304 3.869161 2.494555 0.000000 16 C 3.170512 3.086918 1.393642 3.849579 4.491624 17 C 3.561999 3.642064 1.394810 3.622544 4.909167 18 C 3.672100 4.400847 5.887073 4.292266 2.217466 19 C 4.449645 4.387735 2.448793 4.871431 5.830572 20 C 4.739874 4.801612 2.438290 4.685718 6.164762 21 C 4.828274 2.528848 3.454638 6.032424 5.409223 22 C 3.915571 4.543229 6.178600 4.770861 2.436467 23 C 5.074374 5.076025 2.792960 5.197872 6.527214 24 C 4.939032 5.509524 7.016598 5.349849 3.585025 25 C 5.612302 3.474088 4.081524 6.530615 6.170592 26 C 6.159478 6.689290 8.322424 6.587491 4.722760 27 C 5.220296 5.693127 7.001649 5.434498 4.122913 28 C 7.352156 7.800790 9.418736 7.671476 5.972011 29 C 6.581481 6.962080 8.269278 6.702040 5.507726 30 C 7.534776 7.920702 9.396837 7.722589 6.301283 31 C 8.915410 9.243654 10.698157 9.036377 7.718566 32 H 1.093615 2.824076 2.632005 2.150819 2.110658 33 H 2.842604 1.091717 3.462004 4.179846 2.621740 34 H 2.744586 1.089074 2.865158 4.224254 3.062801 35 H 2.166128 4.185481 3.545712 1.090457 2.752214 36 H 2.171153 4.246270 2.708446 1.092590 3.446978 37 H 2.164007 4.705903 4.020403 1.092515 2.726580 38 H 3.223501 2.422061 2.716992 3.776160 3.753179 39 H 3.745547 3.883459 2.129416 3.619056 4.932958 40 H 5.164520 5.067024 3.424223 5.655705 6.474248 41 H 5.619651 5.710771 3.422446 5.384850 7.020066 42 H 4.984788 2.864844 3.749530 6.270952 5.561896 43 H 4.950747 5.414061 7.177974 5.814506 3.496236 44 H 6.468160 4.457166 4.879821 7.254317 7.021530 45 H 6.339669 6.909327 8.604578 6.862885 4.847293 46 H 4.573980 5.045210 6.138858 4.715813 3.720033 47 H 8.288866 8.727520 10.410894 8.628928 6.866783 48 H 7.047609 7.361177 8.504322 7.054808 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627323 6.793874 0.000000 19 C 1.383766 2.782775 7.989011 0.000000 20 C 2.755650 1.390561 8.132487 2.424203 0.000000 21 C 3.501173 4.154168 6.828311 4.223135 4.787168 22 C 6.651580 7.277221 1.367456 8.006424 8.546606 23 C 2.365129 2.384413 8.632649 1.386067 1.385038 24 C 7.895907 7.766027 1.475714 9.249711 9.138942 25 C 4.674032 4.182125 7.305876 5.286775 4.844203 26 C 9.120009 9.130663 2.510379 10.485515 10.497982 27 C 8.066288 7.523132 2.483068 9.373302 8.901617 28 C 10.307868 10.118173 3.780685 11.666220 11.498526 29 C 9.384192 8.687929 3.762728 10.673086 10.054904 30 C 10.427986 9.922270 4.269926 11.753252 11.299915 31 C 11.775255 11.141323 5.705401 13.085559 12.508579 32 H 2.753709 3.842866 4.310541 3.981003 4.812586 33 H 4.137417 4.473397 3.607848 5.461301 5.725702 34 H 2.924678 4.164670 4.682086 4.205553 5.163159 35 H 4.574979 3.832653 4.105459 5.597484 4.991560 36 H 3.392000 2.997370 5.355266 4.177780 3.849489 37 H 4.569191 4.624487 4.322823 5.536274 5.579592 38 H 3.998270 2.880393 4.907296 5.047646 4.194139 39 H 3.349862 1.083013 6.583159 3.865743 2.146275 40 H 2.151708 3.865137 8.644328 1.082415 3.409401 41 H 3.838670 2.163407 8.899495 3.399195 1.083097 42 H 3.400873 4.638234 7.077464 4.050018 5.151978 43 H 7.568308 8.314299 2.211831 8.912785 9.570702 44 H 5.558736 4.721627 8.034105 6.054379 5.274925 45 H 9.259404 9.532730 2.740654 10.625320 10.872731 46 H 7.287524 6.551002 2.670796 8.552481 7.921230 47 H 11.248282 11.153820 4.655689 12.614244 12.531878 48 H 9.708733 8.758028 4.630041 10.943855 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794257 8.840255 0.000000 24 C 7.829306 2.538727 9.780064 0.000000 25 C 2.089989 7.711083 5.337760 8.006626 0.000000 26 C 8.953645 3.033744 11.087595 1.400236 9.207943 27 C 7.896539 3.763314 9.716029 1.400044 7.711897 28 C 9.981804 4.413859 12.185018 2.421472 10.024107 29 C 9.042130 4.946629 10.945729 2.421407 8.664239 30 C 10.022900 5.209762 12.122486 2.794414 9.778726 31 C 11.253690 6.621346 13.393873 4.229913 10.857592 32 H 4.831866 4.222489 4.841614 5.693524 5.970053 33 H 3.241126 3.836200 6.112123 4.600726 3.883501 34 H 2.645706 4.504022 5.151873 5.938456 4.135604 35 H 6.340302 4.877264 5.743002 4.911771 6.511204 36 H 6.021285 5.792505 4.343429 6.409683 6.494500 37 H 6.910448 4.659538 5.958464 5.393175 7.551617 38 H 3.708012 5.652582 5.092817 5.579105 3.189900 39 H 4.607696 7.257083 3.370056 7.384750 4.200454 40 H 4.708901 8.511671 2.161045 9.969481 6.012594 41 H 5.595741 9.416792 2.143682 9.809139 5.324025 42 H 1.080353 6.922748 4.874971 8.198109 3.149383 43 H 7.616037 1.079835 9.810062 2.943344 8.514810 44 H 3.134031 8.550216 5.900678 8.599089 1.080329 45 H 9.170658 2.746971 11.342245 2.161771 9.649733 46 H 7.207791 4.023316 8.800276 2.145806 6.904826 47 H 10.882043 5.078146 13.181359 3.404476 10.986306 48 H 9.309571 5.884896 11.086384 3.404585 8.693408 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.385546 2.788239 0.000000 29 C 2.787868 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721332 2.454063 2.454857 1.435499 32 H 6.805343 6.145132 8.074213 7.523546 8.389464 33 H 5.741899 4.807085 6.813761 6.044105 6.944329 34 H 7.004666 6.341952 8.210407 7.650962 8.496113 35 H 6.206951 4.750916 7.156668 5.931148 7.039563 36 H 7.668268 6.413785 8.735295 7.651649 8.729676 37 H 6.494794 5.649366 7.607907 6.895970 7.784565 38 H 6.938048 5.164347 7.776969 6.238505 7.474532 39 H 8.777677 6.964116 9.657504 8.036324 9.329501 40 H 11.147381 10.200568 12.376800 11.527566 12.552416 41 H 11.190838 9.444731 12.118780 10.519530 11.815021 42 H 9.254300 8.431735 10.365050 9.635326 10.539117 43 H 2.931805 4.299620 4.260699 5.300768 5.285360 44 H 9.803807 8.154070 10.512527 8.987030 10.140343 45 H 1.084404 3.401712 2.132164 3.872104 3.385413 46 H 3.391587 1.083547 3.871721 2.147189 3.394386 47 H 2.147330 3.872225 1.084006 3.406956 2.156695 48 H 3.871944 2.147901 3.406929 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257957 3.317138 0.000000 34 H 9.860007 2.596385 1.778835 0.000000 35 H 8.288788 3.058564 4.272317 4.725604 0.000000 36 H 10.016813 2.494696 4.740902 4.534342 1.776170 37 H 9.103412 2.476308 4.895690 4.856775 1.774557 38 H 8.640474 4.034844 2.565186 3.477634 3.474095 39 H 10.479680 4.295686 4.508387 4.620562 3.509686 40 H 13.911389 4.513901 6.141293 4.680242 6.475767 41 H 12.960224 5.787065 6.573644 6.163882 5.544912 42 H 11.818394 4.753968 3.635553 2.542196 6.738437 43 H 6.625751 5.158466 4.667440 5.278399 5.935424 44 H 11.123749 6.907361 4.773282 5.187207 7.119075 45 H 4.584178 6.831605 6.000156 7.059297 6.641235 46 H 4.599204 5.581963 4.261076 5.806815 3.945529 47 H 2.674588 8.949788 7.729798 9.069359 8.157990 48 H 2.675618 8.054471 6.494093 8.154292 6.175011 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811600 0.000000 39 H 3.131742 4.675464 2.403582 0.000000 40 H 4.990379 6.194754 6.024050 4.948079 0.000000 41 H 4.508967 6.276588 4.742864 2.495745 4.297129 42 H 6.247682 7.042029 4.524306 5.262399 4.303702 43 H 6.831711 5.626787 6.640837 8.315165 9.350514 44 H 7.181759 8.308146 3.714356 4.576906 6.810758 45 H 7.950950 6.659773 7.492086 9.290205 11.199517 46 H 5.617920 5.090135 4.205271 5.936267 9.431962 47 H 9.705003 8.495777 8.823689 10.718784 13.287680 48 H 7.919623 7.341654 6.292792 8.001147 11.855560 41 42 43 44 45 41 H 0.000000 42 H 6.050844 0.000000 43 H 10.459961 7.592956 0.000000 44 H 5.556141 4.165023 9.356867 0.000000 45 H 11.634939 9.349178 2.297771 10.327170 0.000000 46 H 8.420644 7.811983 4.764481 7.317445 4.293871 47 H 13.172273 11.218813 4.718799 11.484682 2.456190 48 H 10.454760 9.996566 6.316745 8.892947 4.956148 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617442682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196001909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1992 882. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000649 -0.000002650 -0.000001525 2 9 0.000000431 -0.000001853 0.000000110 3 9 -0.000000372 0.000001528 -0.000000003 4 8 -0.000000364 0.000001708 0.000000882 5 7 -0.000000219 0.000000106 0.000002371 6 7 -0.000000630 -0.000000190 -0.000000964 7 7 -0.000000781 0.000000034 0.000003022 8 7 0.000000387 -0.000001080 0.000004170 9 7 -0.000000532 0.000001438 -0.000000013 10 6 -0.000000197 -0.000000097 -0.000000278 11 6 0.000000158 -0.000000212 -0.000001797 12 6 0.000000227 -0.000001293 0.000001140 13 6 -0.000000008 0.000000397 0.000000886 14 6 -0.000000274 0.000001343 -0.000001862 15 6 0.000000283 -0.000001202 -0.000002037 16 6 0.000000538 -0.000000315 -0.000001272 17 6 -0.000000127 0.000001841 0.000000322 18 6 0.000001164 -0.000001083 -0.000000748 19 6 -0.000000747 -0.000000205 -0.000000653 20 6 -0.000000208 0.000002132 0.000000248 21 6 0.000000055 -0.000001478 0.000003655 22 6 0.000000023 -0.000002468 -0.000002105 23 6 0.000000081 0.000000878 0.000000697 24 6 -0.000000151 -0.000000740 -0.000001324 25 6 0.000000982 0.000000756 0.000003651 26 6 -0.000000463 -0.000001243 -0.000001687 27 6 -0.000000136 0.000000423 0.000000481 28 6 0.000000272 -0.000000404 -0.000001836 29 6 -0.000000038 0.000001367 -0.000000351 30 6 -0.000000401 0.000000183 0.000000007 31 6 0.000000766 0.000001591 -0.000000507 32 1 -0.000000033 -0.000001250 -0.000001631 33 1 0.000000197 -0.000001067 0.000001121 34 1 0.000000312 -0.000001924 0.000000814 35 1 -0.000000278 0.000001653 -0.000002090 36 1 -0.000000328 0.000001254 -0.000002531 37 1 0.000000053 0.000000439 -0.000003568 38 1 0.000000066 0.000001380 0.000001334 39 1 -0.000000594 0.000002542 0.000000362 40 1 0.000000254 -0.000000936 -0.000000378 41 1 -0.000000347 0.000003197 0.000000611 42 1 0.000000346 -0.000002511 0.000002915 43 1 0.000000358 -0.000003334 -0.000001611 44 1 -0.000000290 0.000001263 0.000004997 45 1 0.000000333 -0.000002256 -0.000001641 46 1 -0.000000332 0.000001310 -0.000000340 47 1 0.000000142 -0.000001247 -0.000001364 48 1 -0.000000229 0.000002272 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000192 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 41 DE= 5.78D-11 DEPred=-4.17D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00228 0.00294 0.00359 0.00438 0.00597 Eigenvalues --- 0.00707 0.00977 0.01200 0.01494 0.01552 Eigenvalues --- 0.01711 0.01805 0.01939 0.02068 0.02101 Eigenvalues --- 0.02146 0.02153 0.02166 0.02194 0.02202 Eigenvalues --- 0.02207 0.02212 0.02216 0.02245 0.02254 Eigenvalues --- 0.02277 0.02286 0.02292 0.02336 0.02465 Eigenvalues --- 0.02505 0.02589 0.02799 0.03005 0.03863 Eigenvalues --- 0.04895 0.05094 0.05251 0.05579 0.05620 Eigenvalues --- 0.05687 0.05863 0.06472 0.06570 0.06831 Eigenvalues --- 0.07940 0.08201 0.08381 0.09327 0.12362 Eigenvalues --- 0.14114 0.14643 0.15226 0.15913 0.15963 Eigenvalues --- 0.15998 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16033 0.16066 0.16124 0.16425 0.16847 Eigenvalues --- 0.17549 0.19307 0.20140 0.21925 0.22033 Eigenvalues --- 0.22704 0.22936 0.23146 0.23892 0.24050 Eigenvalues --- 0.24297 0.24661 0.24880 0.24984 0.25195 Eigenvalues --- 0.25319 0.25592 0.25885 0.26609 0.27110 Eigenvalues --- 0.27913 0.28857 0.29636 0.30549 0.31472 Eigenvalues --- 0.32475 0.32829 0.32957 0.34286 0.34508 Eigenvalues --- 0.34543 0.34661 0.34712 0.34844 0.34976 Eigenvalues --- 0.35440 0.35488 0.35505 0.35604 0.35659 Eigenvalues --- 0.35684 0.35742 0.35966 0.36055 0.36220 Eigenvalues --- 0.36271 0.40165 0.41729 0.41989 0.42625 Eigenvalues --- 0.42810 0.43255 0.44342 0.45773 0.46249 Eigenvalues --- 0.46595 0.46773 0.47211 0.47749 0.47819 Eigenvalues --- 0.48099 0.49118 0.49488 0.49935 0.51946 Eigenvalues --- 0.52668 0.53562 0.54772 0.56059 0.61026 Eigenvalues --- 0.63185 0.65171 1.28058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.65394370D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51589 0.48411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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-0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11821 -0.00000 -0.00000 -0.00000 -0.00001 -3.11822 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.977431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710302 2.595262 2 9 0 -3.549846 -0.978283 1.772312 3 9 0 -6.993171 -0.952019 -1.392074 4 8 0 -0.814877 0.230127 -1.271322 5 7 0 -2.110126 2.017347 0.699264 6 7 0 1.553254 -1.056709 0.251092 7 7 0 -1.842825 2.724455 -0.423144 8 7 0 -3.649955 3.570787 0.627766 9 7 0 8.624553 1.003961 -1.667052 10 6 0 -1.512285 -0.225089 -0.138752 11 6 0 -0.879970 -1.585510 0.283934 12 6 0 -1.358448 0.815104 0.998582 13 6 0 -2.998291 -0.432518 -0.467528 14 6 0 -0.816992 -2.562775 -0.894343 15 6 0 0.486864 -1.414886 0.895942 16 6 0 -3.943202 -0.794339 0.490837 17 6 0 -3.470586 -0.256759 -1.768121 18 6 0 2.655288 -0.987977 1.077176 19 6 0 -5.286949 -0.974778 0.214078 20 6 0 -4.810322 -0.427845 -2.099025 21 6 0 -3.193817 2.528141 1.301903 22 6 0 2.412473 -1.306110 2.384756 23 6 0 -5.696807 -0.783871 -1.096170 24 6 0 3.949637 -0.574726 0.501317 25 6 0 -2.793061 3.643562 -0.419519 26 6 0 5.148117 -0.723113 1.210039 27 6 0 3.983992 -0.018782 -0.783155 28 6 0 6.352233 -0.316815 0.657983 29 6 0 5.183031 0.388983 -1.346173 30 6 0 6.372928 0.242742 -0.624812 31 6 0 7.618206 0.663560 -1.201749 32 1 0 -1.533994 -2.002956 1.054638 33 1 0 -0.303045 1.077070 1.095247 34 1 0 -1.721763 0.427226 1.949179 35 1 0 -0.154812 -2.176413 -1.669803 36 1 0 -1.811687 -2.712799 -1.320755 37 1 0 -0.436233 -3.529545 -0.556752 38 1 0 -1.005257 1.178590 -1.369858 39 1 0 -2.756039 0.015022 -2.535242 40 1 0 -5.984595 -1.252134 0.993813 41 1 0 -5.164878 -0.289014 -3.112984 42 1 0 -3.601901 2.117679 2.214126 43 1 0 3.096826 -1.312748 3.220016 44 1 0 -2.862569 4.390584 -1.196845 45 1 0 5.149726 -1.170892 2.197674 46 1 0 3.056705 0.090680 -1.332910 47 1 0 7.276209 -0.436324 1.212110 48 1 0 5.202000 0.821224 -2.340181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603177 4.266616 6.291531 0.000000 5 N 5.071048 3.492567 6.085636 2.958891 0.000000 6 N 2.560267 5.325588 8.703582 3.095438 4.803231 7 N 5.961662 4.630790 6.401668 2.828030 1.353237 8 N 7.154703 4.691913 5.976004 4.775375 2.188460 9 N 9.349834 12.805253 15.742134 9.479360 11.039009 10 C 3.851525 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116445 6.370365 2.391567 3.829669 12 C 3.661397 2.935493 6.370876 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855185 14 C 3.922271 4.134024 6.402146 2.818230 5.018895 15 C 1.745966 4.153753 7.835827 3.016228 4.308510 16 C 5.231403 1.353050 3.587831 3.733785 3.362914 17 C 6.247532 3.614075 3.610181 2.745297 3.620828 18 C 2.535068 6.243957 9.959481 4.363630 5.646589 19 C 6.538406 2.333588 2.343382 4.863912 4.390948 20 C 7.394976 4.108410 2.353587 4.132988 4.593522 21 C 5.937418 3.555707 5.814132 4.190669 1.341071 22 C 1.716224 6.002649 10.141793 5.112995 5.860047 23 C 7.493175 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617121 11.111811 5.146906 6.593842 25 C 7.096605 5.170908 6.301282 4.036126 2.088695 26 C 4.708263 8.719852 12.419110 6.528639 7.775160 27 C 4.968185 8.013100 11.033578 4.830053 6.594063 28 C 6.082093 9.986513 13.516880 7.442368 8.778470 29 C 6.286815 9.373233 12.249910 6.000479 7.747614 30 C 6.761083 10.280980 13.441308 7.216833 8.767246 31 C 8.192488 11.673306 14.701655 8.444501 10.004350 32 H 2.777006 2.372481 6.074001 3.303616 4.076893 33 H 3.338414 3.901872 7.420361 2.565138 2.075202 34 H 3.336912 2.312709 6.391716 3.351554 2.059515 35 H 4.386458 4.980956 6.952656 2.527035 5.198399 36 H 4.789861 3.949279 5.472952 3.107553 5.152070 37 H 3.830234 4.650598 7.094705 3.845662 5.928533 38 H 5.213104 4.582604 6.355715 0.972386 2.491087 39 H 6.453394 4.491303 4.493917 2.326343 3.858567 40 H 6.945161 2.570809 2.607633 5.835573 5.078167 41 H 8.347632 5.191295 2.596876 4.752235 5.402227 42 H 5.814312 3.127762 5.824813 4.845483 2.128442 43 H 2.453392 6.810724 11.099980 6.152561 6.675034 44 H 8.044153 6.173571 6.755990 4.637671 3.129481 45 H 4.442693 8.712093 12.664286 7.040829 8.069421 46 H 4.894768 7.377777 10.103996 3.874583 5.876897 47 H 6.784173 10.854078 14.514232 8.489833 9.715287 48 H 7.107573 9.835935 12.359834 6.139599 8.008503 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973448 2.255306 0.000000 9 N 7.611104 10.680515 12.748267 0.000000 10 C 3.200172 2.981601 4.423330 10.324812 0.000000 11 C 2.490238 4.472454 5.863312 10.042293 1.558599 12 C 3.541248 2.429310 3.603095 10.334485 1.548933 13 C 4.650010 3.362075 4.201284 11.772545 1.536012 14 C 3.032874 5.406401 6.925539 10.122324 2.553259 15 C 1.296654 4.929664 6.483989 8.868018 2.546135 16 C 5.507934 4.198674 4.377108 12.877842 2.574836 17 C 5.473217 3.653246 4.519132 12.161086 2.547703 18 C 1.378992 6.022137 7.793612 6.865182 4.407851 19 C 6.840794 5.094347 4.849026 14.176881 3.864532 20 C 6.812754 4.642371 4.977037 13.517859 3.841982 21 C 6.040698 2.199888 1.322737 12.280541 3.533173 22 C 2.313651 6.499025 7.976476 7.768109 4.789616 23 C 7.379224 5.254950 5.111224 14.443809 4.328870 24 C 2.457147 6.729922 8.657659 5.389704 5.510402 25 C 6.436824 1.322013 1.355127 11.784979 4.084810 26 C 3.735493 7.964062 9.807277 4.831775 6.813826 27 C 2.838212 6.450330 8.552944 4.833434 5.537769 28 C 4.872700 8.807789 10.731175 3.509085 7.905305 29 C 4.220967 7.461170 9.593849 3.510731 6.830974 30 C 5.068041 8.584764 10.634990 2.595290 7.914020 31 C 6.469445 9.714145 11.780091 1.159790 9.235017 32 H 3.327487 4.962624 5.977133 10.938246 2.141369 33 H 2.951518 2.718513 4.199877 9.345462 2.163476 34 H 3.976342 3.304518 3.917401 10.975245 2.197464 35 H 2.803759 5.331234 7.108104 9.337668 2.827458 36 H 4.066469 5.510935 6.830769 11.083742 2.770465 37 H 3.274995 6.411620 7.883261 10.192315 3.500292 38 H 3.764308 1.996870 4.087486 9.635977 1.934687 39 H 5.242353 3.554707 4.842228 11.456423 2.710672 40 H 7.576872 5.913991 5.370763 15.019899 4.726423 41 H 7.552461 5.229940 5.584467 13.925190 4.710794 42 H 6.364422 3.227649 2.151829 12.875950 3.923148 43 H 3.355993 7.346549 8.722828 7.733456 5.805879 44 H 7.160239 2.101066 2.149709 11.985169 4.924152 45 H 4.091067 8.422481 10.118424 5.633873 7.122908 46 H 2.466968 5.636474 7.806067 5.652138 4.733012 47 H 5.836150 9.788839 11.652444 3.490276 8.894216 48 H 4.853316 7.544990 9.732724 3.492902 7.143017 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849582 4.491622 17 C 3.561994 3.642068 1.394810 3.622536 4.909164 18 C 3.672101 4.400836 5.887071 4.292273 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739868 4.801616 2.438290 4.685709 6.164758 21 C 4.828278 2.528849 3.454652 6.032431 5.409221 22 C 3.915571 4.543223 6.178596 4.770863 2.436467 23 C 5.074370 5.076029 2.792961 5.197868 6.527210 24 C 4.939033 5.509508 7.016594 5.349856 3.585025 25 C 5.612303 3.474089 4.081525 6.530615 6.170594 26 C 6.159483 6.689262 8.322418 6.587511 4.722763 27 C 5.220291 5.693121 7.001648 5.434492 4.122909 28 C 7.352160 7.800760 9.418729 7.671495 5.972014 29 C 6.581478 6.962069 8.269275 6.702037 5.507723 30 C 7.534776 7.920681 9.396832 7.722598 6.301284 31 C 8.915411 9.243633 10.698153 9.036387 7.718568 32 H 1.093615 2.824079 2.632002 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179843 2.621741 34 H 2.744588 1.089074 2.865162 4.224256 3.062795 35 H 2.166128 4.185474 3.545702 1.090457 2.752221 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422060 2.716993 3.776158 3.753184 39 H 3.745543 3.883465 2.129417 3.619046 4.932958 40 H 5.164520 5.067024 3.424223 5.655709 6.474245 41 H 5.619644 5.710776 3.422446 5.384838 7.020061 42 H 4.984793 2.864844 3.749549 6.270962 5.561890 43 H 4.950746 5.414056 7.177969 5.814507 3.496235 44 H 6.468161 4.457167 4.879819 7.254317 7.021534 45 H 6.339679 6.909293 8.604573 6.862916 4.847300 46 H 4.573971 5.045218 6.138860 4.715792 3.720026 47 H 8.288871 8.727484 10.410886 8.628953 6.866786 48 H 7.047602 7.361172 8.504320 7.054797 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793874 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132486 2.424202 0.000000 21 C 3.501183 4.154192 6.828296 4.223152 4.787197 22 C 6.651574 7.277218 1.367455 8.006418 8.546602 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766027 1.475713 9.249707 9.138941 25 C 4.674028 4.182137 7.305871 5.286775 4.844217 26 C 9.120000 9.130661 2.510379 10.485508 10.497980 27 C 8.066285 7.523133 2.483067 9.373300 8.901618 28 C 10.307859 10.118170 3.780685 11.666213 11.498524 29 C 9.384188 8.687929 3.762728 10.673084 10.054904 30 C 10.427979 9.922269 4.269927 11.753248 11.299914 31 C 11.775248 11.141323 5.705403 13.085555 12.508580 32 H 2.753708 3.842859 4.310542 3.981001 4.812576 33 H 4.137417 4.473398 3.607837 5.461303 5.725703 34 H 2.924683 4.164677 4.682069 4.205561 5.163167 35 H 4.574974 3.832635 4.105477 5.597478 4.991542 36 H 3.392006 2.997368 5.355274 4.177783 3.849484 37 H 4.569203 4.624483 4.322822 5.536286 5.579588 38 H 3.998269 2.880397 4.907298 5.047647 4.194143 39 H 3.349861 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400892 4.638264 7.077441 4.050046 5.152014 43 H 7.568300 8.314297 2.211832 8.912776 9.570697 44 H 5.558729 4.721635 8.034105 6.054373 5.274934 45 H 9.259396 9.532730 2.740655 10.625314 10.872731 46 H 7.287524 6.551004 2.670796 8.552482 7.921232 47 H 11.248270 11.153817 4.655689 12.614236 12.531876 48 H 9.708729 8.758028 4.630040 10.943853 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794282 8.840249 0.000000 24 C 7.829282 2.538728 9.780062 0.000000 25 C 2.089990 7.711082 5.337768 8.006614 0.000000 26 C 8.953600 3.033743 11.087591 1.400236 9.207910 27 C 7.896533 3.763316 9.716029 1.400044 7.711902 28 C 9.981757 4.413860 12.185014 2.421472 10.024071 29 C 9.042117 4.946632 10.945728 2.421408 8.664237 30 C 10.022868 5.209765 12.122485 2.794416 9.778705 31 C 11.253656 6.621350 13.393871 4.229915 10.857567 32 H 4.831873 4.222488 4.841607 5.693524 5.970054 33 H 3.241122 3.836199 6.112125 4.600706 3.883500 34 H 2.645705 4.504008 5.151881 5.938434 4.135604 35 H 6.340301 4.877277 5.742990 4.911789 6.511196 36 H 6.021301 5.792505 4.343427 6.409693 6.494508 37 H 6.910458 4.659534 5.958468 5.393174 7.551618 38 H 3.708017 5.652587 5.092819 5.579103 3.189902 39 H 4.607721 7.257085 3.370056 7.384754 4.200471 40 H 4.708911 8.511662 2.161045 9.969474 6.012589 41 H 5.595773 9.416787 2.143682 9.809139 5.324043 42 H 1.080353 6.922727 4.875007 8.198079 3.149385 43 H 7.616021 1.079835 9.810055 2.943347 8.514810 44 H 3.134033 8.550220 5.900681 8.599082 1.080329 45 H 9.170603 2.746968 11.342243 2.161771 9.649690 46 H 7.207807 4.023320 8.800277 2.145806 6.904854 47 H 10.881983 5.078145 13.181354 3.404476 10.986258 48 H 9.309569 5.884899 11.086384 3.404585 8.693419 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074217 7.523542 8.389465 33 H 5.741865 4.807076 6.813725 6.044090 6.944302 34 H 7.004631 6.341941 8.210371 7.650947 8.496087 35 H 6.206983 4.750917 7.156699 5.931152 7.039582 36 H 7.668289 6.413785 8.735316 7.651652 8.729690 37 H 6.494812 5.649346 7.607923 6.895954 7.784566 38 H 6.938037 5.164351 7.776955 6.238505 7.474525 39 H 8.777680 6.964120 9.657506 8.036328 9.329504 40 H 11.147372 10.200564 12.376790 11.527561 12.552409 41 H 11.190838 9.444732 12.118780 10.519531 11.815022 42 H 9.254248 8.431722 10.364995 9.635307 10.539079 43 H 2.931804 4.299627 4.260701 5.300776 5.285367 44 H 9.803779 8.154082 10.512496 8.987035 10.140327 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257930 3.317144 0.000000 34 H 9.859981 2.596390 1.778836 0.000000 35 H 8.288808 3.058564 4.272309 4.725600 0.000000 36 H 10.016829 2.494691 4.740904 4.534348 1.776170 37 H 9.103414 2.476314 4.895686 4.856780 1.774556 38 H 8.640464 4.034845 2.565180 3.477633 3.474084 39 H 10.479683 4.295680 4.508389 4.620570 3.509665 40 H 13.911383 4.513899 6.141293 4.680247 6.475763 41 H 12.960226 5.787054 6.573645 6.163890 5.544890 42 H 11.818353 4.753976 3.635548 2.542194 6.738439 43 H 6.625759 5.158464 4.667441 5.278384 5.935437 44 H 11.123731 6.907362 4.773282 5.187207 7.119065 45 H 4.584178 6.831615 6.000116 7.059255 6.641278 46 H 4.599205 5.581955 4.261084 5.806817 3.945511 47 H 2.674588 8.949794 7.729755 9.069316 8.158027 48 H 2.675619 8.054465 6.494085 8.154283 6.175004 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811597 0.000000 39 H 3.131738 4.675455 2.403590 0.000000 40 H 4.990383 6.194770 6.024049 4.948079 0.000000 41 H 4.508959 6.276580 4.742868 2.495743 4.297129 42 H 6.247701 7.042042 4.524311 5.262428 4.303723 43 H 6.831710 5.626782 6.640843 8.315167 9.350501 44 H 7.181766 8.308145 3.714358 4.576920 6.810748 45 H 7.950981 6.659808 7.492073 9.290210 11.199508 46 H 5.617908 5.090096 4.205288 5.936272 9.431962 47 H 9.705030 8.495802 8.823672 10.718785 13.287668 48 H 7.919619 7.341627 6.292795 8.001150 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050882 0.000000 43 H 10.459957 7.592931 0.000000 44 H 5.556155 4.165025 9.356873 0.000000 45 H 11.634941 9.349115 2.297760 10.327132 0.000000 46 H 8.420645 7.811993 4.764490 7.317479 4.293871 47 H 13.172274 11.218745 4.718797 11.484639 2.456188 48 H 10.454761 9.996559 6.316754 8.892965 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619472167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198031672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3311 2998. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2608 2154. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000002647 -0.000001794 2 9 0.000000232 -0.000001802 -0.000000530 3 9 -0.000000185 0.000001443 0.000000104 4 8 -0.000000215 0.000001269 0.000000413 5 7 0.000000127 -0.000000835 0.000002563 6 7 -0.000000002 -0.000000349 -0.000001179 7 7 0.000000145 0.000000404 0.000003278 8 7 0.000000055 -0.000000708 0.000004130 9 7 -0.000000057 0.000001657 -0.000000123 10 6 0.000000025 0.000000124 0.000000143 11 6 0.000000065 -0.000000307 -0.000001339 12 6 0.000000129 -0.000000942 0.000001160 13 6 -0.000000072 0.000000471 -0.000000016 14 6 -0.000000136 0.000000890 -0.000002413 15 6 0.000000154 -0.000000924 -0.000001421 16 6 0.000000059 -0.000000555 -0.000000007 17 6 -0.000000213 0.000001803 0.000000333 18 6 0.000000056 -0.000001184 -0.000001355 19 6 0.000000124 -0.000000222 -0.000000086 20 6 -0.000000290 0.000002175 0.000000323 21 6 0.000000316 -0.000001310 0.000003013 22 6 0.000000328 -0.000002469 -0.000001533 23 6 -0.000000225 0.000001150 -0.000000025 24 6 0.000000038 -0.000000544 -0.000001074 25 6 -0.000000261 0.000000558 0.000004251 26 6 0.000000303 -0.000001342 -0.000001308 27 6 -0.000000047 0.000000859 -0.000000594 28 6 0.000000166 -0.000000715 -0.000001330 29 6 -0.000000032 0.000001348 -0.000000098 30 6 0.000000076 0.000000623 -0.000000638 31 6 -0.000000692 0.000000984 -0.000000070 32 1 0.000000125 -0.000001065 -0.000001777 33 1 0.000000128 -0.000001140 0.000001232 34 1 0.000000301 -0.000002001 0.000000736 35 1 -0.000000233 0.000001683 -0.000002114 36 1 -0.000000205 0.000001342 -0.000002436 37 1 -0.000000108 0.000000554 -0.000003448 38 1 -0.000000149 0.000001381 0.000001428 39 1 -0.000000362 0.000002595 0.000000498 40 1 0.000000121 -0.000001015 -0.000000356 41 1 -0.000000440 0.000003204 0.000000515 42 1 0.000000317 -0.000002290 0.000002728 43 1 0.000000468 -0.000003332 -0.000001630 44 1 -0.000000116 0.000001198 0.000004968 45 1 0.000000296 -0.000002372 -0.000001837 46 1 -0.000000193 0.000001388 -0.000000180 47 1 0.000000128 -0.000001404 -0.000001399 48 1 -0.000000351 0.000002373 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004968 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000120 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 19 29 42 DE= -4.77D-11 DEPred=-4.98D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00048 0.00304 0.00434 0.00584 0.00647 Eigenvalues --- 0.00817 0.01000 0.01221 0.01505 0.01625 Eigenvalues --- 0.01703 0.01821 0.01962 0.02065 0.02101 Eigenvalues --- 0.02151 0.02166 0.02171 0.02197 0.02203 Eigenvalues --- 0.02207 0.02214 0.02216 0.02246 0.02258 Eigenvalues --- 0.02277 0.02286 0.02294 0.02373 0.02474 Eigenvalues --- 0.02515 0.02590 0.02844 0.03660 0.03883 Eigenvalues --- 0.04970 0.05141 0.05474 0.05623 0.05690 Eigenvalues --- 0.05841 0.05954 0.06487 0.06692 0.06948 Eigenvalues --- 0.08147 0.08354 0.08495 0.09322 0.12314 Eigenvalues --- 0.14418 0.15181 0.15491 0.15930 0.15977 Eigenvalues --- 0.15998 0.16006 0.16007 0.16008 0.16023 Eigenvalues --- 0.16039 0.16068 0.16139 0.16431 0.17076 Eigenvalues --- 0.17818 0.19372 0.21784 0.21984 0.22150 Eigenvalues --- 0.22745 0.23169 0.23200 0.24042 0.24105 Eigenvalues --- 0.24472 0.24645 0.24902 0.24992 0.25209 Eigenvalues --- 0.25453 0.25849 0.26018 0.26980 0.27411 Eigenvalues --- 0.28115 0.29151 0.29681 0.31176 0.31594 Eigenvalues --- 0.32497 0.33251 0.33525 0.34260 0.34516 Eigenvalues --- 0.34562 0.34659 0.34723 0.34890 0.35170 Eigenvalues --- 0.35489 0.35498 0.35530 0.35624 0.35671 Eigenvalues --- 0.35717 0.35797 0.35995 0.36089 0.36316 Eigenvalues --- 0.36344 0.40569 0.41720 0.42369 0.42659 Eigenvalues --- 0.43137 0.43450 0.44617 0.45836 0.46444 Eigenvalues --- 0.46678 0.46960 0.47345 0.47756 0.47872 Eigenvalues --- 0.48109 0.49197 0.49872 0.50774 0.52174 Eigenvalues --- 0.52783 0.53628 0.54794 0.56194 0.61812 Eigenvalues --- 0.63090 0.65230 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.06886433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55310 0.44690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? 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=-2.244544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710299 2.595265 2 9 0 -3.549844 -0.978280 1.772314 3 9 0 -6.993171 -0.952025 -1.392071 4 8 0 -0.814877 0.230126 -1.271322 5 7 0 -2.110128 2.017350 0.699258 6 7 0 1.553254 -1.056705 0.251094 7 7 0 -1.842825 2.724456 -0.423152 8 7 0 -3.649962 3.570783 0.627749 9 7 0 8.624555 1.003959 -1.667051 10 6 0 -1.512285 -0.225087 -0.138751 11 6 0 -0.879969 -1.585507 0.283938 12 6 0 -1.358449 0.815109 0.998580 13 6 0 -2.998290 -0.432518 -0.467527 14 6 0 -0.816992 -2.562776 -0.894335 15 6 0 0.486864 -1.414882 0.895945 16 6 0 -3.943201 -0.794340 0.490839 17 6 0 -3.470586 -0.256761 -1.768119 18 6 0 2.655290 -0.987975 1.077177 19 6 0 -5.286948 -0.974780 0.214081 20 6 0 -4.810322 -0.427849 -2.099023 21 6 0 -3.193823 2.528142 1.301891 22 6 0 2.412475 -1.306108 2.384758 23 6 0 -5.696807 -0.783876 -1.096167 24 6 0 3.949639 -0.574725 0.501318 25 6 0 -2.793065 3.643558 -0.419533 26 6 0 5.148122 -0.723143 1.210027 27 6 0 3.983989 -0.018751 -0.783141 28 6 0 6.352238 -0.316845 0.657971 29 6 0 5.183028 0.389014 -1.346159 30 6 0 6.372929 0.242742 -0.624811 31 6 0 7.618207 0.663559 -1.201748 32 1 0 -1.533993 -2.002950 1.054644 33 1 0 -0.303046 1.077076 1.095244 34 1 0 -1.721764 0.427233 1.949178 35 1 0 -0.154813 -2.176415 -1.669797 36 1 0 -1.811688 -2.712802 -1.320746 37 1 0 -0.436232 -3.529545 -0.556741 38 1 0 -1.005256 1.178588 -1.369860 39 1 0 -2.756040 0.015019 -2.535241 40 1 0 -5.984593 -1.252135 0.993816 41 1 0 -5.164879 -0.289020 -3.112982 42 1 0 -3.601909 2.117681 2.214113 43 1 0 3.096830 -1.312745 3.220018 44 1 0 -2.862573 4.390578 -1.196862 45 1 0 5.149733 -1.170947 2.197651 46 1 0 3.056699 0.090735 -1.332886 47 1 0 7.276217 -0.436379 1.212087 48 1 0 5.201994 0.821278 -2.340157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749420 4.676593 0.000000 4 O 4.603179 4.266616 6.291532 0.000000 5 N 5.071053 3.492569 6.085635 2.958890 0.000000 6 N 2.560267 5.325587 8.703582 3.095438 4.803232 7 N 5.961666 4.630792 6.401670 2.828030 1.353237 8 N 7.154710 4.691912 5.975995 4.775371 2.188460 9 N 9.349833 12.805252 15.742135 9.479361 11.039012 10 C 3.851528 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116443 6.370364 2.391567 3.829668 12 C 3.661402 2.935493 6.370876 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922269 4.134021 6.402144 2.818231 5.018894 15 C 1.745966 4.153752 7.835827 3.016228 4.308512 16 C 5.231404 1.353050 3.587831 3.733785 3.362915 17 C 6.247534 3.614075 3.610181 2.745297 3.620826 18 C 2.535068 6.243956 9.959481 4.363631 5.646592 19 C 6.538407 2.333588 2.343382 4.863912 4.390948 20 C 7.394978 4.108410 2.353587 4.132989 4.593520 21 C 5.937425 3.555706 5.814124 4.190666 1.341071 22 C 1.716224 6.002650 10.141794 5.112997 5.860053 23 C 7.493176 3.588235 1.340296 4.989200 4.892309 24 C 3.982659 7.617121 11.111811 5.146907 6.593846 25 C 7.096610 5.170909 6.301278 4.036123 2.088695 26 C 4.708263 8.719855 12.419110 6.528643 7.775177 27 C 4.968184 8.013095 11.033578 4.830050 6.594049 28 C 6.082093 9.986515 13.516881 7.442372 8.778486 29 C 6.286814 9.373229 12.249911 6.000476 7.747601 30 C 6.761082 10.280979 13.441309 7.216834 8.767249 31 C 8.192486 11.673305 14.701656 8.444502 10.004353 32 H 2.777006 2.372478 6.074000 3.303616 4.076892 33 H 3.338420 3.901872 7.420361 2.565138 2.075202 34 H 3.336918 2.312710 6.391716 3.351554 2.059515 35 H 4.386456 4.980953 6.952654 2.527035 5.198399 36 H 4.789858 3.949275 5.472950 3.107555 5.152069 37 H 3.830230 4.650594 7.094704 3.845662 5.928533 38 H 5.213106 4.582605 6.355717 0.972386 2.491087 39 H 6.453397 4.491303 4.493917 2.326343 3.858564 40 H 6.945161 2.570809 2.607633 5.835573 5.078167 41 H 8.347634 5.191295 2.596876 4.752235 5.402224 42 H 5.814320 3.127759 5.824802 4.845480 2.128442 43 H 2.453392 6.810726 11.099982 6.152563 6.675041 44 H 8.044158 6.173572 6.755986 4.637668 3.129481 45 H 4.442693 8.712099 12.664286 7.040835 8.069448 46 H 4.894767 7.377769 10.103996 3.874574 5.876866 47 H 6.784173 10.854083 14.514233 8.489839 9.715310 48 H 7.107572 9.835929 12.359835 6.139594 8.008480 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611104 10.680516 12.748273 0.000000 10 C 3.200172 2.981601 4.423327 10.324813 0.000000 11 C 2.490238 4.472454 5.863309 10.042294 1.558599 12 C 3.541248 2.429310 3.603095 10.334487 1.548933 13 C 4.650009 3.362076 4.201277 11.772546 1.536012 14 C 3.032874 5.406401 6.925534 10.122326 2.553259 15 C 1.296654 4.929664 6.483990 8.868018 2.546135 16 C 5.507933 4.198676 4.377103 12.877843 2.574836 17 C 5.473217 3.653245 4.519121 12.161088 2.547703 18 C 1.378992 6.022140 7.793617 6.865181 4.407852 19 C 6.840793 5.094349 4.849020 14.176881 3.864532 20 C 6.812754 4.642371 4.977026 13.517861 3.841982 21 C 6.040699 2.199888 1.322737 12.280545 3.533170 22 C 2.313651 6.499029 7.976484 7.768107 4.789618 23 C 7.379223 5.254951 5.111215 14.443810 4.328870 24 C 2.457148 6.729923 8.657665 5.389704 5.510403 25 C 6.436824 1.322013 1.355127 11.784982 4.084808 26 C 3.735491 7.964079 9.807300 4.831774 6.813830 27 C 2.838215 6.450313 8.552929 4.833433 5.537765 28 C 4.872698 8.807803 10.731197 3.509084 7.905309 29 C 4.220969 7.461155 9.593836 3.510731 6.830972 30 C 5.068041 8.584765 10.634995 2.595290 7.914021 31 C 6.469445 9.714146 11.780096 1.159790 9.235017 32 H 3.327487 4.962623 5.977129 10.938246 2.141369 33 H 2.951519 2.718511 4.199878 9.345463 2.163477 34 H 3.976343 3.304517 3.917401 10.975246 2.197464 35 H 2.803760 5.331233 7.108100 9.337671 2.827457 36 H 4.066470 5.510936 6.830763 11.083744 2.770465 37 H 3.274995 6.411620 7.883257 10.192316 3.500292 38 H 3.764307 1.996869 4.087483 9.635977 1.934687 39 H 5.242354 3.554705 4.842217 11.456425 2.710672 40 H 7.576871 5.913993 5.370759 15.019899 4.726423 41 H 7.552461 5.229940 5.584454 13.925192 4.710794 42 H 6.364423 3.227649 2.151829 12.875956 3.923145 43 H 3.355993 7.346554 8.722838 7.733453 5.805882 44 H 7.160238 2.101066 2.149709 11.985173 4.924149 45 H 4.091062 8.422508 10.118460 5.633873 7.122914 46 H 2.466973 5.636439 7.806032 5.652138 4.733003 47 H 5.836147 9.788862 11.652476 3.490275 8.894222 48 H 4.853319 7.544963 9.732696 3.492902 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896304 3.869160 2.494555 0.000000 16 C 3.170511 3.086919 1.393641 3.849579 4.491621 17 C 3.561994 3.642067 1.394810 3.622536 4.909165 18 C 3.672101 4.400840 5.887071 4.292272 2.217467 19 C 4.449644 4.387738 2.448794 4.871430 5.830569 20 C 4.739868 4.801616 2.438290 4.685709 6.164759 21 C 4.828276 2.528849 3.454646 6.032428 5.409222 22 C 3.915571 4.543228 6.178598 4.770862 2.436467 23 C 5.074370 5.076028 2.792961 5.197867 6.527210 24 C 4.939033 5.509510 7.016594 5.349856 3.585024 25 C 5.612301 3.474088 4.081521 6.530612 6.170594 26 C 6.159480 6.689275 8.322421 6.587501 4.722761 27 C 5.220294 5.693110 7.001646 5.434505 4.122911 28 C 7.352158 7.800771 9.418732 7.671488 5.972012 29 C 6.581481 6.962060 8.269273 6.702048 5.507724 30 C 7.534776 7.920683 9.396833 7.722599 6.301284 31 C 8.915412 9.243634 10.698153 9.036389 7.718568 32 H 1.093615 2.824078 2.632001 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179844 2.621743 34 H 2.744588 1.089074 2.865162 4.224256 3.062797 35 H 2.166127 4.185474 3.545701 1.090457 2.752221 36 H 2.171153 4.246275 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726574 38 H 3.223503 2.422059 2.716994 3.776159 3.753183 39 H 3.745544 3.883464 2.129417 3.619048 4.932959 40 H 5.164518 5.067024 3.424223 5.655705 6.474243 41 H 5.619644 5.710775 3.422446 5.384839 7.020062 42 H 4.984790 2.864844 3.749542 6.270957 5.561892 43 H 4.950746 5.414061 7.177971 5.814506 3.496236 44 H 6.468159 4.457166 4.879816 7.254313 7.021534 45 H 6.339674 6.909314 8.604576 6.862898 4.847296 46 H 4.573977 5.045194 6.138855 4.715817 3.720030 47 H 8.288868 8.727501 10.410890 8.628940 6.866784 48 H 7.047607 7.361156 8.504317 7.054815 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793875 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501179 4.154184 6.828301 4.223146 4.787188 22 C 6.651575 7.277220 1.367455 8.006418 8.546603 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766028 1.475713 9.249707 9.138941 25 C 4.674027 4.182130 7.305875 5.286773 4.844210 26 C 9.120003 9.130663 2.510378 10.485510 10.497981 27 C 8.066282 7.523133 2.483067 9.373298 8.901618 28 C 10.307861 10.118172 3.780685 11.666215 11.498525 29 C 9.384185 8.687929 3.762728 10.673082 10.054905 30 C 10.427979 9.922271 4.269927 11.753248 11.299916 31 C 11.775248 11.141324 5.705402 13.085555 12.508581 32 H 2.753706 3.842859 4.310542 3.980999 4.812576 33 H 4.137418 4.473397 3.607841 5.461304 5.725703 34 H 2.924684 4.164676 4.682072 4.205561 5.163167 35 H 4.574971 3.832635 4.105477 5.597475 4.991540 36 H 3.392003 2.997369 5.355273 4.177780 3.849484 37 H 4.569201 4.624484 4.322820 5.536283 5.579588 38 H 3.998270 2.880398 4.907299 5.047648 4.194144 39 H 3.349861 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400885 4.638254 7.077448 4.050037 5.152003 43 H 7.568302 8.314299 2.211831 8.912778 9.570699 44 H 5.558728 4.721628 8.034109 6.054372 5.274927 45 H 9.259400 9.532732 2.740654 10.625316 10.872731 46 H 7.287518 6.551003 2.670796 8.552478 7.921231 47 H 11.248274 11.153819 4.655688 12.614239 12.531877 48 H 9.708725 8.758028 4.630040 10.943851 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877838 0.000000 23 C 4.794274 8.840250 0.000000 24 C 7.829287 2.538728 9.780062 0.000000 25 C 2.089990 7.711089 5.337764 8.006617 0.000000 26 C 8.953622 3.033744 11.087592 1.400235 9.207931 27 C 7.896519 3.763314 9.716029 1.400044 7.711886 28 C 9.981777 4.413861 12.185016 2.421472 10.024090 29 C 9.042105 4.946630 10.945728 2.421408 8.664222 30 C 10.022873 5.209764 12.122485 2.794415 9.778708 31 C 11.253660 6.621349 13.393872 4.229914 10.857570 32 H 4.831869 4.222488 4.841606 5.693524 5.970052 33 H 3.241124 3.836205 6.112125 4.600709 3.883500 34 H 2.645705 4.504013 5.151881 5.938436 4.135604 35 H 6.340297 4.877276 5.742988 4.911790 6.511192 36 H 6.021296 5.792504 4.343425 6.409694 6.494505 37 H 6.910455 4.659530 5.958466 5.393173 7.551615 38 H 3.708015 5.652589 5.092821 5.579103 3.189899 39 H 4.607713 7.257087 3.370056 7.384755 4.200463 40 H 4.708907 8.511662 2.161045 9.969473 6.012589 41 H 5.595763 9.416789 2.143682 9.809140 5.324034 42 H 1.080353 6.922736 4.874996 8.198085 3.149385 43 H 7.616031 1.079835 9.810056 2.943345 8.514818 44 H 3.134032 8.550226 5.900677 8.599086 1.080329 45 H 9.170636 2.746972 11.342243 2.161771 9.649722 46 H 7.207776 4.023316 8.800275 2.145806 6.904817 47 H 10.882012 5.078147 13.181356 3.404476 10.986287 48 H 9.309546 5.884896 11.086383 3.404585 8.693390 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145131 8.074215 7.523545 8.389465 33 H 5.741882 4.807062 6.813739 6.044079 6.944304 34 H 7.004644 6.341931 8.210382 7.650938 8.496088 35 H 6.206973 4.750933 7.156691 5.931165 7.039584 36 H 7.668280 6.413797 8.735309 7.651664 8.729692 37 H 6.494796 5.649361 7.607910 6.895968 7.784566 38 H 6.938044 5.164342 7.776962 6.238497 7.474525 39 H 8.777682 6.964121 9.657508 8.036329 9.329506 40 H 11.147373 10.200561 12.376792 11.527559 12.552409 41 H 11.190838 9.444733 12.118781 10.519533 11.815024 42 H 9.254270 8.431710 10.365016 9.635297 10.539084 43 H 2.931807 4.299622 4.260702 5.300771 5.285364 44 H 9.803800 8.154065 10.512516 8.987019 10.140330 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257931 3.317144 0.000000 34 H 9.859982 2.596390 1.778836 0.000000 35 H 8.288810 3.058564 4.272310 4.725601 0.000000 36 H 10.016831 2.494691 4.740905 4.534347 1.776170 37 H 9.103414 2.476314 4.895687 4.856780 1.774556 38 H 8.640465 4.034845 2.565179 3.477633 3.474085 39 H 10.479686 4.295681 4.508388 4.620570 3.509666 40 H 13.911383 4.513897 6.141294 4.680247 6.475760 41 H 12.960228 5.787055 6.573645 6.163889 5.544890 42 H 11.818358 4.753972 3.635550 2.542195 6.738434 43 H 6.625756 5.158464 4.667447 5.278390 5.935436 44 H 11.123734 6.907359 4.773282 5.187207 7.119061 45 H 4.584178 6.831609 6.000143 7.059276 6.641260 46 H 4.599205 5.581960 4.261054 5.806796 3.945541 47 H 2.674588 8.949790 7.729776 9.069332 8.158015 48 H 2.675619 8.054469 6.494065 8.154268 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974376 4.811597 0.000000 39 H 3.131742 4.675457 2.403591 0.000000 40 H 4.990379 6.194766 6.024051 4.948079 0.000000 41 H 4.508960 6.276581 4.742870 2.495743 4.297129 42 H 6.247694 7.042038 4.524309 5.262419 4.303716 43 H 6.831708 5.626779 6.640845 8.315169 9.350502 44 H 7.181762 8.308142 3.714355 4.576912 6.810748 45 H 7.950963 6.659780 7.492085 9.290211 11.199510 46 H 5.617931 5.090127 4.205267 5.936272 9.431957 47 H 9.705017 8.495782 8.823682 10.718788 13.287671 48 H 7.919637 7.341650 6.292781 8.001151 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050870 0.000000 43 H 10.459959 7.592942 0.000000 44 H 5.556146 4.165025 9.356880 0.000000 45 H 11.634940 9.349149 2.297771 10.327165 0.000000 46 H 8.420647 7.811964 4.764483 7.317441 4.293870 47 H 13.172275 11.218775 4.718801 11.484669 2.456189 48 H 10.454763 9.996537 6.316748 8.892934 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620473496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199032819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000356 -0.000002614 -0.000001717 2 9 0.000000252 -0.000001822 -0.000000382 3 9 -0.000000142 0.000001457 0.000000118 4 8 -0.000000198 0.000001212 0.000000447 5 7 0.000000202 -0.000000695 0.000002504 6 7 0.000000098 -0.000000225 -0.000001240 7 7 -0.000000217 0.000000404 0.000002994 8 7 0.000000085 -0.000000664 0.000004210 9 7 -0.000000202 0.000001638 -0.000000075 10 6 0.000000058 0.000000122 0.000000022 11 6 0.000000004 -0.000000314 -0.000001385 12 6 0.000000153 -0.000001030 0.000001143 13 6 -0.000000055 0.000000476 0.000000014 14 6 -0.000000126 0.000000874 -0.000002462 15 6 0.000000092 -0.000001015 -0.000001404 16 6 -0.000000045 -0.000000491 -0.000000178 17 6 -0.000000265 0.000001796 0.000000314 18 6 0.000000097 -0.000001100 -0.000001260 19 6 0.000000088 -0.000000189 -0.000000134 20 6 -0.000000287 0.000002145 0.000000359 21 6 0.000000158 -0.000001301 0.000003192 22 6 0.000000348 -0.000002572 -0.000001602 23 6 -0.000000201 0.000001136 0.000000017 24 6 0.000000077 -0.000000562 -0.000001022 25 6 0.000000078 0.000000483 0.000004257 26 6 0.000000167 -0.000001275 -0.000001330 27 6 -0.000000116 0.000000701 -0.000000520 28 6 0.000000076 -0.000000769 -0.000000990 29 6 -0.000000236 0.000001304 -0.000000266 30 6 -0.000000066 0.000000592 -0.000000565 31 6 -0.000000130 0.000001149 -0.000000304 32 1 0.000000152 -0.000001092 -0.000001745 33 1 0.000000186 -0.000001145 0.000001258 34 1 0.000000283 -0.000002026 0.000000773 35 1 -0.000000240 0.000001688 -0.000002109 36 1 -0.000000192 0.000001350 -0.000002419 37 1 -0.000000107 0.000000557 -0.000003442 38 1 -0.000000195 0.000001385 0.000001461 39 1 -0.000000322 0.000002581 0.000000501 40 1 0.000000120 -0.000000995 -0.000000357 41 1 -0.000000430 0.000003188 0.000000512 42 1 0.000000350 -0.000002258 0.000002767 43 1 0.000000422 -0.000003353 -0.000001695 44 1 -0.000000129 0.000001211 0.000004979 45 1 0.000000304 -0.000002276 -0.000001838 46 1 -0.000000170 0.000001304 -0.000000236 47 1 0.000000177 -0.000001295 -0.000001356 48 1 -0.000000313 0.000002328 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 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 29 43 DE= -4.27D-11 DEPred=-2.24D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00162 0.00200 0.00310 0.00394 0.00594 Eigenvalues --- 0.00639 0.00989 0.01235 0.01424 0.01503 Eigenvalues --- 0.01617 0.01791 0.01920 0.02049 0.02101 Eigenvalues --- 0.02147 0.02148 0.02163 0.02189 0.02202 Eigenvalues --- 0.02206 0.02214 0.02216 0.02245 0.02257 Eigenvalues --- 0.02276 0.02286 0.02295 0.02355 0.02477 Eigenvalues --- 0.02506 0.02598 0.02820 0.03066 0.03861 Eigenvalues --- 0.04859 0.05096 0.05195 0.05552 0.05622 Eigenvalues --- 0.05692 0.05876 0.06482 0.06638 0.06871 Eigenvalues --- 0.07434 0.08275 0.08412 0.09309 0.12346 Eigenvalues --- 0.13726 0.14742 0.15224 0.15815 0.15982 Eigenvalues --- 0.15993 0.16001 0.16006 0.16008 0.16010 Eigenvalues --- 0.16022 0.16068 0.16116 0.16396 0.16892 Eigenvalues --- 0.17483 0.19128 0.20389 0.21480 0.22022 Eigenvalues --- 0.22528 0.22880 0.23146 0.23936 0.24069 Eigenvalues --- 0.24254 0.24498 0.24649 0.24993 0.25036 Eigenvalues --- 0.25211 0.25561 0.25874 0.26711 0.26933 Eigenvalues --- 0.27854 0.28958 0.29621 0.30994 0.31547 Eigenvalues --- 0.32348 0.32836 0.33149 0.34283 0.34509 Eigenvalues --- 0.34556 0.34666 0.34695 0.34858 0.34986 Eigenvalues --- 0.35478 0.35489 0.35518 0.35632 0.35668 Eigenvalues --- 0.35703 0.35773 0.36002 0.36053 0.36177 Eigenvalues --- 0.36272 0.40158 0.41697 0.42011 0.42541 Eigenvalues --- 0.42858 0.43305 0.44059 0.45648 0.46429 Eigenvalues --- 0.46566 0.46823 0.47214 0.47755 0.47862 Eigenvalues --- 0.48030 0.49166 0.49502 0.49920 0.52070 Eigenvalues --- 0.52638 0.53523 0.54851 0.56148 0.61359 Eigenvalues --- 0.63001 0.65187 1.28213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.88032822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76487 0.23513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.502100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710302 2.595260 2 9 0 -3.549840 -0.978273 1.772317 3 9 0 -6.993175 -0.952021 -1.392060 4 8 0 -0.814881 0.230122 -1.271330 5 7 0 -2.110124 2.017350 0.699254 6 7 0 1.553255 -1.056709 0.251090 7 7 0 -1.842833 2.724449 -0.423162 8 7 0 -3.649956 3.570787 0.627756 9 7 0 8.624557 1.003970 -1.667036 10 6 0 -1.512285 -0.225089 -0.138755 11 6 0 -0.879969 -1.585509 0.283932 12 6 0 -1.358444 0.815109 0.998573 13 6 0 -2.998291 -0.432519 -0.467527 14 6 0 -0.816993 -2.562777 -0.894343 15 6 0 0.486864 -1.414886 0.895940 16 6 0 -3.943200 -0.794335 0.490842 17 6 0 -3.470590 -0.256766 -1.768119 18 6 0 2.655289 -0.987979 1.077174 19 6 0 -5.286948 -0.974774 0.214088 20 6 0 -4.810327 -0.427852 -2.099019 21 6 0 -3.193811 2.528147 1.301898 22 6 0 2.412473 -1.306113 2.384754 23 6 0 -5.696810 -0.783873 -1.096159 24 6 0 3.949639 -0.574727 0.501318 25 6 0 -2.793070 3.643555 -0.419536 26 6 0 5.148121 -0.723142 1.210031 27 6 0 3.983992 -0.018755 -0.783142 28 6 0 6.352237 -0.316841 0.657978 29 6 0 5.183031 0.389014 -1.346157 30 6 0 6.372931 0.242746 -0.624804 31 6 0 7.618209 0.663567 -1.201737 32 1 0 -1.533994 -2.002954 1.054638 33 1 0 -0.303041 1.077076 1.095233 34 1 0 -1.721754 0.427234 1.949174 35 1 0 -0.154812 -2.176417 -1.669803 36 1 0 -1.811689 -2.712798 -1.320755 37 1 0 -0.436237 -3.529547 -0.556749 38 1 0 -1.005261 1.178584 -1.369869 39 1 0 -2.756045 0.015010 -2.535244 40 1 0 -5.984592 -1.252125 0.993826 41 1 0 -5.164886 -0.289026 -3.112978 42 1 0 -3.601887 2.117691 2.214127 43 1 0 3.096827 -1.312750 3.220015 44 1 0 -2.862586 4.390571 -1.196868 45 1 0 5.149729 -1.170945 2.197655 46 1 0 3.056703 0.090729 -1.332890 47 1 0 7.276215 -0.436372 1.212097 48 1 0 5.201999 0.821277 -2.340154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603181 4.266615 6.291530 0.000000 5 N 5.071051 3.492564 6.085634 2.958891 0.000000 6 N 2.560268 5.325585 8.703583 3.095442 4.803232 7 N 5.961669 4.630783 6.401657 2.828028 1.353237 8 N 7.154706 4.691907 5.975999 4.775377 2.188461 9 N 9.349832 12.805248 15.742143 9.479368 11.039006 10 C 3.851527 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116446 6.370364 2.391567 3.829669 12 C 3.661400 2.935492 6.370876 2.406269 1.449137 13 C 5.012192 2.370433 4.133248 2.419188 2.855184 14 C 3.922270 4.134027 6.402147 2.818228 5.018894 15 C 1.745966 4.153751 7.835826 3.016231 4.308512 16 C 5.231399 1.353050 3.587831 3.733784 3.362912 17 C 6.247530 3.614075 3.610181 2.745296 3.620828 18 C 2.535068 6.243953 9.959481 4.363636 5.646591 19 C 6.538401 2.333588 2.343382 4.863911 4.390945 20 C 7.394974 4.108410 2.353587 4.132987 4.593521 21 C 5.937419 3.555705 5.814133 4.190672 1.341070 22 C 1.716224 6.002644 10.141791 5.113002 5.860052 23 C 7.493171 3.588235 1.340296 4.989199 4.892307 24 C 3.982659 7.617117 11.111814 5.146913 6.593843 25 C 7.096610 5.170901 6.301270 4.036125 2.088695 26 C 4.708262 8.719850 12.419111 6.528649 7.775173 27 C 4.968185 8.013094 11.033583 4.830057 6.594048 28 C 6.082093 9.986510 13.516884 7.442378 8.778480 29 C 6.286814 9.373228 12.249918 6.000483 7.747600 30 C 6.761082 10.280976 13.441314 7.216841 8.767244 31 C 8.192486 11.673301 14.701663 8.444509 10.004347 32 H 2.777005 2.372482 6.073998 3.303615 4.076894 33 H 3.338423 3.901872 7.420360 2.565138 2.075202 34 H 3.336911 2.312710 6.391718 3.351554 2.059515 35 H 4.386457 4.980959 6.952661 2.527034 5.198399 36 H 4.789860 3.949284 5.472954 3.107547 5.152068 37 H 3.830233 4.650599 7.094704 3.845661 5.928533 38 H 5.213109 4.582603 6.355713 0.972386 2.491088 39 H 6.453394 4.491303 4.493917 2.326342 3.858568 40 H 6.945156 2.570810 2.607633 5.835572 5.078163 41 H 8.347630 5.191295 2.596876 4.752234 5.402226 42 H 5.814309 3.127763 5.824821 4.845486 2.128442 43 H 2.453392 6.810719 11.099977 6.152568 6.675039 44 H 8.044160 6.173561 6.755972 4.637669 3.129481 45 H 4.442692 8.712092 12.664285 7.040840 8.069443 46 H 4.894768 7.377770 10.104003 3.874582 5.876868 47 H 6.784172 10.854076 14.514235 8.489845 9.715304 48 H 7.107572 9.835929 12.359844 6.139601 8.008479 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973449 2.255307 0.000000 9 N 7.611105 10.680521 12.748266 0.000000 10 C 3.200173 2.981598 4.423330 10.324815 0.000000 11 C 2.490239 4.472452 5.863312 10.042296 1.558599 12 C 3.541246 2.429310 3.603095 10.334479 1.548934 13 C 4.650010 3.362068 4.201282 11.772550 1.536012 14 C 3.032875 5.406396 6.925538 10.122332 2.553258 15 C 1.296654 4.929667 6.483991 8.868019 2.546136 16 C 5.507934 4.198665 4.377103 12.877844 2.574836 17 C 5.473219 3.653238 4.519132 12.161096 2.547703 18 C 1.378992 6.022145 7.793615 6.865181 4.407852 19 C 6.840794 5.094337 4.849019 14.176884 3.864532 20 C 6.812756 4.642362 4.977035 13.517871 3.841982 21 C 6.040697 2.199887 1.322737 12.280534 3.533174 22 C 2.313651 6.499035 7.976481 7.768106 4.789618 23 C 7.379225 5.254940 5.111219 14.443817 4.328870 24 C 2.457148 6.729930 8.657662 5.389704 5.510404 25 C 6.436828 1.322013 1.355127 11.784985 4.084808 26 C 3.735491 7.964084 9.807294 4.831774 6.813830 27 C 2.838216 6.450321 8.552929 4.833434 5.537767 28 C 4.872699 8.807809 10.731190 3.509084 7.905309 29 C 4.220970 7.461163 9.593835 3.510731 6.830974 30 C 5.068042 8.584771 10.634990 2.595290 7.914022 31 C 6.469446 9.714151 11.780090 1.159791 9.235018 32 H 3.327487 4.962621 5.977132 10.938247 2.141369 33 H 2.951517 2.718514 4.199877 9.345453 2.163477 34 H 3.976337 3.304518 3.917401 10.975234 2.197464 35 H 2.803760 5.331231 7.108105 9.337676 2.827458 36 H 4.066470 5.510926 6.830766 11.083750 2.770463 37 H 3.274998 6.411617 7.883260 10.192326 3.500291 38 H 3.764312 1.996868 4.087487 9.635984 1.934687 39 H 5.242356 3.554702 4.842230 11.456436 2.710672 40 H 7.576872 5.913981 5.370755 15.019900 4.726423 41 H 7.552463 5.229931 5.584466 13.925205 4.710794 42 H 6.364418 3.227649 2.151829 12.875937 3.923151 43 H 3.355993 7.346561 8.722833 7.733450 5.805881 44 H 7.160243 2.101066 2.149709 11.985181 4.924148 45 H 4.091063 8.422512 10.118452 5.633872 7.122913 46 H 2.466974 5.636448 7.806037 5.652138 4.733006 47 H 5.836148 9.788866 11.652467 3.490275 8.894221 48 H 4.853320 7.544971 9.732698 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526136 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869159 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849584 4.491620 17 C 3.561992 3.642069 1.394810 3.622534 4.909164 18 C 3.672101 4.400836 5.887071 4.292273 2.217467 19 C 4.449645 4.387738 2.448794 4.871435 5.830569 20 C 4.739866 4.801617 2.438290 4.685708 6.164758 21 C 4.828280 2.528849 3.454654 6.032433 5.409222 22 C 3.915571 4.543226 6.178596 4.770863 2.436467 23 C 5.074370 5.076029 2.792961 5.197869 6.527209 24 C 4.939033 5.509506 7.016596 5.349859 3.585025 25 C 5.612302 3.474088 4.081519 6.530611 6.170596 26 C 6.159481 6.689269 8.322421 6.587505 4.722761 27 C 5.220296 5.693107 7.001649 5.434507 4.122912 28 C 7.352159 7.800765 9.418733 7.671492 5.972013 29 C 6.581482 6.962056 8.269277 6.702051 5.507725 30 C 7.534778 7.920676 9.396836 7.722604 6.301284 31 C 8.915413 9.243627 10.698156 9.036394 7.718568 32 H 1.093615 2.824082 2.631999 2.150818 2.110658 33 H 2.842607 1.091717 3.462004 4.179843 2.621744 34 H 2.744588 1.089074 2.865164 4.224256 3.062793 35 H 2.166128 4.185474 3.545705 1.090457 2.752221 36 H 2.171153 4.246274 2.708449 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726575 38 H 3.223503 2.422060 2.716992 3.776156 3.753187 39 H 3.745541 3.883466 2.129417 3.619042 4.932959 40 H 5.164520 5.067023 3.424223 5.655712 6.474243 41 H 5.619642 5.710776 3.422446 5.384836 7.020061 42 H 4.984795 2.864843 3.749555 6.270965 5.561889 43 H 4.950746 5.414058 7.177969 5.814507 3.496235 44 H 6.468158 4.457166 4.879810 7.254310 7.021537 45 H 6.339674 6.909308 8.604575 6.862902 4.847296 46 H 4.573978 5.045193 6.138860 4.715818 3.720031 47 H 8.288869 8.727493 10.410890 8.628945 6.866785 48 H 7.047609 7.361152 8.504323 7.054818 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501184 4.154197 6.828295 4.223152 4.787201 22 C 6.651572 7.277219 1.367455 8.006414 8.546602 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766031 1.475713 9.249707 9.138945 25 C 4.674019 4.182130 7.305878 5.286764 4.844208 26 C 9.120001 9.130666 2.510378 10.485508 10.497984 27 C 8.066284 7.523139 2.483068 9.373301 8.901625 28 C 10.307860 10.118177 3.780685 11.666215 11.498530 29 C 9.384188 8.687937 3.762728 10.673086 10.054913 30 C 10.427980 9.922277 4.269927 11.753250 11.299923 31 C 11.775249 11.141332 5.705402 13.085557 12.508590 32 H 2.753706 3.842855 4.310542 3.980998 4.812572 33 H 4.137418 4.473398 3.607838 5.461303 5.725703 34 H 2.924685 4.164679 4.682063 4.205563 5.163169 35 H 4.574978 3.832637 4.105477 5.597483 4.991545 36 H 3.392009 2.997363 5.355274 4.177787 3.849481 37 H 4.569203 4.624479 4.322824 5.536285 5.579584 38 H 3.998268 2.880396 4.907305 5.047645 4.194141 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400897 4.638272 7.077436 4.050052 5.152023 43 H 7.568297 8.314298 2.211831 8.912772 9.570697 44 H 5.558718 4.721625 8.034115 6.054358 5.274919 45 H 9.259396 9.532733 2.740654 10.625312 10.872732 46 H 7.287522 6.551010 2.670796 8.552483 7.921240 47 H 11.248272 11.153823 4.655688 12.614237 12.531881 48 H 9.708729 8.758037 4.630041 10.943856 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794284 8.840247 0.000000 24 C 7.829280 2.538727 9.780064 0.000000 25 C 2.089990 7.711091 5.337757 8.006622 0.000000 26 C 8.953610 3.033743 11.087593 1.400236 9.207933 27 C 7.896515 3.763314 9.716034 1.400044 7.711892 28 C 9.981765 4.413860 12.185018 2.421472 10.024092 29 C 9.042100 4.946629 10.945735 2.421408 8.664228 30 C 10.022863 5.209763 12.122490 2.794415 9.778712 31 C 11.253649 6.621347 13.393878 4.229914 10.857573 32 H 4.831874 4.222487 4.841603 5.693524 5.970052 33 H 3.241121 3.836206 6.112125 4.600704 3.883501 34 H 2.645705 4.504005 5.151883 5.938427 4.135604 35 H 6.340303 4.877276 5.742995 4.911792 6.511194 36 H 6.021302 5.792505 4.343428 6.409695 6.494500 37 H 6.910459 4.659534 5.958466 5.393178 7.551614 38 H 3.708020 5.652595 5.092817 5.579110 3.189902 39 H 4.607727 7.257088 3.370056 7.384760 4.200467 40 H 4.708909 8.511657 2.161045 9.969472 6.012577 41 H 5.595778 9.416788 2.143682 9.809145 5.324034 42 H 1.080353 6.922722 4.875015 8.198072 3.149384 43 H 7.616022 1.079835 9.810052 2.943345 8.514821 44 H 3.134032 8.550232 5.900664 8.599094 1.080329 45 H 9.170623 2.746971 11.342242 2.161771 9.649723 46 H 7.207776 4.023317 8.800282 2.145806 6.904827 47 H 10.881998 5.078145 13.181357 3.404476 10.986288 48 H 9.309542 5.884896 11.086392 3.404585 8.693397 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523546 8.389466 33 H 5.741875 4.807056 6.813731 6.044072 6.944295 34 H 7.004633 6.341924 8.210370 7.650930 8.496077 35 H 6.206976 4.750934 7.156695 5.931168 7.039588 36 H 7.668283 6.413799 8.735313 7.651666 8.729696 37 H 6.494804 5.649366 7.607919 6.895974 7.784574 38 H 6.938051 5.164350 7.776969 6.238505 7.474532 39 H 8.777686 6.964129 9.657515 8.036338 9.329514 40 H 11.147370 10.200563 12.376790 11.527561 12.552409 41 H 11.190843 9.444742 12.118788 10.519543 11.815033 42 H 9.254252 8.431701 10.364996 9.635286 10.539068 43 H 2.931805 4.299622 4.260700 5.300771 5.285362 44 H 9.803807 8.154075 10.512523 8.987029 10.140339 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257922 3.317149 0.000000 34 H 9.859970 2.596393 1.778836 0.000000 35 H 8.288815 3.058563 4.272308 4.725601 0.000000 36 H 10.016835 2.494691 4.740903 4.534349 1.776170 37 H 9.103423 2.476313 4.895688 4.856781 1.774556 38 H 8.640472 4.034845 2.565179 3.477634 3.474083 39 H 10.479695 4.295676 4.508389 4.620572 3.509665 40 H 13.911383 4.513897 6.141293 4.680248 6.475768 41 H 12.960239 5.787050 6.573645 6.163892 5.544893 42 H 11.818340 4.753979 3.635545 2.542193 6.738442 43 H 6.625754 5.158463 4.667448 5.278381 5.935436 44 H 11.123742 6.907357 4.773284 5.187207 7.119061 45 H 4.584178 6.831609 6.000137 7.059264 6.641263 46 H 4.599204 5.581961 4.261050 5.806792 3.945541 47 H 2.674588 8.949791 7.729768 9.069319 8.158019 48 H 2.675619 8.054471 6.494058 8.154261 6.175028 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811595 0.000000 39 H 3.131730 4.675450 2.403590 0.000000 40 H 4.990388 6.194770 6.024047 4.948079 0.000000 41 H 4.508954 6.276575 4.742867 2.495743 4.297129 42 H 6.247706 7.042045 4.524314 5.262436 4.303728 43 H 6.831709 5.626782 6.640851 8.315170 9.350496 44 H 7.181754 8.308140 3.714356 4.576913 6.810733 45 H 7.950966 6.659787 7.492091 9.290214 11.199505 46 H 5.617931 5.090130 4.205276 5.936280 9.431961 47 H 9.705022 8.495791 8.823688 10.718794 13.287667 48 H 7.919639 7.341656 6.292790 8.001162 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050892 0.000000 43 H 10.459957 7.592925 0.000000 44 H 5.556140 4.165025 9.356886 0.000000 45 H 11.634943 9.349128 2.297768 10.327170 0.000000 46 H 8.420656 7.811961 4.764483 7.317453 4.293871 47 H 13.172281 11.218753 4.718798 11.484675 2.456189 48 H 10.454776 9.996529 6.316748 8.892946 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620227052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198786458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2364 2123. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000002817 -0.000001867 2 9 0.000000224 -0.000001817 -0.000000422 3 9 -0.000000182 0.000001449 0.000000097 4 8 -0.000000021 0.000001261 0.000000513 5 7 0.000000140 -0.000000792 0.000002526 6 7 -0.000000006 -0.000000286 -0.000001048 7 7 0.000000012 0.000000547 0.000003316 8 7 0.000000320 -0.000000709 0.000004250 9 7 -0.000000363 0.000001566 -0.000000047 10 6 -0.000000084 0.000000093 0.000000042 11 6 0.000000007 -0.000000182 -0.000001379 12 6 0.000000196 -0.000001024 0.000001070 13 6 -0.000000150 0.000000505 0.000000019 14 6 -0.000000110 0.000000808 -0.000002433 15 6 0.000000157 -0.000000856 -0.000001433 16 6 0.000000100 -0.000000469 -0.000000134 17 6 -0.000000223 0.000001861 0.000000372 18 6 0.000000149 -0.000001161 -0.000001384 19 6 0.000000054 -0.000000223 -0.000000160 20 6 -0.000000321 0.000002138 0.000000344 21 6 0.000000117 -0.000001497 0.000002980 22 6 0.000000350 -0.000002407 -0.000001526 23 6 -0.000000179 0.000001111 0.000000046 24 6 0.000000075 -0.000000573 -0.000001056 25 6 -0.000000204 0.000000508 0.000004091 26 6 0.000000154 -0.000001243 -0.000001415 27 6 -0.000000131 0.000000742 -0.000000471 28 6 -0.000000007 -0.000000779 -0.000001048 29 6 -0.000000236 0.000001274 -0.000000146 30 6 -0.000000142 0.000000561 -0.000000557 31 6 0.000000158 0.000001246 -0.000000392 32 1 0.000000144 -0.000001080 -0.000001702 33 1 0.000000180 -0.000001193 0.000001226 34 1 0.000000252 -0.000002016 0.000000745 35 1 -0.000000241 0.000001699 -0.000002096 36 1 -0.000000178 0.000001324 -0.000002420 37 1 -0.000000091 0.000000534 -0.000003464 38 1 -0.000000210 0.000001431 0.000001403 39 1 -0.000000346 0.000002588 0.000000509 40 1 0.000000130 -0.000001009 -0.000000360 41 1 -0.000000443 0.000003193 0.000000517 42 1 0.000000282 -0.000002248 0.000002770 43 1 0.000000454 -0.000003329 -0.000001660 44 1 -0.000000113 0.000001260 0.000004984 45 1 0.000000306 -0.000002319 -0.000001790 46 1 -0.000000193 0.000001304 -0.000000226 47 1 0.000000209 -0.000001318 -0.000001371 48 1 -0.000000297 0.000002344 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001369 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 0.000000063 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 29 44 DE= 9.09D-13 DEPred=-6.50D-12 R=-1.40D-01 Trust test=-1.40D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00134 0.00243 0.00373 0.00419 0.00456 Eigenvalues --- 0.00610 0.00985 0.01098 0.01344 0.01511 Eigenvalues --- 0.01616 0.01771 0.01920 0.02048 0.02101 Eigenvalues --- 0.02147 0.02160 0.02163 0.02188 0.02202 Eigenvalues --- 0.02206 0.02214 0.02216 0.02245 0.02256 Eigenvalues --- 0.02276 0.02285 0.02297 0.02345 0.02461 Eigenvalues --- 0.02505 0.02541 0.02835 0.03093 0.03865 Eigenvalues --- 0.04877 0.05078 0.05210 0.05534 0.05622 Eigenvalues --- 0.05693 0.05923 0.06485 0.06562 0.06847 Eigenvalues --- 0.07553 0.08286 0.08394 0.09341 0.12108 Eigenvalues --- 0.14044 0.14861 0.15174 0.15760 0.15961 Eigenvalues --- 0.15995 0.16001 0.16006 0.16006 0.16016 Eigenvalues --- 0.16023 0.16072 0.16106 0.16394 0.16633 Eigenvalues --- 0.17603 0.19156 0.20129 0.21793 0.22022 Eigenvalues --- 0.22628 0.22895 0.23151 0.23961 0.24092 Eigenvalues --- 0.24235 0.24599 0.24797 0.24985 0.25116 Eigenvalues --- 0.25254 0.25478 0.25856 0.26648 0.26909 Eigenvalues --- 0.27803 0.29140 0.29720 0.31068 0.31683 Eigenvalues --- 0.32382 0.32834 0.33495 0.34272 0.34512 Eigenvalues --- 0.34560 0.34672 0.34713 0.34846 0.35010 Eigenvalues --- 0.35477 0.35491 0.35520 0.35629 0.35670 Eigenvalues --- 0.35746 0.35778 0.36007 0.36047 0.36248 Eigenvalues --- 0.36308 0.40392 0.41701 0.41982 0.42563 Eigenvalues --- 0.42971 0.43367 0.44192 0.45760 0.46391 Eigenvalues --- 0.46588 0.46822 0.47247 0.47752 0.47885 Eigenvalues --- 0.48055 0.49017 0.49718 0.49876 0.52074 Eigenvalues --- 0.52562 0.53506 0.54825 0.56145 0.61243 Eigenvalues --- 0.62882 0.65472 1.28313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.50095118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33889461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94429 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 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2.11144 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 0.00000 -0.00002 -0.00002 -0.91330 D31 1.25625 -0.00000 0.00000 -0.00002 -0.00002 1.25623 D32 -2.98096 -0.00000 0.00000 -0.00002 -0.00002 -2.98098 D33 -2.98384 -0.00000 0.00000 -0.00002 -0.00002 -2.98385 D34 -0.81431 -0.00000 0.00000 -0.00002 -0.00002 -0.81433 D35 1.23167 -0.00000 0.00000 -0.00002 -0.00002 1.23165 D36 1.18259 0.00000 0.00000 -0.00001 -0.00001 1.18258 D37 -2.93107 -0.00000 0.00000 -0.00002 -0.00002 -2.93108 D38 -0.88509 0.00000 0.00000 -0.00002 -0.00002 -0.88511 D39 1.23354 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00001 -0.00001 -0.85047 D41 -2.95726 -0.00000 0.00000 -0.00001 -0.00001 -2.95727 D42 -2.99522 0.00000 0.00000 -0.00001 -0.00001 -2.99523 D43 1.20396 -0.00000 0.00000 -0.00001 -0.00001 1.20395 D44 -0.90284 -0.00000 0.00000 -0.00001 -0.00001 -0.90285 D45 -0.88562 -0.00000 0.00000 -0.00001 -0.00001 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00001 -0.00001 -2.96963 D47 1.20677 -0.00000 0.00000 -0.00001 -0.00001 1.20676 D48 -3.06491 -0.00000 0.00000 -0.00001 -0.00001 -3.06492 D49 0.07176 -0.00000 0.00000 -0.00001 -0.00001 0.07175 D50 1.15600 -0.00000 0.00000 -0.00001 -0.00001 1.15599 D51 -1.99051 -0.00000 0.00000 -0.00002 -0.00002 -1.99053 D52 -0.96256 0.00000 0.00000 -0.00001 -0.00001 -0.96257 D53 2.17411 0.00000 0.00000 -0.00001 -0.00001 2.17410 D54 1.11830 -0.00000 0.00000 -0.00000 -0.00000 1.11829 D55 -0.98360 -0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 -0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93023 -0.00000 0.00000 0.00001 0.00001 1.93024 D64 -1.21959 -0.00000 0.00000 -0.00000 -0.00000 -1.21959 D65 -2.17299 0.00000 0.00000 0.00001 0.00001 -2.17298 D66 0.96038 -0.00000 0.00000 -0.00000 -0.00000 0.96038 D67 -0.10468 0.00000 0.00000 0.00001 0.00001 -0.10467 D68 3.02868 -0.00000 0.00000 -0.00000 -0.00000 3.02868 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13831 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D81 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13054 D88 0.00396 0.00000 0.00000 0.00001 0.00001 0.00397 D89 -2.92867 0.00000 0.00000 -0.00000 -0.00000 -2.92867 D90 0.21463 -0.00000 0.00000 -0.00001 -0.00001 0.21462 D91 0.22801 -0.00000 0.00000 -0.00001 -0.00001 0.22800 D92 -2.91187 -0.00000 0.00000 -0.00002 -0.00002 -2.91188 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13020 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00001 0.00001 3.13222 D106 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.922634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757873 -1.710281 2.595282 2 9 0 -3.549863 -0.978313 1.772300 3 9 0 -6.993153 -0.952043 -1.392123 4 8 0 -0.814866 0.230143 -1.271295 5 7 0 -2.110152 2.017351 0.699276 6 7 0 1.553255 -1.056681 0.251111 7 7 0 -1.842817 2.724482 -0.423109 8 7 0 -3.649996 3.570775 0.627747 9 7 0 8.624555 1.003893 -1.667112 10 6 0 -1.512286 -0.225079 -0.138734 11 6 0 -0.879965 -1.585493 0.283959 12 6 0 -1.358473 0.815111 0.998604 13 6 0 -2.998287 -0.432516 -0.467529 14 6 0 -0.816977 -2.562769 -0.894311 15 6 0 0.486868 -1.414859 0.895966 16 6 0 -3.943205 -0.794357 0.490823 17 6 0 -3.470571 -0.256743 -1.768123 18 6 0 2.655294 -0.987954 1.077188 19 6 0 -5.286947 -0.974805 0.214047 20 6 0 -4.810301 -0.427836 -2.099044 21 6 0 -3.193872 2.528123 1.301883 22 6 0 2.412485 -1.306088 2.384770 23 6 0 -5.696794 -0.783885 -1.096203 24 6 0 3.949642 -0.574712 0.501319 25 6 0 -2.793065 3.643576 -0.419505 26 6 0 5.148129 -0.723128 1.210023 27 6 0 3.983987 -0.018759 -0.783150 28 6 0 6.352244 -0.316849 0.657952 29 6 0 5.183025 0.388988 -1.346182 30 6 0 6.372931 0.242717 -0.624840 31 6 0 7.618208 0.663511 -1.201794 32 1 0 -1.533987 -2.002937 1.054667 33 1 0 -0.303074 1.077082 1.095293 34 1 0 -1.721806 0.427226 1.949191 35 1 0 -0.154797 -2.176407 -1.669771 36 1 0 -1.811670 -2.712802 -1.320724 37 1 0 -0.436214 -3.529533 -0.556710 38 1 0 -1.005249 1.178605 -1.369830 39 1 0 -2.756017 0.015053 -2.535233 40 1 0 -5.984599 -1.252178 0.993770 41 1 0 -5.164849 -0.288995 -3.113005 42 1 0 -3.601988 2.117643 2.214084 43 1 0 3.096844 -1.312728 3.220026 44 1 0 -2.862551 4.390612 -1.196821 45 1 0 5.149743 -1.170918 2.197653 46 1 0 3.056694 0.090723 -1.332890 47 1 0 7.276226 -0.436383 1.212062 48 1 0 5.201988 0.821236 -2.340186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446309 0.000000 3 F 8.749442 4.676592 0.000000 4 O 4.603170 4.266620 6.291533 0.000000 5 N 5.071060 3.492584 6.085634 2.958890 0.000000 6 N 2.560267 5.325596 8.703577 3.095422 4.803237 7 N 5.961661 4.630822 6.401701 2.828043 1.353238 8 N 7.154723 4.691932 5.975990 4.775368 2.188461 9 N 9.349835 12.805278 15.742112 9.479347 11.039059 10 C 3.851531 2.893291 5.669159 1.405815 2.467427 11 C 2.835542 3.116438 6.370367 2.391566 3.829665 12 C 3.661408 2.935501 6.370873 2.406270 1.449137 13 C 5.012208 2.370436 4.133248 2.419191 2.855182 14 C 3.922263 4.134003 6.402141 2.818240 5.018896 15 C 1.745965 4.153761 7.835832 3.016217 4.308511 16 C 5.231425 1.353049 3.587831 3.733787 3.362921 17 C 6.247545 3.614076 3.610180 2.745299 3.620815 18 C 2.535068 6.243977 9.959483 4.363616 5.646605 19 C 6.538429 2.333587 2.343382 4.863913 4.390953 20 C 7.394994 4.108410 2.353587 4.132990 4.593511 21 C 5.937444 3.555715 5.814100 4.190659 1.341071 22 C 1.716225 6.002679 10.141809 5.112985 5.860067 23 C 7.493197 3.588234 1.340296 4.989201 4.892307 24 C 3.982660 7.617142 11.111807 5.146891 6.593867 25 C 7.096611 5.170939 6.301305 4.036130 2.088696 26 C 4.708265 8.719882 12.419110 6.528627 7.775200 27 C 4.968185 8.013112 11.033561 4.830034 6.594078 28 C 6.082096 9.986542 13.516875 7.442356 8.778516 29 C 6.286815 9.373248 12.249890 6.000462 7.747639 30 C 6.761085 10.281004 13.441293 7.216820 8.767286 31 C 8.192489 11.673330 14.701636 8.444488 10.004396 32 H 2.777006 2.372469 6.074015 3.303616 4.076884 33 H 3.338408 3.901875 7.420360 2.565146 2.075203 34 H 3.336941 2.312708 6.391702 3.351554 2.059514 35 H 4.386447 4.980939 6.952644 2.527045 5.198404 36 H 4.789855 3.949249 5.472945 3.107569 5.152071 37 H 3.830219 4.650573 7.094704 3.845669 5.928532 38 H 5.213097 4.582613 6.355718 0.972386 2.491086 39 H 6.453401 4.491304 4.493918 2.326343 3.858548 40 H 6.945188 2.570808 2.607632 5.835575 5.078177 41 H 8.347649 5.191295 2.596875 4.752237 5.402212 42 H 5.814353 3.127752 5.824749 4.845469 2.128444 43 H 2.453393 6.810761 11.100002 6.152552 6.675059 44 H 8.044154 6.173607 6.756033 4.637679 3.129482 45 H 4.442695 8.712127 12.664293 7.040819 8.069465 46 H 4.894766 7.377780 10.103974 3.874559 5.876895 47 H 6.784176 10.854113 14.514230 8.489823 9.715342 48 H 7.107572 9.835945 12.359806 6.139581 8.008522 6 7 8 9 10 6 N 0.000000 7 N 5.126897 0.000000 8 N 6.973452 2.255306 0.000000 9 N 7.611098 10.680536 12.748327 0.000000 10 C 3.200170 2.981615 4.423325 10.324817 0.000000 11 C 2.490237 4.472462 5.863307 10.042285 1.558598 12 C 3.541259 2.429311 3.603095 10.334530 1.548933 13 C 4.650007 3.362101 4.201273 11.772541 1.536013 14 C 3.032868 5.406422 6.925534 10.122293 2.553261 15 C 1.296654 4.929659 6.483991 8.868014 2.546134 16 C 5.507936 4.198706 4.377111 12.877848 2.574838 17 C 5.473211 3.653265 4.519102 12.161063 2.547703 18 C 1.378991 6.022132 7.793631 6.865181 4.407853 19 C 6.840793 5.094382 4.849027 14.176879 3.864533 20 C 6.812748 4.642395 4.977007 13.517832 3.841983 21 C 6.040708 2.199887 1.322736 12.280611 3.533161 22 C 2.313651 6.499022 7.976503 7.768112 4.789623 23 C 7.379220 5.254981 5.111208 14.443791 4.328870 24 C 2.457146 6.729920 8.657687 5.389703 5.510405 25 C 6.436820 1.322013 1.355126 11.785011 4.084816 26 C 3.735490 7.964073 9.807326 4.831774 6.813833 27 C 2.838210 6.450322 8.552958 4.833433 5.537766 28 C 4.872696 8.807804 10.731232 3.509085 7.905312 29 C 4.220964 7.461170 9.593875 3.510730 6.830974 30 C 5.068037 8.584775 10.635037 2.595290 7.914024 31 C 6.469439 9.714162 11.780145 1.159790 9.235021 32 H 3.327486 4.962629 5.977125 10.938239 2.141368 33 H 2.951533 2.718507 4.199880 9.345522 2.163478 34 H 3.976366 3.304518 3.917401 10.975307 2.197461 35 H 2.803751 5.331255 7.108101 9.337630 2.827460 36 H 4.066464 5.510965 6.830763 11.083709 2.770469 37 H 3.274990 6.411637 7.883255 10.192275 3.500293 38 H 3.764293 1.996882 4.087478 9.635975 1.934687 39 H 5.242342 3.554716 4.842190 11.456389 2.710671 40 H 7.576874 5.914028 5.370775 15.019904 4.726424 41 H 7.552453 5.229960 5.584428 13.925151 4.710795 42 H 6.364443 3.227649 2.151827 12.876042 3.923131 43 H 3.355992 7.346547 8.722864 7.733462 5.805888 44 H 7.160228 2.101066 2.149709 11.985184 4.924162 45 H 4.091063 8.422495 10.118481 5.633873 7.122917 46 H 2.466967 5.636452 7.806058 5.652137 4.733003 47 H 5.836146 9.788862 11.652514 3.490276 8.894226 48 H 4.853313 7.544986 9.732739 3.492901 7.143013 11 12 13 14 15 11 C 0.000000 12 C 2.550018 0.000000 13 C 2.526139 2.528856 0.000000 14 C 1.532108 3.909785 3.078674 0.000000 15 C 1.507282 2.896306 3.869163 2.494553 0.000000 16 C 3.170510 3.086919 1.393642 3.849569 4.491627 17 C 3.562002 3.642061 1.394810 3.622549 4.909167 18 C 3.672100 4.400857 5.887074 4.292262 2.217467 19 C 4.449643 4.387738 2.448794 4.871419 5.830575 20 C 4.739876 4.801610 2.438290 4.685719 6.164763 21 C 4.828268 2.528849 3.454628 6.032418 5.409226 22 C 3.915572 4.543245 6.178608 4.770854 2.436467 23 C 5.074374 5.076025 2.792961 5.197865 6.527215 24 C 4.939030 5.509536 7.016594 5.349841 3.585023 25 C 5.612306 3.474090 4.081538 6.530626 6.170591 26 C 6.159479 6.689301 8.322423 6.587487 4.722761 27 C 5.220288 5.693142 7.001640 5.434482 4.122907 28 C 7.352154 7.800804 9.418732 7.671467 5.972011 29 C 6.581473 6.962098 8.269267 6.702021 5.507720 30 C 7.534770 7.920720 9.396830 7.722573 6.301281 31 C 8.915404 9.243675 10.698149 9.036358 7.718564 32 H 1.093615 2.824065 2.632010 2.150820 2.110658 33 H 2.842599 1.091717 3.462004 4.179848 2.621738 34 H 2.744582 1.089074 2.865152 4.224250 3.062810 35 H 2.166128 4.185480 3.545698 1.090457 2.752216 36 H 2.171154 4.246274 2.708450 1.092590 3.446977 37 H 2.164008 4.705901 4.020409 1.092515 2.726571 38 H 3.223501 2.422060 2.716995 3.776168 3.753172 39 H 3.745553 3.883455 2.129416 3.619070 4.932958 40 H 5.164516 5.067026 3.424223 5.655689 6.474251 41 H 5.619654 5.710769 3.422446 5.384853 7.020066 42 H 4.984778 2.864845 3.749509 6.270937 5.561902 43 H 4.950747 5.414081 7.177984 5.814496 3.496236 44 H 6.468168 4.457168 4.879842 7.254336 7.021529 45 H 6.339674 6.909335 8.604581 6.862888 4.847298 46 H 4.573968 5.045226 6.138846 4.715793 3.720025 47 H 8.288865 8.727533 10.410892 8.628920 6.866784 48 H 7.047598 7.361196 8.504308 7.054784 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627329 6.793871 0.000000 19 C 1.383766 2.782775 7.989016 0.000000 20 C 2.755649 1.390561 8.132484 2.424202 0.000000 21 C 3.501170 4.154152 6.828325 4.223133 4.787154 22 C 6.651594 7.277225 1.367456 8.006438 8.546611 23 C 2.365129 2.384413 8.632650 1.386066 1.385038 24 C 7.895909 7.766017 1.475714 9.249712 9.138931 25 C 4.674053 4.182138 7.305873 5.286803 4.844223 26 C 9.120015 9.130654 2.510380 10.485520 10.497974 27 C 8.066284 7.523114 2.483067 9.373295 8.901597 28 C 10.307872 10.118159 3.780686 11.666222 11.498512 29 C 9.384188 8.687907 3.762728 10.673077 10.054879 30 C 10.427986 9.922252 4.269927 11.753249 11.299894 31 C 11.775254 11.141302 5.705402 13.085554 12.508555 32 H 2.753710 3.842876 4.310541 3.981006 4.812595 33 H 4.137418 4.473397 3.607858 5.461303 5.725702 34 H 2.924674 4.164663 4.682107 4.205550 5.163153 35 H 4.574960 3.832641 4.105462 5.597462 4.991542 36 H 3.391987 2.997389 5.355264 4.177763 3.849498 37 H 4.569191 4.624500 4.322807 5.536273 5.579602 38 H 3.998275 2.880395 4.907285 5.047652 4.194143 39 H 3.349862 1.083013 6.583152 3.865743 2.146275 40 H 2.151708 3.865137 8.644335 1.082415 3.409401 41 H 3.838669 2.163407 8.899489 3.399194 1.083097 42 H 3.400853 4.638206 7.077488 4.049997 5.151947 43 H 7.568326 8.314306 2.211832 8.912803 9.570710 44 H 5.558764 4.721651 8.034096 6.054416 5.274958 45 H 9.259415 9.532728 2.740656 10.625331 10.872730 46 H 7.287516 6.550981 2.670795 8.552469 7.921207 47 H 11.248288 11.153808 4.655689 12.614249 12.531866 48 H 9.708724 8.758000 4.630040 10.943840 10.092783 21 22 23 24 25 21 C 0.000000 22 C 6.877867 0.000000 23 C 4.794250 8.840265 0.000000 24 C 7.829321 2.538730 9.780059 0.000000 25 C 2.089990 7.711089 5.337788 8.006620 0.000000 26 C 8.953661 3.033747 11.087593 1.400236 9.207933 27 C 7.896558 3.763317 9.716015 1.400044 7.711898 28 C 9.981826 4.413864 12.185011 2.421472 10.024099 29 C 9.042154 4.946633 10.945711 2.421407 8.664242 30 C 10.022926 5.209768 12.122473 2.794415 9.778726 31 C 11.253721 6.621353 13.393856 4.229914 10.857595 32 H 4.831857 4.222489 4.841621 5.693522 5.970056 33 H 3.241129 3.836211 6.112125 4.600741 3.883499 34 H 2.645705 4.504050 5.151868 5.938479 4.135605 35 H 6.340292 4.877264 5.742980 4.911769 6.511207 36 H 6.021282 5.792497 4.343422 6.409679 6.494526 37 H 6.910444 4.659517 5.958468 5.393154 7.551627 38 H 3.708008 5.652577 5.092822 5.579091 3.189904 39 H 4.607678 7.257083 3.370056 7.384736 4.200460 40 H 4.708903 8.511687 2.161045 9.969484 6.012624 41 H 5.595725 9.416794 2.143682 9.809124 5.324042 42 H 1.080353 6.922785 4.874944 8.198137 3.149383 43 H 7.616070 1.079835 9.810075 2.943348 8.514821 44 H 3.134032 8.550216 5.900718 8.599076 1.080329 45 H 9.170671 2.746973 11.342250 2.161771 9.649718 46 H 7.207810 4.023318 8.800256 2.145806 6.904833 47 H 10.882064 5.078150 13.181354 3.404476 10.986297 48 H 9.309597 5.884900 11.086359 3.404585 8.693417 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454857 1.435499 32 H 6.805344 6.145125 8.074212 7.523538 8.389461 33 H 5.741910 4.807110 6.813777 6.044134 6.944354 34 H 7.004690 6.341977 8.210434 7.650990 8.496143 35 H 6.206953 4.750903 7.156664 5.931131 7.039551 36 H 7.668265 6.413774 8.735287 7.651635 8.729665 37 H 6.494778 5.649335 7.607884 6.895935 7.784533 38 H 6.938032 5.164334 7.776952 6.238493 7.474519 39 H 8.777663 6.964093 9.657484 8.036297 9.329476 40 H 11.147390 10.200563 12.376806 11.527560 12.552416 41 H 11.190825 9.444706 12.118760 10.519498 11.814993 42 H 9.254332 8.431764 10.365087 9.635362 10.539157 43 H 2.931810 4.299628 4.260707 5.300778 5.285372 44 H 9.803787 8.154065 10.512508 8.987025 10.140332 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391587 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084007 3.406955 2.156694 48 H 3.871943 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796133 0.000000 33 H 8.257987 3.317124 0.000000 34 H 9.860041 2.596371 1.778836 0.000000 35 H 8.288772 3.058565 4.272324 4.725601 0.000000 36 H 10.016798 2.494694 4.740909 4.534335 1.776170 37 H 9.103376 2.476315 4.895686 4.856771 1.774557 38 H 8.640461 4.034843 2.565188 3.477633 3.474095 39 H 10.479652 4.295698 4.508387 4.620556 3.509681 40 H 13.911388 4.513901 6.141294 4.680239 6.475742 41 H 12.960191 5.787076 6.573644 6.163875 5.544896 42 H 11.818439 4.753952 3.635560 2.542197 6.738421 43 H 6.625764 5.158465 4.667454 5.278433 5.935422 44 H 11.123741 6.907369 4.773279 5.187208 7.119083 45 H 4.584179 6.831611 6.000159 7.059319 6.641244 46 H 4.599204 5.581952 4.261105 5.806837 3.945510 47 H 2.674588 8.949789 7.729813 9.069386 8.157988 48 H 2.675618 8.054460 6.494126 8.154320 6.174987 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974390 4.811604 0.000000 39 H 3.131774 4.675481 2.403582 0.000000 40 H 4.990355 6.194749 6.024056 4.948078 0.000000 41 H 4.508982 6.276601 4.742867 2.495744 4.297129 42 H 6.247664 7.042019 4.524299 5.262372 4.303685 43 H 6.831701 5.626763 6.640835 8.315166 9.350535 44 H 7.181796 8.308162 3.714363 4.576922 6.810797 45 H 7.950953 6.659766 7.492070 9.290198 11.199532 46 H 5.617907 5.090100 4.205262 5.936242 9.431952 47 H 9.704997 8.495756 8.823672 10.718765 13.287689 48 H 7.919604 7.341614 6.292781 8.001113 11.855549 41 42 43 44 45 41 H 0.000000 42 H 6.050812 0.000000 43 H 10.459966 7.593005 0.000000 44 H 5.556174 4.165024 9.356870 0.000000 45 H 11.634934 9.349208 2.297771 10.327145 0.000000 46 H 8.420616 7.812008 4.764487 7.317447 4.293871 47 H 13.172255 11.218852 4.718807 11.484660 2.456189 48 H 10.454721 9.996601 6.316755 8.892948 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7610105481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7188664945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000003 -0.000005 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1604 720. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000716 -0.000002291 -0.000001345 2 9 0.000000504 -0.000001758 -0.000000258 3 9 -0.000000266 0.000001503 0.000000046 4 8 -0.000000829 0.000001907 0.000000517 5 7 0.000000156 0.000000265 0.000002631 6 7 -0.000000194 -0.000000357 -0.000001477 7 7 -0.000000239 -0.000000390 0.000002594 8 7 -0.000000370 -0.000000797 0.000004237 9 7 -0.000000019 0.000001681 -0.000000164 10 6 0.000000015 -0.000000062 -0.000000012 11 6 0.000000264 -0.000000708 -0.000001651 12 6 -0.000000444 -0.000000996 0.000001142 13 6 0.000000172 0.000000297 0.000000778 14 6 -0.000000329 0.000001503 -0.000002010 15 6 -0.000000107 -0.000001423 -0.000001714 16 6 0.000000274 -0.000000577 -0.000000881 17 6 -0.000000189 0.000001661 0.000000179 18 6 0.000000862 -0.000000934 -0.000000675 19 6 -0.000000325 -0.000000146 -0.000000314 20 6 -0.000000094 0.000002213 0.000000171 21 6 0.000000168 -0.000001210 0.000003594 22 6 0.000000130 -0.000002658 -0.000002160 23 6 -0.000000200 0.000001012 0.000000397 24 6 -0.000000147 -0.000000694 -0.000001256 25 6 0.000000934 0.000000497 0.000004191 26 6 -0.000000346 -0.000001431 -0.000001347 27 6 0.000000001 0.000000502 0.000000204 28 6 0.000000630 -0.000000522 -0.000001461 29 6 -0.000000326 0.000001501 -0.000000728 30 6 -0.000000385 0.000000296 -0.000000079 31 6 0.000000011 0.000001271 -0.000000249 32 1 -0.000000008 -0.000001296 -0.000001845 33 1 0.000000056 -0.000000954 0.000001094 34 1 0.000000464 -0.000001880 0.000000906 35 1 -0.000000286 0.000001608 -0.000002120 36 1 -0.000000367 0.000001337 -0.000002526 37 1 -0.000000028 0.000000537 -0.000003478 38 1 0.000000203 0.000001204 0.000001415 39 1 -0.000000563 0.000002545 0.000000350 40 1 0.000000166 -0.000000935 -0.000000383 41 1 -0.000000342 0.000003200 0.000000568 42 1 0.000000543 -0.000002458 0.000002892 43 1 0.000000377 -0.000003362 -0.000001650 44 1 -0.000000228 0.000001107 0.000004967 45 1 0.000000313 -0.000002228 -0.000001810 46 1 -0.000000163 0.000001377 -0.000000285 47 1 0.000000089 -0.000001249 -0.000001356 48 1 -0.000000256 0.000002290 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000831 RMS 0.000000233 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 45 DE= 8.73D-11 DEPred=-2.92D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00252 0.00376 0.00441 0.00578 Eigenvalues --- 0.00640 0.00938 0.01106 0.01499 0.01554 Eigenvalues --- 0.01724 0.01861 0.01962 0.02045 0.02101 Eigenvalues --- 0.02147 0.02158 0.02177 0.02196 0.02202 Eigenvalues --- 0.02207 0.02213 0.02232 0.02246 0.02257 Eigenvalues --- 0.02277 0.02288 0.02300 0.02327 0.02465 Eigenvalues --- 0.02511 0.02683 0.02830 0.03092 0.03888 Eigenvalues --- 0.04833 0.05144 0.05206 0.05530 0.05621 Eigenvalues --- 0.05690 0.05882 0.06427 0.06567 0.06893 Eigenvalues --- 0.07661 0.08238 0.08402 0.09368 0.12275 Eigenvalues --- 0.13881 0.14584 0.15137 0.15788 0.15956 Eigenvalues --- 0.15997 0.16000 0.16006 0.16007 0.16014 Eigenvalues --- 0.16021 0.16075 0.16116 0.16347 0.16854 Eigenvalues --- 0.17557 0.19187 0.20269 0.21906 0.22133 Eigenvalues --- 0.22712 0.22941 0.23083 0.23837 0.24054 Eigenvalues --- 0.24376 0.24478 0.24820 0.24996 0.25085 Eigenvalues --- 0.25256 0.25461 0.25876 0.26515 0.26882 Eigenvalues --- 0.28152 0.28700 0.29710 0.31028 0.31632 Eigenvalues --- 0.32499 0.32785 0.32933 0.34187 0.34501 Eigenvalues --- 0.34555 0.34666 0.34705 0.34836 0.34934 Eigenvalues --- 0.35453 0.35490 0.35510 0.35596 0.35644 Eigenvalues --- 0.35694 0.35743 0.35996 0.36045 0.36249 Eigenvalues --- 0.36264 0.40160 0.41870 0.41974 0.42570 Eigenvalues --- 0.42785 0.43263 0.44112 0.45752 0.46067 Eigenvalues --- 0.46559 0.46766 0.47172 0.47753 0.47818 Eigenvalues --- 0.48110 0.48889 0.49020 0.50006 0.52086 Eigenvalues --- 0.52566 0.53555 0.54821 0.56047 0.60841 Eigenvalues --- 0.62810 0.65216 1.28124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.23152083D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42838187D-03 Quartic linear search produced a step of -0.84872. Iteration 1 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24320 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92968 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94429 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.942390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710296 2.595263 2 9 0 -3.549843 -0.978278 1.772314 3 9 0 -6.993171 -0.952028 -1.392070 4 8 0 -0.814879 0.230131 -1.271324 5 7 0 -2.110131 2.017350 0.699261 6 7 0 1.553255 -1.056703 0.251093 7 7 0 -1.842833 2.724457 -0.423148 8 7 0 -3.649967 3.570782 0.627760 9 7 0 8.624559 1.003947 -1.667052 10 6 0 -1.512285 -0.225085 -0.138752 11 6 0 -0.879968 -1.585504 0.283934 12 6 0 -1.358449 0.815110 0.998580 13 6 0 -2.998291 -0.432516 -0.467527 14 6 0 -0.816988 -2.562770 -0.894343 15 6 0 0.486865 -1.414880 0.895943 16 6 0 -3.943200 -0.794338 0.490839 17 6 0 -3.470587 -0.256762 -1.768120 18 6 0 2.655290 -0.987973 1.077177 19 6 0 -5.286948 -0.974780 0.214082 20 6 0 -4.810322 -0.427852 -2.099023 21 6 0 -3.193824 2.528140 1.301899 22 6 0 2.412474 -1.306106 2.384757 23 6 0 -5.696807 -0.783877 -1.096167 24 6 0 3.949640 -0.574725 0.501319 25 6 0 -2.793073 3.643559 -0.419524 26 6 0 5.148121 -0.723131 1.210034 27 6 0 3.983993 -0.018766 -0.783147 28 6 0 6.352238 -0.316836 0.657978 29 6 0 5.183033 0.388997 -1.346165 30 6 0 6.372932 0.242737 -0.624811 31 6 0 7.618211 0.663551 -1.201748 32 1 0 -1.533993 -2.002951 1.054637 33 1 0 -0.303047 1.077079 1.095244 34 1 0 -1.721762 0.427231 1.949178 35 1 0 -0.154808 -2.176407 -1.669803 36 1 0 -1.811683 -2.712794 -1.320757 37 1 0 -0.436229 -3.529539 -0.556751 38 1 0 -1.005260 1.178593 -1.369861 39 1 0 -2.756041 0.015018 -2.535242 40 1 0 -5.984593 -1.252135 0.993817 41 1 0 -5.164880 -0.289024 -3.112983 42 1 0 -3.601907 2.117677 2.214123 43 1 0 3.096827 -1.312744 3.220018 44 1 0 -2.862585 4.390580 -1.196852 45 1 0 5.149730 -1.170923 2.197663 46 1 0 3.056705 0.090711 -1.332897 47 1 0 7.276216 -0.436361 1.212098 48 1 0 5.202002 0.821249 -2.340167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603179 4.266616 6.291531 0.000000 5 N 5.071049 3.492564 6.085635 2.958891 0.000000 6 N 2.560267 5.325587 8.703582 3.095441 4.803234 7 N 5.961665 4.630787 6.401667 2.828030 1.353237 8 N 7.154705 4.691905 5.975997 4.775374 2.188460 9 N 9.349834 12.805254 15.742139 9.479367 11.039021 10 C 3.851526 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116446 6.370363 2.391567 3.829668 12 C 3.661398 2.935492 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922271 4.134027 6.402145 2.818229 5.018894 15 C 1.745966 4.153752 7.835826 3.016230 4.308512 16 C 5.231401 1.353050 3.587831 3.733784 3.362912 17 C 6.247531 3.614075 3.610181 2.745297 3.620829 18 C 2.535068 6.243956 9.959481 4.363635 5.646594 19 C 6.538403 2.333588 2.343382 4.863911 4.390946 20 C 7.394975 4.108410 2.353587 4.132988 4.593522 21 C 5.937419 3.555701 5.814128 4.190668 1.341070 22 C 1.716224 6.002648 10.141792 5.112999 5.860052 23 C 7.493173 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617121 11.111813 5.146911 6.593849 25 C 7.096607 5.170903 6.301277 4.036125 2.088695 26 C 4.708263 8.719853 12.419111 6.528646 7.775175 27 C 4.968185 8.013098 11.033581 4.830057 6.594062 28 C 6.082094 9.986514 13.516882 7.442375 8.778486 29 C 6.286815 9.373232 12.249914 6.000483 7.747615 30 C 6.761083 10.280980 13.441312 7.216840 8.767256 31 C 8.192487 11.673306 14.701660 8.444508 10.004361 32 H 2.777007 2.372481 6.073997 3.303616 4.076893 33 H 3.338419 3.901871 7.420361 2.565138 2.075202 34 H 3.336911 2.312708 6.391717 3.351554 2.059515 35 H 4.386457 4.980958 6.952658 2.527035 5.198399 36 H 4.789860 3.949283 5.472952 3.107550 5.152069 37 H 3.830234 4.650599 7.094703 3.845661 5.928533 38 H 5.213106 4.582604 6.355716 0.972386 2.491088 39 H 6.453394 4.491303 4.493917 2.326343 3.858568 40 H 6.945158 2.570809 2.607633 5.835573 5.078164 41 H 8.347631 5.191295 2.596876 4.752235 5.402228 42 H 5.814312 3.127754 5.824808 4.845482 2.128442 43 H 2.453392 6.810722 11.099979 6.152565 6.675039 44 H 8.044156 6.173565 6.755983 4.637670 3.129481 45 H 4.442693 8.712095 12.664286 7.040837 8.069440 46 H 4.894767 7.377774 10.104000 3.874583 5.876887 47 H 6.784173 10.854080 14.514234 8.489842 9.715307 48 H 7.107572 9.835934 12.359840 6.139601 8.008500 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973451 2.255306 0.000000 9 N 7.611104 10.680531 12.748286 0.000000 10 C 3.200173 2.981600 4.423328 10.324816 0.000000 11 C 2.490238 4.472454 5.863310 10.042293 1.558599 12 C 3.541249 2.429310 3.603095 10.334491 1.548933 13 C 4.650010 3.362073 4.201278 11.772550 1.536012 14 C 3.032872 5.406400 6.925535 10.122320 2.553259 15 C 1.296654 4.929666 6.483990 8.868018 2.546136 16 C 5.507934 4.198671 4.377100 12.877845 2.574836 17 C 5.473219 3.653246 4.519128 12.161092 2.547703 18 C 1.378992 6.022145 7.793619 6.865182 4.407853 19 C 6.840794 5.094344 4.849018 14.176884 3.864533 20 C 6.812755 4.642371 4.977032 13.517866 3.841982 21 C 6.040700 2.199887 1.322737 12.280554 3.533171 22 C 2.313651 6.499031 7.976482 7.768109 4.789618 23 C 7.379224 5.254948 5.111217 14.443814 4.328870 24 C 2.457147 6.729932 8.657669 5.389704 5.510405 25 C 6.436829 1.322013 1.355127 11.784999 4.084808 26 C 3.735492 7.964081 9.807298 4.831774 6.813831 27 C 2.838213 6.450332 8.552945 4.833434 5.537770 28 C 4.872699 8.807808 10.731197 3.509085 7.905310 29 C 4.220968 7.461175 9.593854 3.510731 6.830976 30 C 5.068041 8.584777 10.635005 2.595290 7.914023 31 C 6.469444 9.714160 11.780108 1.159790 9.235020 32 H 3.327487 4.962623 5.977130 10.938245 2.141369 33 H 2.951521 2.718512 4.199877 9.345468 2.163477 34 H 3.976341 3.304518 3.917402 10.975248 2.197464 35 H 2.803757 5.331233 7.108102 9.337662 2.827458 36 H 4.066467 5.510932 6.830764 11.083737 2.770464 37 H 3.274993 6.411619 7.883257 10.192308 3.500292 38 H 3.764311 1.996870 4.087485 9.635986 1.934687 39 H 5.242355 3.554709 4.842225 11.456430 2.710672 40 H 7.576872 5.913987 5.370754 15.019902 4.726423 41 H 7.552462 5.229941 5.584463 13.925197 4.710794 42 H 6.364423 3.227649 2.151829 12.875961 3.923146 43 H 3.355993 7.346556 8.722835 7.733456 5.805881 44 H 7.160243 2.101066 2.149709 11.985193 4.924149 45 H 4.091064 8.422504 10.118450 5.633873 7.122913 46 H 2.466970 5.636465 7.806057 5.652138 4.733010 47 H 5.836148 9.788863 11.652472 3.490276 8.894222 48 H 4.853317 7.544989 9.732722 3.492902 7.143017 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869160 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849583 4.491621 17 C 3.561992 3.642069 1.394810 3.622534 4.909164 18 C 3.672101 4.400840 5.887072 4.292270 2.217468 19 C 4.449644 4.387738 2.448794 4.871433 5.830569 20 C 4.739866 4.801617 2.438290 4.685708 6.164758 21 C 4.828277 2.528849 3.454648 6.032429 5.409222 22 C 3.915571 4.543226 6.178597 4.770862 2.436467 23 C 5.074369 5.076029 2.792961 5.197868 6.527209 24 C 4.939033 5.509512 7.016596 5.349853 3.585024 25 C 5.612302 3.474088 4.081521 6.530612 6.170596 26 C 6.159481 6.689272 8.322421 6.587503 4.722762 27 C 5.220292 5.693118 7.001650 5.434495 4.122910 28 C 7.352159 7.800770 9.418733 7.671487 5.972013 29 C 6.581479 6.962068 8.269277 6.702038 5.507723 30 C 7.534776 7.920686 9.396836 7.722594 6.301284 31 C 8.915411 9.243638 10.698157 9.036383 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179843 2.621744 34 H 2.744587 1.089074 2.865162 4.224255 3.062794 35 H 2.166128 4.185474 3.545704 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726574 38 H 3.223503 2.422060 2.716993 3.776157 3.753186 39 H 3.745541 3.883466 2.129417 3.619043 4.932958 40 H 5.164519 5.067023 3.424223 5.655710 6.474243 41 H 5.619642 5.710777 3.422446 5.384835 7.020061 42 H 4.984790 2.864843 3.749545 6.270959 5.561889 43 H 4.950746 5.414059 7.177970 5.814506 3.496236 44 H 6.468159 4.457166 4.879814 7.254313 7.021536 45 H 6.339676 6.909307 8.604576 6.862904 4.847298 46 H 4.573973 5.045208 6.138860 4.715802 3.720028 47 H 8.288869 8.727497 10.410890 8.628943 6.866785 48 H 7.047604 7.361168 8.504323 7.054802 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154190 6.828301 4.223146 4.787194 22 C 6.651573 7.277219 1.367455 8.006416 8.546602 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895902 7.766030 1.475713 9.249708 9.138943 25 C 4.674022 4.182134 7.305879 5.286769 4.844213 26 C 9.120002 9.130665 2.510379 10.485510 10.497983 27 C 8.066285 7.523137 2.483067 9.373301 8.901622 28 C 10.307861 10.118175 3.780685 11.666215 11.498528 29 C 9.384189 8.687934 3.762728 10.673086 10.054909 30 C 10.427981 9.922274 4.269927 11.753250 11.299919 31 C 11.775251 11.141329 5.705403 13.085558 12.508585 32 H 2.753706 3.842855 4.310543 3.980997 4.812572 33 H 4.137417 4.473398 3.607842 5.461303 5.725704 34 H 2.924683 4.164678 4.682069 4.205561 5.163168 35 H 4.574976 3.832636 4.105474 5.597481 4.991542 36 H 3.392008 2.997364 5.355272 4.177785 3.849481 37 H 4.569204 4.624480 4.322819 5.536285 5.579585 38 H 3.998269 2.880398 4.907303 5.047647 4.194144 39 H 3.349861 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400885 4.638261 7.077445 4.050039 5.152011 43 H 7.568299 8.314298 2.211831 8.912775 9.570697 44 H 5.558723 4.721631 8.034114 6.054367 5.274929 45 H 9.259398 9.532733 2.740655 10.625314 10.872732 46 H 7.287523 6.551008 2.670796 8.552482 7.921236 47 H 11.248274 11.153821 4.655689 12.614238 12.531879 48 H 9.708730 8.758033 4.630040 10.943855 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 4.794278 8.840248 0.000000 24 C 7.829290 2.538728 9.780063 0.000000 25 C 2.089990 7.711089 5.337763 8.006625 0.000000 26 C 8.953617 3.033744 11.087593 1.400236 9.207932 27 C 7.896532 3.763315 9.716032 1.400044 7.711905 28 C 9.981775 4.413861 12.185017 2.421472 10.024094 29 C 9.042119 4.946631 10.945732 2.421408 8.664243 30 C 10.022879 5.209765 12.122488 2.794416 9.778721 31 C 11.253668 6.621350 13.393876 4.229915 10.857585 32 H 4.831870 4.222489 4.841603 5.693524 5.970052 33 H 3.241123 3.836205 6.112126 4.600712 3.883500 34 H 2.645705 4.504008 5.151882 5.938435 4.135605 35 H 6.340299 4.877275 5.742992 4.911786 6.511194 36 H 6.021298 5.792504 4.343426 6.409691 6.494503 37 H 6.910456 4.659532 5.958466 5.393170 7.551615 38 H 3.708017 5.652591 5.092820 5.579109 3.189902 39 H 4.607721 7.257087 3.370056 7.384758 4.200469 40 H 4.708905 8.511659 2.161045 9.969474 6.012583 41 H 5.595772 9.416788 2.143682 9.809142 5.324040 42 H 1.080353 6.922729 4.875002 8.198084 3.149385 43 H 7.616027 1.079835 9.810054 2.943346 8.514818 44 H 3.134033 8.550228 5.900675 8.599095 1.080329 45 H 9.170625 2.746971 11.342243 2.161771 9.649716 46 H 7.207796 4.023317 8.800280 2.145806 6.904845 47 H 10.882006 5.078147 13.181357 3.404476 10.986287 48 H 9.309566 5.884898 11.086388 3.404585 8.693418 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145129 8.074216 7.523543 8.389465 33 H 5.741878 4.807072 6.813738 6.044089 6.944308 34 H 7.004638 6.341936 8.210378 7.650944 8.496089 35 H 6.206974 4.750920 7.156690 5.931153 7.039577 36 H 7.668281 6.413788 8.735308 7.651654 8.729686 37 H 6.494800 5.649350 7.607911 6.895956 7.784560 38 H 6.938048 5.164354 7.776967 6.238509 7.474533 39 H 8.777684 6.964125 9.657512 8.036334 9.329510 40 H 11.147372 10.200564 12.376791 11.527562 12.552411 41 H 11.190841 9.444737 12.118784 10.519537 11.815028 42 H 9.254263 8.431720 10.365011 9.635308 10.539087 43 H 2.931806 4.299625 4.260702 5.300774 5.285366 44 H 9.803803 8.154086 10.512522 8.987042 10.140346 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257936 3.317147 0.000000 34 H 9.859984 2.596391 1.778836 0.000000 35 H 8.288803 3.058563 4.272309 4.725600 0.000000 36 H 10.016824 2.494691 4.740905 4.534348 1.776170 37 H 9.103408 2.476314 4.895688 4.856779 1.774556 38 H 8.640473 4.034845 2.565180 3.477634 3.474084 39 H 10.479690 4.295677 4.508390 4.620571 3.509664 40 H 13.911385 4.513897 6.141293 4.680247 6.475766 41 H 12.960233 5.787050 6.573646 6.163891 5.544890 42 H 11.818363 4.753973 3.635548 2.542194 6.738437 43 H 6.625758 5.158464 4.667447 5.278385 5.935435 44 H 11.123752 6.907359 4.773283 5.187207 7.119063 45 H 4.584178 6.831612 6.000135 7.059266 6.641265 46 H 4.599205 5.581957 4.261070 5.806806 3.945522 47 H 2.674588 8.949792 7.729772 9.069326 8.158016 48 H 2.675619 8.054466 6.494079 8.154277 6.175009 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811596 0.000000 39 H 3.131733 4.675451 2.403593 0.000000 40 H 4.990386 6.194770 6.024049 4.948079 0.000000 41 H 4.508954 6.276576 4.742870 2.495743 4.297129 42 H 6.247698 7.042039 4.524311 5.262426 4.303716 43 H 6.831709 5.626780 6.640848 8.315169 9.350499 44 H 7.181760 8.308142 3.714357 4.576918 6.810741 45 H 7.950969 6.659790 7.492086 9.290213 11.199508 46 H 5.617917 5.090108 4.205284 5.936277 9.431961 47 H 9.705019 8.495786 8.823685 10.718791 13.287670 48 H 7.919623 7.341633 6.292796 8.001156 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050880 0.000000 43 H 10.459957 7.592934 0.000000 44 H 5.556151 4.165025 9.356882 0.000000 45 H 11.634942 9.349134 2.297767 10.327160 0.000000 46 H 8.420651 7.811981 4.764486 7.317471 4.293870 47 H 13.172277 11.218766 4.718800 11.484671 2.456188 48 H 10.454769 9.996554 6.316751 8.892966 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618999572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197558935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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= -0.000001 0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3061 377. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000356 -0.000002689 -0.000001784 2 9 0.000000237 -0.000001791 -0.000000400 3 9 -0.000000203 0.000001448 0.000000099 4 8 -0.000000100 0.000001260 0.000000438 5 7 0.000000179 -0.000000659 0.000002418 6 7 0.000000065 -0.000000280 -0.000001226 7 7 -0.000000118 0.000000405 0.000002996 8 7 0.000000160 -0.000000554 0.000004311 9 7 -0.000000177 0.000001668 -0.000000072 10 6 -0.000000036 0.000000121 0.000000087 11 6 0.000000003 -0.000000307 -0.000001439 12 6 0.000000142 -0.000001090 0.000001095 13 6 -0.000000056 0.000000430 -0.000000019 14 6 -0.000000158 0.000000854 -0.000002458 15 6 0.000000117 -0.000000904 -0.000001347 16 6 0.000000014 -0.000000553 -0.000000131 17 6 -0.000000254 0.000001850 0.000000324 18 6 0.000000047 -0.000001095 -0.000001274 19 6 0.000000041 -0.000000185 -0.000000171 20 6 -0.000000334 0.000002135 0.000000349 21 6 0.000000117 -0.000001346 0.000003144 22 6 0.000000372 -0.000002567 -0.000001569 23 6 -0.000000100 0.000001166 0.000000048 24 6 0.000000079 -0.000000553 -0.000001021 25 6 0.000000019 0.000000329 0.000004276 26 6 0.000000241 -0.000001225 -0.000001333 27 6 -0.000000088 0.000000707 -0.000000596 28 6 0.000000054 -0.000000641 -0.000001163 29 6 -0.000000041 0.000001225 -0.000000184 30 6 0.000000001 0.000000628 -0.000000584 31 6 -0.000000402 0.000001029 -0.000000204 32 1 0.000000185 -0.000001076 -0.000001691 33 1 0.000000186 -0.000001177 0.000001214 34 1 0.000000274 -0.000001968 0.000000800 35 1 -0.000000244 0.000001683 -0.000002100 36 1 -0.000000197 0.000001340 -0.000002425 37 1 -0.000000103 0.000000552 -0.000003449 38 1 -0.000000220 0.000001388 0.000001457 39 1 -0.000000328 0.000002574 0.000000501 40 1 0.000000135 -0.000000995 -0.000000353 41 1 -0.000000427 0.000003187 0.000000516 42 1 0.000000337 -0.000002214 0.000002796 43 1 0.000000442 -0.000003344 -0.000001690 44 1 -0.000000141 0.000001209 0.000004984 45 1 0.000000279 -0.000002246 -0.000001775 46 1 -0.000000171 0.000001247 -0.000000263 47 1 0.000000137 -0.000001244 -0.000001330 48 1 -0.000000323 0.000002267 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000115 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 46 DE= -3.64D-11 DEPred=-8.94D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00295 0.00329 0.00454 0.00584 Eigenvalues --- 0.00684 0.00969 0.01170 0.01480 0.01620 Eigenvalues --- 0.01679 0.01846 0.01959 0.02046 0.02101 Eigenvalues --- 0.02149 0.02166 0.02184 0.02192 0.02201 Eigenvalues --- 0.02207 0.02212 0.02228 0.02247 0.02259 Eigenvalues --- 0.02276 0.02285 0.02298 0.02350 0.02451 Eigenvalues --- 0.02511 0.02789 0.03002 0.03025 0.03908 Eigenvalues --- 0.04766 0.05144 0.05252 0.05595 0.05621 Eigenvalues --- 0.05682 0.05850 0.06439 0.06591 0.06952 Eigenvalues --- 0.07913 0.08232 0.08391 0.09375 0.12475 Eigenvalues --- 0.13768 0.14643 0.15116 0.15861 0.15950 Eigenvalues --- 0.15996 0.16000 0.16006 0.16007 0.16021 Eigenvalues --- 0.16031 0.16077 0.16125 0.16346 0.17075 Eigenvalues --- 0.17445 0.18973 0.21499 0.21670 0.22006 Eigenvalues --- 0.22545 0.22836 0.22990 0.23797 0.24059 Eigenvalues --- 0.24172 0.24458 0.24748 0.24991 0.25089 Eigenvalues --- 0.25200 0.25852 0.25945 0.26644 0.26940 Eigenvalues --- 0.28074 0.29085 0.29616 0.30684 0.31934 Eigenvalues --- 0.32452 0.32567 0.33007 0.34101 0.34509 Eigenvalues --- 0.34555 0.34653 0.34703 0.34865 0.35021 Eigenvalues --- 0.35417 0.35489 0.35506 0.35600 0.35667 Eigenvalues --- 0.35739 0.35755 0.36007 0.36060 0.36216 Eigenvalues --- 0.36288 0.40052 0.41713 0.41982 0.42495 Eigenvalues --- 0.42596 0.43229 0.44192 0.45700 0.46162 Eigenvalues --- 0.46726 0.46774 0.47086 0.47767 0.47804 Eigenvalues --- 0.48069 0.49086 0.49679 0.50052 0.52039 Eigenvalues --- 0.52751 0.53569 0.54937 0.56072 0.60945 Eigenvalues --- 0.62805 0.65190 1.27847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.80098765D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38389 0.61611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.373641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710304 2.595252 2 9 0 -3.549833 -0.978283 1.772317 3 9 0 -6.993182 -0.952028 -1.392044 4 8 0 -0.814890 0.230124 -1.271340 5 7 0 -2.110127 2.017350 0.699251 6 7 0 1.553256 -1.056708 0.251084 7 7 0 -1.842844 2.724446 -0.423168 8 7 0 -3.649942 3.570805 0.627777 9 7 0 8.624565 1.003966 -1.667022 10 6 0 -1.512288 -0.225088 -0.138762 11 6 0 -0.879969 -1.585508 0.283921 12 6 0 -1.358446 0.815108 0.998568 13 6 0 -2.998296 -0.432522 -0.467528 14 6 0 -0.816988 -2.562769 -0.894361 15 6 0 0.486863 -1.414885 0.895932 16 6 0 -3.943199 -0.794342 0.490844 17 6 0 -3.470600 -0.256768 -1.768118 18 6 0 2.655288 -0.987979 1.077171 19 6 0 -5.286948 -0.974782 0.214096 20 6 0 -4.810338 -0.427855 -2.099013 21 6 0 -3.193797 2.528161 1.301912 22 6 0 2.412469 -1.306113 2.384751 23 6 0 -5.696816 -0.783878 -1.096150 24 6 0 3.949640 -0.574728 0.501318 25 6 0 -2.793072 3.643561 -0.419529 26 6 0 5.148117 -0.723122 1.210043 27 6 0 3.984000 -0.018778 -0.783152 28 6 0 6.352236 -0.316823 0.657994 29 6 0 5.183041 0.388989 -1.346163 30 6 0 6.372936 0.242742 -0.624798 31 6 0 7.618216 0.663563 -1.201727 32 1 0 -1.533994 -2.002959 1.054622 33 1 0 -0.303044 1.077077 1.095228 34 1 0 -1.721756 0.427231 1.949167 35 1 0 -0.154801 -2.176406 -1.669815 36 1 0 -1.811682 -2.712785 -1.320779 37 1 0 -0.436237 -3.529542 -0.556770 38 1 0 -1.005270 1.178586 -1.369877 39 1 0 -2.756058 0.015011 -2.535245 40 1 0 -5.984589 -1.252136 0.993836 41 1 0 -5.164902 -0.289028 -3.112970 42 1 0 -3.601865 2.117710 2.214147 43 1 0 3.096821 -1.312751 3.220013 44 1 0 -2.862592 4.390575 -1.196862 45 1 0 5.149721 -1.170908 2.197675 46 1 0 3.056715 0.090691 -1.332909 47 1 0 7.276209 -0.436338 1.212123 48 1 0 5.202015 0.821236 -2.340167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446264 0.000000 3 F 8.749406 4.676593 0.000000 4 O 4.603186 4.266616 6.291530 0.000000 5 N 5.071050 3.492569 6.085635 2.958892 0.000000 6 N 2.560268 5.325581 8.703587 3.095452 4.803234 7 N 5.961670 4.630785 6.401653 2.828026 1.353237 8 N 7.154701 4.691929 5.976032 4.775386 2.188461 9 N 9.349832 12.805247 15.742159 9.479384 11.039014 10 C 3.851526 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116444 6.370364 2.391567 3.829670 12 C 3.661399 2.935493 6.370875 2.406271 1.449137 13 C 5.012187 2.370434 4.133248 2.419189 2.855186 14 C 3.922273 4.134031 6.402152 2.818221 5.018894 15 C 1.745967 4.153744 7.835825 3.016236 4.308512 16 C 5.231389 1.353049 3.587831 3.733784 3.362915 17 C 6.247528 3.614076 3.610180 2.745296 3.620830 18 C 2.535068 6.243945 9.959483 4.363647 5.646592 19 C 6.538391 2.333588 2.343382 4.863911 4.390947 20 C 7.394969 4.108410 2.353587 4.132987 4.593522 21 C 5.937413 3.555727 5.814159 4.190680 1.341070 22 C 1.716224 6.002632 10.141786 5.113010 5.860050 23 C 7.493164 3.588235 1.340296 4.989198 4.892309 24 C 3.982660 7.617112 11.111820 5.146926 6.593847 25 C 7.096609 5.170910 6.301281 4.036129 2.088695 26 C 4.708261 8.719839 12.419115 6.528659 7.775166 27 C 4.968187 8.013097 11.033596 4.830075 6.594067 28 C 6.082092 9.986501 13.516890 7.442390 8.778476 29 C 6.286816 9.373230 12.249933 6.000501 7.747618 30 C 6.761082 10.280973 13.441326 7.216856 8.767251 31 C 8.192486 11.673299 14.701677 8.444524 10.004355 32 H 2.777006 2.372479 6.073991 3.303614 4.076898 33 H 3.338423 3.901871 7.420360 2.565144 2.075202 34 H 3.336908 2.312706 6.391712 3.351555 2.059515 35 H 4.386455 4.980965 6.952677 2.527031 5.198400 36 H 4.789863 3.949292 5.472960 3.107531 5.152064 37 H 3.830239 4.650597 7.094702 3.845657 5.928533 38 H 5.213113 4.582605 6.355715 0.972386 2.491089 39 H 6.453394 4.491302 4.493918 2.326341 3.858568 40 H 6.945143 2.570809 2.607633 5.835572 5.078166 41 H 8.347627 5.191295 2.596876 4.752234 5.402227 42 H 5.814301 3.127794 5.824855 4.845496 2.128442 43 H 2.453392 6.810705 11.099971 6.152576 6.675037 44 H 8.044159 6.173570 6.755981 4.637670 3.129481 45 H 4.442690 8.712076 12.664284 7.040848 8.069427 46 H 4.894771 7.377778 10.104019 3.874604 5.876900 47 H 6.784170 10.854065 14.514240 8.489856 9.715294 48 H 7.107574 9.835936 12.359864 6.139621 8.008506 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973452 2.255307 0.000000 9 N 7.611106 10.680538 12.748266 0.000000 10 C 3.200176 2.981595 4.423342 10.324822 0.000000 11 C 2.490239 4.472450 5.863323 10.042297 1.558599 12 C 3.541248 2.429309 3.603096 10.334484 1.548934 13 C 4.650014 3.362065 4.201305 11.772561 1.536013 14 C 3.032873 5.406389 6.925551 10.122328 2.553257 15 C 1.296654 4.929667 6.483993 8.868019 2.546137 16 C 5.507934 4.198664 4.377129 12.877849 2.574837 17 C 5.473227 3.653234 4.519158 12.161114 2.547703 18 C 1.378992 6.022152 7.793612 6.865181 4.407855 19 C 6.840795 5.094335 4.849050 14.176892 3.864533 20 C 6.812763 4.642357 4.977066 13.517890 3.841983 21 C 6.040698 2.199887 1.322737 12.280531 3.533185 22 C 2.313651 6.499038 7.976472 7.768106 4.789619 23 C 7.379229 5.254936 5.111251 14.443831 4.328870 24 C 2.457148 6.729940 8.657660 5.389703 5.510409 25 C 6.436832 1.322013 1.355127 11.784997 4.084811 26 C 3.735493 7.964085 9.807277 4.831774 6.813832 27 C 2.838215 6.450347 8.552946 4.833433 5.537778 28 C 4.872701 8.807813 10.731175 3.509084 7.905312 29 C 4.220969 7.461189 9.593851 3.510731 6.830984 30 C 5.068043 8.584786 10.634990 2.595290 7.914028 31 C 6.469446 9.714167 11.780090 1.159791 9.235025 32 H 3.327487 4.962621 5.977146 10.938248 2.141369 33 H 2.951519 2.718518 4.199871 9.345458 2.163478 34 H 3.976337 3.304517 3.917401 10.975236 2.197463 35 H 2.803754 5.331226 7.108120 9.337669 2.827461 36 H 4.066466 5.510912 6.830781 11.083744 2.770457 37 H 3.274999 6.411611 7.883272 10.192325 3.500290 38 H 3.764320 1.996865 4.087495 9.636001 1.934687 39 H 5.242365 3.554696 4.842252 11.456458 2.710671 40 H 7.576871 5.913979 5.370785 15.019905 4.726424 41 H 7.552472 5.229926 5.584497 13.925229 4.710795 42 H 6.364418 3.227648 2.151829 12.875928 3.923165 43 H 3.355993 7.346565 8.722821 7.733450 5.805882 44 H 7.160248 2.101065 2.149709 11.985198 4.924149 45 H 4.091066 8.422503 10.118423 5.633872 7.122912 46 H 2.466971 5.636486 7.806070 5.652138 4.733021 47 H 5.836151 9.788865 11.652443 3.490275 8.894223 48 H 4.853319 7.545007 9.732726 3.492902 7.143027 11 12 13 14 15 11 C 0.000000 12 C 2.550024 0.000000 13 C 2.526136 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896303 3.869159 2.494556 0.000000 16 C 3.170511 3.086918 1.393641 3.849588 4.491617 17 C 3.561992 3.642069 1.394810 3.622534 4.909166 18 C 3.672101 4.400837 5.887074 4.292272 2.217468 19 C 4.449644 4.387737 2.448794 4.871440 5.830565 20 C 4.739866 4.801616 2.438290 4.685711 6.164759 21 C 4.828290 2.528850 3.454675 6.032446 5.409223 22 C 3.915571 4.543224 6.178594 4.770864 2.436467 23 C 5.074370 5.076028 2.792961 5.197875 6.527208 24 C 4.939034 5.509508 7.016601 5.349856 3.585025 25 C 5.612305 3.474089 4.081528 6.530613 6.170598 26 C 6.159483 6.689263 8.322424 6.587510 4.722763 27 C 5.220295 5.693121 7.001661 5.434495 4.122912 28 C 7.352161 7.800761 9.418738 7.671495 5.972014 29 C 6.581482 6.962069 8.269290 6.702041 5.507725 30 C 7.534779 7.920681 9.396845 7.722600 6.301285 31 C 8.915414 9.243632 10.698166 9.036390 7.718569 32 H 1.093615 2.824086 2.631994 2.150818 2.110658 33 H 2.842608 1.091717 3.462005 4.179842 2.621744 34 H 2.744589 1.089074 2.865160 4.224257 3.062791 35 H 2.166128 4.185473 3.545714 1.090457 2.752218 36 H 2.171153 4.246272 2.708448 1.092591 3.446978 37 H 2.164007 4.705904 4.020403 1.092515 2.726579 38 H 3.223502 2.422061 2.716994 3.776149 3.753191 39 H 3.745539 3.883465 2.129417 3.619039 4.932961 40 H 5.164520 5.067022 3.424222 5.655718 6.474238 41 H 5.619642 5.710776 3.422446 5.384839 7.020064 42 H 4.984809 2.864844 3.749581 6.270984 5.561890 43 H 4.950746 5.414057 7.177967 5.814508 3.496235 44 H 6.468159 4.457166 4.879816 7.254309 7.021538 45 H 6.339677 6.909295 8.604574 6.862913 4.847298 46 H 4.573976 5.045217 6.138875 4.715797 3.720030 47 H 8.288871 8.727485 10.410893 8.628952 6.866786 48 H 7.047608 7.361171 8.504339 7.054803 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793883 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132494 2.424203 0.000000 21 C 3.501209 4.154219 6.828290 4.223178 4.787225 22 C 6.651564 7.277221 1.367456 8.006407 8.546602 23 C 2.365129 2.384413 8.632649 1.386066 1.385038 24 C 7.895901 7.766042 1.475713 9.249708 9.138955 25 C 4.674030 4.182141 7.305881 5.286775 4.844218 26 C 9.119997 9.130675 2.510379 10.485506 10.497993 27 C 8.066291 7.523155 2.483068 9.373310 8.901641 28 C 10.307858 10.118188 3.780685 11.666215 11.498542 29 C 9.384196 8.687955 3.762729 10.673095 10.054931 30 C 10.427983 9.922293 4.269927 11.753255 11.299939 31 C 11.775254 11.141349 5.705402 13.085564 12.508607 32 H 2.753701 3.842849 4.310542 3.980993 4.812566 33 H 4.137417 4.473400 3.607840 5.461302 5.725705 34 H 2.924680 4.164675 4.682062 4.205557 5.163165 35 H 4.574987 3.832649 4.105471 5.597496 4.991559 36 H 3.392015 2.997355 5.355272 4.177796 3.849479 37 H 4.569201 4.624475 4.322827 5.536284 5.579581 38 H 3.998270 2.880398 4.907314 5.047647 4.194143 39 H 3.349861 1.083013 6.583175 3.865743 2.146275 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838669 2.163406 8.899505 3.399194 1.083097 42 H 3.400931 4.638299 7.077428 4.050088 5.152054 43 H 7.568288 8.314299 2.211831 8.912763 9.570696 44 H 5.558726 4.721632 8.034120 6.054367 5.274928 45 H 9.259388 9.532738 2.740655 10.625305 10.872738 46 H 7.287535 6.551029 2.670797 8.552496 7.921258 47 H 11.248268 11.153833 4.655688 12.614235 12.531892 48 H 9.708741 8.758058 4.630041 10.943870 10.092848 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794310 8.840243 0.000000 24 C 7.829276 2.538728 9.780070 0.000000 25 C 2.089990 7.711090 5.337767 8.006628 0.000000 26 C 8.953592 3.033741 11.087597 1.400236 9.207927 27 C 7.896528 3.763316 9.716046 1.400044 7.711916 28 C 9.981749 4.413858 12.185024 2.421472 10.024089 29 C 9.042111 4.946631 10.945749 2.421408 8.664252 30 C 10.022860 5.209763 12.122501 2.794415 9.778722 31 C 11.253646 6.621347 13.393891 4.229914 10.857584 32 H 4.831889 4.222488 4.841598 5.693525 5.970057 33 H 3.241114 3.836205 6.112125 4.600707 3.883500 34 H 2.645705 4.504001 5.151878 5.938427 4.135604 35 H 6.340316 4.877273 5.743009 4.911784 6.511198 36 H 6.021317 5.792506 4.343433 6.409692 6.494498 37 H 6.910471 4.659540 5.958464 5.393180 7.551616 38 H 3.708026 5.652601 5.092819 5.579123 3.189905 39 H 4.607745 7.257092 3.370056 7.384774 4.200476 40 H 4.708936 8.511647 2.161046 9.969471 6.012589 41 H 5.595801 9.416791 2.143682 9.809158 5.324045 42 H 1.080353 6.922708 4.875049 8.198063 3.149384 43 H 7.616009 1.079835 9.810047 2.943345 8.514818 44 H 3.134032 8.550232 5.900673 8.599102 1.080329 45 H 9.170594 2.746966 11.342242 2.161771 9.649706 46 H 7.207805 4.023320 8.800298 2.145806 6.904865 47 H 10.881974 5.078143 13.181362 3.404477 10.986277 48 H 9.309565 5.884899 11.086411 3.404585 8.693433 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523546 8.389467 33 H 5.741868 4.807073 6.813727 6.044087 6.944300 34 H 7.004625 6.341935 8.210364 7.650940 8.496079 35 H 6.206977 4.750917 7.156694 5.931152 7.039580 36 H 7.668287 6.413785 8.735315 7.651653 8.729690 37 H 6.494816 5.649355 7.607929 6.895964 7.784574 38 H 6.938058 5.164372 7.776979 6.238527 7.474548 39 H 8.777699 6.964148 9.657531 8.036359 9.329533 40 H 11.147365 10.200570 12.376786 11.527569 12.552412 41 H 11.190856 9.444760 12.118804 10.519565 11.815053 42 H 9.254228 8.431710 10.364974 9.635293 10.539059 43 H 2.931801 4.299626 4.260697 5.300773 5.285363 44 H 9.803803 8.154102 10.512523 8.987057 10.140353 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406956 2.156695 48 H 3.871943 2.147902 3.406929 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257926 3.317153 0.000000 34 H 9.859972 2.596399 1.778835 0.000000 35 H 8.288807 3.058563 4.272305 4.725601 0.000000 36 H 10.016829 2.494693 4.740900 4.534350 1.776170 37 H 9.103423 2.476310 4.895689 4.856782 1.774556 38 H 8.640488 4.034845 2.565184 3.477634 3.474080 39 H 10.479716 4.295670 4.508392 4.620569 3.509674 40 H 13.911387 4.513893 6.141292 4.680243 6.475780 41 H 12.960262 5.787044 6.573648 6.163888 5.544908 42 H 11.818331 4.753999 3.635536 2.542193 6.738460 43 H 6.625754 5.158463 4.667447 5.278377 5.935432 44 H 11.123758 6.907361 4.773284 5.187206 7.119063 45 H 4.584178 6.831612 6.000122 7.059249 6.641270 46 H 4.599204 5.581960 4.261078 5.806812 3.945513 47 H 2.674588 8.949792 7.729758 9.069309 8.158022 48 H 2.675619 8.054470 6.494079 8.154277 6.175007 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974353 4.811591 0.000000 39 H 3.131715 4.675444 2.403591 0.000000 40 H 4.990400 6.194769 6.024049 4.948079 0.000000 41 H 4.508950 6.276572 4.742869 2.495744 4.297129 42 H 6.247731 7.042062 4.524322 5.262457 4.303765 43 H 6.831711 5.626788 6.640858 8.315174 9.350483 44 H 7.181747 8.308139 3.714358 4.576919 6.810742 45 H 7.950977 6.659809 7.492093 9.290224 11.199494 46 H 5.617910 5.090107 4.205307 5.936301 9.431972 47 H 9.705028 8.495806 8.823695 10.718809 13.287661 48 H 7.919621 7.341639 6.292817 8.001186 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459959 7.592906 0.000000 44 H 5.556149 4.165024 9.356886 0.000000 45 H 11.634952 9.349093 2.297758 10.327155 0.000000 46 H 8.420677 7.811985 4.764489 7.317494 4.293871 47 H 13.172296 11.218722 4.718793 11.484668 2.456188 48 H 10.454802 9.996546 6.316751 8.892987 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7609857412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7188417546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2462 999. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002505 -0.000001893 2 9 0.000000272 -0.000001816 -0.000000256 3 9 -0.000000302 0.000001498 0.000000085 4 8 0.000000165 0.000001487 0.000000728 5 7 0.000000303 -0.000000268 0.000002597 6 7 -0.000000013 -0.000000205 -0.000001149 7 7 -0.000000591 0.000000555 0.000002982 8 7 0.000000189 -0.000001013 0.000004072 9 7 -0.000000407 0.000001542 -0.000000034 10 6 -0.000000430 -0.000000063 -0.000000040 11 6 -0.000000006 -0.000000153 -0.000001547 12 6 0.000000252 -0.000001399 0.000000971 13 6 -0.000000017 0.000000622 0.000000047 14 6 -0.000000111 0.000000855 -0.000002239 15 6 0.000000120 -0.000001213 -0.000001412 16 6 0.000000060 -0.000000334 -0.000000403 17 6 -0.000000068 0.000001977 0.000000589 18 6 0.000000330 -0.000000933 -0.000001216 19 6 -0.000000173 -0.000000222 -0.000000310 20 6 -0.000000478 0.000002077 0.000000379 21 6 -0.000000199 -0.000001724 0.000003255 22 6 0.000000302 -0.000002651 -0.000001660 23 6 0.000000114 0.000000982 0.000000214 24 6 -0.000000014 -0.000000529 -0.000001124 25 6 0.000000589 0.000000674 0.000003972 26 6 -0.000000068 -0.000001277 -0.000001540 27 6 -0.000000192 0.000000584 -0.000000002 28 6 0.000000123 -0.000000534 -0.000001505 29 6 0.000000043 0.000001327 -0.000000169 30 6 -0.000000160 0.000000438 -0.000000337 31 6 0.000000190 0.000001274 -0.000000368 32 1 0.000000183 -0.000001091 -0.000001594 33 1 0.000000276 -0.000001296 0.000001108 34 1 0.000000268 -0.000001957 0.000000774 35 1 -0.000000265 0.000001665 -0.000002089 36 1 -0.000000177 0.000001280 -0.000002448 37 1 -0.000000040 0.000000470 -0.000003494 38 1 -0.000000313 0.000001438 0.000001382 39 1 -0.000000379 0.000002587 0.000000442 40 1 0.000000159 -0.000000979 -0.000000388 41 1 -0.000000386 0.000003178 0.000000546 42 1 0.000000351 -0.000002262 0.000002929 43 1 0.000000403 -0.000003352 -0.000001664 44 1 -0.000000165 0.000001307 0.000005006 45 1 0.000000300 -0.000002343 -0.000001748 46 1 -0.000000302 0.000001295 -0.000000293 47 1 0.000000158 -0.000001307 -0.000001401 48 1 -0.000000283 0.000002312 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000109 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 47 DE= -4.23D-11 DEPred=-2.37D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00288 0.00361 0.00454 0.00579 Eigenvalues --- 0.00634 0.00977 0.01189 0.01486 0.01582 Eigenvalues --- 0.01639 0.01818 0.01935 0.02047 0.02101 Eigenvalues --- 0.02148 0.02159 0.02184 0.02195 0.02203 Eigenvalues --- 0.02206 0.02214 0.02220 0.02247 0.02258 Eigenvalues --- 0.02276 0.02286 0.02301 0.02343 0.02460 Eigenvalues --- 0.02515 0.02698 0.02849 0.03170 0.03902 Eigenvalues --- 0.04901 0.05016 0.05309 0.05519 0.05622 Eigenvalues --- 0.05692 0.05932 0.06451 0.06557 0.06785 Eigenvalues --- 0.07811 0.08244 0.08360 0.09363 0.12184 Eigenvalues --- 0.14162 0.14422 0.15181 0.15837 0.15975 Eigenvalues --- 0.15996 0.16001 0.16006 0.16007 0.16017 Eigenvalues --- 0.16033 0.16084 0.16104 0.16307 0.16831 Eigenvalues --- 0.17481 0.19053 0.20141 0.21679 0.21995 Eigenvalues --- 0.22673 0.22846 0.23104 0.23981 0.24067 Eigenvalues --- 0.24180 0.24584 0.24818 0.24977 0.25178 Eigenvalues --- 0.25297 0.25621 0.25843 0.26518 0.27108 Eigenvalues --- 0.27657 0.29062 0.29515 0.31348 0.31919 Eigenvalues --- 0.32438 0.32822 0.33472 0.34027 0.34519 Eigenvalues --- 0.34557 0.34666 0.34725 0.34844 0.35016 Eigenvalues --- 0.35463 0.35488 0.35520 0.35616 0.35663 Eigenvalues --- 0.35725 0.35765 0.36001 0.36048 0.36259 Eigenvalues --- 0.36366 0.40199 0.41611 0.41948 0.42532 Eigenvalues --- 0.42679 0.43302 0.44189 0.45694 0.46509 Eigenvalues --- 0.46606 0.46858 0.47402 0.47768 0.47891 Eigenvalues --- 0.48023 0.49148 0.49626 0.50045 0.52158 Eigenvalues --- 0.52604 0.53557 0.54880 0.56145 0.61272 Eigenvalues --- 0.62807 0.65392 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.34835478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95862 0.04138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88562 0.00000 0.00000 0.00001 0.00001 -0.88561 D46 -2.96962 0.00000 0.00000 0.00001 0.00001 -2.96962 D47 1.20676 0.00000 0.00000 0.00001 0.00001 1.20677 D48 -3.06491 0.00000 0.00000 0.00001 0.00001 -3.06491 D49 0.07176 0.00000 0.00000 0.00000 0.00000 0.07176 D50 1.15600 -0.00000 -0.00000 0.00000 0.00000 1.15600 D51 -1.99051 -0.00000 0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 0.00000 0.00000 -0.96256 D53 2.17411 0.00000 0.00000 0.00000 0.00000 2.17411 D54 1.11830 -0.00000 -0.00000 -0.00001 -0.00001 1.11830 D55 -0.98359 -0.00000 -0.00000 -0.00001 -0.00001 -0.98360 D56 -3.07229 -0.00000 -0.00000 -0.00001 -0.00001 -3.07230 D57 -1.07046 0.00000 -0.00000 -0.00001 -0.00001 -1.07047 D58 3.11083 0.00000 -0.00000 -0.00001 -0.00001 3.11083 D59 1.02213 -0.00000 -0.00000 -0.00001 -0.00001 1.02212 D60 -3.12344 0.00000 -0.00000 -0.00001 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-0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92869 0.00000 0.00000 -0.00001 -0.00001 -2.92870 D90 0.21461 0.00000 0.00000 -0.00001 -0.00001 0.21460 D91 0.22799 -0.00000 0.00000 -0.00001 -0.00001 0.22798 D92 -2.91188 -0.00000 0.00000 -0.00001 -0.00001 -2.91190 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000015 0.000004 NO Predicted change in Energy=-2.245296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710317 2.595257 2 9 0 -3.549844 -0.978267 1.772314 3 9 0 -6.993173 -0.952008 -1.392068 4 8 0 -0.814876 0.230121 -1.271328 5 7 0 -2.110120 2.017346 0.699260 6 7 0 1.553253 -1.056710 0.251091 7 7 0 -1.842830 2.724451 -0.423152 8 7 0 -3.649951 3.570785 0.627772 9 7 0 8.624549 1.003976 -1.667044 10 6 0 -1.512283 -0.225091 -0.138756 11 6 0 -0.879971 -1.585513 0.283931 12 6 0 -1.358440 0.815103 0.998575 13 6 0 -2.998290 -0.432517 -0.467530 14 6 0 -0.816994 -2.562781 -0.894344 15 6 0 0.486863 -1.414891 0.895939 16 6 0 -3.943201 -0.794329 0.490838 17 6 0 -3.470586 -0.256763 -1.768122 18 6 0 2.655287 -0.987982 1.077175 19 6 0 -5.286950 -0.974764 0.214083 20 6 0 -4.810322 -0.427846 -2.099024 21 6 0 -3.193806 2.528141 1.301907 22 6 0 2.412473 -1.306123 2.384754 23 6 0 -5.696808 -0.783864 -1.096166 24 6 0 3.949636 -0.574726 0.501318 25 6 0 -2.793066 3.643557 -0.419521 26 6 0 5.148115 -0.723110 1.210041 27 6 0 3.983991 -0.018782 -0.783154 28 6 0 6.352231 -0.316809 0.657987 29 6 0 5.183029 0.388988 -1.346170 30 6 0 6.372926 0.242749 -0.624808 31 6 0 7.618203 0.663571 -1.201743 32 1 0 -1.533995 -2.002956 1.054637 33 1 0 -0.303037 1.077068 1.095234 34 1 0 -1.721750 0.427226 1.949175 35 1 0 -0.154813 -2.176422 -1.669804 36 1 0 -1.811690 -2.712803 -1.320757 37 1 0 -0.436238 -3.529551 -0.556750 38 1 0 -1.005260 1.178582 -1.369869 39 1 0 -2.756039 0.015011 -2.535246 40 1 0 -5.984596 -1.252113 0.993819 41 1 0 -5.164880 -0.289019 -3.112984 42 1 0 -3.601882 2.117682 2.214135 43 1 0 3.096826 -1.312765 3.220014 44 1 0 -2.862582 4.390577 -1.196849 45 1 0 5.149724 -1.170890 2.197676 46 1 0 3.056704 0.090679 -1.332910 47 1 0 7.276206 -0.436316 1.212115 48 1 0 5.201998 0.821229 -2.340177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603182 4.266616 6.291531 0.000000 5 N 5.071054 3.492556 6.085633 2.958893 0.000000 6 N 2.560267 5.325587 8.703582 3.095437 4.803226 7 N 5.961673 4.630777 6.401655 2.828034 1.353237 8 N 7.154707 4.691894 5.975997 4.775381 2.188461 9 N 9.349834 12.805246 15.742133 9.479356 11.038997 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829668 12 C 3.661403 2.935490 6.370877 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855183 14 C 3.922267 4.134032 6.402149 2.818231 5.018896 15 C 1.745966 4.153755 7.835827 3.016229 4.308510 16 C 5.231404 1.353049 3.587831 3.733784 3.362907 17 C 6.247532 3.614075 3.610181 2.745297 3.620830 18 C 2.535068 6.243955 9.959480 4.363631 5.646585 19 C 6.538406 2.333588 2.343382 4.863911 4.390941 20 C 7.394976 4.108410 2.353587 4.132988 4.593523 21 C 5.937419 3.555692 5.814132 4.190674 1.341071 22 C 1.716224 6.002649 10.141793 5.112999 5.860050 23 C 7.493175 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617118 11.111810 5.146905 6.593835 25 C 7.096613 5.170891 6.301267 4.036131 2.088695 26 C 4.708263 8.719848 12.419109 6.528638 7.775152 27 C 4.968186 8.013095 11.033577 4.830051 6.594054 28 C 6.082093 9.986508 13.516879 7.442366 8.778460 29 C 6.286815 9.373228 12.249909 6.000476 7.747603 30 C 6.761083 10.280975 13.441307 7.216831 8.767235 31 C 8.192488 11.673300 14.701654 8.444498 10.004338 32 H 2.777004 2.372487 6.074000 3.303616 4.076891 33 H 3.338426 3.901871 7.420361 2.565135 2.075203 34 H 3.336912 2.312708 6.391720 3.351553 2.059514 35 H 4.386454 4.980963 6.952661 2.527036 5.198402 36 H 4.789857 3.949289 5.472957 3.107552 5.152071 37 H 3.830227 4.650606 7.094708 3.845663 5.928534 38 H 5.213114 4.582600 6.355707 0.972386 2.491091 39 H 6.453395 4.491303 4.493917 2.326342 3.858573 40 H 6.945161 2.570809 2.607633 5.835573 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402230 42 H 5.814309 3.127750 5.824823 4.845487 2.128443 43 H 2.453392 6.810724 11.099979 6.152566 6.675038 44 H 8.044164 6.173553 6.755969 4.637676 3.129481 45 H 4.442692 8.712091 12.664285 7.040830 8.069414 46 H 4.894769 7.377774 10.103996 3.874580 5.876890 47 H 6.784172 10.854073 14.514231 8.489832 9.715277 48 H 7.107573 9.835930 12.359834 6.139595 8.008492 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973444 2.255307 0.000000 9 N 7.611104 10.680511 12.748256 0.000000 10 C 3.200169 2.981601 4.423331 10.324807 0.000000 11 C 2.490238 4.472455 5.863311 10.042293 1.558599 12 C 3.541239 2.429311 3.603095 10.334471 1.548933 13 C 4.650008 3.362068 4.201281 11.772542 1.536012 14 C 3.032877 5.406402 6.925540 10.122330 2.553260 15 C 1.296654 4.929668 6.483988 8.868018 2.546135 16 C 5.507933 4.198661 4.377096 12.877838 2.574836 17 C 5.473216 3.653241 4.519137 12.161085 2.547702 18 C 1.378992 6.022142 7.793609 6.865182 4.407849 19 C 6.840793 5.094332 4.849012 14.176877 3.864532 20 C 6.812753 4.642363 4.977040 13.517858 3.841982 21 C 6.040690 2.199887 1.322737 12.280524 3.533174 22 C 2.313651 6.499035 7.976477 7.768109 4.789618 23 C 7.379223 5.254938 5.111218 14.443807 4.328869 24 C 2.457147 6.729923 8.657653 5.389704 5.510399 25 C 6.436825 1.322013 1.355127 11.784975 4.084810 26 C 3.735493 7.964064 9.807269 4.831774 6.813823 27 C 2.838211 6.450330 8.552938 4.833434 5.537765 28 C 4.872700 8.807788 10.731166 3.509085 7.905301 29 C 4.220966 7.461169 9.593842 3.510731 6.830970 30 C 5.068041 8.584762 10.634981 2.595290 7.914016 31 C 6.469444 9.714142 11.780080 1.159790 9.235012 32 H 3.327487 4.962622 5.977129 10.938245 2.141369 33 H 2.951508 2.718516 4.199878 9.345444 2.163476 34 H 3.976330 3.304518 3.917400 10.975226 2.197464 35 H 2.803762 5.331238 7.108110 9.337673 2.827459 36 H 4.066471 5.510934 6.830771 11.083747 2.770465 37 H 3.275000 6.411621 7.883261 10.192325 3.500292 38 H 3.764310 1.996874 4.087492 9.635976 1.934686 39 H 5.242352 3.554708 4.842239 11.456422 2.710671 40 H 7.576872 5.913974 5.370745 15.019895 4.726423 41 H 7.552460 5.229935 5.584474 13.925191 4.710794 42 H 6.364411 3.227649 2.151829 12.875928 3.923150 43 H 3.355993 7.346562 8.722831 7.733456 5.805882 44 H 7.160242 2.101066 2.149709 11.985171 4.924151 45 H 4.091067 8.422484 10.118416 5.633872 7.122906 46 H 2.466967 5.636474 7.806063 5.652137 4.733007 47 H 5.836150 9.788839 11.652434 3.490276 8.894212 48 H 4.853315 7.544987 9.732716 3.492902 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869160 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849588 4.491622 17 C 3.561992 3.642069 1.394810 3.622535 4.909164 18 C 3.672101 4.400830 5.887070 4.292274 2.217468 19 C 4.449647 4.387737 2.448794 4.871438 5.830570 20 C 4.739867 4.801618 2.438290 4.685710 6.164758 21 C 4.828277 2.528849 3.454653 6.032433 5.409218 22 C 3.915571 4.543223 6.178597 4.770862 2.436467 23 C 5.074371 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509498 7.016592 5.349859 3.585024 25 C 5.612303 3.474089 4.081519 6.530616 6.170597 26 C 6.159483 6.689252 8.322416 6.587515 4.722763 27 C 5.220291 5.693109 7.001645 5.434496 4.122909 28 C 7.352160 7.800748 9.418727 7.671499 5.972014 29 C 6.581477 6.962056 8.269272 6.702041 5.507723 30 C 7.534776 7.920668 9.396829 7.722603 6.301284 31 C 8.915411 9.243619 10.698149 9.036392 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179842 2.621740 34 H 2.744585 1.089074 2.865165 4.224254 3.062789 35 H 2.166128 4.185474 3.545706 1.090457 2.752220 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716988 3.776158 3.753189 39 H 3.745539 3.883467 2.129417 3.619042 4.932957 40 H 5.164523 5.067022 3.424223 5.655716 6.474245 41 H 5.619642 5.710778 3.422445 5.384837 7.020061 42 H 4.984791 2.864844 3.749555 6.270964 5.561884 43 H 4.950746 5.414058 7.177970 5.814505 3.496235 44 H 6.468161 4.457167 4.879811 7.254318 7.021539 45 H 6.339680 6.909285 8.604571 6.862920 4.847301 46 H 4.573970 5.045207 6.138857 4.715795 3.720026 47 H 8.288872 8.727472 10.410883 8.628957 6.866787 48 H 7.047602 7.361159 8.504317 7.054801 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793874 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132486 2.424202 0.000000 21 C 3.501176 4.154200 6.828288 4.223146 4.787204 22 C 6.651574 7.277219 1.367456 8.006417 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895898 7.766026 1.475713 9.249705 9.138940 25 C 4.674013 4.182135 7.305874 5.286757 4.844211 26 C 9.119998 9.130660 2.510379 10.485506 10.497980 27 C 8.066282 7.523132 2.483068 9.373298 8.901617 28 C 10.307855 10.118169 3.780685 11.666211 11.498523 29 C 9.384184 8.687928 3.762728 10.673081 10.054903 30 C 10.427975 9.922268 4.269927 11.753245 11.299914 31 C 11.775244 11.141321 5.705403 13.085552 12.508579 32 H 2.753710 3.842856 4.310542 3.981002 4.812574 33 H 4.137417 4.473397 3.607830 5.461303 5.725703 34 H 2.924685 4.164680 4.682057 4.205564 5.163172 35 H 4.574980 3.832637 4.105478 5.597485 4.991544 36 H 3.392014 2.997367 5.355275 4.177791 3.849484 37 H 4.569209 4.624482 4.322825 5.536291 5.579588 38 H 3.998263 2.880391 4.907304 5.047640 4.194136 39 H 3.349862 1.083013 6.583162 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400891 4.638276 7.077429 4.050048 5.152028 43 H 7.568300 8.314298 2.211832 8.912776 9.570698 44 H 5.558712 4.721630 8.034112 6.054352 5.274924 45 H 9.259394 9.532729 2.740655 10.625312 10.872731 46 H 7.287522 6.551003 2.670796 8.552480 7.921231 47 H 11.248267 11.153815 4.655688 12.614233 12.531875 48 H 9.708725 8.758026 4.630040 10.943850 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794283 8.840249 0.000000 24 C 7.829271 2.538728 9.780060 0.000000 25 C 2.089990 7.711091 5.337754 8.006615 0.000000 26 C 8.953587 3.033742 11.087590 1.400236 9.207910 27 C 7.896522 3.763317 9.716028 1.400044 7.711903 28 C 9.981743 4.413860 12.185013 2.421472 10.024069 29 C 9.042105 4.946633 10.945727 2.421408 8.664236 30 C 10.022854 5.209765 12.122483 2.794416 9.778703 31 C 11.253640 6.621350 13.393869 4.229915 10.857564 32 H 4.831869 4.222487 4.841606 5.693524 5.970051 33 H 3.241122 3.836203 6.112125 4.600694 3.883502 34 H 2.645703 4.504002 5.151885 5.938419 4.135604 35 H 6.340304 4.877275 5.742995 4.911792 6.511201 36 H 6.021304 5.792504 4.343431 6.409696 6.494508 37 H 6.910457 4.659531 5.958470 5.393180 7.551619 38 H 3.708023 5.652597 5.092811 5.579106 3.189908 39 H 4.607733 7.257086 3.370056 7.384753 4.200477 40 H 4.708900 8.511661 2.161045 9.969472 6.012568 41 H 5.595783 9.416788 2.143682 9.809139 5.324040 42 H 1.080353 6.922718 4.875016 8.198063 3.149384 43 H 7.616020 1.079835 9.810054 2.943347 8.514821 44 H 3.134032 8.550232 5.900662 8.599088 1.080329 45 H 9.170590 2.746967 11.342242 2.161771 9.649690 46 H 7.207798 4.023321 8.800276 2.145806 6.904855 47 H 10.881968 5.078144 13.181353 3.404476 10.986257 48 H 9.309557 5.884900 11.086382 3.404585 8.693417 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145127 8.074217 7.523542 8.389465 33 H 5.741854 4.807061 6.813711 6.044074 6.944286 34 H 7.004616 6.341926 8.210355 7.650930 8.496070 35 H 6.206986 4.750921 7.156702 5.931157 7.039586 36 H 7.668292 6.413788 8.735320 7.651656 8.729694 37 H 6.494818 5.649353 7.607931 6.895962 7.784574 38 H 6.938041 5.164353 7.776958 6.238505 7.474525 39 H 8.777679 6.964119 9.657505 8.036327 9.329503 40 H 11.147369 10.200561 12.376787 11.527558 12.552406 41 H 11.190838 9.444732 12.118780 10.519531 11.815022 42 H 9.254230 8.431707 10.364975 9.635291 10.539059 43 H 2.931803 4.299629 4.260700 5.300777 5.285367 44 H 9.803784 8.154087 10.512500 8.987039 10.140331 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257913 3.317146 0.000000 34 H 9.859963 2.596389 1.778836 0.000000 35 H 8.288813 3.058564 4.272307 4.725599 0.000000 36 H 10.016833 2.494692 4.740904 4.534349 1.776170 37 H 9.103423 2.476314 4.895686 4.856777 1.774556 38 H 8.640464 4.034845 2.565182 3.477635 3.474086 39 H 10.479682 4.295676 4.508388 4.620573 3.509664 40 H 13.911379 4.513902 6.141293 4.680249 6.475770 41 H 12.960227 5.787051 6.573645 6.163895 5.544892 42 H 11.818332 4.753973 3.635546 2.542192 6.738442 43 H 6.625759 5.158462 4.667447 5.278379 5.935434 44 H 11.123733 6.907358 4.773286 5.187206 7.119071 45 H 4.584178 6.831616 6.000108 7.059241 6.641280 46 H 4.599204 5.581954 4.261069 5.806804 3.945514 47 H 2.674588 8.949794 7.729742 9.069299 8.158031 48 H 2.675619 8.054464 6.494068 8.154267 6.175009 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811597 0.000000 39 H 3.131732 4.675451 2.403585 0.000000 40 H 4.990393 6.194777 6.024042 4.948079 0.000000 41 H 4.508957 6.276578 4.742862 2.495743 4.297129 42 H 6.247707 7.042042 4.524317 5.262442 4.303721 43 H 6.831708 5.626778 6.640855 8.315169 9.350500 44 H 7.181764 8.308147 3.714363 4.576924 6.810723 45 H 7.950984 6.659814 7.492078 9.290209 11.199506 46 H 5.617910 5.090102 4.205289 5.936271 9.431959 47 H 9.705034 8.495810 8.823674 10.718784 13.287665 48 H 7.919622 7.341635 6.292794 8.001149 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050899 0.000000 43 H 10.459957 7.592922 0.000000 44 H 5.556148 4.165024 9.356887 0.000000 45 H 11.634941 9.349096 2.297758 10.327137 0.000000 46 H 8.420646 7.811981 4.764491 7.317485 4.293871 47 H 13.172274 11.218724 4.718796 11.484643 2.456188 48 H 10.454761 9.996542 6.316756 8.892969 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623017535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201576879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000376 -0.000002707 -0.000001592 2 9 0.000000312 -0.000001820 -0.000000475 3 9 -0.000000074 0.000001451 0.000000125 4 8 -0.000000358 0.000001389 0.000000384 5 7 0.000000195 -0.000000744 0.000002394 6 7 0.000000055 -0.000000254 -0.000001195 7 7 -0.000000130 0.000000214 0.000002970 8 7 0.000000159 -0.000000527 0.000004380 9 7 -0.000000123 0.000001629 -0.000000071 10 6 0.000000203 0.000000229 0.000000038 11 6 0.000000095 -0.000000500 -0.000001410 12 6 -0.000000022 -0.000000925 0.000001206 13 6 0.000000043 0.000000443 0.000000299 14 6 -0.000000157 0.000000994 -0.000002357 15 6 0.000000172 -0.000000887 -0.000001550 16 6 -0.000000034 -0.000000607 -0.000000038 17 6 -0.000000433 0.000001767 -0.000000006 18 6 0.000000145 -0.000001273 -0.000001334 19 6 0.000000037 -0.000000215 -0.000000205 20 6 -0.000000213 0.000002191 0.000000348 21 6 0.000000185 -0.000001229 0.000003281 22 6 0.000000282 -0.000002362 -0.000001628 23 6 -0.000000307 0.000001133 0.000000039 24 6 0.000000079 -0.000000602 -0.000001053 25 6 0.000000081 0.000000375 0.000004121 26 6 0.000000094 -0.000001326 -0.000001309 27 6 -0.000000080 0.000000733 -0.000000434 28 6 0.000000182 -0.000000795 -0.000001028 29 6 -0.000000321 0.000001375 -0.000000316 30 6 -0.000000130 0.000000543 -0.000000554 31 6 -0.000000149 0.000001194 -0.000000316 32 1 0.000000008 -0.000001100 -0.000001768 33 1 0.000000124 -0.000001068 0.000001221 34 1 0.000000306 -0.000002045 0.000000820 35 1 -0.000000231 0.000001706 -0.000002114 36 1 -0.000000247 0.000001353 -0.000002446 37 1 -0.000000106 0.000000571 -0.000003433 38 1 -0.000000056 0.000001330 0.000001463 39 1 -0.000000370 0.000002582 0.000000495 40 1 0.000000137 -0.000001007 -0.000000368 41 1 -0.000000417 0.000003201 0.000000552 42 1 0.000000374 -0.000002318 0.000002782 43 1 0.000000433 -0.000003339 -0.000001663 44 1 -0.000000149 0.000001190 0.000004946 45 1 0.000000311 -0.000002295 -0.000001875 46 1 -0.000000169 0.000001340 -0.000000203 47 1 0.000000187 -0.000001325 -0.000001376 48 1 -0.000000299 0.000002334 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004946 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000088 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 29 48 DE= 1.55D-11 DEPred=-2.25D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00253 0.00377 0.00442 0.00610 Eigenvalues --- 0.00667 0.00947 0.01163 0.01526 0.01569 Eigenvalues --- 0.01710 0.01848 0.01955 0.02040 0.02101 Eigenvalues --- 0.02149 0.02159 0.02178 0.02194 0.02203 Eigenvalues --- 0.02208 0.02214 0.02222 0.02248 0.02257 Eigenvalues --- 0.02276 0.02286 0.02304 0.02322 0.02451 Eigenvalues --- 0.02510 0.02696 0.02841 0.03214 0.03901 Eigenvalues --- 0.04913 0.05174 0.05324 0.05589 0.05623 Eigenvalues --- 0.05692 0.05940 0.06454 0.06540 0.06882 Eigenvalues --- 0.07890 0.08252 0.08373 0.09372 0.12352 Eigenvalues --- 0.13943 0.14731 0.15119 0.15792 0.15952 Eigenvalues --- 0.15998 0.16000 0.16005 0.16006 0.16019 Eigenvalues --- 0.16023 0.16087 0.16111 0.16321 0.16809 Eigenvalues --- 0.17507 0.19510 0.20019 0.21855 0.21997 Eigenvalues --- 0.22762 0.22910 0.23066 0.23968 0.24060 Eigenvalues --- 0.24253 0.24480 0.24736 0.24978 0.25119 Eigenvalues --- 0.25190 0.25582 0.25868 0.26525 0.27124 Eigenvalues --- 0.28023 0.29067 0.29569 0.31272 0.31830 Eigenvalues --- 0.32491 0.32887 0.33336 0.34054 0.34507 Eigenvalues --- 0.34554 0.34691 0.34710 0.34838 0.34953 Eigenvalues --- 0.35467 0.35491 0.35525 0.35616 0.35658 Eigenvalues --- 0.35716 0.35760 0.36016 0.36051 0.36217 Eigenvalues --- 0.36376 0.40189 0.41848 0.41969 0.42477 Eigenvalues --- 0.42767 0.43298 0.44280 0.45655 0.46234 Eigenvalues --- 0.46630 0.46812 0.47436 0.47765 0.47842 Eigenvalues --- 0.48032 0.48964 0.49372 0.49950 0.52072 Eigenvalues --- 0.52590 0.53609 0.54927 0.56105 0.61051 Eigenvalues --- 0.62826 0.65312 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.25294117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47695781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29939 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 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0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.940803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710321 2.595249 2 9 0 -3.549824 -0.978261 1.772324 3 9 0 -6.993191 -0.952010 -1.392016 4 8 0 -0.814887 0.230099 -1.271358 5 7 0 -2.110111 2.017349 0.699226 6 7 0 1.553253 -1.056711 0.251085 7 7 0 -1.842852 2.724426 -0.423212 8 7 0 -3.649924 3.570807 0.627761 9 7 0 8.624558 1.004011 -1.666990 10 6 0 -1.512285 -0.225099 -0.138773 11 6 0 -0.879971 -1.585517 0.283921 12 6 0 -1.358430 0.815108 0.998546 13 6 0 -2.998296 -0.432525 -0.467530 14 6 0 -0.816992 -2.562790 -0.894351 15 6 0 0.486862 -1.414893 0.895932 16 6 0 -3.943196 -0.794329 0.490854 17 6 0 -3.470606 -0.256778 -1.768118 18 6 0 2.655285 -0.987986 1.077170 19 6 0 -5.286948 -0.974761 0.214114 20 6 0 -4.810348 -0.427858 -2.099004 21 6 0 -3.193766 2.528173 1.301902 22 6 0 2.412469 -1.306127 2.384749 23 6 0 -5.696822 -0.783866 -1.096132 24 6 0 3.949636 -0.574726 0.501321 25 6 0 -2.793079 3.643542 -0.419566 26 6 0 5.148119 -0.723173 1.210026 27 6 0 3.983989 -0.018716 -0.783123 28 6 0 6.352236 -0.316864 0.657984 29 6 0 5.183030 0.389062 -1.346127 30 6 0 6.372930 0.242763 -0.624782 31 6 0 7.618209 0.663595 -1.201703 32 1 0 -1.533996 -2.002958 1.054627 33 1 0 -0.303025 1.077072 1.095194 34 1 0 -1.721733 0.427241 1.949152 35 1 0 -0.154794 -2.176443 -1.669803 36 1 0 -1.811685 -2.712797 -1.320776 37 1 0 -0.436258 -3.529565 -0.556747 38 1 0 -1.005281 1.178557 -1.369911 39 1 0 -2.756065 0.014987 -2.535250 40 1 0 -5.984586 -1.252104 0.993859 41 1 0 -5.164917 -0.289038 -3.112960 42 1 0 -3.601814 2.117744 2.214156 43 1 0 3.096823 -1.312767 3.220010 44 1 0 -2.862614 4.390544 -1.196910 45 1 0 5.149726 -1.171010 2.197635 46 1 0 3.056700 0.090790 -1.332865 47 1 0 7.276215 -0.436420 1.212095 48 1 0 5.201998 0.821356 -2.340112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446259 0.000000 3 F 8.749402 4.676592 0.000000 4 O 4.603194 4.266616 6.291532 0.000000 5 N 5.071061 3.492562 6.085627 2.958896 0.000000 6 N 2.560267 5.325572 8.703588 3.095448 4.803218 7 N 5.961691 4.630769 6.401621 2.828026 1.353238 8 N 7.154707 4.691915 5.976020 4.775397 2.188462 9 N 9.349828 12.805228 15.742164 9.479378 11.038975 10 C 3.851532 2.893287 5.669158 1.405815 2.467430 11 C 2.835540 3.116444 6.370366 2.391566 3.829669 12 C 3.661409 2.935492 6.370873 2.406270 1.449137 13 C 5.012190 2.370434 4.133247 2.419190 2.855183 14 C 3.922264 4.134037 6.402165 2.818221 5.018896 15 C 1.745965 4.153738 7.835825 3.016238 4.308508 16 C 5.231387 1.353048 3.587831 3.733786 3.362908 17 C 6.247531 3.614076 3.610180 2.745299 3.620827 18 C 2.535067 6.243934 9.959481 4.363646 5.646581 19 C 6.538387 2.333588 2.343381 4.863912 4.390939 20 C 7.394972 4.108411 2.353587 4.132990 4.593517 21 C 5.937415 3.555721 5.814164 4.190690 1.341070 22 C 1.716225 6.002625 10.141785 5.113017 5.860052 23 C 7.493162 3.588235 1.340296 4.989200 4.892301 24 C 3.982659 7.617099 11.111819 5.146923 6.593827 25 C 7.096626 5.170890 6.301246 4.036135 2.088695 26 C 4.708260 8.719831 12.419114 6.528662 7.775170 27 C 4.968185 8.013075 11.033597 4.830062 6.594010 28 C 6.082089 9.986491 13.516891 7.442391 8.778472 29 C 6.286813 9.373209 12.249936 6.000489 7.747560 30 C 6.761079 10.280956 13.441329 7.216851 8.767219 31 C 8.192482 11.673281 14.701680 8.444518 10.004319 32 H 2.777001 2.372479 6.073991 3.303614 4.076897 33 H 3.338441 3.901871 7.420357 2.565138 2.075204 34 H 3.336910 2.312708 6.391714 3.351555 2.059513 35 H 4.386441 4.980974 6.952702 2.527039 5.198408 36 H 4.789859 3.949305 5.472975 3.107520 5.152062 37 H 3.830227 4.650593 7.094705 3.845660 5.928533 38 H 5.213133 4.582599 6.355696 0.972386 2.491094 39 H 6.453398 4.491302 4.493919 2.326342 3.858567 40 H 6.945138 2.570810 2.607631 5.835574 5.078158 41 H 8.347630 5.191296 2.596876 4.752237 5.402223 42 H 5.814295 3.127805 5.824887 4.845511 2.128443 43 H 2.453394 6.810697 11.099969 6.152584 6.675041 44 H 8.044179 6.173546 6.755932 4.637675 3.129481 45 H 4.442688 8.712073 12.664280 7.040854 8.069454 46 H 4.894769 7.377752 10.104021 3.874581 5.876815 47 H 6.784169 10.854058 14.514241 8.489860 9.715304 48 H 7.107572 9.835911 12.359869 6.139603 8.008428 6 7 8 9 10 6 N 0.000000 7 N 5.126910 0.000000 8 N 6.973439 2.255308 0.000000 9 N 7.611107 10.680520 12.748225 0.000000 10 C 3.200170 2.981590 4.423345 10.324812 0.000000 11 C 2.490239 4.472448 5.863322 10.042300 1.558598 12 C 3.541229 2.429311 3.603096 10.334449 1.548934 13 C 4.650012 3.362046 4.201303 11.772556 1.536013 14 C 3.032880 5.406387 6.925557 10.122348 2.553259 15 C 1.296655 4.929672 6.483989 8.868020 2.546136 16 C 5.507930 4.198643 4.377118 12.877841 2.574837 17 C 5.473229 3.653209 4.519159 12.161119 2.547704 18 C 1.378991 6.022158 7.793601 6.865180 4.407851 19 C 6.840791 5.094307 4.849035 14.176886 3.864532 20 C 6.812766 4.642328 4.977063 13.517899 3.841983 21 C 6.040679 2.199887 1.322737 12.280480 3.533190 22 C 2.313652 6.499059 7.976472 7.768100 4.789622 23 C 7.379229 5.254904 5.111240 14.443833 4.328869 24 C 2.457149 6.729939 8.657641 5.389702 5.510403 25 C 6.436828 1.322013 1.355126 11.784975 4.084809 26 C 3.735489 7.964112 9.807285 4.831772 6.813832 27 C 2.838221 6.450306 8.552888 4.833433 5.537762 28 C 4.872698 8.807832 10.731175 3.509083 7.905310 29 C 4.220974 7.461147 9.593790 3.510731 6.830969 30 C 5.068043 8.584774 10.634958 2.595290 7.914020 31 C 6.469446 9.714152 11.780053 1.159791 9.235016 32 H 3.327487 4.962617 5.977142 10.938249 2.141368 33 H 2.951494 2.718529 4.199874 9.345413 2.163476 34 H 3.976315 3.304518 3.917397 10.975195 2.197464 35 H 2.803754 5.331233 7.108137 9.337683 2.827468 36 H 4.066469 5.510897 6.830783 11.083758 2.770454 37 H 3.275019 6.411610 7.883273 10.192367 3.500290 38 H 3.764325 1.996867 4.087504 9.636001 1.934685 39 H 5.242368 3.554676 4.842260 11.456467 2.710671 40 H 7.576867 5.913954 5.370768 15.019896 4.726423 41 H 7.552478 5.229897 5.584496 13.925244 4.710796 42 H 6.364395 3.227649 2.151827 12.875864 3.923177 43 H 3.355993 7.346589 8.722823 7.733440 5.805886 44 H 7.160248 2.101065 2.149709 11.985188 4.924145 45 H 4.091056 8.422554 10.118457 5.633871 7.122916 46 H 2.466983 5.636410 7.805983 5.652138 4.732997 47 H 5.836146 9.788900 11.652460 3.490273 8.894225 48 H 4.853326 7.544938 9.732639 3.492903 7.143007 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532108 3.909784 3.078683 0.000000 15 C 1.507282 2.896297 3.869160 2.494557 0.000000 16 C 3.170513 3.086917 1.393642 3.849597 4.491615 17 C 3.561994 3.642068 1.394809 3.622544 4.909169 18 C 3.672100 4.400822 5.887071 4.292274 2.217466 19 C 4.449645 4.387735 2.448793 4.871451 5.830563 20 C 4.739870 4.801615 2.438290 4.685724 6.164763 21 C 4.828290 2.528849 3.454683 6.032453 5.409215 22 C 3.915571 4.543224 6.178596 4.770861 2.436467 23 C 5.074372 5.076026 2.792960 5.197887 6.527209 24 C 4.939034 5.509486 7.016598 5.349864 3.585025 25 C 5.612302 3.474089 4.081511 6.530613 6.170601 26 C 6.159478 6.689261 8.322424 6.587499 4.722759 27 C 5.220302 5.693070 7.001652 5.434529 4.122916 28 C 7.352158 7.800751 9.418737 7.671490 5.972010 29 C 6.581489 6.962019 8.269282 6.702074 5.507729 30 C 7.534780 7.920650 9.396840 7.722615 6.301285 31 C 8.915416 9.243598 10.698162 9.036407 7.718569 32 H 1.093615 2.824087 2.631995 2.150819 2.110656 33 H 2.842606 1.091717 3.462004 4.179838 2.621739 34 H 2.744586 1.089074 2.865163 4.224258 3.062780 35 H 2.166128 4.185475 3.545731 1.090457 2.752213 36 H 2.171153 4.246270 2.708452 1.092590 3.446979 37 H 2.164007 4.705903 4.020405 1.092514 2.726585 38 H 3.223503 2.422065 2.716981 3.776148 3.753201 39 H 3.745540 3.883464 2.129416 3.619046 4.932965 40 H 5.164521 5.067022 3.424223 5.655729 6.474236 41 H 5.619646 5.710776 3.422446 5.384852 7.020069 42 H 4.984815 2.864845 3.749606 6.271001 5.561880 43 H 4.950747 5.414059 7.177969 5.814505 3.496235 44 H 6.468156 4.457167 4.879795 7.254307 7.021544 45 H 6.339665 6.909311 8.604575 6.862882 4.847289 46 H 4.573989 5.045144 6.138862 4.715853 3.720039 47 H 8.288866 8.727487 10.410895 8.628938 6.866782 48 H 7.047619 7.361107 8.504328 7.054851 6.140465 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627309 6.793885 0.000000 19 C 1.383766 2.782775 7.988999 0.000000 20 C 2.755651 1.390561 8.132496 2.424203 0.000000 21 C 3.501209 4.154229 6.828270 4.223179 4.787235 22 C 6.651561 7.277226 1.367456 8.006403 8.546606 23 C 2.365129 2.384412 8.632647 1.386067 1.385038 24 C 7.895894 7.766044 1.475714 9.249702 9.138959 25 C 4.674006 4.182121 7.305884 5.286743 4.844191 26 C 9.119994 9.130678 2.510378 10.485502 10.497997 27 C 8.066279 7.523156 2.483069 9.373301 8.901646 28 C 10.307853 10.118192 3.780684 11.666210 11.498547 29 C 9.384184 8.687957 3.762729 10.673087 10.054938 30 C 10.427975 9.922296 4.269926 11.753249 11.299945 31 C 11.775245 11.141353 5.705401 13.085558 12.508615 32 H 2.753702 3.842850 4.310539 3.980993 4.812568 33 H 4.137416 4.473397 3.607823 5.461301 5.725702 34 H 2.924682 4.164677 4.682040 4.205559 5.163168 35 H 4.575005 3.832674 4.105464 5.597515 4.991587 36 H 3.392029 2.997359 5.355272 4.177811 3.849488 37 H 4.569201 4.624481 4.322840 5.536284 5.579588 38 H 3.998259 2.880380 4.907327 5.047632 4.194125 39 H 3.349863 1.083013 6.583179 3.865743 2.146276 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838671 2.163407 8.899510 3.399195 1.083097 42 H 3.400953 4.638327 7.077399 4.050115 5.152086 43 H 7.568285 8.314304 2.211831 8.912759 9.570700 44 H 5.558697 4.721603 8.034129 6.054327 5.274888 45 H 9.259386 9.532741 2.740652 10.625301 10.872738 46 H 7.287519 6.551028 2.670798 8.552485 7.921262 47 H 11.248266 11.153839 4.655688 12.614232 12.531897 48 H 9.708727 8.758060 4.630041 10.943861 10.092856 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794315 8.840243 0.000000 24 C 7.829247 2.538726 9.780069 0.000000 25 C 2.089989 7.711105 5.337734 8.006624 0.000000 26 C 8.953588 3.033742 11.087596 1.400236 9.207953 27 C 7.896464 3.763312 9.716045 1.400044 7.711871 28 C 9.981735 4.413856 12.185024 2.421472 10.024107 29 C 9.042045 4.946626 10.945749 2.421407 8.664206 30 C 10.022818 5.209759 12.122501 2.794414 9.778708 31 C 11.253600 6.621342 13.393892 4.229912 10.857566 32 H 4.831888 4.222485 4.841598 5.693524 5.970051 33 H 3.241112 3.836209 6.112122 4.600679 3.883508 34 H 2.645700 4.503991 5.151880 5.938399 4.135602 35 H 6.340331 4.877262 5.743034 4.911784 6.511211 36 H 6.021325 5.792505 4.343447 6.409696 6.494487 37 H 6.910472 4.659541 5.958467 5.393203 7.551615 38 H 3.708035 5.652623 5.092801 5.579132 3.189911 39 H 4.607757 7.257099 3.370056 7.384778 4.200464 40 H 4.708934 8.511641 2.161045 9.969464 6.012557 41 H 5.595813 9.416796 2.143682 9.809165 5.324018 42 H 1.080353 6.922687 4.875080 8.198024 3.149382 43 H 7.616001 1.079835 9.810046 2.943342 8.514837 44 H 3.134031 8.550255 5.900628 8.599108 1.080329 45 H 9.170614 2.746970 11.342239 2.161770 9.649757 46 H 7.207715 4.023315 8.800296 2.145806 6.904786 47 H 10.881976 5.078143 13.181363 3.404476 10.986314 48 H 9.309477 5.884893 11.086411 3.404585 8.693359 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.385546 2.788239 0.000000 29 C 2.787868 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721332 2.454063 2.454857 1.435499 32 H 6.805340 6.145136 8.074212 7.523551 8.389467 33 H 5.741867 4.807007 6.813715 6.044022 6.944261 34 H 7.004614 6.341882 8.210347 7.650887 8.496042 35 H 6.206956 4.750949 7.156680 5.931184 7.039589 36 H 7.668274 6.413811 8.735307 7.651680 8.729700 37 H 6.494812 5.649415 7.607935 6.896024 7.784608 38 H 6.938082 5.164358 7.776998 6.238514 7.474551 39 H 8.777705 6.964152 9.657537 8.036366 9.329540 40 H 11.147359 10.200559 12.376780 11.527559 12.552404 41 H 11.190862 9.444771 12.118812 10.519578 11.815064 42 H 9.254210 8.431640 10.364946 9.635219 10.539005 43 H 2.931803 4.299617 4.260694 5.300763 5.285355 44 H 9.803840 8.154065 10.512554 8.987019 10.140349 45 H 1.084404 3.401712 2.132164 3.872103 3.385413 46 H 3.391588 1.083547 3.871721 2.147189 3.394386 47 H 2.147330 3.872225 1.084007 3.406956 2.156695 48 H 3.871944 2.147901 3.406930 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257884 3.317155 0.000000 34 H 9.859933 2.596399 1.778836 0.000000 35 H 8.288819 3.058564 4.272299 4.725601 0.000000 36 H 10.016841 2.494699 4.740893 4.534353 1.776170 37 H 9.103461 2.476304 4.895688 4.856778 1.774557 38 H 8.640489 4.034844 2.565191 3.477637 3.474088 39 H 10.479723 4.295670 4.508387 4.620569 3.509697 40 H 13.911378 4.513893 6.141292 4.680246 6.475799 41 H 12.960275 5.787045 6.573645 6.163891 5.544937 42 H 11.818272 4.754005 3.635531 2.542190 6.738481 43 H 6.625744 5.158461 4.667455 5.278369 5.935421 44 H 11.123751 6.907353 4.773294 5.187204 7.119076 45 H 4.584178 6.831598 6.000145 7.059256 6.641228 46 H 4.599204 5.581970 4.260982 5.806742 3.945576 47 H 2.674587 8.949785 7.729761 9.069302 8.157997 48 H 2.675619 8.054478 6.493997 8.154211 6.175058 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974335 4.811594 0.000000 39 H 3.131710 4.675450 2.403571 0.000000 40 H 4.990418 6.194769 6.024036 4.948079 0.000000 41 H 4.508957 6.276580 4.742850 2.495746 4.297129 42 H 6.247754 7.042070 4.524334 5.262484 4.303790 43 H 6.831710 5.626788 6.640882 8.315181 9.350477 44 H 7.181730 8.308137 3.714361 4.576899 6.810701 45 H 7.950947 6.659776 7.492126 9.290227 11.199489 46 H 5.617955 5.090195 4.205270 5.936304 9.431960 47 H 9.705012 8.495798 8.823723 10.718816 13.287657 48 H 7.919661 7.341719 6.292789 8.001193 11.855559 41 42 43 44 45 41 H 0.000000 42 H 6.050955 0.000000 43 H 10.459965 7.592883 0.000000 44 H 5.556107 4.165022 9.356913 0.000000 45 H 11.634954 9.349097 2.297772 10.327217 0.000000 46 H 8.420688 7.811895 4.764478 7.317420 4.293871 47 H 13.172304 11.218707 4.718795 11.484718 2.456190 48 H 10.454817 9.996454 6.316739 8.892918 4.956148 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833318 0.0628125 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619044355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197604232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2519 2060. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000742 -0.000002684 -0.000001243 2 9 0.000000471 -0.000001874 0.000000202 3 9 -0.000000231 0.000001551 0.000000003 4 8 -0.000000689 0.000001627 0.000000906 5 7 0.000000089 -0.000000198 0.000002562 6 7 -0.000000729 -0.000000314 -0.000001083 7 7 -0.000001024 0.000000260 0.000003357 8 7 0.000000149 -0.000001255 0.000003964 9 7 -0.000000376 0.000001435 -0.000000132 10 6 -0.000000137 0.000000102 -0.000000497 11 6 0.000000210 -0.000000467 -0.000001582 12 6 0.000000216 -0.000001265 0.000001198 13 6 0.000000057 0.000000394 0.000001141 14 6 -0.000000224 0.000001381 -0.000001731 15 6 0.000000232 -0.000001053 -0.000002501 16 6 0.000000566 -0.000000099 -0.000001718 17 6 -0.000000210 0.000001790 0.000000298 18 6 0.000001308 -0.000000953 -0.000000632 19 6 -0.000000681 -0.000000246 -0.000000553 20 6 0.000000074 0.000002195 0.000000235 21 6 -0.000000132 -0.000001405 0.000003615 22 6 -0.000000082 -0.000002500 -0.000002169 23 6 -0.000000250 0.000000755 0.000000819 24 6 -0.000000283 -0.000000654 -0.000001315 25 6 0.000001232 0.000001109 0.000003389 26 6 -0.000000555 -0.000001325 -0.000001593 27 6 -0.000000142 0.000000342 0.000000636 28 6 0.000000530 -0.000000300 -0.000001931 29 6 -0.000000064 0.000001448 -0.000000487 30 6 -0.000000352 0.000000087 0.000000111 31 6 0.000000564 0.000001609 -0.000000381 32 1 -0.000000119 -0.000001154 -0.000001664 33 1 0.000000219 -0.000001105 0.000001149 34 1 0.000000338 -0.000001998 0.000000768 35 1 -0.000000266 0.000001667 -0.000002144 36 1 -0.000000276 0.000001239 -0.000002518 37 1 0.000000064 0.000000414 -0.000003552 38 1 0.000000076 0.000001325 0.000001327 39 1 -0.000000525 0.000002584 0.000000385 40 1 0.000000222 -0.000000929 -0.000000392 41 1 -0.000000381 0.000003195 0.000000587 42 1 0.000000422 -0.000002698 0.000002857 43 1 0.000000349 -0.000003371 -0.000001615 44 1 -0.000000245 0.000001311 0.000005033 45 1 0.000000328 -0.000002252 -0.000001706 46 1 -0.000000380 0.000001291 -0.000000330 47 1 0.000000098 -0.000001246 -0.000001414 48 1 -0.000000206 0.000002231 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005033 RMS 0.000001422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000787 RMS 0.000000216 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 49 DE= 8.50D-11 DEPred=-3.94D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00215 0.00282 0.00368 0.00424 0.00589 Eigenvalues --- 0.00639 0.00973 0.01176 0.01502 0.01572 Eigenvalues --- 0.01708 0.01835 0.01941 0.02037 0.02101 Eigenvalues --- 0.02148 0.02162 0.02177 0.02194 0.02203 Eigenvalues --- 0.02208 0.02212 0.02223 0.02246 0.02254 Eigenvalues --- 0.02277 0.02285 0.02298 0.02328 0.02476 Eigenvalues --- 0.02523 0.02704 0.02843 0.03178 0.03886 Eigenvalues --- 0.04889 0.05129 0.05309 0.05562 0.05622 Eigenvalues --- 0.05689 0.05880 0.06464 0.06600 0.06948 Eigenvalues --- 0.07796 0.08217 0.08352 0.09356 0.12192 Eigenvalues --- 0.14060 0.14390 0.15137 0.15839 0.15934 Eigenvalues --- 0.15998 0.16001 0.16004 0.16006 0.16019 Eigenvalues --- 0.16027 0.16077 0.16116 0.16362 0.16580 Eigenvalues --- 0.17425 0.19156 0.20343 0.21686 0.21984 Eigenvalues --- 0.22596 0.22852 0.23062 0.23936 0.24036 Eigenvalues --- 0.24202 0.24569 0.24715 0.24978 0.25096 Eigenvalues --- 0.25199 0.25649 0.25858 0.26503 0.27061 Eigenvalues --- 0.27773 0.28996 0.29436 0.30250 0.31815 Eigenvalues --- 0.32422 0.32650 0.33431 0.34086 0.34515 Eigenvalues --- 0.34557 0.34694 0.34705 0.34841 0.34988 Eigenvalues --- 0.35423 0.35488 0.35511 0.35597 0.35654 Eigenvalues --- 0.35710 0.35744 0.35969 0.36050 0.36176 Eigenvalues --- 0.36375 0.40119 0.41795 0.41954 0.42441 Eigenvalues --- 0.42585 0.43276 0.44163 0.45722 0.46110 Eigenvalues --- 0.46604 0.46814 0.47259 0.47755 0.47784 Eigenvalues --- 0.47998 0.49047 0.49462 0.49948 0.51900 Eigenvalues --- 0.52606 0.53522 0.54839 0.56135 0.60841 Eigenvalues --- 0.62916 0.65404 1.28001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.53384463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42548 0.57452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.368791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757853 -1.710323 2.595248 2 9 0 -3.549830 -0.978263 1.772320 3 9 0 -6.993185 -0.952018 -1.392035 4 8 0 -0.814886 0.230112 -1.271348 5 7 0 -2.110112 2.017348 0.699242 6 7 0 1.553252 -1.056712 0.251085 7 7 0 -1.842841 2.724436 -0.423185 8 7 0 -3.649924 3.570806 0.627775 9 7 0 8.624555 1.003996 -1.667011 10 6 0 -1.512285 -0.225094 -0.138768 11 6 0 -0.879972 -1.585515 0.283919 12 6 0 -1.358433 0.815105 0.998557 13 6 0 -2.998294 -0.432520 -0.467529 14 6 0 -0.816995 -2.562782 -0.894357 15 6 0 0.486860 -1.414895 0.895930 16 6 0 -3.943198 -0.794330 0.490847 17 6 0 -3.470601 -0.256773 -1.768120 18 6 0 2.655284 -0.987986 1.077172 19 6 0 -5.286948 -0.974767 0.214103 20 6 0 -4.810340 -0.427858 -2.099010 21 6 0 -3.193775 2.528165 1.301912 22 6 0 2.412466 -1.306129 2.384749 23 6 0 -5.696818 -0.783871 -1.096144 24 6 0 3.949635 -0.574728 0.501321 25 6 0 -2.793065 3.643554 -0.419541 26 6 0 5.148113 -0.723130 1.210041 27 6 0 3.983991 -0.018762 -0.783142 28 6 0 6.352230 -0.316823 0.657994 29 6 0 5.183031 0.389013 -1.346151 30 6 0 6.372927 0.242758 -0.624791 31 6 0 7.618206 0.663586 -1.201717 32 1 0 -1.533999 -2.002960 1.054622 33 1 0 -0.303028 1.077069 1.095207 34 1 0 -1.721736 0.427233 1.949161 35 1 0 -0.154811 -2.176423 -1.669815 36 1 0 -1.811690 -2.712799 -1.320773 37 1 0 -0.436244 -3.529553 -0.556764 38 1 0 -1.005270 1.178573 -1.369892 39 1 0 -2.756059 0.014998 -2.535250 40 1 0 -5.984588 -1.252112 0.993846 41 1 0 -5.164905 -0.289036 -3.112968 42 1 0 -3.601833 2.117721 2.214155 43 1 0 3.096818 -1.312771 3.220011 44 1 0 -2.862592 4.390565 -1.196877 45 1 0 5.149720 -1.170928 2.197668 46 1 0 3.056705 0.090712 -1.332895 47 1 0 7.276206 -0.436344 1.212119 48 1 0 5.202002 0.821272 -2.340150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446264 0.000000 3 F 8.749403 4.676593 0.000000 4 O 4.603191 4.266615 6.291532 0.000000 5 N 5.071055 3.492559 6.085637 2.958893 0.000000 6 N 2.560267 5.325576 8.703585 3.095448 4.803220 7 N 5.961681 4.630771 6.401642 2.828024 1.353237 8 N 7.154703 4.691911 5.976032 4.775389 2.188460 9 N 9.349833 12.805233 15.742153 9.479372 11.038981 10 C 3.851530 2.893287 5.669159 1.405815 2.467429 11 C 2.835541 3.116446 6.370362 2.391568 3.829669 12 C 3.661404 2.935490 6.370878 2.406269 1.449137 13 C 5.012189 2.370433 4.133248 2.419189 2.855185 14 C 3.922267 4.134037 6.402153 2.818223 5.018894 15 C 1.745966 4.153743 7.835822 3.016237 4.308509 16 C 5.231389 1.353049 3.587831 3.733784 3.362910 17 C 6.247529 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243939 9.959479 4.363645 5.646580 19 C 6.538389 2.333588 2.343382 4.863912 4.390945 20 C 7.394968 4.108410 2.353587 4.132989 4.593526 21 C 5.937412 3.555713 5.814167 4.190683 1.341070 22 C 1.716224 6.002628 10.141783 5.113012 5.860046 23 C 7.493161 3.588235 1.340296 4.989200 4.892310 24 C 3.982659 7.617103 11.111815 5.146920 6.593827 25 C 7.096617 5.170894 6.301272 4.036131 2.088695 26 C 4.708262 8.719832 12.419111 6.528654 7.775151 27 C 4.968185 8.013083 11.033590 4.830063 6.594035 28 C 6.082092 9.986492 13.516886 7.442383 8.778456 29 C 6.286815 9.373216 12.249927 6.000488 7.747583 30 C 6.761082 10.280961 13.441321 7.216846 8.767222 31 C 8.192486 11.673286 14.701672 8.444513 10.004324 32 H 2.777004 2.372482 6.073988 3.303615 4.076896 33 H 3.338435 3.901871 7.420362 2.565135 2.075203 34 H 3.336905 2.312708 6.391721 3.351554 2.059514 35 H 4.386453 4.980968 6.952675 2.527031 5.198399 36 H 4.789858 3.949301 5.472962 3.107538 5.152069 37 H 3.830229 4.650606 7.094705 3.845658 5.928533 38 H 5.213124 4.582600 6.355708 0.972386 2.491091 39 H 6.453396 4.491303 4.493917 2.326343 3.858574 40 H 6.945140 2.570810 2.607633 5.835573 5.078162 41 H 8.347626 5.191295 2.596876 4.752235 5.402232 42 H 5.814294 3.127785 5.824875 4.845500 2.128442 43 H 2.453392 6.810700 11.099967 6.152579 6.675034 44 H 8.044170 6.173552 6.755966 4.637673 3.129481 45 H 4.442691 8.712073 12.664281 7.040846 8.069420 46 H 4.894768 7.377762 10.104012 3.874589 5.876862 47 H 6.784171 10.854057 14.514236 8.489849 9.715277 48 H 7.107573 9.835919 12.359857 6.139605 8.008465 6 7 8 9 10 6 N 0.000000 7 N 5.126907 0.000000 8 N 6.973439 2.255306 0.000000 9 N 7.611106 10.680515 12.748230 0.000000 10 C 3.200170 2.981592 4.423341 10.324810 0.000000 11 C 2.490239 4.472449 5.863320 10.042297 1.558599 12 C 3.541232 2.429310 3.603095 10.334455 1.548933 13 C 4.650010 3.362055 4.201301 11.772551 1.536012 14 C 3.032879 5.406389 6.925552 10.122339 2.553258 15 C 1.296654 4.929669 6.483988 8.868019 2.546136 16 C 5.507930 4.198651 4.377118 12.877839 2.574836 17 C 5.473224 3.653226 4.519162 12.161108 2.547703 18 C 1.378992 6.022149 7.793599 6.865182 4.407851 19 C 6.840791 5.094322 4.849041 14.176883 3.864532 20 C 6.812760 4.642348 4.977071 13.517885 3.841982 21 C 6.040682 2.199887 1.322737 12.280493 3.533186 22 C 2.313651 6.499045 7.976467 7.768107 4.789619 23 C 7.379226 5.254925 5.111251 14.443824 4.328870 24 C 2.457148 6.729931 8.657640 5.389704 5.510401 25 C 6.436825 1.322013 1.355127 11.784969 4.084810 26 C 3.735492 7.964081 9.807261 4.831774 6.813827 27 C 2.838214 6.450324 8.552914 4.833434 5.537765 28 C 4.872700 8.807803 10.731154 3.509084 7.905305 29 C 4.220969 7.461162 9.593814 3.510732 6.830970 30 C 5.068042 8.584767 10.634960 2.595290 7.914018 31 C 6.469446 9.714146 11.780056 1.159790 9.235014 32 H 3.327487 4.962618 5.977140 10.938248 2.141369 33 H 2.951498 2.718522 4.199872 9.345422 2.163476 34 H 3.976318 3.304518 3.917399 10.975203 2.197464 35 H 2.803763 5.331224 7.108120 9.337683 2.827459 36 H 4.066472 5.510913 6.830786 11.083756 2.770462 37 H 3.275005 6.411610 7.883272 10.192339 3.500291 38 H 3.764320 1.996865 4.087498 9.635989 1.934686 39 H 5.242364 3.554693 4.842261 11.456454 2.710672 40 H 7.576867 5.913965 5.370773 15.019895 4.726423 41 H 7.552470 5.229919 5.584506 13.925226 4.710795 42 H 6.364398 3.227649 2.151829 12.875884 3.923167 43 H 3.355993 7.346574 8.722817 7.733451 5.805882 44 H 7.160245 2.101066 2.149709 11.985175 4.924148 45 H 4.091065 8.422508 10.118415 5.633872 7.122910 46 H 2.466971 5.636455 7.806033 5.652139 4.733006 47 H 5.836150 9.788859 11.652425 3.490275 8.894217 48 H 4.853318 7.544972 9.732682 3.492903 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849592 4.491616 17 C 3.561990 3.642071 1.394810 3.622535 4.909165 18 C 3.672101 4.400823 5.887070 4.292276 2.217468 19 C 4.449644 4.387738 2.448794 4.871443 5.830563 20 C 4.739864 4.801619 2.438290 4.685711 6.164758 21 C 4.828287 2.528849 3.454676 6.032447 5.409216 22 C 3.915571 4.543219 6.178593 4.770863 2.436467 23 C 5.074368 5.076030 2.792961 5.197876 6.527206 24 C 4.939034 5.509488 7.016595 5.349863 3.585025 25 C 5.612303 3.474089 4.081520 6.530613 6.170598 26 C 6.159482 6.689248 8.322419 6.587513 4.722762 27 C 5.220295 5.693090 7.001651 5.434508 4.122911 28 C 7.352161 7.800742 9.418732 7.671500 5.972013 29 C 6.581481 6.962037 8.269279 6.702054 5.507725 30 C 7.534778 7.920654 9.396836 7.722610 6.301285 31 C 8.915414 9.243604 10.698157 9.036401 7.718569 32 H 1.093615 2.824085 2.631994 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179838 2.621740 34 H 2.744587 1.089074 2.865165 4.224257 3.062782 35 H 2.166127 4.185470 3.545714 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446979 37 H 2.164007 4.705903 4.020408 1.092515 2.726577 38 H 3.223504 2.422062 2.716988 3.776151 3.753196 39 H 3.745538 3.883468 2.129417 3.619039 4.932962 40 H 5.164519 5.067024 3.424223 5.655722 6.474236 41 H 5.619640 5.710779 3.422446 5.384837 7.020062 42 H 4.984806 2.864843 3.749589 6.270987 5.561880 43 H 4.950746 5.414053 7.177966 5.814506 3.496235 44 H 6.468159 4.457167 4.879806 7.254310 7.021541 45 H 6.339677 6.909287 8.604572 6.862912 4.847298 46 H 4.573976 5.045181 6.138864 4.715814 3.720029 47 H 8.288871 8.727469 10.410888 8.628956 6.866786 48 H 7.047608 7.361135 8.504326 7.054818 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793881 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132491 2.424202 0.000000 21 C 3.501204 4.154227 6.828274 4.223178 4.787236 22 C 6.651561 7.277221 1.367455 8.006403 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895894 7.766038 1.475713 9.249702 9.138952 25 C 4.674016 4.182137 7.305876 5.286761 4.844214 26 C 9.119992 9.130672 2.510378 10.485501 10.497990 27 C 8.066281 7.523149 2.483067 9.373301 8.901636 28 C 10.307851 10.118184 3.780685 11.666208 11.498538 29 C 9.384184 8.687948 3.762728 10.673086 10.054926 30 C 10.427974 9.922287 4.269927 11.753247 11.299934 31 C 11.775244 11.141343 5.705403 13.085556 12.508603 32 H 2.753701 3.842847 4.310542 3.980991 4.812563 33 H 4.137417 4.473399 3.607823 5.461304 5.725705 34 H 2.924686 4.164681 4.682042 4.205564 5.163172 35 H 4.574989 3.832647 4.105478 5.597496 4.991557 36 H 3.392023 2.997360 5.355276 4.177801 3.849482 37 H 4.569209 4.624478 4.322829 5.536290 5.579584 38 H 3.998264 2.880392 4.907317 5.047641 4.194137 39 H 3.349862 1.083013 6.583176 3.865743 2.146274 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899503 3.399194 1.083096 42 H 3.400935 4.638314 7.077405 4.050099 5.152073 43 H 7.568285 8.314299 2.211831 8.912759 9.570695 44 H 5.558710 4.721625 8.034120 6.054349 5.274918 45 H 9.259385 9.532737 2.740655 10.625303 10.872736 46 H 7.287522 6.551022 2.670796 8.552485 7.921252 47 H 11.248262 11.153830 4.655688 12.614229 12.531888 48 H 9.708728 8.758050 4.630041 10.943859 10.092842 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 4.794317 8.840240 0.000000 24 C 7.829252 2.538727 9.780065 0.000000 25 C 2.089990 7.711093 5.337759 8.006616 0.000000 26 C 8.953572 3.033742 11.087593 1.400236 9.207920 27 C 7.896493 3.763315 9.716040 1.400044 7.711891 28 C 9.981723 4.413859 12.185019 2.421472 10.024076 29 C 9.042073 4.946630 10.945742 2.421408 8.664223 30 C 10.022827 5.209763 12.122495 2.794416 9.778700 31 C 11.253610 6.621348 13.393885 4.229915 10.857559 32 H 4.831884 4.222487 4.841594 5.693524 5.970052 33 H 3.241115 3.836204 6.112126 4.600682 3.883503 34 H 2.645703 4.503988 5.151886 5.938402 4.135604 35 H 6.340316 4.877275 5.743008 4.911795 6.511198 36 H 6.021324 5.792505 4.343436 6.409699 6.494501 37 H 6.910471 4.659535 5.958468 5.393187 7.551616 38 H 3.708029 5.652610 5.092813 5.579120 3.189907 39 H 4.607756 7.257094 3.370056 7.384773 4.200478 40 H 4.708932 8.511642 2.161045 9.969464 6.012573 41 H 5.595814 9.416789 2.143682 9.809156 5.324043 42 H 1.080353 6.922690 4.875067 8.198033 3.149385 43 H 7.616000 1.079835 9.810043 2.943345 8.514824 44 H 3.134033 8.550240 5.900659 8.599096 1.080329 45 H 9.170582 2.746969 11.342239 2.161771 9.649708 46 H 7.207765 4.023318 8.800290 2.145806 6.904833 47 H 10.881951 5.078144 13.181357 3.404476 10.986269 48 H 9.309520 5.884898 11.086402 3.404585 8.693395 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523545 8.389467 33 H 5.741850 4.807034 6.813703 6.044046 6.944267 34 H 7.004603 6.341902 8.210339 7.650905 8.496048 35 H 6.206983 4.750934 7.156703 5.931170 7.039593 36 H 7.668290 6.413798 8.735320 7.651667 8.729701 37 H 6.494818 5.649370 7.607934 6.895980 7.784585 38 H 6.938059 5.164360 7.776976 6.238513 7.474539 39 H 8.777698 6.964144 9.657528 8.036355 9.329530 40 H 11.147359 10.200560 12.376779 11.527558 12.552403 41 H 11.190853 9.444757 12.118801 10.519561 11.815050 42 H 9.254201 8.431671 10.364941 9.635250 10.539020 43 H 2.931803 4.299624 4.260699 5.300773 5.285363 44 H 9.803802 8.154082 10.512517 8.987033 10.140336 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257892 3.317155 0.000000 34 H 9.859940 2.596398 1.778836 0.000000 35 H 8.288821 3.058563 4.272298 4.725598 0.000000 36 H 10.016841 2.494692 4.740899 4.534354 1.776170 37 H 9.103436 2.476312 4.895685 4.856780 1.774556 38 H 8.640477 4.034845 2.565183 3.477635 3.474080 39 H 10.479712 4.295669 4.508390 4.620574 3.509672 40 H 13.911377 4.513891 6.141294 4.680250 6.475782 41 H 12.960258 5.787040 6.573647 6.163896 5.544904 42 H 11.818289 4.753994 3.635535 2.542191 6.738461 43 H 6.625755 5.158462 4.667449 5.278365 5.935435 44 H 11.123737 6.907356 4.773288 5.187206 7.119065 45 H 4.584178 6.831612 6.000114 7.059234 6.641272 46 H 4.599205 5.581959 4.261031 5.806775 3.945535 47 H 2.674588 8.949792 7.729739 9.069286 8.158028 48 H 2.675619 8.054469 6.494033 8.154239 6.175028 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974356 4.811593 0.000000 39 H 3.131719 4.675446 2.403587 0.000000 40 H 4.990405 6.194777 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742863 2.495743 4.297129 42 H 6.247740 7.042063 4.524326 5.262473 4.303772 43 H 6.831709 5.626782 6.640868 8.315177 9.350477 44 H 7.181750 8.308140 3.714360 4.576918 6.810722 45 H 7.950976 6.659804 7.492099 9.290224 11.199491 46 H 5.617926 5.090127 4.205289 5.936296 9.431961 47 H 9.705032 8.495809 8.823694 10.718807 13.287655 48 H 7.919638 7.341659 6.292797 8.001180 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050943 0.000000 43 H 10.459958 7.592887 0.000000 44 H 5.556142 4.165025 9.356896 0.000000 45 H 11.634950 9.349072 2.297763 10.327163 0.000000 46 H 8.420673 7.811943 4.764486 7.317466 4.293870 47 H 13.172293 11.218691 4.718796 11.484665 2.456188 48 H 10.454797 9.996498 6.316750 8.892953 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628125 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619595128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198155013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000270 -0.000002685 -0.000001983 2 9 0.000000188 -0.000001793 -0.000000508 3 9 -0.000000267 0.000001447 0.000000088 4 8 -0.000000129 0.000001146 0.000000409 5 7 0.000000078 -0.000000695 0.000002586 6 7 -0.000000088 -0.000000368 -0.000001150 7 7 -0.000000038 0.000000436 0.000003202 8 7 0.000000140 -0.000000715 0.000004262 9 7 -0.000000152 0.000001680 -0.000000101 10 6 -0.000000061 0.000000058 0.000000192 11 6 0.000000136 -0.000000253 -0.000001270 12 6 0.000000206 -0.000001034 0.000001061 13 6 -0.000000083 0.000000515 -0.000000181 14 6 -0.000000123 0.000000820 -0.000002420 15 6 0.000000096 -0.000000934 -0.000001344 16 6 0.000000111 -0.000000500 0.000000071 17 6 -0.000000221 0.000001815 0.000000374 18 6 0.000000117 -0.000001075 -0.000001330 19 6 0.000000040 -0.000000200 -0.000000103 20 6 -0.000000310 0.000002136 0.000000356 21 6 0.000000235 -0.000001387 0.000002990 22 6 0.000000348 -0.000002547 -0.000001469 23 6 -0.000000061 0.000001182 -0.000000049 24 6 0.000000073 -0.000000540 -0.000001047 25 6 -0.000000110 0.000000480 0.000004180 26 6 0.000000345 -0.000001351 -0.000001334 27 6 -0.000000039 0.000000886 -0.000000641 28 6 0.000000070 -0.000000724 -0.000001319 29 6 0.000000016 0.000001344 -0.000000036 30 6 0.000000035 0.000000660 -0.000000680 31 6 -0.000000581 0.000000960 -0.000000096 32 1 0.000000178 -0.000001056 -0.000001752 33 1 0.000000170 -0.000001182 0.000001247 34 1 0.000000260 -0.000002003 0.000000726 35 1 -0.000000239 0.000001674 -0.000002117 36 1 -0.000000188 0.000001335 -0.000002427 37 1 -0.000000111 0.000000547 -0.000003463 38 1 -0.000000243 0.000001499 0.000001417 39 1 -0.000000319 0.000002573 0.000000517 40 1 0.000000121 -0.000000992 -0.000000331 41 1 -0.000000435 0.000003187 0.000000529 42 1 0.000000346 -0.000002197 0.000002753 43 1 0.000000495 -0.000003338 -0.000001634 44 1 -0.000000140 0.000001231 0.000004966 45 1 0.000000296 -0.000002398 -0.000001837 46 1 -0.000000213 0.000001375 -0.000000201 47 1 0.000000144 -0.000001405 -0.000001389 48 1 -0.000000361 0.000002389 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000113 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 50 DE= -6.82D-11 DEPred=-6.37D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00297 0.00391 0.00516 0.00646 Eigenvalues --- 0.00932 0.00986 0.01357 0.01514 0.01610 Eigenvalues --- 0.01752 0.01845 0.01977 0.02040 0.02101 Eigenvalues --- 0.02150 0.02171 0.02185 0.02198 0.02203 Eigenvalues --- 0.02209 0.02215 0.02220 0.02247 0.02265 Eigenvalues --- 0.02277 0.02286 0.02313 0.02438 0.02483 Eigenvalues --- 0.02511 0.02751 0.02885 0.03864 0.03893 Eigenvalues --- 0.04921 0.05327 0.05448 0.05623 0.05697 Eigenvalues --- 0.05825 0.06373 0.06604 0.06728 0.06970 Eigenvalues --- 0.08103 0.08338 0.08790 0.09320 0.12303 Eigenvalues --- 0.14710 0.15277 0.15627 0.15940 0.15986 Eigenvalues --- 0.15999 0.16005 0.16007 0.16017 0.16029 Eigenvalues --- 0.16056 0.16096 0.16143 0.16405 0.17243 Eigenvalues --- 0.17532 0.19452 0.21036 0.22005 0.22130 Eigenvalues --- 0.22840 0.23166 0.23235 0.24060 0.24107 Eigenvalues --- 0.24251 0.24587 0.24853 0.24973 0.25178 Eigenvalues --- 0.25559 0.25844 0.25923 0.26641 0.27130 Eigenvalues --- 0.28343 0.29489 0.29770 0.31621 0.31815 Eigenvalues --- 0.32523 0.33617 0.33743 0.34507 0.34532 Eigenvalues --- 0.34613 0.34707 0.34838 0.35219 0.35355 Eigenvalues --- 0.35489 0.35524 0.35577 0.35655 0.35714 Eigenvalues --- 0.35800 0.35948 0.36093 0.36326 0.36432 Eigenvalues --- 0.38116 0.40816 0.41674 0.42611 0.42745 Eigenvalues --- 0.43408 0.44155 0.44639 0.45953 0.46669 Eigenvalues --- 0.46693 0.47107 0.47640 0.47788 0.48004 Eigenvalues --- 0.49104 0.49268 0.49958 0.51849 0.52542 Eigenvalues --- 0.53727 0.54439 0.55657 0.57455 0.62924 Eigenvalues --- 0.64765 0.68653 1.29749 Eigenvalue 1 is 5.88D-06 Eigenvector: D14 D15 D13 D19 D18 1 -0.42420 -0.41809 -0.40817 0.24737 0.22620 D8 D11 D12 D10 D92 1 -0.18761 -0.15835 -0.15224 -0.14231 -0.11650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.09031030D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60650 0.39350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 0.00000 2.11143 A59 2.25046 0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 -0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A75 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 -0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 -0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A84 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 -0.00000 0.00001 0.00000 -2.83763 D6 -0.75215 0.00000 -0.00000 0.00001 0.00000 -0.75215 D7 1.36227 -0.00000 -0.00000 0.00001 0.00000 1.36227 D8 3.03668 -0.00000 -0.00000 0.00000 0.00000 3.03668 D9 0.01063 -0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03000 0.00000 0.00000 -0.00001 -0.00001 -1.03000 D11 1.05496 -0.00000 0.00000 -0.00001 -0.00000 1.05496 D12 3.11940 0.00000 0.00000 -0.00001 -0.00001 3.11939 D13 1.96930 -0.00000 0.00000 -0.00001 -0.00000 1.96929 D14 -2.22893 -0.00000 0.00000 -0.00001 -0.00000 -2.22893 D15 -0.16449 0.00000 0.00000 -0.00001 -0.00000 -0.16450 D16 -0.01686 0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02802 0.00000 0.00000 -0.00000 -0.00000 -3.02802 D19 0.11923 0.00000 0.00000 -0.00000 -0.00000 0.11923 D20 -0.00610 0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 -0.00000 0.00000 -0.00127 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 -0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00000 0.00000 -0.91327 D31 1.25626 -0.00000 0.00000 -0.00000 0.00000 1.25626 D32 -2.98095 0.00000 0.00000 0.00000 0.00000 -2.98095 D33 -2.98383 0.00000 0.00000 -0.00000 0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 -0.00000 0.00000 -0.81430 D35 1.23168 0.00000 0.00000 -0.00000 0.00000 1.23168 D36 1.18260 0.00000 0.00000 -0.00000 0.00000 1.18260 D37 -2.93106 -0.00000 0.00000 -0.00000 0.00000 -2.93106 D38 -0.88508 0.00000 0.00000 -0.00000 0.00000 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 -0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 -0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96962 0.00000 -0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 0.00000 -0.00000 0.00000 -0.00000 -3.06491 D49 0.07176 0.00000 -0.00000 0.00000 0.00000 0.07176 D50 1.15600 0.00000 -0.00000 0.00000 0.00000 1.15600 D51 -1.99051 0.00000 -0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 -0.00000 -0.00000 0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 -0.00000 0.00000 0.00000 2.17411 D54 1.11830 0.00000 0.00001 -0.00001 -0.00000 1.11830 D55 -0.98359 0.00000 0.00001 -0.00001 -0.00000 -0.98360 D56 -3.07230 0.00000 0.00001 -0.00001 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00001 -0.00001 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00001 -0.00001 -0.00000 3.11083 D59 1.02213 -0.00000 0.00001 -0.00001 -0.00000 1.02212 D60 -3.12345 0.00000 0.00001 -0.00001 -0.00000 -3.12345 D61 1.05785 0.00000 0.00001 -0.00001 -0.00000 1.05784 D62 -1.03086 0.00000 0.00001 -0.00001 -0.00000 -1.03086 D63 1.93023 0.00000 0.00000 0.00001 0.00001 1.93025 D64 -1.21959 0.00000 0.00000 0.00001 0.00001 -1.21957 D65 -2.17298 0.00000 0.00000 0.00001 0.00001 -2.17297 D66 0.96038 0.00000 0.00000 0.00001 0.00001 0.96040 D67 -0.10468 0.00000 0.00000 0.00001 0.00001 -0.10466 D68 3.02869 0.00000 0.00000 0.00001 0.00001 3.02870 D69 -0.00295 0.00000 -0.00000 0.00000 0.00000 -0.00295 D70 3.13222 -0.00000 -0.00000 0.00000 0.00000 3.13222 D71 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01503 0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D78 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92869 0.00000 0.00002 0.00001 0.00003 -2.92866 D90 0.21462 0.00000 0.00001 0.00001 0.00003 0.21464 D91 0.22800 0.00000 0.00002 0.00001 0.00003 0.22803 D92 -2.91188 0.00000 0.00002 0.00001 0.00003 -2.91185 D93 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.180915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710341 2.595250 2 9 0 -3.549832 -0.978251 1.772326 3 9 0 -6.993186 -0.952018 -1.392030 4 8 0 -0.814886 0.230098 -1.271353 5 7 0 -2.110101 2.017350 0.699230 6 7 0 1.553248 -1.056713 0.251089 7 7 0 -1.842823 2.724435 -0.423197 8 7 0 -3.649905 3.570815 0.627754 9 7 0 8.624542 1.004022 -1.667007 10 6 0 -1.512284 -0.225100 -0.138769 11 6 0 -0.879975 -1.585520 0.283925 12 6 0 -1.358427 0.815105 0.998551 13 6 0 -2.998294 -0.432523 -0.467528 14 6 0 -0.817001 -2.562793 -0.894346 15 6 0 0.486858 -1.414901 0.895934 16 6 0 -3.943199 -0.794324 0.490851 17 6 0 -3.470601 -0.256783 -1.768119 18 6 0 2.655282 -0.987992 1.077174 19 6 0 -5.286950 -0.974760 0.214108 20 6 0 -4.810340 -0.427867 -2.099008 21 6 0 -3.193764 2.528172 1.301894 22 6 0 2.412467 -1.306143 2.384750 23 6 0 -5.696819 -0.783872 -1.096139 24 6 0 3.949630 -0.574726 0.501323 25 6 0 -2.793043 3.643557 -0.419559 26 6 0 5.148114 -0.723160 1.210028 27 6 0 3.983979 -0.018722 -0.783123 28 6 0 6.352229 -0.316846 0.657981 29 6 0 5.183016 0.389060 -1.346131 30 6 0 6.372918 0.242773 -0.624787 31 6 0 7.618195 0.663608 -1.201713 32 1 0 -1.534002 -2.002959 1.054631 33 1 0 -0.303021 1.077064 1.095201 34 1 0 -1.721733 0.427238 1.949157 35 1 0 -0.154818 -2.176439 -1.669807 36 1 0 -1.811697 -2.712813 -1.320759 37 1 0 -0.436249 -3.529563 -0.556748 38 1 0 -1.005265 1.178559 -1.369900 39 1 0 -2.756058 0.014981 -2.535251 40 1 0 -5.984590 -1.252100 0.993853 41 1 0 -5.164905 -0.289050 -3.112967 42 1 0 -3.601827 2.117732 2.214136 43 1 0 3.096821 -1.312787 3.220010 44 1 0 -2.862564 4.390568 -1.196896 45 1 0 5.149726 -1.170989 2.197640 46 1 0 3.056688 0.090776 -1.332864 47 1 0 7.276209 -0.436392 1.212093 48 1 0 5.201981 0.821349 -2.340118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446271 0.000000 3 F 8.749406 4.676593 0.000000 4 O 4.603198 4.266616 6.291530 0.000000 5 N 5.071069 3.492561 6.085642 2.958893 0.000000 6 N 2.560268 5.325574 8.703582 3.095443 4.803209 7 N 5.961694 4.630776 6.401655 2.828028 1.353237 8 N 7.154719 4.691914 5.976041 4.775388 2.188461 9 N 9.349832 12.805225 15.742145 9.479362 11.038952 10 C 3.851537 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370361 2.391567 3.829669 12 C 3.661417 2.935490 6.370880 2.406270 1.449137 13 C 5.012194 2.370434 4.133248 2.419188 2.855187 14 C 3.922260 4.134039 6.402152 2.818223 5.018895 15 C 1.745967 4.153744 7.835822 3.016238 4.308507 16 C 5.231395 1.353050 3.587831 3.733784 3.362913 17 C 6.247532 3.614076 3.610181 2.745296 3.620836 18 C 2.535068 6.243938 9.959478 4.363644 5.646574 19 C 6.538393 2.333588 2.343382 4.863911 4.390949 20 C 7.394971 4.108410 2.353587 4.132987 4.593530 21 C 5.937429 3.555713 5.814169 4.190681 1.341070 22 C 1.716224 6.002631 10.141784 5.113016 5.860051 23 C 7.493165 3.588235 1.340296 4.989198 4.892314 24 C 3.982659 7.617099 11.111812 5.146915 6.593813 25 C 7.096632 5.170899 6.301286 4.036132 2.088696 26 C 4.708263 8.719834 12.419108 6.528654 7.775152 27 C 4.968184 8.013071 11.033583 4.830050 6.593995 28 C 6.082093 9.986492 13.516882 7.442380 8.778451 29 C 6.286813 9.373203 12.249918 6.000475 7.747541 30 C 6.761082 10.280954 13.441314 7.216837 8.767198 31 C 8.192486 11.673278 14.701664 8.444504 10.004296 32 H 2.777003 2.372484 6.073987 3.303615 4.076896 33 H 3.338448 3.901871 7.420363 2.565138 2.075203 34 H 3.336921 2.312707 6.391721 3.351554 2.059515 35 H 4.386449 4.980969 6.952672 2.527029 5.198397 36 H 4.789851 3.949303 5.472962 3.107539 5.152072 37 H 3.830215 4.650611 7.094707 3.845657 5.928534 38 H 5.213133 4.582601 6.355710 0.972386 2.491091 39 H 6.453399 4.491303 4.493917 2.326341 3.858576 40 H 6.945144 2.570809 2.607634 5.835572 5.078166 41 H 8.347628 5.191295 2.596875 4.752233 5.402236 42 H 5.814312 3.127780 5.824870 4.845497 2.128442 43 H 2.453392 6.810704 11.099969 6.152584 6.675041 44 H 8.044184 6.173558 6.755985 4.637676 3.129482 45 H 4.442693 8.712081 12.664281 7.040849 8.069438 46 H 4.894766 7.377745 10.104003 3.874568 5.876802 47 H 6.784173 10.854060 14.514233 8.489849 9.715281 48 H 7.107571 9.835902 12.359846 6.139587 8.008408 6 7 8 9 10 6 N 0.000000 7 N 5.126894 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611105 10.680478 12.748192 0.000000 10 C 3.200165 2.981595 4.423341 10.324800 0.000000 11 C 2.490239 4.472451 5.863320 10.042296 1.558599 12 C 3.541222 2.429311 3.603096 10.334436 1.548933 13 C 4.650007 3.362063 4.201304 11.772542 1.536012 14 C 3.032883 5.406392 6.925553 10.122347 2.553258 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507927 4.198658 4.377123 12.877830 2.574837 17 C 5.473220 3.653237 4.519166 12.161099 2.547703 18 C 1.378992 6.022140 7.793592 6.865181 4.407849 19 C 6.840789 5.094332 4.849048 14.176875 3.864533 20 C 6.812757 4.642360 4.977077 13.517876 3.841982 21 C 6.040672 2.199887 1.322737 12.280463 3.533184 22 C 2.313651 6.499047 7.976472 7.768106 4.789621 23 C 7.379223 5.254936 5.111258 14.443816 4.328870 24 C 2.457148 6.729912 8.657623 5.389704 5.510396 25 C 6.436813 1.322013 1.355127 11.784928 4.084813 26 C 3.735490 7.964078 9.807263 4.831774 6.813826 27 C 2.838216 6.450277 8.552867 4.833434 5.537751 28 C 4.872698 8.807793 10.731147 3.509084 7.905302 29 C 4.220970 7.461112 9.593763 3.510732 6.830956 30 C 5.068041 8.584736 10.634929 2.595290 7.914009 31 C 6.469445 9.714111 11.780021 1.159790 9.235004 32 H 3.327488 4.962620 5.977141 10.938248 2.141368 33 H 2.951485 2.718520 4.199873 9.345400 2.163476 34 H 3.976311 3.304518 3.917400 10.975186 2.197464 35 H 2.803768 5.331225 7.108119 9.337692 2.827458 36 H 4.066476 5.510921 6.830790 11.083764 2.770463 37 H 3.275010 6.411613 7.883274 10.192350 3.500291 38 H 3.764311 1.996868 4.087497 9.635970 1.934686 39 H 5.242360 3.554703 4.842264 11.456444 2.710671 40 H 7.576864 5.913974 5.370780 15.019886 4.726423 41 H 7.552467 5.229932 5.584512 13.925217 4.710794 42 H 6.364390 3.227649 2.151830 12.875858 3.923164 43 H 3.355993 7.346578 8.722824 7.733450 5.805886 44 H 7.160232 2.101066 2.149709 11.985128 4.924152 45 H 4.091061 8.422521 10.118437 5.633872 7.122914 46 H 2.466975 5.636387 7.805965 5.652139 4.732985 47 H 5.836147 9.788858 11.652430 3.490274 8.894216 48 H 4.853320 7.544904 9.732611 3.492903 7.142993 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078679 0.000000 15 C 1.507282 2.896297 3.869158 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849593 4.491616 17 C 3.561989 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400818 5.887068 4.292277 2.217467 19 C 4.449644 4.387739 2.448794 4.871444 5.830563 20 C 4.739863 4.801620 2.438290 4.685710 6.164757 21 C 4.828286 2.528849 3.454675 6.032446 5.409216 22 C 3.915570 4.543224 6.178595 4.770860 2.436467 23 C 5.074367 5.076032 2.792961 5.197875 6.527206 24 C 4.939033 5.509477 7.016591 5.349866 3.585024 25 C 5.612306 3.474090 4.081527 6.530617 6.170598 26 C 6.159480 6.689250 8.322418 6.587506 4.722761 27 C 5.220296 5.693060 7.001640 5.434526 4.122911 28 C 7.352158 7.800739 9.418728 7.671497 5.972012 29 C 6.581483 6.962006 8.269268 6.702071 5.507725 30 C 7.534778 7.920637 9.396828 7.722616 6.301284 31 C 8.915413 9.243585 10.698148 9.036408 7.718568 32 H 1.093615 2.824084 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744586 1.089074 2.865164 4.224256 3.062782 35 H 2.166127 4.185468 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422062 2.716989 3.776151 3.753195 39 H 3.745537 3.883468 2.129417 3.619038 4.932961 40 H 5.164519 5.067024 3.424223 5.655722 6.474236 41 H 5.619638 5.710780 3.422446 5.384836 7.020061 42 H 4.984804 2.864843 3.749583 6.270984 5.561879 43 H 4.950746 5.414059 7.177968 5.814503 3.496235 44 H 6.468162 4.457168 4.879816 7.254316 7.021541 45 H 6.339672 6.909301 8.604574 6.862895 4.847295 46 H 4.573980 5.045135 6.138848 4.715844 3.720030 47 H 8.288868 8.727473 10.410887 8.628946 6.866784 48 H 7.047610 7.361094 8.504311 7.054843 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793879 0.000000 19 C 1.383767 2.782776 7.988999 0.000000 20 C 2.755648 1.390561 8.132489 2.424202 0.000000 21 C 3.501204 4.154226 6.828269 4.223179 4.787236 22 C 6.651563 7.277222 1.367455 8.006405 8.546601 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766034 1.475713 9.249699 9.138948 25 C 4.674024 4.182147 7.305868 5.286772 4.844227 26 C 9.119992 9.130669 2.510378 10.485501 10.497987 27 C 8.066270 7.523140 2.483067 9.373291 8.901629 28 C 10.307849 10.118180 3.780685 11.666206 11.498533 29 C 9.384173 8.687938 3.762728 10.673075 10.054917 30 C 10.427967 9.922279 4.269927 11.753240 11.299927 31 C 11.775235 11.141334 5.705402 13.085548 12.508594 32 H 2.753701 3.842845 4.310542 3.980991 4.812561 33 H 4.137418 4.473400 3.607817 5.461305 5.725706 34 H 2.924685 4.164681 4.682039 4.205564 5.163172 35 H 4.574988 3.832644 4.105481 5.597495 4.991553 36 H 3.392025 2.997361 5.355277 4.177802 3.849482 37 H 4.569212 4.624478 4.322829 5.536293 5.579584 38 H 3.998265 2.880393 4.907313 5.047642 4.194138 39 H 3.349861 1.083013 6.583173 3.865744 2.146274 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400929 4.638308 7.077402 4.050093 5.152067 43 H 7.568288 8.314301 2.211831 8.912761 9.570696 44 H 5.558720 4.721639 8.034110 6.054364 5.274936 45 H 9.259389 9.532736 2.740654 10.625305 10.872734 46 H 7.287506 6.551010 2.670796 8.552472 7.921243 47 H 11.248263 11.153826 4.655688 12.614229 12.531884 48 H 9.708712 8.758037 4.630040 10.943845 10.092831 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794318 8.840242 0.000000 24 C 7.829238 2.538727 9.780061 0.000000 25 C 2.089991 7.711097 5.337772 8.006596 0.000000 26 C 8.953577 3.033745 11.087591 1.400235 9.207918 27 C 7.896452 3.763312 9.716032 1.400044 7.711841 28 C 9.981721 4.413861 12.185016 2.421472 10.024066 29 C 9.042029 4.946628 10.945733 2.421408 8.664168 30 C 10.022802 5.209763 12.122488 2.794415 9.778665 31 C 11.253582 6.621347 13.393877 4.229914 10.857520 32 H 4.831883 4.222486 4.841593 5.693524 5.970055 33 H 3.241116 3.836208 6.112128 4.600668 3.883502 34 H 2.645704 4.503994 5.151886 5.938393 4.135605 35 H 6.340313 4.877274 5.743005 4.911800 6.511199 36 H 6.021325 5.792502 4.343436 6.409702 6.494509 37 H 6.910471 4.659527 5.958469 5.393191 7.551620 38 H 3.708028 5.652613 5.092814 5.579110 3.189908 39 H 4.607754 7.257095 3.370056 7.384768 4.200486 40 H 4.708933 8.511644 2.161045 9.969460 6.012583 41 H 5.595814 9.416790 2.143682 9.809151 5.324057 42 H 1.080353 6.922699 4.875061 8.198022 3.149385 43 H 7.616009 1.079835 9.810045 2.943345 8.514829 44 H 3.134033 8.550242 5.900676 8.599074 1.080329 45 H 9.170605 2.746974 11.342239 2.161771 9.649724 46 H 7.207705 4.023314 8.800280 2.145806 6.904762 47 H 10.881959 5.078147 13.181355 3.404476 10.986269 48 H 9.309459 5.884895 11.086390 3.404585 8.693320 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523547 8.389467 33 H 5.741853 4.806996 6.813700 6.044010 6.944247 34 H 7.004608 6.341875 8.210339 7.650878 8.496034 35 H 6.206977 4.750956 7.156700 5.931191 7.039602 36 H 7.668284 6.413816 8.735317 7.651684 8.729707 37 H 6.494806 5.649395 7.607927 6.896004 7.784594 38 H 6.938057 5.164334 7.776970 6.238485 7.474522 39 H 8.777694 6.964136 9.657523 8.036345 9.329522 40 H 11.147359 10.200550 12.376777 11.527548 12.552396 41 H 11.190849 9.444751 12.118796 10.519554 11.815043 42 H 9.254209 8.431634 10.364942 9.635211 10.538999 43 H 2.931808 4.299620 4.260702 5.300769 5.285362 44 H 9.803798 8.154029 10.512503 8.986973 10.140298 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257871 3.317153 0.000000 34 H 9.859924 2.596397 1.778836 0.000000 35 H 8.288830 3.058564 4.272296 4.725596 0.000000 36 H 10.016848 2.494692 4.740900 4.534354 1.776170 37 H 9.103446 2.476314 4.895682 4.856780 1.774556 38 H 8.640458 4.034845 2.565184 3.477635 3.474078 39 H 10.479703 4.295667 4.508391 4.620573 3.509667 40 H 13.911369 4.513891 6.141294 4.680249 6.475780 41 H 12.960251 5.787038 6.573648 6.163895 5.544900 42 H 11.818266 4.753992 3.635537 2.542191 6.738456 43 H 6.625753 5.158461 4.667455 5.278372 5.935433 44 H 11.123693 6.907360 4.773287 5.187208 7.119066 45 H 4.584178 6.831608 6.000131 7.059251 6.641255 46 H 4.599205 5.581961 4.260975 5.806735 3.945575 47 H 2.674587 8.949790 7.729744 9.069293 8.158019 48 H 2.675619 8.054471 6.493986 8.154202 6.175058 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811592 0.000000 39 H 3.131720 4.675445 2.403588 0.000000 40 H 4.990406 6.194780 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742865 2.495743 4.297129 42 H 6.247737 7.042061 4.524323 5.262467 4.303767 43 H 6.831706 5.626774 6.640873 8.315178 9.350480 44 H 7.181760 8.308145 3.714362 4.576931 6.810736 45 H 7.950960 6.659778 7.492105 9.290221 11.199495 46 H 5.617955 5.090169 4.205247 5.936286 9.431947 47 H 9.705023 8.495794 8.823694 10.718802 13.287656 48 H 7.919663 7.341695 6.292760 8.001168 11.855544 41 42 43 44 45 41 H 0.000000 42 H 6.050937 0.000000 43 H 10.459959 7.592900 0.000000 44 H 5.556161 4.165025 9.356900 0.000000 45 H 11.634947 9.349099 2.297775 10.327177 0.000000 46 H 8.420666 7.811888 4.764480 7.317393 4.293870 47 H 13.172288 11.218704 4.718801 11.484663 2.456189 48 H 10.454789 9.996443 6.316745 8.892871 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620906852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199466765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3669 241. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2778 2499. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000306 -0.000002498 -0.000001878 2 9 0.000000256 -0.000001796 -0.000000461 3 9 -0.000000235 0.000001464 0.000000105 4 8 -0.000000030 0.000001447 0.000000478 5 7 0.000000032 -0.000000519 0.000002394 6 7 0.000000166 -0.000000238 -0.000001187 7 7 0.000000275 0.000000341 0.000002789 8 7 -0.000000133 -0.000000878 0.000004251 9 7 -0.000000249 0.000001644 -0.000000078 10 6 -0.000000142 0.000000096 0.000000086 11 6 -0.000000002 -0.000000273 -0.000001404 12 6 0.000000146 -0.000001029 0.000000947 13 6 -0.000000146 0.000000517 -0.000000086 14 6 -0.000000137 0.000000795 -0.000002526 15 6 0.000000014 -0.000001155 -0.000001197 16 6 -0.000000025 -0.000000514 -0.000000137 17 6 -0.000000123 0.000001855 0.000000499 18 6 0.000000012 -0.000000978 -0.000001282 19 6 0.000000166 -0.000000164 -0.000000070 20 6 -0.000000425 0.000002104 0.000000330 21 6 0.000000117 -0.000001199 0.000003106 22 6 0.000000452 -0.000002649 -0.000001544 23 6 -0.000000103 0.000001128 -0.000000026 24 6 0.000000132 -0.000000591 -0.000001010 25 6 0.000000118 0.000000253 0.000004675 26 6 0.000000213 -0.000001253 -0.000001359 27 6 -0.000000150 0.000000749 -0.000000564 28 6 0.000000008 -0.000000775 -0.000000993 29 6 -0.000000158 0.000001278 -0.000000201 30 6 -0.000000068 0.000000631 -0.000000619 31 6 -0.000000116 0.000001107 -0.000000290 32 1 0.000000211 -0.000001123 -0.000001714 33 1 0.000000173 -0.000001158 0.000001230 34 1 0.000000260 -0.000001982 0.000000757 35 1 -0.000000270 0.000001665 -0.000002063 36 1 -0.000000177 0.000001343 -0.000002418 37 1 -0.000000117 0.000000544 -0.000003436 38 1 -0.000000189 0.000001402 0.000001443 39 1 -0.000000355 0.000002572 0.000000509 40 1 0.000000108 -0.000000998 -0.000000365 41 1 -0.000000440 0.000003190 0.000000495 42 1 0.000000292 -0.000002184 0.000002772 43 1 0.000000450 -0.000003367 -0.000001722 44 1 -0.000000107 0.000001171 0.000004988 45 1 0.000000284 -0.000002293 -0.000001802 46 1 -0.000000150 0.000001293 -0.000000236 47 1 0.000000176 -0.000001288 -0.000001352 48 1 -0.000000318 0.000002319 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000073 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 51 DE= 8.19D-12 DEPred=-2.18D-11 R=-3.75D-01 Trust test=-3.75D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00252 0.00306 0.00388 0.00461 Eigenvalues --- 0.00634 0.00890 0.00981 0.01330 0.01518 Eigenvalues --- 0.01599 0.01818 0.01935 0.02037 0.02101 Eigenvalues --- 0.02149 0.02164 0.02173 0.02193 0.02197 Eigenvalues --- 0.02206 0.02212 0.02215 0.02244 0.02259 Eigenvalues --- 0.02277 0.02286 0.02306 0.02360 0.02433 Eigenvalues --- 0.02504 0.02672 0.02758 0.03354 0.03908 Eigenvalues --- 0.04919 0.05162 0.05338 0.05602 0.05622 Eigenvalues --- 0.05679 0.05852 0.06511 0.06625 0.06705 Eigenvalues --- 0.07966 0.08267 0.08316 0.09316 0.12223 Eigenvalues --- 0.13991 0.15050 0.15149 0.15694 0.15957 Eigenvalues --- 0.15997 0.16002 0.16006 0.16008 0.16020 Eigenvalues --- 0.16032 0.16081 0.16110 0.16329 0.16844 Eigenvalues --- 0.17451 0.18551 0.19401 0.21789 0.21976 Eigenvalues --- 0.22685 0.22883 0.23091 0.23939 0.24064 Eigenvalues --- 0.24202 0.24560 0.24686 0.24964 0.25072 Eigenvalues --- 0.25173 0.25717 0.25851 0.26516 0.26981 Eigenvalues --- 0.27929 0.29160 0.29473 0.31458 0.31863 Eigenvalues --- 0.32346 0.33251 0.33433 0.34309 0.34514 Eigenvalues --- 0.34538 0.34708 0.34821 0.34915 0.35036 Eigenvalues --- 0.35463 0.35487 0.35527 0.35613 0.35662 Eigenvalues --- 0.35738 0.35770 0.36054 0.36096 0.36337 Eigenvalues --- 0.36377 0.40324 0.41701 0.42142 0.42572 Eigenvalues --- 0.42929 0.43309 0.44153 0.45731 0.46507 Eigenvalues --- 0.46603 0.46857 0.47384 0.47783 0.47803 Eigenvalues --- 0.47970 0.49226 0.49615 0.49896 0.52226 Eigenvalues --- 0.52582 0.53672 0.54855 0.56067 0.61444 Eigenvalues --- 0.63499 0.65222 1.28496 Eigenvalue 1 is 3.49D-05 Eigenvector: D92 D19 D66 D64 D91 1 0.26691 0.25359 0.25093 0.24804 0.24406 D7 D68 D6 D5 D65 1 0.23748 0.23690 0.22992 0.22110 0.21373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.78318086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74387 0.25613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 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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 0.000012 0.000004 NO Predicted change in Energy=-1.491294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710331 2.595254 2 9 0 -3.549836 -0.978253 1.772322 3 9 0 -6.993181 -0.952010 -1.392043 4 8 0 -0.814881 0.230106 -1.271343 5 7 0 -2.110108 2.017348 0.699241 6 7 0 1.553250 -1.056713 0.251090 7 7 0 -1.842825 2.724440 -0.423182 8 7 0 -3.649927 3.570798 0.627755 9 7 0 8.624543 1.004009 -1.667020 10 6 0 -1.512283 -0.225097 -0.138763 11 6 0 -0.879973 -1.585518 0.283929 12 6 0 -1.358431 0.815105 0.998560 13 6 0 -2.998292 -0.432520 -0.467528 14 6 0 -0.816999 -2.562790 -0.894343 15 6 0 0.486860 -1.414898 0.895937 16 6 0 -3.943199 -0.794323 0.490847 17 6 0 -3.470594 -0.256776 -1.768120 18 6 0 2.655285 -0.987989 1.077175 19 6 0 -5.286949 -0.974757 0.214100 20 6 0 -4.810332 -0.427859 -2.099014 21 6 0 -3.193782 2.528158 1.301896 22 6 0 2.412470 -1.306136 2.384752 23 6 0 -5.696814 -0.783866 -1.096148 24 6 0 3.949632 -0.574727 0.501321 25 6 0 -2.793054 3.643553 -0.419549 26 6 0 5.148116 -0.723148 1.210030 27 6 0 3.983982 -0.018738 -0.783132 28 6 0 6.352231 -0.316838 0.657981 29 6 0 5.183020 0.389040 -1.346143 30 6 0 6.372921 0.242766 -0.624795 31 6 0 7.618197 0.663597 -1.201724 32 1 0 -1.534000 -2.002957 1.054635 33 1 0 -0.303026 1.077067 1.095212 34 1 0 -1.721737 0.427235 1.949164 35 1 0 -0.154815 -2.176435 -1.669804 36 1 0 -1.811694 -2.712809 -1.320757 37 1 0 -0.436247 -3.529560 -0.556746 38 1 0 -1.005262 1.178567 -1.369889 39 1 0 -2.756049 0.014990 -2.535249 40 1 0 -5.984592 -1.252098 0.993842 41 1 0 -5.164895 -0.289039 -3.112973 42 1 0 -3.601851 2.117710 2.214132 43 1 0 3.096825 -1.312780 3.220012 44 1 0 -2.862574 4.390566 -1.196883 45 1 0 5.149727 -1.170965 2.197648 46 1 0 3.056692 0.090750 -1.332876 47 1 0 7.276210 -0.436373 1.212096 48 1 0 5.201985 0.821316 -2.340135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603192 4.266616 6.291531 0.000000 5 N 5.071064 3.492556 6.085635 2.958893 0.000000 6 N 2.560267 5.325579 8.703582 3.095440 4.803216 7 N 5.961687 4.630773 6.401652 2.828029 1.353237 8 N 7.154715 4.691899 5.976012 4.775383 2.188460 9 N 9.349832 12.805232 15.742139 9.479358 11.038966 10 C 3.851534 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661412 2.935489 6.370878 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922263 4.134037 6.402152 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016235 4.308509 16 C 5.231399 1.353050 3.587831 3.733784 3.362908 17 C 6.247533 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243945 9.959479 4.363638 5.646579 19 C 6.538399 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593526 21 C 5.937426 3.555698 5.814147 4.190677 1.341071 22 C 1.716224 6.002639 10.141788 5.113010 5.860052 23 C 7.493169 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617106 11.111811 5.146910 6.593821 25 C 7.096625 5.170891 6.301271 4.036130 2.088695 26 C 4.708263 8.719840 12.419108 6.528648 7.775155 27 C 4.968184 8.013079 11.033580 4.830048 6.594013 28 C 6.082093 9.986499 13.516881 7.442374 8.778457 29 C 6.286813 9.373211 12.249914 6.000472 7.747560 30 C 6.761082 10.280961 13.441311 7.216833 8.767211 31 C 8.192486 11.673285 14.701659 8.444499 10.004310 32 H 2.777004 2.372486 6.073992 3.303615 4.076893 33 H 3.338441 3.901870 7.420362 2.565136 2.075203 34 H 3.336917 2.312707 6.391721 3.351554 2.059514 35 H 4.386450 4.980968 6.952670 2.527033 5.198399 36 H 4.789854 3.949299 5.472961 3.107544 5.152070 37 H 3.830220 4.650609 7.094708 3.845660 5.928533 38 H 5.213126 4.582600 6.355708 0.972386 2.491091 39 H 6.453398 4.491303 4.493917 2.326342 3.858575 40 H 6.945152 2.570809 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402233 42 H 5.814311 3.127761 5.824843 4.845491 2.128442 43 H 2.453392 6.810713 11.099974 6.152577 6.675042 44 H 8.044177 6.173551 6.755969 4.637674 3.129482 45 H 4.442693 8.712086 12.664282 7.040842 8.069434 46 H 4.894766 7.377753 10.103999 3.874569 5.876827 47 H 6.784173 10.854066 14.514232 8.489842 9.715283 48 H 7.107571 9.835910 12.359840 6.139587 8.008433 6 7 8 9 10 6 N 0.000000 7 N 5.126899 0.000000 8 N 6.973434 2.255306 0.000000 9 N 7.611105 10.680488 12.748216 0.000000 10 C 3.200166 2.981597 4.423334 10.324801 0.000000 11 C 2.490239 4.472452 5.863314 10.042295 1.558599 12 C 3.541229 2.429310 3.603095 10.334446 1.548933 13 C 4.650007 3.362063 4.201289 11.772540 1.536012 14 C 3.032880 5.406396 6.925544 10.122342 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507929 4.198657 4.377104 12.877832 2.574836 17 C 5.473218 3.653237 4.519148 12.161092 2.547703 18 C 1.378992 6.022142 7.793600 6.865181 4.407849 19 C 6.840790 5.094329 4.849023 14.176874 3.864532 20 C 6.812755 4.642360 4.977054 13.517868 3.841982 21 C 6.040679 2.199887 1.322737 12.280485 3.533178 22 C 2.313651 6.499044 7.976477 7.768107 4.789620 23 C 7.379223 5.254934 5.111232 14.443811 4.328870 24 C 2.457148 6.729916 8.657636 5.389704 5.510397 25 C 6.436817 1.322013 1.355127 11.784944 4.084809 26 C 3.735491 7.964076 9.807272 4.831774 6.813825 27 C 2.838215 6.450293 8.552891 4.833434 5.537754 28 C 4.872698 8.807793 10.731159 3.509084 7.905302 29 C 4.220969 7.461129 9.593790 3.510732 6.830959 30 C 5.068041 8.584744 10.634950 2.595290 7.914010 31 C 6.469445 9.714121 11.780044 1.159790 9.235006 32 H 3.327488 4.962620 5.977133 10.938247 2.141369 33 H 2.951495 2.718518 4.199876 9.345414 2.163476 34 H 3.976317 3.304518 3.917400 10.975199 2.197464 35 H 2.803765 5.331231 7.108113 9.337686 2.827459 36 H 4.066474 5.510925 6.830777 11.083759 2.770464 37 H 3.275007 6.411616 7.883265 10.192344 3.500292 38 H 3.764311 1.996870 4.087493 9.635970 1.934686 39 H 5.242356 3.554705 4.842250 11.456434 2.710671 40 H 7.576868 5.913971 5.370755 15.019889 4.726423 41 H 7.552464 5.229931 5.584489 13.925206 4.710794 42 H 6.364398 3.227649 2.151829 12.875884 3.923156 43 H 3.355993 7.346573 8.722831 7.733451 5.805885 44 H 7.160236 2.101066 2.149709 11.985143 4.924149 45 H 4.091062 8.422513 10.118438 5.633872 7.122911 46 H 2.466973 5.636412 7.805994 5.652138 4.732990 47 H 5.836148 9.788854 11.652439 3.490275 8.894215 48 H 4.853319 7.544928 9.732644 3.492902 7.142997 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400823 5.887069 4.292276 2.217467 19 C 4.449645 4.387738 2.448794 4.871443 5.830566 20 C 4.739864 4.801619 2.438290 4.685710 6.164757 21 C 4.828281 2.528849 3.454662 6.032438 5.409216 22 C 3.915571 4.543224 6.178596 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509484 7.016591 5.349864 3.585024 25 C 5.612303 3.474089 4.081519 6.530614 6.170597 26 C 6.159481 6.689252 8.322417 6.587508 4.722761 27 C 5.220295 5.693075 7.001641 5.434517 4.122911 28 C 7.352159 7.800743 9.418727 7.671497 5.972012 29 C 6.581481 6.962021 8.269267 6.702062 5.507724 30 C 7.534777 7.920647 9.396827 7.722612 6.301284 31 C 8.915412 9.243595 10.698147 9.036403 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179839 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062784 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422062 2.716988 3.776154 3.753193 39 H 3.745537 3.883468 2.129417 3.619038 4.932959 40 H 5.164521 5.067023 3.424223 5.655721 6.474240 41 H 5.619640 5.710780 3.422446 5.384836 7.020061 42 H 4.984797 2.864843 3.749568 6.270973 5.561881 43 H 4.950746 5.414060 7.177970 5.814503 3.496235 44 H 6.468160 4.457167 4.879809 7.254314 7.021540 45 H 6.339674 6.909299 8.604573 6.862901 4.847297 46 H 4.573977 5.045156 6.138849 4.715831 3.720029 47 H 8.288869 8.727475 10.410885 8.628949 6.866785 48 H 7.047608 7.361113 8.504311 7.054832 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793877 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501186 4.154212 6.828277 4.223158 4.787218 22 C 6.651568 7.277221 1.367455 8.006410 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895893 7.766030 1.475713 9.249701 9.138944 25 C 4.674014 4.182137 7.305871 5.286759 4.844214 26 C 9.119995 9.130665 2.510378 10.485503 10.497984 27 C 8.066273 7.523136 2.483067 9.373293 8.901623 28 C 10.307852 10.118175 3.780685 11.666208 11.498529 29 C 9.384176 8.687933 3.762728 10.673076 10.054910 30 C 10.427969 9.922274 4.269927 11.753241 11.299921 31 C 11.775237 11.141328 5.705402 13.085548 12.508587 32 H 2.753705 3.842849 4.310542 3.980995 4.812566 33 H 4.137417 4.473399 3.607822 5.461303 5.725705 34 H 2.924685 4.164681 4.682045 4.205564 5.163172 35 H 4.574986 3.832642 4.105479 5.597492 4.991551 36 H 3.392022 2.997362 5.355276 4.177799 3.849482 37 H 4.569211 4.624479 4.322829 5.536293 5.579585 38 H 3.998263 2.880392 4.907309 5.047640 4.194137 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400907 4.638291 7.077413 4.050067 5.152046 43 H 7.568294 8.314300 2.211831 8.912768 9.570697 44 H 5.558711 4.721630 8.034112 6.054351 5.274924 45 H 9.259392 9.532733 2.740654 10.625309 10.872732 46 H 7.287510 6.551006 2.670796 8.552473 7.921237 47 H 11.248265 11.153822 4.655688 12.614231 12.531880 48 H 9.708715 8.758031 4.630040 10.943845 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794297 8.840245 0.000000 24 C 7.829252 2.538727 9.780061 0.000000 25 C 2.089991 7.711097 5.337757 8.006604 0.000000 26 C 8.953586 3.033744 11.087590 1.400235 9.207920 27 C 7.896475 3.763313 9.716029 1.400044 7.711861 28 C 9.981733 4.413860 12.185014 2.421472 10.024071 29 C 9.042054 4.946629 10.945729 2.421408 8.664190 30 C 10.022822 5.209763 12.122485 2.794415 9.778680 31 C 11.253604 6.621348 13.393873 4.229914 10.857536 32 H 4.831875 4.222487 4.841599 5.693524 5.970051 33 H 3.241119 3.836208 6.112126 4.600678 3.883502 34 H 2.645704 4.503997 5.151886 5.938402 4.135604 35 H 6.340308 4.877273 5.743003 4.911796 6.511198 36 H 6.021313 5.792503 4.343435 6.409700 6.494505 37 H 6.910463 4.659529 5.958470 5.393189 7.551617 38 H 3.708025 5.652607 5.092813 5.579108 3.189906 39 H 4.607744 7.257091 3.370056 7.384761 4.200480 40 H 4.708912 8.511651 2.161045 9.969465 6.012569 41 H 5.595797 9.416789 2.143682 9.809146 5.324044 42 H 1.080353 6.922709 4.875036 8.198039 3.149385 43 H 7.616016 1.079835 9.810050 2.943345 8.514829 44 H 3.134033 8.550241 5.900662 8.599081 1.080329 45 H 9.170607 2.746972 11.342240 2.161771 9.649719 46 H 7.207733 4.023316 8.800277 2.145806 6.904789 47 H 10.881969 5.078146 13.181354 3.404476 10.986271 48 H 9.309490 5.884896 11.086385 3.404585 8.693349 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074216 7.523545 8.389466 33 H 5.741856 4.807016 6.813706 6.044029 6.944260 34 H 7.004612 6.341890 8.210345 7.650894 8.496045 35 H 6.206977 4.750946 7.156698 5.931180 7.039596 36 H 7.668285 6.413807 8.735317 7.651676 8.729703 37 H 6.494810 5.649384 7.607928 6.895994 7.784590 38 H 6.938052 5.164337 7.776965 6.238489 7.474521 39 H 8.777687 6.964128 9.657515 8.036336 9.329513 40 H 11.147364 10.200553 12.376781 11.527550 12.552399 41 H 11.190844 9.444743 12.118789 10.519544 11.815034 42 H 9.254221 8.431658 10.364959 9.635238 10.539022 43 H 2.931806 4.299622 4.260701 5.300771 5.285363 44 H 9.803798 8.154047 10.512507 8.986994 10.140310 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257884 3.317151 0.000000 34 H 9.859936 2.596394 1.778836 0.000000 35 H 8.288824 3.058564 4.272301 4.725597 0.000000 36 H 10.016843 2.494692 4.740902 4.534352 1.776170 37 H 9.103441 2.476313 4.895685 4.856779 1.774556 38 H 8.640458 4.034845 2.565182 3.477635 3.474082 39 H 10.479693 4.295670 4.508390 4.620574 3.509666 40 H 13.911372 4.513896 6.141293 4.680249 6.475778 41 H 12.960240 5.787043 6.573647 6.163896 5.544898 42 H 11.818290 4.753981 3.635542 2.542192 6.738449 43 H 6.625754 5.158462 4.667454 5.278375 5.935432 44 H 11.123708 6.907357 4.773286 5.187207 7.119067 45 H 4.584178 6.831610 6.000128 7.059250 6.641260 46 H 4.599205 5.581959 4.261002 5.806754 3.945558 47 H 2.674587 8.949792 7.729746 9.069297 8.158020 48 H 2.675619 8.054469 6.494010 8.154221 6.175044 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131723 4.675446 2.403588 0.000000 40 H 4.990403 6.194779 6.024042 4.948079 0.000000 41 H 4.508952 6.276574 4.742864 2.495743 4.297129 42 H 6.247721 7.042050 4.524320 5.262455 4.303739 43 H 6.831707 5.626776 6.640867 8.315175 9.350489 44 H 7.181757 8.308143 3.714361 4.576924 6.810722 45 H 7.950965 6.659787 7.492097 9.290216 11.199500 46 H 5.617942 5.090152 4.205257 5.936278 9.431950 47 H 9.705025 8.495799 8.823687 10.718794 13.287660 48 H 7.919651 7.341680 6.292767 8.001159 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459959 7.592911 0.000000 44 H 5.556149 4.165025 9.356898 0.000000 45 H 11.634944 9.349105 2.297770 10.327170 0.000000 46 H 8.420657 7.811916 4.764482 7.317419 4.293870 47 H 13.172282 11.218717 4.718800 11.484662 2.456189 48 H 10.454777 9.996475 6.316747 8.892900 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624827023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203386505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 1143. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000319 -0.000002695 -0.000001833 2 9 0.000000249 -0.000001788 -0.000000476 3 9 -0.000000214 0.000001448 0.000000097 4 8 -0.000000175 0.000001292 0.000000407 5 7 0.000000098 -0.000000631 0.000002445 6 7 -0.000000016 -0.000000167 -0.000001135 7 7 -0.000000039 0.000000245 0.000003025 8 7 0.000000124 -0.000000528 0.000004287 9 7 -0.000000262 0.000001618 -0.000000056 10 6 0.000000033 0.000000092 0.000000142 11 6 0.000000095 -0.000000282 -0.000001357 12 6 0.000000099 -0.000001001 0.000001076 13 6 -0.000000042 0.000000467 0.000000053 14 6 -0.000000140 0.000000898 -0.000002401 15 6 0.000000084 -0.000001037 -0.000001391 16 6 0.000000094 -0.000000547 -0.000000008 17 6 -0.000000304 0.000001813 0.000000231 18 6 0.000000233 -0.000001166 -0.000001310 19 6 -0.000000048 -0.000000193 -0.000000214 20 6 -0.000000299 0.000002149 0.000000331 21 6 0.000000258 -0.000001362 0.000003092 22 6 0.000000342 -0.000002476 -0.000001616 23 6 -0.000000102 0.000001141 0.000000065 24 6 0.000000042 -0.000000589 -0.000001076 25 6 -0.000000029 0.000000388 0.000004312 26 6 0.000000109 -0.000001297 -0.000001370 27 6 -0.000000104 0.000000726 -0.000000437 28 6 0.000000104 -0.000000812 -0.000000999 29 6 -0.000000328 0.000001350 -0.000000270 30 6 -0.000000177 0.000000549 -0.000000502 31 6 0.000000093 0.000001223 -0.000000391 32 1 0.000000132 -0.000001088 -0.000001761 33 1 0.000000147 -0.000001140 0.000001230 34 1 0.000000281 -0.000001999 0.000000773 35 1 -0.000000245 0.000001680 -0.000002113 36 1 -0.000000223 0.000001340 -0.000002436 37 1 -0.000000103 0.000000553 -0.000003453 38 1 -0.000000153 0.000001407 0.000001445 39 1 -0.000000351 0.000002573 0.000000490 40 1 0.000000137 -0.000000993 -0.000000347 41 1 -0.000000417 0.000003181 0.000000532 42 1 0.000000322 -0.000002243 0.000002798 43 1 0.000000454 -0.000003349 -0.000001654 44 1 -0.000000130 0.000001199 0.000004984 45 1 0.000000316 -0.000002327 -0.000001830 46 1 -0.000000155 0.000001347 -0.000000222 47 1 0.000000197 -0.000001337 -0.000001370 48 1 -0.000000305 0.000002371 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000060 Search for a local minimum. Step number 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 29 52 DE= -4.55D-11 DEPred=-1.49D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00091 0.00354 0.00378 0.00493 Eigenvalues --- 0.00629 0.00941 0.01047 0.01408 0.01522 Eigenvalues --- 0.01573 0.01827 0.01932 0.02033 0.02100 Eigenvalues --- 0.02148 0.02156 0.02172 0.02191 0.02201 Eigenvalues --- 0.02207 0.02211 0.02214 0.02243 0.02257 Eigenvalues --- 0.02277 0.02287 0.02313 0.02331 0.02460 Eigenvalues --- 0.02504 0.02698 0.02779 0.03362 0.03887 Eigenvalues --- 0.04902 0.05177 0.05277 0.05574 0.05624 Eigenvalues --- 0.05682 0.05888 0.06499 0.06790 0.06932 Eigenvalues --- 0.07837 0.08254 0.08284 0.09335 0.12253 Eigenvalues --- 0.14330 0.14925 0.15102 0.15646 0.15928 Eigenvalues --- 0.15997 0.16002 0.16005 0.16007 0.16017 Eigenvalues --- 0.16029 0.16086 0.16114 0.16298 0.16814 Eigenvalues --- 0.17489 0.18771 0.19553 0.21882 0.22011 Eigenvalues --- 0.22625 0.22955 0.23103 0.23898 0.24052 Eigenvalues --- 0.24295 0.24549 0.24609 0.24950 0.25077 Eigenvalues --- 0.25178 0.25674 0.25832 0.26518 0.27016 Eigenvalues --- 0.27929 0.29087 0.29618 0.31397 0.31763 Eigenvalues --- 0.32444 0.33053 0.33769 0.34337 0.34515 Eigenvalues --- 0.34556 0.34703 0.34781 0.34865 0.35065 Eigenvalues --- 0.35456 0.35490 0.35526 0.35586 0.35667 Eigenvalues --- 0.35697 0.35756 0.36043 0.36057 0.36296 Eigenvalues --- 0.36434 0.40752 0.41750 0.42175 0.42602 Eigenvalues --- 0.42873 0.43274 0.44593 0.45798 0.46387 Eigenvalues --- 0.46599 0.46857 0.47267 0.47756 0.47874 Eigenvalues --- 0.47993 0.49017 0.49823 0.49998 0.52184 Eigenvalues --- 0.52573 0.53614 0.54827 0.56092 0.61472 Eigenvalues --- 0.63453 0.65496 1.28433 Eigenvalue 1 is 3.14D-05 Eigenvector: D65 D66 D63 D67 D64 1 -0.30419 -0.29011 -0.28740 -0.28680 -0.27333 D68 D10 D11 D12 D56 1 -0.27273 -0.20997 -0.19213 -0.18991 -0.17039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.87851647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.11810 0.68886 0.19304 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.052495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710342 2.595252 2 9 0 -3.549835 -0.978247 1.772325 3 9 0 -6.993183 -0.952007 -1.392036 4 8 0 -0.814882 0.230100 -1.271346 5 7 0 -2.110102 2.017349 0.699235 6 7 0 1.553249 -1.056714 0.251091 7 7 0 -1.842820 2.724437 -0.423190 8 7 0 -3.649919 3.570801 0.627748 9 7 0 8.624539 1.004024 -1.667014 10 6 0 -1.512283 -0.225099 -0.138765 11 6 0 -0.879974 -1.585520 0.283929 12 6 0 -1.358427 0.815105 0.998556 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817002 -2.562794 -0.894342 15 6 0 0.486859 -1.414902 0.895937 16 6 0 -3.943199 -0.794320 0.490850 17 6 0 -3.470596 -0.256780 -1.768119 18 6 0 2.655284 -0.987993 1.077174 19 6 0 -5.286950 -0.974753 0.214104 20 6 0 -4.810335 -0.427861 -2.099011 21 6 0 -3.193775 2.528161 1.301891 22 6 0 2.412470 -1.306146 2.384750 23 6 0 -5.696816 -0.783864 -1.096144 24 6 0 3.949631 -0.574727 0.501322 25 6 0 -2.793048 3.643552 -0.419557 26 6 0 5.148115 -0.723155 1.210028 27 6 0 3.983979 -0.018728 -0.783126 28 6 0 6.352230 -0.316841 0.657980 29 6 0 5.183015 0.389054 -1.346136 30 6 0 6.372918 0.242773 -0.624791 31 6 0 7.618193 0.663609 -1.201719 32 1 0 -1.534001 -2.002958 1.054636 33 1 0 -0.303022 1.077065 1.095206 34 1 0 -1.721733 0.427237 1.949161 35 1 0 -0.154818 -2.176441 -1.669803 36 1 0 -1.811698 -2.712813 -1.320755 37 1 0 -0.436251 -3.529565 -0.556744 38 1 0 -1.005260 1.178562 -1.369893 39 1 0 -2.756051 0.014983 -2.535250 40 1 0 -5.984592 -1.252090 0.993848 41 1 0 -5.164898 -0.289044 -3.112970 42 1 0 -3.601842 2.117717 2.214129 43 1 0 3.096825 -1.312793 3.220010 44 1 0 -2.862568 4.390563 -1.196894 45 1 0 5.149728 -1.170980 2.197642 46 1 0 3.056688 0.090765 -1.332868 47 1 0 7.276209 -0.436382 1.212093 48 1 0 5.201979 0.821339 -2.340125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603196 4.266615 6.291530 0.000000 5 N 5.071070 3.492555 6.085637 2.958893 0.000000 6 N 2.560267 5.325577 8.703581 3.095439 4.803210 7 N 5.961693 4.630772 6.401652 2.828028 1.353237 8 N 7.154722 4.691898 5.976013 4.775382 2.188460 9 N 9.349832 12.805227 15.742139 9.479355 11.038953 10 C 3.851537 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661418 2.935489 6.370878 2.406269 1.449137 13 C 5.012196 2.370434 4.133248 2.419189 2.855184 14 C 3.922260 4.134039 6.402152 2.818226 5.018895 15 C 1.745966 4.153748 7.835824 3.016236 4.308508 16 C 5.231400 1.353050 3.587831 3.733784 3.362908 17 C 6.247534 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243943 9.959478 4.363639 5.646576 19 C 6.538399 2.333588 2.343382 4.863911 4.390944 20 C 7.394974 4.108410 2.353587 4.132988 4.593527 21 C 5.937432 3.555698 5.814148 4.190676 1.341071 22 C 1.716224 6.002638 10.141788 5.113013 5.860055 23 C 7.493169 3.588235 1.340296 4.989199 4.892310 24 C 3.982659 7.617103 11.111810 5.146910 6.593815 25 C 7.096632 5.170889 6.301271 4.036129 2.088695 26 C 4.708263 8.719838 12.419108 6.528648 7.775152 27 C 4.968184 8.013074 11.033579 4.830045 6.593999 28 C 6.082093 9.986496 13.516880 7.442374 8.778451 29 C 6.286813 9.373206 12.249913 6.000469 7.747545 30 C 6.761082 10.280957 13.441310 7.216831 8.767200 31 C 8.192486 11.673281 14.701659 8.444497 10.004298 32 H 2.777003 2.372487 6.073991 3.303615 4.076894 33 H 3.338449 3.901870 7.420362 2.565136 2.075203 34 H 3.336923 2.312706 6.391721 3.351554 2.059514 35 H 4.386448 4.980969 6.952671 2.527032 5.198399 36 H 4.789852 3.949302 5.472962 3.107542 5.152071 37 H 3.830215 4.650611 7.094707 3.845660 5.928533 38 H 5.213131 4.582599 6.355709 0.972386 2.491090 39 H 6.453399 4.491303 4.493917 2.326342 3.858576 40 H 6.945152 2.570809 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402234 42 H 5.814317 3.127761 5.824846 4.845492 2.128442 43 H 2.453392 6.810712 11.099973 6.152581 6.675046 44 H 8.044184 6.173549 6.755969 4.637673 3.129482 45 H 4.442693 8.712085 12.664282 7.040843 8.069436 46 H 4.894766 7.377747 10.103998 3.874564 5.876809 47 H 6.784173 10.854064 14.514232 8.489842 9.715280 48 H 7.107571 9.835904 12.359839 6.139582 8.008413 6 7 8 9 10 6 N 0.000000 7 N 5.126894 0.000000 8 N 6.973429 2.255306 0.000000 9 N 7.611105 10.680474 12.748200 0.000000 10 C 3.200164 2.981596 4.423334 10.324798 0.000000 11 C 2.490239 4.472451 5.863314 10.042295 1.558599 12 C 3.541224 2.429310 3.603095 10.334436 1.548933 13 C 4.650006 3.362062 4.201289 11.772538 1.536012 14 C 3.032883 5.406394 6.925544 10.122347 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507928 4.198656 4.377103 12.877828 2.574836 17 C 5.473218 3.653237 4.519149 12.161091 2.547703 18 C 1.378992 6.022140 7.793597 6.865181 4.407848 19 C 6.840789 5.094328 4.849023 14.176872 3.864532 20 C 6.812755 4.642360 4.977055 13.517868 3.841982 21 C 6.040674 2.199887 1.322737 12.280470 3.533178 22 C 2.313651 6.499048 7.976480 7.768106 4.789622 23 C 7.379222 5.254934 5.111233 14.443810 4.328870 24 C 2.457148 6.729911 8.657629 5.389704 5.510395 25 C 6.436812 1.322013 1.355127 11.784929 4.084809 26 C 3.735490 7.964074 9.807268 4.831774 6.813824 27 C 2.838215 6.450279 8.552875 4.833434 5.537750 28 C 4.872698 8.807789 10.731153 3.509084 7.905300 29 C 4.220970 7.461113 9.593772 3.510732 6.830955 30 C 5.068041 8.584733 10.634936 2.595290 7.914007 31 C 6.469445 9.714108 11.780028 1.159790 9.235002 32 H 3.327488 4.962620 5.977133 10.938248 2.141369 33 H 2.951488 2.718518 4.199876 9.345402 2.163476 34 H 3.976312 3.304518 3.917400 10.975188 2.197464 35 H 2.803768 5.331229 7.108112 9.337691 2.827459 36 H 4.066476 5.510923 6.830777 11.083764 2.770464 37 H 3.275011 6.411615 7.883265 10.192353 3.500292 38 H 3.764308 1.996869 4.087492 9.635963 1.934686 39 H 5.242355 3.554705 4.842251 11.456434 2.710671 40 H 7.576866 5.913970 5.370755 15.019885 4.726423 41 H 7.552464 5.229932 5.584491 13.925207 4.710794 42 H 6.364393 3.227649 2.151829 12.875868 3.923157 43 H 3.355993 7.346579 8.722835 7.733451 5.805887 44 H 7.160231 2.101066 2.149709 11.985127 4.924148 45 H 4.091062 8.422515 10.118440 5.633873 7.122912 46 H 2.466974 5.636393 7.805974 5.652138 4.732984 47 H 5.836147 9.788852 11.652435 3.490275 8.894214 48 H 4.853320 7.544907 9.732621 3.492902 7.142992 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491618 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400820 5.887068 4.292277 2.217467 19 C 4.449645 4.387738 2.448794 4.871444 5.830566 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828281 2.528849 3.454663 6.032439 5.409216 22 C 3.915571 4.543227 6.178597 4.770859 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509479 7.016589 5.349866 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159480 6.689250 8.322416 6.587508 4.722761 27 C 5.220295 5.693063 7.001638 5.434524 4.122911 28 C 7.352159 7.800739 9.418726 7.671498 5.972012 29 C 6.581482 6.962009 8.269264 6.702069 5.507725 30 C 7.534777 7.920638 9.396825 7.722616 6.301284 31 C 8.915413 9.243586 10.698145 9.036408 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062783 35 H 2.166127 4.185470 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776153 3.753193 39 H 3.745536 3.883469 2.129417 3.619037 4.932959 40 H 5.164522 5.067023 3.424223 5.655723 6.474240 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984797 2.864843 3.749569 6.270974 5.561880 43 H 4.950746 5.414063 7.177971 5.814502 3.496235 44 H 6.468159 4.457167 4.879808 7.254312 7.021540 45 H 6.339673 6.909300 8.604573 6.862898 4.847296 46 H 4.573978 5.045141 6.138845 4.715840 3.720030 47 H 8.288868 8.727472 10.410885 8.628949 6.866784 48 H 7.047609 7.361098 8.504307 7.054841 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793877 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501187 4.154213 6.828274 4.223159 4.787220 22 C 6.651568 7.277222 1.367455 8.006410 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766030 1.475713 9.249699 9.138944 25 C 4.674013 4.182138 7.305869 5.286758 4.844215 26 C 9.119993 9.130665 2.510378 10.485502 10.497984 27 C 8.066269 7.523135 2.483067 9.373290 8.901623 28 C 10.307850 10.118175 3.780685 11.666206 11.498529 29 C 9.384172 8.687931 3.762728 10.673073 10.054910 30 C 10.427966 9.922273 4.269927 11.753239 11.299921 31 C 11.775234 11.141327 5.705402 13.085546 12.508587 32 H 2.753705 3.842848 4.310542 3.980995 4.812565 33 H 4.137417 4.473399 3.607819 5.461303 5.725705 34 H 2.924685 4.164682 4.682042 4.205564 5.163173 35 H 4.574988 3.832642 4.105480 5.597494 4.991551 36 H 3.392024 2.997361 5.355277 4.177801 3.849482 37 H 4.569212 4.624478 4.322830 5.536294 5.579584 38 H 3.998264 2.880394 4.907309 5.047641 4.194139 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400908 4.638293 7.077409 4.050069 5.152049 43 H 7.568294 8.314301 2.211831 8.912767 9.570698 44 H 5.558710 4.721630 8.034110 6.054350 5.274924 45 H 9.259392 9.532733 2.740654 10.625308 10.872732 46 H 7.287506 6.551004 2.670796 8.552470 7.921236 47 H 11.248264 11.153822 4.655688 12.614230 12.531880 48 H 9.708711 8.758030 4.630040 10.943842 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794299 8.840245 0.000000 24 C 7.829245 2.538727 9.780060 0.000000 25 C 2.089991 7.711100 5.337757 8.006598 0.000000 26 C 8.953582 3.033744 11.087590 1.400235 9.207918 27 C 7.896461 3.763313 9.716028 1.400044 7.711846 28 C 9.981726 4.413860 12.185014 2.421472 10.024066 29 C 9.042038 4.946629 10.945728 2.421408 8.664173 30 C 10.022809 5.209763 12.122484 2.794415 9.778667 31 C 11.253590 6.621348 13.393872 4.229914 10.857522 32 H 4.831876 4.222486 4.841597 5.693524 5.970051 33 H 3.241119 3.836211 6.112126 4.600671 3.883503 34 H 2.645704 4.503998 5.151886 5.938396 4.135604 35 H 6.340308 4.877272 5.743004 4.911799 6.511197 36 H 6.021314 5.792502 4.343436 6.409702 6.494503 37 H 6.910463 4.659527 5.958470 5.393193 7.551616 38 H 3.708024 5.652610 5.092814 5.579105 3.189905 39 H 4.607745 7.257093 3.370056 7.384761 4.200480 40 H 4.708912 8.511650 2.161045 9.969463 6.012569 41 H 5.595800 9.416790 2.143682 9.809146 5.324045 42 H 1.080353 6.922710 4.875038 8.198031 3.149385 43 H 7.616020 1.079835 9.810049 2.943345 8.514834 44 H 3.134033 8.550245 5.900662 8.599075 1.080329 45 H 9.170608 2.746973 11.342240 2.161770 9.649722 46 H 7.207714 4.023315 8.800275 2.145806 6.904769 47 H 10.881964 5.078146 13.181354 3.404476 10.986268 48 H 9.309469 5.884895 11.086384 3.404585 8.693326 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145131 8.074216 7.523546 8.389467 33 H 5.741853 4.807002 6.813700 6.044015 6.944249 34 H 7.004608 6.341879 8.210340 7.650882 8.496036 35 H 6.206977 4.750953 7.156700 5.931188 7.039601 36 H 7.668285 6.413813 8.735318 7.651682 8.729707 37 H 6.494811 5.649394 7.607931 6.896004 7.784596 38 H 6.938051 5.164330 7.776963 6.238481 7.474516 39 H 8.777688 6.964128 9.657515 8.036336 9.329513 40 H 11.147362 10.200550 12.376779 11.527547 12.552396 41 H 11.190844 9.444743 12.118789 10.519545 11.815035 42 H 9.254217 8.431644 10.364952 9.635221 10.539009 43 H 2.931807 4.299621 4.260701 5.300770 5.285363 44 H 9.803796 8.154033 10.512502 8.986977 10.140298 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257873 3.317152 0.000000 34 H 9.859926 2.596395 1.778836 0.000000 35 H 8.288829 3.058563 4.272299 4.725597 0.000000 36 H 10.016848 2.494692 4.740901 4.534353 1.776170 37 H 9.103449 2.476313 4.895684 4.856779 1.774556 38 H 8.640452 4.034845 2.565181 3.477635 3.474082 39 H 10.479694 4.295669 4.508390 4.620575 3.509665 40 H 13.911369 4.513896 6.141293 4.680249 6.475780 41 H 12.960241 5.787041 6.573648 6.163896 5.544898 42 H 11.818276 4.753983 3.635542 2.542192 6.738450 43 H 6.625754 5.158462 4.667458 5.278377 5.935431 44 H 11.123694 6.907357 4.773287 5.187207 7.119065 45 H 4.584178 6.831610 6.000129 7.059251 6.641257 46 H 4.599205 5.581960 4.260984 5.806741 3.945569 47 H 2.674587 8.949791 7.729743 9.069293 8.158020 48 H 2.675619 8.054470 6.493992 8.154207 6.175054 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131720 4.675444 2.403589 0.000000 40 H 4.990405 6.194781 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742865 2.495743 4.297129 42 H 6.247723 7.042052 4.524319 5.262457 4.303741 43 H 6.831705 5.626773 6.640870 8.315177 9.350488 44 H 7.181755 8.308142 3.714360 4.576925 6.810721 45 H 7.950963 6.659784 7.492098 9.290216 11.199499 46 H 5.617951 5.090165 4.205246 5.936278 9.431946 47 H 9.705025 8.495799 8.823686 10.718795 13.287658 48 H 7.919660 7.341693 6.292756 8.001158 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050920 0.000000 43 H 10.459960 7.592914 0.000000 44 H 5.556149 4.165025 9.356904 0.000000 45 H 11.634944 9.349106 2.297772 10.327173 0.000000 46 H 8.420658 7.811898 4.764481 7.317399 4.293870 47 H 13.172282 11.218712 4.718800 11.484660 2.456189 48 H 10.454778 9.996454 6.316746 8.892877 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626139683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204699159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1433 726. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000334 -0.000002663 -0.000001778 2 9 0.000000248 -0.000001820 -0.000000441 3 9 -0.000000196 0.000001446 0.000000094 4 8 -0.000000157 0.000001266 0.000000415 5 7 0.000000086 -0.000000746 0.000002416 6 7 0.000000043 -0.000000276 -0.000001189 7 7 0.000000097 0.000000441 0.000003175 8 7 0.000000075 -0.000000625 0.000004222 9 7 -0.000000194 0.000001605 -0.000000096 10 6 0.000000001 0.000000150 0.000000091 11 6 0.000000053 -0.000000316 -0.000001375 12 6 0.000000144 -0.000000998 0.000001113 13 6 -0.000000080 0.000000456 0.000000065 14 6 -0.000000142 0.000000874 -0.000002423 15 6 0.000000087 -0.000000970 -0.000001384 16 6 0.000000077 -0.000000524 -0.000000128 17 6 -0.000000269 0.000001816 0.000000292 18 6 0.000000167 -0.000001184 -0.000001300 19 6 0.000000045 -0.000000216 -0.000000151 20 6 -0.000000288 0.000002169 0.000000321 21 6 0.000000210 -0.000001312 0.000003067 22 6 0.000000322 -0.000002433 -0.000001588 23 6 -0.000000158 0.000001134 0.000000055 24 6 0.000000044 -0.000000561 -0.000001038 25 6 -0.000000089 0.000000383 0.000004299 26 6 0.000000185 -0.000001255 -0.000001328 27 6 -0.000000090 0.000000732 -0.000000529 28 6 0.000000095 -0.000000721 -0.000001065 29 6 -0.000000206 0.000001270 -0.000000248 30 6 -0.000000074 0.000000563 -0.000000550 31 6 -0.000000198 0.000001155 -0.000000266 32 1 0.000000132 -0.000001079 -0.000001753 33 1 0.000000158 -0.000001143 0.000001242 34 1 0.000000280 -0.000002004 0.000000773 35 1 -0.000000240 0.000001684 -0.000002115 36 1 -0.000000201 0.000001341 -0.000002425 37 1 -0.000000105 0.000000556 -0.000003452 38 1 -0.000000176 0.000001401 0.000001433 39 1 -0.000000349 0.000002605 0.000000497 40 1 0.000000128 -0.000001007 -0.000000351 41 1 -0.000000429 0.000003195 0.000000518 42 1 0.000000301 -0.000002278 0.000002756 43 1 0.000000449 -0.000003335 -0.000001666 44 1 -0.000000116 0.000001204 0.000004997 45 1 0.000000299 -0.000002270 -0.000001804 46 1 -0.000000154 0.000001290 -0.000000244 47 1 0.000000164 -0.000001289 -0.000001346 48 1 -0.000000313 0.000002293 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001365 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 0.000000063 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 29 53 DE= 2.91D-11 DEPred=-8.05D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00006 0.00149 0.00284 0.00356 0.00442 Eigenvalues --- 0.00607 0.00937 0.01028 0.01239 0.01532 Eigenvalues --- 0.01590 0.01797 0.01927 0.02038 0.02100 Eigenvalues --- 0.02145 0.02160 0.02177 0.02191 0.02202 Eigenvalues --- 0.02208 0.02209 0.02213 0.02243 0.02252 Eigenvalues --- 0.02276 0.02285 0.02305 0.02339 0.02451 Eigenvalues --- 0.02504 0.02658 0.02752 0.03308 0.03867 Eigenvalues --- 0.04845 0.05001 0.05289 0.05563 0.05621 Eigenvalues --- 0.05679 0.05889 0.06460 0.06630 0.06960 Eigenvalues --- 0.07644 0.08245 0.08301 0.09329 0.11936 Eigenvalues --- 0.13738 0.14086 0.15109 0.15785 0.15884 Eigenvalues --- 0.15995 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16034 0.16077 0.16114 0.16330 0.16563 Eigenvalues --- 0.17481 0.18101 0.19907 0.21196 0.21952 Eigenvalues --- 0.22441 0.22819 0.23059 0.23844 0.24001 Eigenvalues --- 0.24200 0.24522 0.24581 0.24956 0.25060 Eigenvalues --- 0.25211 0.25691 0.25812 0.26403 0.26943 Eigenvalues --- 0.27605 0.28816 0.29440 0.29827 0.31675 Eigenvalues --- 0.32296 0.32673 0.33268 0.34387 0.34512 Eigenvalues --- 0.34539 0.34699 0.34785 0.34846 0.35000 Eigenvalues --- 0.35399 0.35487 0.35500 0.35576 0.35654 Eigenvalues --- 0.35666 0.35747 0.35968 0.36053 0.36194 Eigenvalues --- 0.36375 0.40110 0.41645 0.42034 0.42398 Eigenvalues --- 0.42540 0.43140 0.44202 0.45702 0.46184 Eigenvalues --- 0.46585 0.46829 0.47065 0.47772 0.47823 Eigenvalues --- 0.47959 0.48948 0.49470 0.49848 0.51780 Eigenvalues --- 0.52587 0.53459 0.54756 0.56081 0.60532 Eigenvalues --- 0.63444 0.65209 1.27756 Eigenvalue 1 is 5.69D-05 Eigenvector: D68 D66 D67 D65 D64 1 -0.34489 -0.34408 -0.32832 -0.32751 -0.32250 D63 D10 D12 D11 D13 1 -0.30593 -0.21034 -0.15461 -0.15347 -0.13458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.24880500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50525 0.49475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 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0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 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-0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 0.00000 0.00000 -0.91327 D31 1.25625 -0.00000 -0.00000 0.00000 0.00000 1.25626 D32 -2.98095 -0.00000 -0.00000 0.00000 0.00000 -2.98095 D33 -2.98383 -0.00000 -0.00000 0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 -0.00000 0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D36 1.18260 -0.00000 -0.00000 0.00000 0.00000 1.18260 D37 -2.93106 0.00000 -0.00000 0.00000 0.00000 -2.93106 D38 -0.88508 -0.00000 -0.00000 0.00000 0.00000 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D49 0.07177 -0.00000 -0.00000 -0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 -0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 -0.00000 0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 -0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 -0.00000 -0.00000 0.00000 0.00000 -3.07229 D57 -1.07046 0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02213 0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92867 -0.00000 -0.00000 -0.00003 -0.00003 -2.92870 D90 0.21464 -0.00000 -0.00000 -0.00003 -0.00003 0.21461 D91 0.22802 -0.00000 -0.00000 -0.00003 -0.00003 0.22799 D92 -2.91186 -0.00000 -0.00000 -0.00003 -0.00003 -2.91189 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.107202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710342 2.595248 2 9 0 -3.549834 -0.978263 1.772320 3 9 0 -6.993184 -0.952008 -1.392040 4 8 0 -0.814884 0.230107 -1.271345 5 7 0 -2.110106 2.017347 0.699243 6 7 0 1.553249 -1.056712 0.251088 7 7 0 -1.842823 2.724440 -0.423178 8 7 0 -3.649916 3.570806 0.627766 9 7 0 8.624543 1.004011 -1.667018 10 6 0 -1.512284 -0.225097 -0.138766 11 6 0 -0.879974 -1.585519 0.283923 12 6 0 -1.358432 0.815102 0.998560 13 6 0 -2.998294 -0.432521 -0.467529 14 6 0 -0.816999 -2.562788 -0.894351 15 6 0 0.486859 -1.414901 0.895933 16 6 0 -3.943199 -0.794328 0.490847 17 6 0 -3.470598 -0.256771 -1.768119 18 6 0 2.655283 -0.987991 1.077173 19 6 0 -5.286950 -0.974762 0.214100 20 6 0 -4.810337 -0.427853 -2.099012 21 6 0 -3.193775 2.528162 1.301903 22 6 0 2.412469 -1.306144 2.384748 23 6 0 -5.696817 -0.783865 -1.096146 24 6 0 3.949632 -0.574727 0.501321 25 6 0 -2.793047 3.643558 -0.419540 26 6 0 5.148111 -0.723119 1.210043 27 6 0 3.983986 -0.018766 -0.783144 28 6 0 6.352226 -0.316809 0.657994 29 6 0 5.183023 0.389013 -1.346155 30 6 0 6.372920 0.242767 -0.624794 31 6 0 7.618197 0.663599 -1.201722 32 1 0 -1.534000 -2.002961 1.054628 33 1 0 -0.303027 1.077062 1.095214 34 1 0 -1.721740 0.427230 1.949163 35 1 0 -0.154814 -2.176433 -1.669810 36 1 0 -1.811694 -2.712805 -1.320767 37 1 0 -0.436250 -3.529560 -0.556756 38 1 0 -1.005261 1.178569 -1.369887 39 1 0 -2.756054 0.014998 -2.535248 40 1 0 -5.984591 -1.252106 0.993842 41 1 0 -5.164901 -0.289030 -3.112970 42 1 0 -3.601843 2.117715 2.214140 43 1 0 3.096822 -1.312793 3.220009 44 1 0 -2.862565 4.390572 -1.196874 45 1 0 5.149720 -1.170912 2.197671 46 1 0 3.056699 0.090701 -1.332898 47 1 0 7.276202 -0.436322 1.212120 48 1 0 5.201992 0.821268 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603195 4.266616 6.291530 0.000000 5 N 5.071066 3.492562 6.085638 2.958893 0.000000 6 N 2.560267 5.325576 8.703583 3.095442 4.803212 7 N 5.961688 4.630779 6.401655 2.828028 1.353237 8 N 7.154717 4.691913 5.976027 4.775385 2.188461 9 N 9.349833 12.805230 15.742142 9.479361 11.038965 10 C 3.851535 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116447 6.370363 2.391568 3.829668 12 C 3.661414 2.935491 6.370877 2.406270 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855186 14 C 3.922262 4.134035 6.402154 2.818225 5.018895 15 C 1.745966 4.153746 7.835824 3.016236 4.308508 16 C 5.231397 1.353049 3.587831 3.733784 3.362912 17 C 6.247533 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243942 9.959479 4.363641 5.646576 19 C 6.538397 2.333588 2.343382 4.863911 4.390947 20 C 7.394974 4.108410 2.353587 4.132987 4.593526 21 C 5.937428 3.555712 5.814157 4.190679 1.341070 22 C 1.716224 6.002635 10.141787 5.113012 5.860051 23 C 7.493168 3.588235 1.340296 4.989199 4.892311 24 C 3.982660 7.617103 11.111812 5.146913 6.593818 25 C 7.096627 5.170900 6.301280 4.036130 2.088695 26 C 4.708263 8.719834 12.419109 6.528647 7.775139 27 C 4.968186 8.013081 11.033583 4.830055 6.594026 28 C 6.082093 9.986493 13.516882 7.442374 8.778442 29 C 6.286815 9.373213 12.249917 6.000478 7.747571 30 C 6.761083 10.280959 13.441313 7.216836 8.767208 31 C 8.192487 11.673284 14.701662 8.444502 10.004308 32 H 2.777003 2.372482 6.073991 3.303615 4.076895 33 H 3.338442 3.901870 7.420362 2.565139 2.075202 34 H 3.336920 2.312707 6.391718 3.351554 2.059515 35 H 4.386448 4.980967 6.952675 2.527033 5.198400 36 H 4.789853 3.949298 5.472963 3.107539 5.152070 37 H 3.830219 4.650604 7.094706 3.845660 5.928533 38 H 5.213126 4.582602 6.355712 0.972386 2.491090 39 H 6.453399 4.491303 4.493918 2.326341 3.858573 40 H 6.945148 2.570809 2.607633 5.835572 5.078164 41 H 8.347631 5.191295 2.596875 4.752234 5.402232 42 H 5.814314 3.127777 5.824854 4.845494 2.128442 43 H 2.453392 6.810709 11.099972 6.152581 6.675043 44 H 8.044178 6.173560 6.755980 4.637674 3.129481 45 H 4.442692 8.712076 12.664283 7.040840 8.069408 46 H 4.894769 7.377760 10.104004 3.874581 5.876856 47 H 6.784172 10.854058 14.514233 8.489841 9.715261 48 H 7.107573 9.835915 12.359844 6.139595 8.008454 6 7 8 9 10 6 N 0.000000 7 N 5.126894 0.000000 8 N 6.973431 2.255307 0.000000 9 N 7.611105 10.680485 12.748209 0.000000 10 C 3.200166 2.981596 4.423339 10.324802 0.000000 11 C 2.490239 4.472451 5.863318 10.042295 1.558599 12 C 3.541226 2.429310 3.603096 10.334447 1.548933 13 C 4.650007 3.362065 4.201298 11.772542 1.536012 14 C 3.032882 5.406394 6.925550 10.122341 2.553259 15 C 1.296654 4.929667 6.483988 8.868019 2.546136 16 C 5.507928 4.198661 4.377117 12.877832 2.574837 17 C 5.473220 3.653237 4.519156 12.161095 2.547703 18 C 1.378992 6.022138 7.793596 6.865182 4.407849 19 C 6.840790 5.094333 4.849039 14.176875 3.864533 20 C 6.812757 4.642360 4.977064 13.517872 3.841982 21 C 6.040676 2.199887 1.322737 12.280480 3.533182 22 C 2.313651 6.499043 7.976474 7.768108 4.789621 23 C 7.379224 5.254937 5.111246 14.443814 4.328870 24 C 2.457148 6.729913 8.657630 5.389704 5.510397 25 C 6.436813 1.322013 1.355127 11.784939 4.084811 26 C 3.735493 7.964058 9.807249 4.831774 6.813822 27 C 2.838212 6.450306 8.552903 4.833434 5.537759 28 C 4.872700 8.807778 10.731138 3.509084 7.905299 29 C 4.220967 7.461140 9.593800 3.510732 6.830964 30 C 5.068041 8.584741 10.634943 2.595290 7.914011 31 C 6.469445 9.714118 11.780036 1.159791 9.235006 32 H 3.327488 4.962620 5.977139 10.938247 2.141368 33 H 2.951491 2.718518 4.199874 9.345414 2.163476 34 H 3.976316 3.304518 3.917401 10.975200 2.197464 35 H 2.803765 5.331230 7.108118 9.337684 2.827460 36 H 4.066475 5.510922 6.830783 11.083757 2.770462 37 H 3.275011 6.411615 7.883270 10.192347 3.500291 38 H 3.764308 1.996868 4.087495 9.635969 1.934686 39 H 5.242359 3.554702 4.842253 11.456438 2.710671 40 H 7.576866 5.913976 5.370773 15.019889 4.726423 41 H 7.552467 5.229931 5.584497 13.925211 4.710795 42 H 6.364396 3.227649 2.151829 12.875879 3.923161 43 H 3.355993 7.346574 8.722829 7.733454 5.805886 44 H 7.160231 2.101066 2.149709 11.985136 4.924150 45 H 4.091067 8.422486 10.118404 5.633872 7.122907 46 H 2.466968 5.636442 7.806025 5.652138 4.733000 47 H 5.836150 9.788831 11.652408 3.490275 8.894211 48 H 4.853316 7.544951 9.732667 3.492903 7.143004 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849591 4.491617 17 C 3.561992 3.642070 1.394810 3.622537 4.909166 18 C 3.672101 4.400821 5.887069 4.292277 2.217468 19 C 4.449645 4.387738 2.448794 4.871443 5.830565 20 C 4.739866 4.801618 2.438290 4.685713 6.164758 21 C 4.828285 2.528849 3.454670 6.032443 5.409217 22 C 3.915571 4.543225 6.178596 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527208 24 C 4.939033 5.509483 7.016592 5.349865 3.585025 25 C 5.612304 3.474089 4.081525 6.530616 6.170596 26 C 6.159484 6.689241 8.322416 6.587518 4.722763 27 C 5.220292 5.693086 7.001645 5.434507 4.122910 28 C 7.352161 7.800734 9.418727 7.671505 5.972014 29 C 6.581479 6.962031 8.269271 6.702054 5.507723 30 C 7.534777 7.920647 9.396829 7.722612 6.301284 31 C 8.915412 9.243595 10.698149 9.036403 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179838 2.621738 34 H 2.744585 1.089074 2.865163 4.224255 3.062784 35 H 2.166128 4.185471 3.545714 1.090457 2.752219 36 H 2.171153 4.246274 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716991 3.776153 3.753192 39 H 3.745539 3.883467 2.129417 3.619042 4.932961 40 H 5.164520 5.067023 3.424223 5.655720 6.474238 41 H 5.619641 5.710778 3.422446 5.384840 7.020063 42 H 4.984802 2.864844 3.749576 6.270980 5.561882 43 H 4.950746 5.414061 7.177970 5.814503 3.496235 44 H 6.468160 4.457167 4.879815 7.254315 7.021538 45 H 6.339679 6.909280 8.604571 6.862919 4.847300 46 H 4.573972 5.045179 6.138857 4.715810 3.720027 47 H 8.288872 8.727460 10.410883 8.628961 6.866787 48 H 7.047604 7.361129 8.504317 7.054816 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793879 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132490 2.424203 0.000000 21 C 3.501198 4.154217 6.828273 4.223170 4.787224 22 C 6.651566 7.277222 1.367456 8.006408 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766033 1.475713 9.249701 9.138947 25 C 4.674023 4.182141 7.305867 5.286769 4.844220 26 C 9.119991 9.130667 2.510379 10.485501 10.497986 27 C 8.066276 7.523140 2.483068 9.373296 8.901627 28 C 10.307849 10.118177 3.780685 11.666206 11.498531 29 C 9.384179 8.687937 3.762728 10.673079 10.054915 30 C 10.427969 9.922277 4.269927 11.753242 11.299924 31 C 11.775238 11.141331 5.705403 13.085549 12.508591 32 H 2.753703 3.842849 4.310542 3.980994 4.812566 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924683 4.164679 4.682045 4.205561 5.163169 35 H 4.574988 3.832648 4.105478 5.597495 4.991557 36 H 3.392021 2.997363 5.355276 4.177800 3.849484 37 H 4.569208 4.624480 4.322832 5.536290 5.579586 38 H 3.998266 2.880395 4.907308 5.047644 4.194141 39 H 3.349861 1.083013 6.583171 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400920 4.638297 7.077410 4.050081 5.152053 43 H 7.568291 8.314302 2.211832 8.912765 9.570698 44 H 5.558720 4.721634 8.034107 6.054362 5.274930 45 H 9.259387 9.532735 2.740655 10.625305 10.872734 46 H 7.287517 6.551012 2.670796 8.552479 7.921242 47 H 11.248260 11.153823 4.655689 12.614228 12.531883 48 H 9.708720 8.758037 4.630041 10.943850 10.092828 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794307 8.840244 0.000000 24 C 7.829247 2.538728 9.780062 0.000000 25 C 2.089990 7.711094 5.337766 8.006599 0.000000 26 C 8.953565 3.033742 11.087591 1.400236 9.207899 27 C 7.896487 3.763317 9.716032 1.400044 7.711873 28 C 9.981714 4.413859 12.185015 2.421472 10.024051 29 C 9.042064 4.946632 10.945733 2.421408 8.664201 30 C 10.022817 5.209765 12.122488 2.794416 9.778674 31 C 11.253598 6.621349 13.393875 4.229915 10.857530 32 H 4.831881 4.222486 4.841598 5.693525 5.970054 33 H 3.241117 3.836207 6.112126 4.600676 3.883501 34 H 2.645704 4.503998 5.151883 5.938401 4.135604 35 H 6.340313 4.877272 5.743008 4.911796 6.511201 36 H 6.021318 5.792503 4.343436 6.409700 6.494506 37 H 6.910467 4.659530 5.958469 5.393192 7.551619 38 H 3.708026 5.652607 5.092816 5.579106 3.189907 39 H 4.607745 7.257094 3.370056 7.384765 4.200480 40 H 4.708926 8.511648 2.161045 9.969464 6.012581 41 H 5.595802 9.416791 2.143682 9.809150 5.324049 42 H 1.080353 6.922706 4.875046 8.198034 3.149384 43 H 7.616015 1.079835 9.810049 2.943347 8.514828 44 H 3.134032 8.550238 5.900672 8.599074 1.080329 45 H 9.170576 2.746967 11.342240 2.161771 9.649687 46 H 7.207761 4.023320 8.800282 2.145806 6.904820 47 H 10.881941 5.078144 13.181354 3.404476 10.986242 48 H 9.309511 5.884899 11.086390 3.404585 8.693373 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741841 4.807030 6.813694 6.044041 6.944260 34 H 7.004602 6.341901 8.210337 7.650904 8.496046 35 H 6.206986 4.750933 7.156706 5.931169 7.039595 36 H 7.668294 6.413797 8.735324 7.651666 8.729702 37 H 6.494827 5.649373 7.607943 6.895984 7.784592 38 H 6.938043 5.164345 7.776958 6.238496 7.474520 39 H 8.777691 6.964133 9.657518 8.036342 9.329517 40 H 11.147360 10.200556 12.376778 11.527553 12.552399 41 H 11.190848 9.444747 12.118793 10.519549 11.815039 42 H 9.254202 8.431670 10.364940 9.635247 10.539017 43 H 2.931802 4.299628 4.260699 5.300776 5.285366 44 H 9.803776 8.154060 10.512485 8.987005 10.140303 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257884 3.317150 0.000000 34 H 9.859937 2.596394 1.778836 0.000000 35 H 8.288822 3.058564 4.272300 4.725598 0.000000 36 H 10.016842 2.494693 4.740900 4.534351 1.776170 37 H 9.103443 2.476312 4.895684 4.856778 1.774556 38 H 8.640457 4.034845 2.565182 3.477634 3.474083 39 H 10.479698 4.295670 4.508390 4.620571 3.509673 40 H 13.911372 4.513894 6.141293 4.680247 6.475780 41 H 12.960245 5.787043 6.573647 6.163893 5.544905 42 H 11.818285 4.753989 3.635539 2.542193 6.738455 43 H 6.625757 5.158461 4.667455 5.278377 5.935430 44 H 11.123701 6.907359 4.773285 5.187207 7.119069 45 H 4.584178 6.831616 6.000104 7.059233 6.641277 46 H 4.599205 5.581955 4.261032 5.806776 3.945531 47 H 2.674588 8.949795 7.729728 9.069283 8.158032 48 H 2.675619 8.054466 6.494030 8.154237 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131723 4.675449 2.403589 0.000000 40 H 4.990403 6.194775 6.024046 4.948079 0.000000 41 H 4.508954 6.276576 4.742867 2.495744 4.297129 42 H 6.247729 7.042057 4.524321 5.262458 4.303756 43 H 6.831706 5.626776 6.640867 8.315177 9.350485 44 H 7.181757 8.308144 3.714360 4.576925 6.810735 45 H 7.950983 6.659816 7.492084 9.290219 11.199495 46 H 5.617922 5.090126 4.205276 5.936285 9.431955 47 H 9.705037 8.495820 8.823676 10.718797 13.287655 48 H 7.919635 7.341661 6.292780 8.001164 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050923 0.000000 43 H 10.459961 7.592910 0.000000 44 H 5.556154 4.165024 9.356897 0.000000 45 H 11.634948 9.349074 2.297758 10.327137 0.000000 46 H 8.420662 7.811943 4.764490 7.317450 4.293871 47 H 13.172286 11.218690 4.718796 11.484631 2.456188 48 H 10.454782 9.996494 6.316754 8.892925 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620652186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199212028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2234 2107. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2700 1512. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000002622 -0.000001785 2 9 0.000000259 -0.000001824 -0.000000308 3 9 -0.000000236 0.000001466 0.000000090 4 8 -0.000000093 0.000001379 0.000000558 5 7 0.000000121 -0.000000570 0.000002454 6 7 0.000000151 -0.000000284 -0.000001216 7 7 -0.000000199 0.000000472 0.000003167 8 7 0.000000134 -0.000000829 0.000004157 9 7 -0.000000393 0.000001570 -0.000000022 10 6 -0.000000207 0.000000091 0.000000005 11 6 0.000000006 -0.000000280 -0.000001530 12 6 0.000000179 -0.000001065 0.000001131 13 6 -0.000000109 0.000000490 0.000000059 14 6 -0.000000172 0.000000933 -0.000002347 15 6 -0.000000012 -0.000001049 -0.000001319 16 6 0.000000105 -0.000000432 -0.000000437 17 6 -0.000000076 0.000001793 0.000000520 18 6 0.000000282 -0.000001095 -0.000001159 19 6 0.000000024 -0.000000192 -0.000000149 20 6 -0.000000326 0.000002127 0.000000319 21 6 0.000000132 -0.000001441 0.000003252 22 6 0.000000318 -0.000002487 -0.000001708 23 6 -0.000000131 0.000001092 0.000000124 24 6 0.000000048 -0.000000590 -0.000001074 25 6 0.000000211 0.000000510 0.000004069 26 6 -0.000000010 -0.000001334 -0.000001481 27 6 -0.000000144 0.000000717 -0.000000222 28 6 0.000000095 -0.000000797 -0.000001081 29 6 -0.000000345 0.000001371 -0.000000301 30 6 -0.000000279 0.000000456 -0.000000363 31 6 0.000000415 0.000001337 -0.000000505 32 1 0.000000143 -0.000001128 -0.000001703 33 1 0.000000200 -0.000001160 0.000001214 34 1 0.000000288 -0.000001965 0.000000760 35 1 -0.000000247 0.000001681 -0.000002101 36 1 -0.000000196 0.000001326 -0.000002435 37 1 -0.000000071 0.000000520 -0.000003467 38 1 -0.000000201 0.000001370 0.000001398 39 1 -0.000000397 0.000002572 0.000000473 40 1 0.000000122 -0.000000976 -0.000000368 41 1 -0.000000426 0.000003186 0.000000508 42 1 0.000000317 -0.000002296 0.000002800 43 1 0.000000415 -0.000003336 -0.000001705 44 1 -0.000000159 0.000001236 0.000004977 45 1 0.000000313 -0.000002361 -0.000001815 46 1 -0.000000199 0.000001359 -0.000000244 47 1 0.000000213 -0.000001338 -0.000001394 48 1 -0.000000275 0.000002395 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000089 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 29 54 DE= -3.46D-11 DEPred=-3.11D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00004 0.00117 0.00360 0.00375 0.00495 Eigenvalues --- 0.00604 0.00937 0.01019 0.01295 0.01500 Eigenvalues --- 0.01537 0.01813 0.01923 0.02033 0.02100 Eigenvalues --- 0.02140 0.02153 0.02174 0.02191 0.02201 Eigenvalues --- 0.02206 0.02211 0.02214 0.02244 0.02256 Eigenvalues --- 0.02277 0.02287 0.02297 0.02315 0.02449 Eigenvalues --- 0.02504 0.02645 0.02793 0.03375 0.03895 Eigenvalues --- 0.04906 0.04948 0.05263 0.05504 0.05624 Eigenvalues --- 0.05685 0.05950 0.06481 0.06653 0.06910 Eigenvalues --- 0.07626 0.08266 0.08283 0.09344 0.11904 Eigenvalues --- 0.14073 0.14490 0.15097 0.15655 0.15900 Eigenvalues --- 0.15996 0.16002 0.16004 0.16010 0.16015 Eigenvalues --- 0.16028 0.16083 0.16110 0.16267 0.16642 Eigenvalues --- 0.17503 0.18292 0.19788 0.21578 0.21978 Eigenvalues --- 0.22615 0.22863 0.23094 0.23964 0.24060 Eigenvalues --- 0.24218 0.24601 0.24647 0.24956 0.25144 Eigenvalues --- 0.25375 0.25611 0.25810 0.26479 0.27016 Eigenvalues --- 0.27606 0.29011 0.29552 0.31150 0.31580 Eigenvalues --- 0.32449 0.33154 0.33422 0.34388 0.34515 Eigenvalues --- 0.34546 0.34713 0.34728 0.34856 0.35016 Eigenvalues --- 0.35461 0.35478 0.35524 0.35585 0.35615 Eigenvalues --- 0.35665 0.35743 0.35988 0.36047 0.36269 Eigenvalues --- 0.36336 0.40769 0.41882 0.42204 0.42449 Eigenvalues --- 0.42751 0.43277 0.44104 0.45738 0.46299 Eigenvalues --- 0.46495 0.46820 0.47310 0.47761 0.47845 Eigenvalues --- 0.47957 0.48958 0.49169 0.49823 0.52189 Eigenvalues --- 0.52542 0.53577 0.54909 0.56115 0.61141 Eigenvalues --- 0.63156 0.65268 1.28487 Eigenvalue 1 is 4.13D-05 Eigenvector: D65 D66 D67 D63 D68 1 0.31294 0.30313 0.30178 0.29753 0.29197 D64 D10 D19 D56 D55 1 0.28772 0.17404 0.16789 0.15900 0.15155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.34188194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70219 0.29781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29939 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24320 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 0.00000 2.89527 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94429 A16 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89883 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 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3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.272963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757866 -1.710296 2.595273 2 9 0 -3.549847 -0.978258 1.772322 3 9 0 -6.993175 -0.952010 -1.392060 4 8 0 -0.814876 0.230102 -1.271333 5 7 0 -2.110126 2.017347 0.699235 6 7 0 1.553253 -1.056705 0.251100 7 7 0 -1.842829 2.724448 -0.423178 8 7 0 -3.649957 3.570787 0.627732 9 7 0 8.624546 1.003986 -1.667038 10 6 0 -1.512283 -0.225096 -0.138755 11 6 0 -0.879968 -1.585512 0.283948 12 6 0 -1.358444 0.815111 0.998566 13 6 0 -2.998290 -0.432525 -0.467527 14 6 0 -0.816984 -2.562793 -0.894318 15 6 0 0.486864 -1.414880 0.895956 16 6 0 -3.943203 -0.794326 0.490846 17 6 0 -3.470585 -0.256783 -1.768121 18 6 0 2.655288 -0.987975 1.077181 19 6 0 -5.286951 -0.974757 0.214090 20 6 0 -4.810322 -0.427863 -2.099023 21 6 0 -3.193814 2.528148 1.301874 22 6 0 2.412480 -1.306110 2.384762 23 6 0 -5.696809 -0.783866 -1.096161 24 6 0 3.949637 -0.574721 0.501321 25 6 0 -2.793067 3.643553 -0.419556 26 6 0 5.148129 -0.723207 1.210001 27 6 0 3.983975 -0.018679 -0.783111 28 6 0 6.352244 -0.316904 0.657947 29 6 0 5.183013 0.389092 -1.346126 30 6 0 6.372923 0.242755 -0.624805 31 6 0 7.618199 0.663578 -1.201740 32 1 0 -1.533993 -2.002949 1.054656 33 1 0 -0.303042 1.077079 1.095231 34 1 0 -1.721760 0.427240 1.949165 35 1 0 -0.154790 -2.176446 -1.669773 36 1 0 -1.811675 -2.712811 -1.320741 37 1 0 -0.436241 -3.529562 -0.556707 38 1 0 -1.005269 1.178561 -1.369889 39 1 0 -2.756034 0.014980 -2.535245 40 1 0 -5.984600 -1.252097 0.993828 41 1 0 -5.164879 -0.289046 -3.112984 42 1 0 -3.601897 2.117695 2.214102 43 1 0 3.096839 -1.312744 3.220018 44 1 0 -2.862577 4.390569 -1.196889 45 1 0 5.149745 -1.171073 2.197597 46 1 0 3.056678 0.090855 -1.332833 47 1 0 7.276231 -0.436491 1.212038 48 1 0 5.201971 0.821410 -2.340100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446293 0.000000 3 F 8.749426 4.676591 0.000000 4 O 4.603185 4.266619 6.291529 0.000000 5 N 5.071061 3.492558 6.085619 2.958894 0.000000 6 N 2.560267 5.325589 8.703583 3.095435 4.803225 7 N 5.961679 4.630785 6.401652 2.828041 1.353238 8 N 7.154716 4.691900 5.975982 4.775385 2.188462 9 N 9.349828 12.805247 15.742133 9.479355 11.038992 10 C 3.851532 2.893291 5.669158 1.405815 2.467427 11 C 2.835542 3.116451 6.370370 2.391566 3.829666 12 C 3.661410 2.935493 6.370871 2.406271 1.449137 13 C 5.012200 2.370435 4.133247 2.419189 2.855178 14 C 3.922263 4.134037 6.402164 2.818228 5.018896 15 C 1.745965 4.153756 7.835831 3.016229 4.308508 16 C 5.231411 1.353048 3.587831 3.733785 3.362901 17 C 6.247536 3.614076 3.610180 2.745295 3.620823 18 C 2.535067 6.243959 9.959482 4.363631 5.646590 19 C 6.538414 2.333586 2.343382 4.863910 4.390930 20 C 7.394983 4.108411 2.353587 4.132986 4.593513 21 C 5.937428 3.555695 5.814114 4.190675 1.341071 22 C 1.716225 6.002659 10.141800 5.113004 5.860063 23 C 7.493183 3.588235 1.340295 4.989197 4.892294 24 C 3.982659 7.617122 11.111812 5.146905 6.593839 25 C 7.096620 5.170898 6.301259 4.036138 2.088695 26 C 4.708263 8.719865 12.419112 6.528649 7.775203 27 C 4.968182 8.013084 11.033574 4.830034 6.593999 28 C 6.082092 9.986522 13.516882 7.442376 8.778504 29 C 6.286810 9.373218 12.249906 6.000462 7.747554 30 C 6.761079 10.280976 13.441306 7.216829 8.767234 31 C 8.192482 11.673300 14.701653 8.444496 10.004334 32 H 2.777007 2.372488 6.074006 3.303615 4.076890 33 H 3.338429 3.901872 7.420357 2.565145 2.075204 34 H 3.336924 2.312704 6.391708 3.351554 2.059513 35 H 4.386440 4.980972 6.952688 2.527042 5.198408 36 H 4.789858 3.949297 5.472974 3.107537 5.152065 37 H 3.830222 4.650599 7.094714 3.845664 5.928531 38 H 5.213122 4.582601 6.355693 0.972386 2.491093 39 H 6.453394 4.491302 4.493919 2.326337 3.858567 40 H 6.945172 2.570809 2.607630 5.835573 5.078149 41 H 8.347638 5.191296 2.596876 4.752233 5.402220 42 H 5.814321 3.127748 5.824797 4.845487 2.128443 43 H 2.453396 6.810737 11.099990 6.152571 6.675054 44 H 8.044168 6.173561 6.755966 4.637682 3.129480 45 H 4.442692 8.712115 12.664286 7.040844 8.069501 46 H 4.894762 7.377747 10.103990 3.874546 5.876779 47 H 6.784174 10.854096 14.514236 8.489847 9.715348 48 H 7.107568 9.835911 12.359829 6.139574 8.008408 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973445 2.255308 0.000000 9 N 7.611103 10.680501 12.748249 0.000000 10 C 3.200167 2.981605 4.423334 10.324805 0.000000 11 C 2.490237 4.472458 5.863313 10.042293 1.558598 12 C 3.541240 2.429311 3.603096 10.334467 1.548933 13 C 4.650008 3.362073 4.201282 11.772541 1.536013 14 C 3.032871 5.406408 6.925545 10.122327 2.553261 15 C 1.296655 4.929667 6.483988 8.868017 2.546134 16 C 5.507935 4.198665 4.377094 12.877838 2.574838 17 C 5.473215 3.653245 4.519135 12.161083 2.547702 18 C 1.378990 6.022144 7.793615 6.865179 4.407849 19 C 6.840795 5.094331 4.849002 14.176876 3.864532 20 C 6.812754 4.642364 4.977032 13.517858 3.841983 21 C 6.040690 2.199887 1.322736 12.280519 3.533173 22 C 2.313652 6.499045 7.976492 7.768101 4.789623 23 C 7.379225 5.254935 5.111205 14.443806 4.328870 24 C 2.457147 6.729923 8.657658 5.389701 5.510399 25 C 6.436824 1.322013 1.355126 11.784966 4.084814 26 C 3.735485 7.964113 9.807331 4.831772 6.813835 27 C 2.838221 6.450267 8.552875 4.833432 5.537748 28 C 4.872694 8.807830 10.731220 3.509083 7.905311 29 C 4.220974 7.461110 9.593782 3.510731 6.830956 30 C 5.068040 8.584756 10.634979 2.595290 7.914013 31 C 6.469443 9.714133 11.780075 1.159791 9.235008 32 H 3.327487 4.962626 5.977131 10.938245 2.141368 33 H 2.951512 2.718517 4.199878 9.345443 2.163480 34 H 3.976334 3.304518 3.917399 10.975227 2.197461 35 H 2.803745 5.331251 7.108123 9.337660 2.827467 36 H 4.066462 5.510933 6.830771 11.083737 2.770461 37 H 3.275005 6.411627 7.883262 10.192338 3.500292 38 H 3.764313 1.996881 4.087494 9.635980 1.934685 39 H 5.242346 3.554714 4.842240 11.456418 2.710668 40 H 7.576876 5.913974 5.370735 15.019896 4.726425 41 H 7.552461 5.229935 5.584466 13.925191 4.710795 42 H 6.364414 3.227649 2.151826 12.875927 3.923148 43 H 3.355993 7.346572 8.722848 7.733441 5.805888 44 H 7.160239 2.101064 2.149709 11.985157 4.924155 45 H 4.091049 8.422567 10.118521 5.633873 7.122923 46 H 2.466987 5.636350 7.805939 5.652138 4.732975 47 H 5.836141 9.788908 11.652522 3.490273 8.894229 48 H 4.853327 7.544889 9.732612 3.492902 7.142990 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526139 2.528857 0.000000 14 C 1.532108 3.909785 3.078683 0.000000 15 C 1.507282 2.896299 3.869161 2.494555 0.000000 16 C 3.170518 3.086915 1.393642 3.849597 4.491624 17 C 3.561994 3.642067 1.394809 3.622543 4.909164 18 C 3.672098 4.400835 5.887070 4.292264 2.217466 19 C 4.449651 4.387732 2.448793 4.871451 5.830573 20 C 4.739871 4.801614 2.438290 4.685722 6.164761 21 C 4.828276 2.528848 3.454648 6.032434 5.409216 22 C 3.915572 4.543235 6.178603 4.770855 2.436467 23 C 5.074376 5.076024 2.792960 5.197886 6.527214 24 C 4.939032 5.509501 7.016593 5.349851 3.585024 25 C 5.612306 3.474089 4.081523 6.530623 6.170596 26 C 6.159473 6.689292 8.322424 6.587474 4.722757 27 C 5.220299 5.693068 7.001635 5.434528 4.122915 28 C 7.352152 7.800781 9.418734 7.671465 5.972008 29 C 6.581485 6.962021 8.269263 6.702068 5.507727 30 C 7.534774 7.920667 9.396828 7.722597 6.301283 31 C 8.915409 9.243616 10.698147 9.036387 7.718566 32 H 1.093615 2.824079 2.632003 2.150820 2.110657 33 H 2.842606 1.091717 3.462005 4.179845 2.621740 34 H 2.744583 1.089074 2.865158 4.224253 3.062789 35 H 2.166129 4.185478 3.545723 1.090457 2.752212 36 H 2.171153 4.246273 2.708456 1.092590 3.446977 37 H 2.164007 4.705902 4.020409 1.092514 2.726579 38 H 3.223503 2.422066 2.716981 3.776155 3.753191 39 H 3.745537 3.883463 2.129415 3.619043 4.932953 40 H 5.164529 5.067019 3.424223 5.655729 6.474250 41 H 5.619647 5.710775 3.422446 5.384849 7.020064 42 H 4.984790 2.864844 3.749546 6.270963 5.561884 43 H 4.950748 5.414071 7.177979 5.814498 3.496236 44 H 6.468164 4.457167 4.879817 7.254325 7.021537 45 H 6.339658 6.909351 8.604581 6.862848 4.847285 46 H 4.573988 5.045123 6.138837 4.715866 3.720037 47 H 8.288860 8.727525 10.410896 8.628906 6.866780 48 H 7.047616 7.361099 8.504303 7.054852 6.140463 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627320 6.793873 0.000000 19 C 1.383766 2.782775 7.989008 0.000000 20 C 2.755651 1.390561 8.132486 2.424203 0.000000 21 C 3.501169 4.154192 6.828294 4.223131 4.787192 22 C 6.651582 7.277223 1.367456 8.006425 8.546609 23 C 2.365129 2.384412 8.632648 1.386067 1.385038 24 C 7.895901 7.766025 1.475714 9.249707 9.138941 25 C 4.674015 4.182138 7.305877 5.286752 4.844208 26 C 9.120009 9.130663 2.510378 10.485514 10.497982 27 C 8.066272 7.523125 2.483068 9.373290 8.901614 28 C 10.307865 10.118171 3.780684 11.666217 11.498525 29 C 9.384176 8.687922 3.762728 10.673073 10.054900 30 C 10.427975 9.922266 4.269925 11.753244 11.299913 31 C 11.775243 11.141319 5.705400 13.085549 12.508577 32 H 2.753714 3.842857 4.310540 3.981007 4.812579 33 H 4.137416 4.473399 3.607837 5.461299 5.725704 34 H 2.924676 4.164672 4.682066 4.205552 5.163162 35 H 4.574998 3.832659 4.105454 5.597506 4.991571 36 H 3.392026 2.997366 5.355264 4.177808 3.849493 37 H 4.569208 4.624484 4.322824 5.536293 5.579593 38 H 3.998258 2.880378 4.907311 5.047629 4.194122 39 H 3.349862 1.083013 6.583156 3.865743 2.146276 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838671 2.163407 8.899494 3.399195 1.083097 42 H 3.400878 4.638263 7.077439 4.050026 5.152010 43 H 7.568311 8.314304 2.211831 8.912787 9.570706 44 H 5.558717 4.721637 8.034112 6.054351 5.274925 45 H 9.259408 9.532730 2.740652 10.625322 10.872730 46 H 7.287501 6.550991 2.670796 8.552464 7.921225 47 H 11.248283 11.153820 4.655689 12.614245 12.531878 48 H 9.708711 8.758019 4.630041 10.943838 10.092810 21 22 23 24 25 21 C 0.000000 22 C 6.877842 0.000000 23 C 4.794267 8.840257 0.000000 24 C 7.829276 2.538727 9.780062 0.000000 25 C 2.089988 7.711101 5.337748 8.006616 0.000000 26 C 8.953645 3.033746 11.087595 1.400236 9.207966 27 C 7.896464 3.763309 9.716023 1.400045 7.711836 28 C 9.981792 4.413860 12.185017 2.421471 10.024118 29 C 9.042051 4.946624 10.945722 2.421407 8.664173 30 C 10.022852 5.209759 12.122482 2.794413 9.778698 31 C 11.253636 6.621343 13.393868 4.229911 10.857556 32 H 4.831869 4.222490 4.841613 5.693524 5.970054 33 H 3.241121 3.836214 6.112122 4.600701 3.883503 34 H 2.645702 4.504019 5.151874 5.938427 4.135602 35 H 6.340312 4.877255 5.743021 4.911770 6.511216 36 H 6.021301 5.792499 4.343447 6.409684 6.494507 37 H 6.910454 4.659527 5.958476 5.393184 7.551623 38 H 3.708022 5.652610 5.092798 5.579114 3.189912 39 H 4.607728 7.257086 3.370056 7.384748 4.200483 40 H 4.708889 8.511672 2.161045 9.969476 6.012564 41 H 5.595772 9.416794 2.143682 9.809139 5.324038 42 H 1.080353 6.922737 4.874993 8.198071 3.149381 43 H 7.616038 1.079835 9.810064 2.943341 8.514832 44 H 3.134031 8.550240 5.900660 8.599085 1.080329 45 H 9.170688 2.746978 11.342245 2.161770 9.649786 46 H 7.207685 4.023309 8.800266 2.145806 6.904727 47 H 10.882049 5.078149 13.181359 3.404476 10.986338 48 H 9.309465 5.884890 11.086375 3.404585 8.693309 26 27 28 29 30 26 C 0.000000 27 C 2.413319 0.000000 28 C 1.385546 2.788240 0.000000 29 C 2.787869 1.385985 2.425251 0.000000 30 C 2.408260 2.408419 1.399679 1.399144 0.000000 31 C 3.720338 3.721331 2.454063 2.454857 1.435499 32 H 6.805339 6.145135 8.074210 7.523549 8.389464 33 H 5.741905 4.807013 6.813753 6.044034 6.944288 34 H 7.004661 6.341892 8.210392 7.650901 8.496073 35 H 6.206928 4.750948 7.156652 5.931177 7.039569 36 H 7.668250 6.413810 8.735282 7.651673 8.729682 37 H 6.494773 5.649413 7.607896 6.896016 7.784583 38 H 6.938073 5.164325 7.776987 6.238482 7.474530 39 H 8.777676 6.964110 9.657502 8.036319 9.329497 40 H 11.147381 10.200555 12.376797 11.527552 12.552407 41 H 11.190837 9.444731 12.118780 10.519531 11.815021 42 H 9.254291 8.431657 10.365028 9.635244 10.539062 43 H 2.931811 4.299611 4.260700 5.300758 5.285355 44 H 9.803838 8.154015 10.512547 8.986968 10.140320 45 H 1.084404 3.401712 2.132165 3.872104 3.385414 46 H 3.391588 1.083546 3.871722 2.147189 3.394387 47 H 2.147331 3.872226 1.084007 3.406957 2.156695 48 H 3.871945 2.147902 3.406931 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257913 3.317146 0.000000 34 H 9.859965 2.596386 1.778835 0.000000 35 H 8.288796 3.058565 4.272312 4.725600 0.000000 36 H 10.016821 2.494699 4.740903 4.534346 1.776170 37 H 9.103433 2.476307 4.895690 4.856773 1.774557 38 H 8.640468 4.034844 2.565197 3.477637 3.474092 39 H 10.479677 4.295673 4.508390 4.620565 3.509681 40 H 13.911379 4.513909 6.141290 4.680240 6.475792 41 H 12.960225 5.787056 6.573647 6.163886 5.544919 42 H 11.818332 4.753972 3.635546 2.542192 6.738448 43 H 6.625745 5.158467 4.667458 5.278400 5.935413 44 H 11.123720 6.907362 4.773285 5.187205 7.119088 45 H 4.584179 6.831595 6.000190 7.059314 6.641191 46 H 4.599204 5.581969 4.260968 5.806732 3.945593 47 H 2.674588 8.949783 7.729807 9.069357 8.157962 48 H 2.675618 8.054476 6.494000 8.154215 6.175060 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974353 4.811598 0.000000 39 H 3.131721 4.675450 2.403571 0.000000 40 H 4.990412 6.194779 6.024034 4.948078 0.000000 41 H 4.508963 6.276584 4.742848 2.495746 4.297129 42 H 6.247703 7.042036 4.524316 5.262432 4.303701 43 H 6.831705 5.626775 6.640868 8.315169 9.350515 44 H 7.181764 8.308153 3.714366 4.576934 6.810722 45 H 7.950914 6.659723 7.492125 9.290203 11.199521 46 H 5.617967 5.090213 4.205222 5.936259 9.431944 47 H 9.704981 8.495751 8.823717 10.718783 13.287681 48 H 7.919662 7.341722 6.292750 8.001141 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050881 0.000000 43 H 10.459965 7.592947 0.000000 44 H 5.556151 4.165022 9.356895 0.000000 45 H 11.634935 9.349198 2.297790 10.327231 0.000000 46 H 8.420645 7.811878 4.764468 7.317349 4.293871 47 H 13.172273 11.218809 4.718805 11.484723 2.456192 48 H 10.454762 9.996459 6.316733 8.892849 4.956149 46 47 48 46 H 0.000000 47 H 4.955713 0.000000 48 H 2.480037 4.301460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628125 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622617169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201176353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000000 0.000004 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000869 -0.000002836 -0.000001268 2 9 0.000000717 -0.000001696 0.000000249 3 9 -0.000000414 0.000001568 -0.000000045 4 8 -0.000000570 0.000002161 0.000000840 5 7 0.000000134 0.000000737 0.000002949 6 7 -0.000000987 0.000000084 -0.000000940 7 7 -0.000000896 0.000000080 0.000003068 8 7 0.000000619 -0.000001066 0.000004202 9 7 -0.000000470 0.000001420 -0.000000118 10 6 -0.000000156 -0.000000263 -0.000000409 11 6 0.000000338 -0.000000298 -0.000001852 12 6 -0.000000387 -0.000001499 0.000001040 13 6 0.000000156 0.000000086 0.000001505 14 6 -0.000000324 0.000001648 -0.000001529 15 6 0.000000449 -0.000001398 -0.000002456 16 6 0.000000624 -0.000000354 -0.000001720 17 6 -0.000000332 0.000001888 -0.000000075 18 6 0.000001740 -0.000001402 -0.000000557 19 6 -0.000001188 -0.000000266 -0.000000964 20 6 -0.000000082 0.000002219 0.000000206 21 6 -0.000000389 -0.000001876 0.000003725 22 6 -0.000000269 -0.000002130 -0.000002398 23 6 0.000000158 0.000000716 0.000001075 24 6 -0.000000354 -0.000000841 -0.000001498 25 6 0.000001208 0.000000792 0.000002964 26 6 -0.000000745 -0.000001220 -0.000001745 27 6 -0.000000075 0.000000262 0.000000935 28 6 0.000000564 -0.000000170 -0.000002339 29 6 0.000000100 0.000001462 -0.000000440 30 6 -0.000000445 0.000000023 0.000000168 31 6 0.000000696 0.000001609 -0.000000246 32 1 -0.000000153 -0.000001256 -0.000001647 33 1 0.000000150 -0.000001052 0.000000897 34 1 0.000000366 -0.000001914 0.000001004 35 1 -0.000000302 0.000001620 -0.000002081 36 1 -0.000000487 0.000001256 -0.000002607 37 1 0.000000088 0.000000395 -0.000003581 38 1 0.000000382 0.000001236 0.000001383 39 1 -0.000000678 0.000002566 0.000000324 40 1 0.000000341 -0.000000941 -0.000000386 41 1 -0.000000298 0.000003208 0.000000673 42 1 0.000000491 -0.000002624 0.000003092 43 1 0.000000302 -0.000003323 -0.000001510 44 1 -0.000000329 0.000001315 0.000005010 45 1 0.000000364 -0.000002213 -0.000001605 46 1 -0.000000395 0.000001329 -0.000000369 47 1 0.000000075 -0.000001257 -0.000001378 48 1 -0.000000204 0.000002214 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005010 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001135 RMS 0.000000300 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 29 30 31 33 35 36 39 40 42 44 46 50 51 53 55 DE= 1.02D-10 DEPred=-7.27D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00113 0.00325 0.00448 0.00557 Eigenvalues --- 0.00649 0.00935 0.01132 0.01345 0.01533 Eigenvalues --- 0.01591 0.01841 0.01957 0.02055 0.02100 Eigenvalues --- 0.02150 0.02160 0.02184 0.02194 0.02201 Eigenvalues --- 0.02206 0.02211 0.02218 0.02246 0.02258 Eigenvalues --- 0.02276 0.02284 0.02300 0.02322 0.02437 Eigenvalues --- 0.02508 0.02729 0.02935 0.03448 0.03858 Eigenvalues --- 0.04872 0.05185 0.05246 0.05579 0.05622 Eigenvalues --- 0.05679 0.05891 0.06545 0.06671 0.07050 Eigenvalues --- 0.07449 0.08208 0.08319 0.09305 0.11959 Eigenvalues --- 0.13710 0.15003 0.15097 0.15648 0.15874 Eigenvalues --- 0.15997 0.16000 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16072 0.16114 0.16325 0.16475 Eigenvalues --- 0.17560 0.19149 0.20234 0.21876 0.21979 Eigenvalues --- 0.22445 0.22803 0.23093 0.23781 0.24018 Eigenvalues --- 0.24220 0.24574 0.24830 0.24940 0.25080 Eigenvalues --- 0.25358 0.25676 0.25828 0.26477 0.27040 Eigenvalues --- 0.28450 0.29011 0.29948 0.30823 0.31516 Eigenvalues --- 0.32141 0.33027 0.33757 0.34462 0.34518 Eigenvalues --- 0.34574 0.34686 0.34800 0.34828 0.34955 Eigenvalues --- 0.35422 0.35484 0.35520 0.35565 0.35654 Eigenvalues --- 0.35727 0.35876 0.35980 0.36061 0.36273 Eigenvalues --- 0.36838 0.40659 0.41821 0.42156 0.42536 Eigenvalues --- 0.43048 0.43289 0.44601 0.45741 0.46480 Eigenvalues --- 0.46724 0.46774 0.47256 0.47746 0.47862 Eigenvalues --- 0.48007 0.48860 0.49797 0.51165 0.52019 Eigenvalues --- 0.52756 0.53809 0.55067 0.56111 0.61179 Eigenvalues --- 0.63533 0.65207 1.27853 Eigenvalue 1 is 3.54D-06 Eigenvector: D92 D91 D90 D89 D15 1 0.38930 0.38291 0.37609 0.36970 0.27663 D14 D13 D19 D7 D5 1 0.27566 0.25988 -0.13921 -0.13193 -0.13121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.84533377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44990 0.55010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24320 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65661 0.00000 -0.00000 0.00000 -0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89527 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.145499D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710296 2.595264 2 9 0 -3.549846 -0.978257 1.772317 3 9 0 -6.993174 -0.952008 -1.392066 4 8 0 -0.814874 0.230116 -1.271328 5 7 0 -2.110124 2.017345 0.699250 6 7 0 1.553254 -1.056716 0.251092 7 7 0 -1.842839 2.724443 -0.423168 8 7 0 -3.649947 3.570788 0.627766 9 7 0 8.624550 1.003984 -1.667039 10 6 0 -1.512283 -0.225094 -0.138756 11 6 0 -0.879970 -1.585514 0.283935 12 6 0 -1.358440 0.815106 0.998570 13 6 0 -2.998289 -0.432520 -0.467529 14 6 0 -0.816994 -2.562785 -0.894338 15 6 0 0.486863 -1.414889 0.895943 16 6 0 -3.943201 -0.794325 0.490840 17 6 0 -3.470584 -0.256775 -1.768123 18 6 0 2.655288 -0.987981 1.077176 19 6 0 -5.286951 -0.974758 0.214085 20 6 0 -4.810320 -0.427860 -2.099025 21 6 0 -3.193803 2.528146 1.301904 22 6 0 2.412472 -1.306109 2.384758 23 6 0 -5.696808 -0.783867 -1.096165 24 6 0 3.949637 -0.574728 0.501318 25 6 0 -2.793070 3.643554 -0.419533 26 6 0 5.148121 -0.723154 1.210024 27 6 0 3.983986 -0.018742 -0.783136 28 6 0 6.352236 -0.316849 0.657972 29 6 0 5.183024 0.389029 -1.346150 30 6 0 6.372926 0.242751 -0.624804 31 6 0 7.618204 0.663577 -1.201738 32 1 0 -1.533994 -2.002957 1.054642 33 1 0 -0.303037 1.077074 1.095227 34 1 0 -1.721748 0.427234 1.949172 35 1 0 -0.154820 -2.176423 -1.669802 36 1 0 -1.811691 -2.712814 -1.320745 37 1 0 -0.436230 -3.529552 -0.556745 38 1 0 -1.005266 1.178575 -1.369878 39 1 0 -2.756036 0.014992 -2.535249 40 1 0 -5.984597 -1.252098 0.993824 41 1 0 -5.164877 -0.289040 -3.112986 42 1 0 -3.601875 2.117693 2.214136 43 1 0 3.096826 -1.312740 3.220018 44 1 0 -2.862590 4.390571 -1.196863 45 1 0 5.149732 -1.170970 2.197643 46 1 0 3.056695 0.090748 -1.332879 47 1 0 7.276216 -0.436388 1.212086 48 1 0 5.201990 0.821303 -2.340143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603175 4.266617 6.291533 0.000000 5 N 5.071045 3.492550 6.085626 2.958892 0.000000 6 N 2.560266 5.325590 8.703584 3.095437 4.803231 7 N 5.961667 4.630768 6.401640 2.828030 1.353237 8 N 7.154694 4.691890 5.976000 4.775384 2.188459 9 N 9.349832 12.805247 15.742135 9.479355 11.038996 10 C 3.851523 2.893289 5.669159 1.405815 2.467427 11 C 2.835542 3.116453 6.370367 2.391567 3.829668 12 C 3.661394 2.935489 6.370876 2.406266 1.449138 13 C 5.012191 2.370434 4.133248 2.419190 2.855179 14 C 3.922273 4.134036 6.402151 2.818230 5.018894 15 C 1.745966 4.153757 7.835828 3.016227 4.308510 16 C 5.231402 1.353050 3.587831 3.733785 3.362900 17 C 6.247528 3.614075 3.610181 2.745299 3.620830 18 C 2.535068 6.243957 9.959482 4.363629 5.646588 19 C 6.538406 2.333588 2.343382 4.863912 4.390933 20 C 7.394973 4.108410 2.353587 4.132990 4.593521 21 C 5.937407 3.555689 5.814136 4.190676 1.341070 22 C 1.716225 6.002650 10.141793 5.112995 5.860047 23 C 7.493173 3.588234 1.340296 4.989201 4.892301 24 C 3.982659 7.617120 11.111811 5.146903 6.593839 25 C 7.096605 5.170885 6.301260 4.036134 2.088695 26 C 4.708263 8.719855 12.419110 6.528640 7.775174 27 C 4.968182 8.013091 11.033577 4.830043 6.594034 28 C 6.082093 9.986514 13.516880 7.442368 8.778479 29 C 6.286812 9.373224 12.249910 6.000470 7.747586 30 C 6.761081 10.280976 13.441309 7.216829 8.767237 31 C 8.192486 11.673301 14.701657 8.444497 10.004339 32 H 2.777005 2.372494 6.074004 3.303617 4.076893 33 H 3.338419 3.901872 7.420360 2.565131 2.075204 34 H 3.336902 2.312709 6.391722 3.351552 2.059513 35 H 4.386462 4.980963 6.952656 2.527030 5.198395 36 H 4.789860 3.949292 5.472960 3.107559 5.152072 37 H 3.830236 4.650617 7.094717 3.845660 5.928534 38 H 5.213112 4.582598 6.355699 0.972386 2.491092 39 H 6.453390 4.491303 4.493917 2.326346 3.858576 40 H 6.945162 2.570809 2.607634 5.835573 5.078147 41 H 8.347628 5.191295 2.596876 4.752236 5.402229 42 H 5.814295 3.127749 5.824832 4.845491 2.128443 43 H 2.453393 6.810724 11.099980 6.152560 6.675033 44 H 8.044157 6.173546 6.755958 4.637680 3.129481 45 H 4.442694 8.712100 12.664285 7.040833 8.069451 46 H 4.894764 7.377764 10.103995 3.874566 5.876848 47 H 6.784173 10.854082 14.514233 8.489835 9.715306 48 H 7.107569 9.835923 12.359834 6.139586 8.008460 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973448 2.255305 0.000000 9 N 7.611105 10.680516 12.748251 0.000000 10 C 3.200171 2.981597 4.423334 10.324808 0.000000 11 C 2.490238 4.472453 5.863314 10.042295 1.558599 12 C 3.541243 2.429311 3.603094 10.334468 1.548933 13 C 4.650009 3.362059 4.201286 11.772542 1.536012 14 C 3.032875 5.406398 6.925543 10.122334 2.553259 15 C 1.296654 4.929669 6.483988 8.868019 2.546134 16 C 5.507935 4.198650 4.377095 12.877838 2.574836 17 C 5.473215 3.653234 4.519148 12.161085 2.547702 18 C 1.378992 6.022148 7.793609 6.865182 4.407849 19 C 6.840796 5.094318 4.849010 14.176878 3.864532 20 C 6.812752 4.642354 4.977051 13.517859 3.841982 21 C 6.040694 2.199888 1.322736 12.280519 3.533177 22 C 2.313651 6.499036 7.976470 7.768107 4.789616 23 C 7.379224 5.254925 5.111222 14.443808 4.328869 24 C 2.457147 6.729932 8.657654 5.389705 5.510400 25 C 6.436832 1.322012 1.355127 11.784975 4.084812 26 C 3.735489 7.964092 9.807292 4.831776 6.813828 27 C 2.838216 6.450313 8.552912 4.833434 5.537759 28 C 4.872697 8.807814 10.731184 3.509086 7.905305 29 C 4.220971 7.461154 9.593817 3.510731 6.830965 30 C 5.068042 8.584769 10.634978 2.595291 7.914016 31 C 6.469446 9.714149 11.780076 1.159790 9.235013 32 H 3.327486 4.962622 5.977133 10.938247 2.141370 33 H 2.951514 2.718518 4.199874 9.345440 2.163476 34 H 3.976333 3.304517 3.917397 10.975222 2.197464 35 H 2.803765 5.331228 7.108106 9.337683 2.827454 36 H 4.066472 5.510932 6.830779 11.083755 2.770469 37 H 3.274991 6.411618 7.883266 10.192322 3.500293 38 H 3.764319 1.996872 4.087494 9.635982 1.934687 39 H 5.242351 3.554706 4.842255 11.456423 2.710672 40 H 7.576875 5.913958 5.370738 15.019896 4.726423 41 H 7.552459 5.229926 5.584489 13.925191 4.710794 42 H 6.364414 3.227650 2.151829 12.875920 3.923154 43 H 3.355992 7.346560 8.722819 7.733451 5.805878 44 H 7.160251 2.101066 2.149709 11.985175 4.924153 45 H 4.091059 8.422526 10.118456 5.633875 7.122913 46 H 2.466976 5.636431 7.806014 5.652138 4.732996 47 H 5.836146 9.788875 11.652465 3.490277 8.894219 48 H 4.853321 7.544956 9.732674 3.492901 7.143004 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494557 0.000000 16 C 3.170517 3.086916 1.393641 3.849590 4.491623 17 C 3.561990 3.642070 1.394809 3.622530 4.909161 18 C 3.672101 4.400831 5.887070 4.292274 2.217468 19 C 4.449649 4.387736 2.448794 4.871442 5.830572 20 C 4.739865 4.801619 2.438290 4.685706 6.164756 21 C 4.828280 2.528849 3.454658 6.032435 5.409218 22 C 3.915572 4.543220 6.178595 4.770865 2.436467 23 C 5.074371 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509499 7.016592 5.349859 3.585024 25 C 5.612305 3.474090 4.081519 6.530617 6.170599 26 C 6.159479 6.689267 8.322418 6.587501 4.722761 27 C 5.220295 5.693092 7.001641 5.434512 4.122912 28 C 7.352158 7.800760 9.418729 7.671489 5.972012 29 C 6.581482 6.962041 8.269269 6.702056 5.507725 30 C 7.534777 7.920667 9.396830 7.722605 6.301285 31 C 8.915413 9.243617 10.698150 9.036397 7.718569 32 H 1.093616 2.824083 2.632003 2.150818 2.110657 33 H 2.842608 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865166 4.224256 3.062789 35 H 2.166127 4.185470 3.545699 1.090457 2.752225 36 H 2.171153 4.246278 2.708456 1.092591 3.446979 37 H 2.164008 4.705904 4.020412 1.092515 2.726573 38 H 3.223505 2.422063 2.716983 3.776156 3.753192 39 H 3.745536 3.883470 2.129417 3.619034 4.932954 40 H 5.164526 5.067020 3.424222 5.655721 6.474248 41 H 5.619639 5.710779 3.422445 5.384831 7.020058 42 H 4.984795 2.864844 3.749564 6.270968 5.561883 43 H 4.950747 5.414052 7.177968 5.814510 3.496236 44 H 6.468164 4.457168 4.879810 7.254319 7.021542 45 H 6.339671 6.909311 8.604574 6.862894 4.847295 46 H 4.573978 5.045173 6.138850 4.715827 3.720031 47 H 8.288867 8.727491 10.410887 8.628941 6.866784 48 H 7.047609 7.361133 8.504312 7.054826 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793872 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132484 2.424202 0.000000 21 C 3.501177 4.154210 6.828288 4.223145 4.787214 22 C 6.651574 7.277216 1.367455 8.006418 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895899 7.766024 1.475713 9.249706 9.138939 25 C 4.674008 4.182139 7.305878 5.286749 4.844213 26 C 9.120002 9.130659 2.510378 10.485510 10.497979 27 C 8.066278 7.523129 2.483067 9.373296 8.901616 28 C 10.307859 10.118169 3.780684 11.666214 11.498523 29 C 9.384181 8.687926 3.762728 10.673079 10.054903 30 C 10.427976 9.922268 4.269927 11.753246 11.299914 31 C 11.775245 11.141322 5.705403 13.085553 12.508580 32 H 2.753715 3.842855 4.310542 3.981006 4.812574 33 H 4.137417 4.473397 3.607833 5.461302 5.725703 34 H 2.924686 4.164682 4.682057 4.205565 5.163174 35 H 4.574976 3.832624 4.105483 5.597482 4.991532 36 H 3.392017 2.997365 5.355276 4.177795 3.849483 37 H 4.569218 4.624479 4.322819 5.536302 5.579587 38 H 3.998258 2.880385 4.907310 5.047633 4.194130 39 H 3.349861 1.083013 6.583160 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899492 3.399194 1.083096 42 H 3.400897 4.638289 7.077427 4.050054 5.152042 43 H 7.568299 8.314294 2.211831 8.912776 9.570695 44 H 5.558706 4.721633 8.034118 6.054342 5.274924 45 H 9.259399 9.532728 2.740653 10.625316 10.872728 46 H 7.287514 6.550999 2.670796 8.552475 7.921229 47 H 11.248272 11.153816 4.655688 12.614238 12.531875 48 H 9.708720 8.758025 4.630040 10.943847 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794288 8.840248 0.000000 24 C 7.829271 2.538727 9.780061 0.000000 25 C 2.089991 7.711088 5.337750 8.006620 0.000000 26 C 8.953607 3.033745 11.087591 1.400235 9.207937 27 C 7.896498 3.763311 9.716027 1.400043 7.711881 28 C 9.981759 4.413860 12.185014 2.421472 10.024093 29 C 9.042082 4.946628 10.945726 2.421407 8.664216 30 C 10.022851 5.209763 12.122484 2.794416 9.778706 31 C 11.253636 6.621348 13.393871 4.229916 10.857566 32 H 4.831874 4.222488 4.841609 5.693523 5.970054 33 H 3.241119 3.836201 6.112125 4.600696 3.883502 34 H 2.645701 4.503998 5.151887 5.938419 4.135602 35 H 6.340302 4.877283 5.742988 4.911797 6.511196 36 H 6.021311 5.792506 4.343433 6.409697 6.494513 37 H 6.910462 4.659532 5.958477 5.393172 7.551620 38 H 3.708026 5.652599 5.092804 5.579114 3.189909 39 H 4.607746 7.257083 3.370056 7.384752 4.200487 40 H 4.708896 8.511662 2.161045 9.969473 6.012556 41 H 5.595796 9.416785 2.143682 9.809137 5.324045 42 H 1.080353 6.922709 4.875026 8.198061 3.149385 43 H 7.616008 1.079835 9.810053 2.943344 8.514814 44 H 3.134033 8.550231 5.900655 8.599096 1.080329 45 H 9.170626 2.746974 11.342242 2.161770 9.649733 46 H 7.207753 4.023314 8.800273 2.145806 6.904809 47 H 10.881995 5.078146 13.181355 3.404476 10.986292 48 H 9.309519 5.884894 11.086381 3.404585 8.693379 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408420 1.399677 1.399144 0.000000 31 C 3.720340 3.721334 2.454064 2.454859 1.435501 32 H 6.805343 6.145131 8.074214 7.523545 8.389466 33 H 5.741874 4.807038 6.813726 6.044054 6.944284 34 H 7.004630 6.341908 8.210365 7.650915 8.496067 35 H 6.206977 4.750944 7.156698 5.931178 7.039595 36 H 7.668280 6.413807 8.735312 7.651674 8.729700 37 H 6.494791 5.649367 7.607908 6.895974 7.784569 38 H 6.938057 5.164346 7.776973 6.238500 7.474532 39 H 8.777678 6.964118 9.657505 8.036326 9.329503 40 H 11.147374 10.200559 12.376791 11.527556 12.552407 41 H 11.190835 9.444731 12.118778 10.519531 11.815022 42 H 9.254246 8.431683 10.364988 9.635267 10.539054 43 H 2.931807 4.299618 4.260701 5.300767 5.285361 44 H 9.803815 8.154068 10.512528 8.987021 10.140337 45 H 1.084404 3.401710 2.132165 3.872102 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872223 1.084007 3.406954 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257910 3.317151 0.000000 34 H 9.859960 2.596394 1.778836 0.000000 35 H 8.288822 3.058563 4.272306 4.725597 0.000000 36 H 10.016841 2.494690 4.740908 4.534352 1.776170 37 H 9.103420 2.476317 4.895687 4.856782 1.774556 38 H 8.640471 4.034848 2.565185 3.477636 3.474079 39 H 10.479684 4.295675 4.508390 4.620576 3.509647 40 H 13.911381 4.513907 6.141291 4.680249 6.475770 41 H 12.960228 5.787050 6.573645 6.163897 5.544877 42 H 11.818326 4.753978 3.635544 2.542191 6.738442 43 H 6.625753 5.158464 4.667442 5.278373 5.935444 44 H 11.123739 6.907362 4.773286 5.187206 7.119066 45 H 4.584180 6.831606 6.000142 7.059266 6.641260 46 H 4.599206 5.581961 4.261025 5.806772 3.945556 47 H 2.674588 8.949789 7.729766 9.069316 8.158020 48 H 2.675619 8.054470 6.494036 8.154242 6.175040 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811595 0.000000 39 H 3.131730 4.675443 2.403583 0.000000 40 H 4.990398 6.194791 6.024035 4.948078 0.000000 41 H 4.508954 6.276574 4.742855 2.495742 4.297129 42 H 6.247715 7.042049 4.524321 5.262457 4.303722 43 H 6.831711 5.626782 6.640855 8.315165 9.350501 44 H 7.181770 8.308148 3.714365 4.576934 6.810709 45 H 7.950959 6.659770 7.492101 9.290207 11.199511 46 H 5.617944 5.090136 4.205267 5.936268 9.431954 47 H 9.705019 8.495778 8.823695 10.718785 13.287670 48 H 7.919651 7.341660 6.292781 8.001149 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050915 0.000000 43 H 10.459954 7.592909 0.000000 44 H 5.556150 4.165025 9.356882 0.000000 45 H 11.634936 9.349128 2.297775 10.327184 0.000000 46 H 8.420645 7.811938 4.764479 7.317439 4.293870 47 H 13.172272 11.218747 4.718801 11.484684 2.456189 48 H 10.454763 9.996505 6.316743 8.892931 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625846173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204405447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3554 802. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3340 2795. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000463 -0.000003046 -0.000001441 2 9 0.000000333 -0.000001680 -0.000000651 3 9 0.000000098 0.000001390 0.000000144 4 8 -0.000000623 0.000001189 0.000000080 5 7 0.000000735 -0.000001096 0.000002469 6 7 0.000000116 -0.000000107 -0.000001499 7 7 0.000000472 0.000000558 0.000003426 8 7 -0.000000430 -0.000000018 0.000004503 9 7 0.000000277 0.000001783 -0.000000241 10 6 0.000000425 0.000000186 0.000000029 11 6 -0.000000030 -0.000000431 -0.000001048 12 6 -0.000000371 -0.000000889 0.000001241 13 6 0.000000172 0.000000331 0.000000239 14 6 -0.000000012 0.000000829 -0.000002469 15 6 0.000000280 -0.000000773 -0.000001619 16 6 -0.000000338 -0.000000653 0.000000122 17 6 -0.000000614 0.000001695 -0.000000154 18 6 -0.000000111 -0.000001493 -0.000001443 19 6 0.000000420 -0.000000279 0.000000074 20 6 -0.000000067 0.000002318 0.000000331 21 6 0.000000192 -0.000001083 0.000002870 22 6 0.000000176 -0.000002275 -0.000001466 23 6 -0.000000593 0.000001252 -0.000000113 24 6 0.000000012 -0.000000483 -0.000000961 25 6 -0.000000482 -0.000000036 0.000004161 26 6 0.000000372 -0.000001322 -0.000001015 27 6 0.000000011 0.000000730 -0.000000922 28 6 0.000000362 -0.000000864 -0.000000757 29 6 -0.000000321 0.000001413 -0.000000445 30 6 0.000000119 0.000000713 -0.000000760 31 6 -0.000001089 0.000000831 0.000000056 32 1 0.000000049 -0.000000858 -0.000001946 33 1 0.000000001 -0.000001098 0.000001187 34 1 0.000000339 -0.000002165 0.000000945 35 1 -0.000000195 0.000001718 -0.000002184 36 1 -0.000000199 0.000001407 -0.000002384 37 1 -0.000000183 0.000000632 -0.000003351 38 1 0.000000007 0.000001219 0.000001610 39 1 -0.000000242 0.000002598 0.000000515 40 1 0.000000088 -0.000001035 -0.000000348 41 1 -0.000000454 0.000003190 0.000000486 42 1 0.000000506 -0.000002257 0.000002669 43 1 0.000000388 -0.000003355 -0.000001598 44 1 -0.000000066 0.000001181 0.000004956 45 1 0.000000348 -0.000002199 -0.000002011 46 1 -0.000000094 0.000001374 -0.000000153 47 1 0.000000120 -0.000001375 -0.000001383 48 1 -0.000000370 0.000002334 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004956 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000138 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 19 55 56 DE= -2.27D-11 DEPred=-1.15D-10 R= 1.98D-01 Trust test= 1.98D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00055 0.00237 0.00352 0.00414 Eigenvalues --- 0.00605 0.00685 0.01000 0.01332 0.01431 Eigenvalues --- 0.01549 0.01838 0.01910 0.02025 0.02100 Eigenvalues --- 0.02139 0.02149 0.02173 0.02186 0.02201 Eigenvalues --- 0.02205 0.02208 0.02214 0.02243 0.02259 Eigenvalues --- 0.02275 0.02283 0.02291 0.02338 0.02441 Eigenvalues --- 0.02515 0.02682 0.02863 0.03384 0.03871 Eigenvalues --- 0.04555 0.04917 0.05347 0.05535 0.05623 Eigenvalues --- 0.05674 0.05867 0.06465 0.06645 0.07077 Eigenvalues --- 0.07750 0.08118 0.08291 0.09140 0.11710 Eigenvalues --- 0.12578 0.14123 0.15129 0.15563 0.15852 Eigenvalues --- 0.15992 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16078 0.16118 0.16232 0.16662 Eigenvalues --- 0.17281 0.18716 0.20048 0.21285 0.21956 Eigenvalues --- 0.22235 0.22773 0.22887 0.23516 0.23989 Eigenvalues --- 0.24100 0.24200 0.24544 0.24830 0.25023 Eigenvalues --- 0.25059 0.25575 0.25815 0.26343 0.26850 Eigenvalues --- 0.27624 0.28940 0.29415 0.29576 0.31493 Eigenvalues --- 0.31986 0.32420 0.32676 0.33310 0.34512 Eigenvalues --- 0.34554 0.34619 0.34696 0.34863 0.35007 Eigenvalues --- 0.35460 0.35490 0.35502 0.35563 0.35625 Eigenvalues --- 0.35659 0.35745 0.35945 0.35990 0.36053 Eigenvalues --- 0.36349 0.40148 0.40903 0.42059 0.42438 Eigenvalues --- 0.42681 0.43272 0.44041 0.45684 0.46299 Eigenvalues --- 0.46493 0.46672 0.47100 0.47393 0.47761 Eigenvalues --- 0.47925 0.48951 0.49034 0.49850 0.51907 Eigenvalues --- 0.52510 0.53460 0.54352 0.56063 0.59310 Eigenvalues --- 0.61781 0.64802 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.11365654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13566193D-04 Quartic linear search produced a step of -0.49645. Iteration 1 RMS(Cart)= 0.00079964 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29939 R2 3.24319 -0.00000 0.00000 0.00002 0.00002 3.24322 R3 2.55689 -0.00000 -0.00000 0.00001 0.00001 2.55690 R4 2.53279 -0.00000 -0.00000 -0.00012 -0.00012 2.53267 R5 2.65661 -0.00000 0.00000 -0.00003 -0.00003 2.65657 R6 1.83754 -0.00000 0.00000 0.00001 0.00001 1.83755 R7 2.55725 -0.00000 0.00000 0.00004 0.00004 2.55729 R8 2.73847 -0.00000 -0.00000 -0.00003 -0.00003 2.73844 R9 2.53426 0.00000 0.00000 0.00005 0.00005 2.53430 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00004 -0.00004 2.60588 R12 2.49824 0.00000 0.00000 -0.00003 -0.00003 2.49821 R13 2.49961 0.00000 0.00000 0.00003 0.00003 2.49964 R14 2.56082 0.00000 -0.00000 0.00003 0.00003 2.56085 R15 2.19169 0.00000 0.00000 0.00001 0.00001 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00003 -0.00003 2.94529 R17 2.92706 0.00000 0.00000 0.00011 0.00011 2.92717 R18 2.90264 -0.00000 0.00000 0.00003 0.00003 2.90268 R19 2.89526 -0.00000 0.00000 0.00002 0.00002 2.89529 R20 2.84835 0.00000 -0.00000 0.00004 0.00004 2.84839 R21 2.06663 -0.00000 -0.00000 -0.00001 -0.00001 2.06662 R22 2.06305 -0.00000 -0.00000 -0.00002 -0.00002 2.06303 R23 2.05805 0.00000 0.00000 0.00003 0.00003 2.05808 R24 2.63360 0.00000 0.00000 0.00006 0.00006 2.63366 R25 2.63581 0.00000 -0.00000 0.00001 0.00001 2.63582 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 -0.00000 0.00001 0.00001 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00001 -0.00001 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00008 -0.00008 2.61486 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00001 0.00001 2.04661 R32 2.58412 0.00000 0.00000 0.00001 0.00001 2.58413 R33 2.78869 0.00000 0.00000 0.00004 0.00004 2.78873 R34 2.61928 0.00000 0.00000 0.00006 0.00007 2.61935 R35 2.04547 0.00000 0.00000 0.00001 0.00001 2.04547 R36 2.61734 0.00000 -0.00000 -0.00002 -0.00002 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00003 0.00002 2.04160 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00001 0.00001 2.64607 R41 2.64570 0.00000 0.00000 0.00003 0.00003 2.64573 R42 2.04153 -0.00000 0.00000 0.00002 0.00002 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00001 -0.00001 2.61829 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00001 2.04922 R45 2.61913 -0.00000 -0.00000 -0.00003 -0.00003 2.61910 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64501 0.00000 0.00000 0.00001 0.00001 2.64502 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00002 -0.00002 2.71268 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00001 0.00001 1.87587 A3 2.09713 0.00000 0.00000 0.00010 0.00010 2.09723 A4 1.91061 -0.00000 -0.00000 -0.00006 -0.00006 1.91055 A5 2.26833 0.00000 0.00000 -0.00009 -0.00009 2.26824 A6 1.95314 -0.00000 -0.00000 0.00001 0.00001 1.95314 A7 1.79161 -0.00000 -0.00000 0.00015 0.00015 1.79176 A8 1.79072 -0.00000 -0.00000 0.00014 0.00013 1.79085 A9 1.87534 0.00000 -0.00000 0.00009 0.00009 1.87544 A10 1.90162 0.00000 0.00000 0.00006 0.00006 1.90168 A11 1.92968 -0.00000 -0.00000 0.00006 0.00005 1.92973 A12 1.92489 -0.00000 -0.00000 -0.00008 -0.00008 1.92481 A13 1.90992 -0.00000 0.00000 -0.00012 -0.00012 1.90980 A14 1.92191 0.00000 -0.00000 -0.00001 -0.00001 1.92190 A15 1.94428 -0.00000 0.00000 0.00005 0.00005 1.94434 A16 1.95973 0.00000 0.00000 0.00007 0.00007 1.95980 A17 1.85634 -0.00000 -0.00000 -0.00011 -0.00011 1.85622 A18 1.92537 -0.00000 -0.00000 -0.00012 -0.00012 1.92525 A19 1.89978 0.00000 0.00000 0.00004 0.00004 1.89982 A20 1.87484 0.00000 0.00000 0.00007 0.00007 1.87491 A21 1.93260 0.00000 0.00000 0.00007 0.00007 1.93267 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89724 A23 1.87834 0.00000 0.00000 0.00009 0.00009 1.87843 A24 1.89882 -0.00000 0.00000 -0.00011 -0.00011 1.89871 A25 1.94830 -0.00000 -0.00000 -0.00006 -0.00006 1.94824 A26 1.90782 0.00000 -0.00000 0.00002 0.00001 1.90783 A27 2.14577 -0.00000 -0.00000 -0.00004 -0.00004 2.14573 A28 2.10616 0.00000 -0.00000 0.00005 0.00005 2.10621 A29 2.03125 0.00000 0.00000 -0.00001 -0.00001 2.03124 A30 1.92395 0.00000 -0.00000 -0.00008 -0.00008 1.92387 A31 1.92869 -0.00000 -0.00000 0.00002 0.00001 1.92871 A32 1.91891 -0.00000 -0.00000 -0.00005 -0.00005 1.91886 A33 1.90070 0.00000 0.00000 0.00002 0.00002 1.90072 A34 1.89826 0.00000 0.00000 0.00008 0.00008 1.89834 A35 1.89271 0.00000 0.00000 0.00002 0.00002 1.89273 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00008 0.00008 2.11397 A38 2.18355 0.00000 -0.00000 -0.00007 -0.00008 2.18348 A39 2.08229 -0.00000 0.00000 -0.00006 -0.00006 2.08223 A40 2.04205 0.00000 0.00000 0.00007 0.00007 2.04212 A41 2.15883 0.00000 -0.00000 -0.00001 -0.00001 2.15882 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00005 -0.00005 2.05856 A44 2.09207 0.00000 0.00000 0.00005 0.00005 2.09212 A45 2.00349 0.00000 0.00000 0.00001 0.00001 2.00350 A46 2.07275 -0.00000 0.00000 -0.00005 -0.00005 2.07269 A47 2.20686 -0.00000 -0.00000 0.00005 0.00004 2.20690 A48 2.04682 -0.00000 0.00000 0.00003 0.00003 2.04685 A49 2.11207 0.00000 0.00000 0.00008 0.00008 2.11214 A50 2.12430 -0.00000 -0.00000 -0.00011 -0.00011 2.12419 A51 2.06687 -0.00000 -0.00000 0.00002 0.00002 2.06689 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 -0.00000 -0.00002 -0.00002 2.09584 A54 1.92823 0.00000 0.00000 -0.00006 -0.00006 1.92817 A55 2.14119 -0.00000 0.00000 -0.00005 -0.00005 2.14114 A56 2.21375 -0.00000 -0.00000 0.00011 0.00011 2.21386 A57 1.92119 0.00000 -0.00000 -0.00001 -0.00001 1.92118 A58 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 -0.00000 0.00001 0.00001 2.25048 A60 2.06852 -0.00000 -0.00000 -0.00002 -0.00002 2.06850 A61 2.08456 -0.00000 0.00000 0.00006 0.00006 2.08462 A62 2.13011 0.00000 0.00000 -0.00003 -0.00003 2.13007 A63 2.12179 -0.00000 -0.00000 0.00002 0.00002 2.12182 A64 2.08373 -0.00000 -0.00000 -0.00004 -0.00004 2.08368 A65 2.07766 0.00000 0.00000 0.00002 0.00002 2.07769 A66 2.00346 0.00000 0.00000 -0.00016 -0.00016 2.00330 A67 2.12353 -0.00000 -0.00000 0.00005 0.00005 2.12358 A68 2.15618 -0.00000 0.00000 0.00011 0.00011 2.15629 A69 2.10725 -0.00000 -0.00000 -0.00001 -0.00001 2.10724 A70 2.10134 0.00000 -0.00000 -0.00001 -0.00001 2.10133 A71 2.07451 -0.00000 0.00000 0.00002 0.00002 2.07454 A72 2.10685 0.00000 -0.00000 -0.00001 -0.00001 2.10683 A73 2.07670 -0.00000 -0.00000 -0.00005 -0.00005 2.07665 A74 2.09964 -0.00000 0.00000 0.00006 0.00006 2.09970 A75 2.08892 -0.00000 -0.00000 -0.00001 -0.00001 2.08891 A76 2.09989 0.00000 0.00000 0.00004 0.00004 2.09993 A77 2.09436 0.00000 -0.00000 -0.00003 -0.00003 2.09433 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 -0.00000 0.00002 0.00002 2.10010 A80 2.09385 0.00000 0.00000 -0.00002 -0.00002 2.09383 A81 2.09639 0.00000 0.00000 0.00002 0.00002 2.09641 A82 2.09251 -0.00000 -0.00000 -0.00005 -0.00005 2.09246 A83 2.09428 -0.00000 -0.00000 0.00003 0.00003 2.09431 A84 3.14101 -0.00000 -0.00000 -0.00001 -0.00001 3.14099 A85 3.14088 -0.00000 -0.00000 0.00007 0.00006 3.14094 D1 0.00687 0.00000 0.00000 0.00004 0.00004 0.00692 D2 3.14111 0.00000 -0.00001 0.00064 0.00064 -3.14143 D3 -0.00556 -0.00000 -0.00000 -0.00016 -0.00016 -0.00572 D4 3.12240 -0.00000 -0.00000 -0.00017 -0.00017 3.12223 D5 -2.83764 0.00000 0.00000 -0.00037 -0.00037 -2.83801 D6 -0.75216 0.00000 0.00000 -0.00038 -0.00037 -0.75254 D7 1.36226 0.00000 0.00000 -0.00031 -0.00031 1.36195 D8 3.03668 -0.00000 -0.00000 -0.00031 -0.00031 3.03637 D9 0.01063 -0.00000 -0.00000 0.00007 0.00007 0.01070 D10 -1.03001 0.00000 -0.00001 0.00044 0.00043 -1.02958 D11 1.05495 0.00000 -0.00000 0.00034 0.00034 1.05529 D12 3.11938 -0.00000 -0.00000 0.00041 0.00041 3.11979 D13 1.96928 0.00000 -0.00000 -0.00002 -0.00003 1.96926 D14 -2.22894 -0.00000 -0.00000 -0.00012 -0.00012 -2.22906 D15 -0.16451 -0.00000 -0.00000 -0.00005 -0.00005 -0.16456 D16 -0.01686 0.00000 0.00000 -0.00013 -0.00012 -0.01699 D17 3.13039 0.00000 0.00000 0.00005 0.00005 3.13044 D18 -3.02802 0.00000 0.00000 0.00028 0.00028 -3.02774 D19 0.11923 0.00000 0.00000 0.00046 0.00046 0.11969 D20 -0.00610 -0.00000 -0.00000 0.00009 0.00009 -0.00600 D21 -3.13999 0.00000 0.00000 -0.00054 -0.00053 -3.14053 D22 0.00167 -0.00000 0.00000 -0.00023 -0.00023 0.00144 D23 -3.12655 -0.00000 0.00000 -0.00008 -0.00008 -3.12663 D24 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D25 3.13483 0.00000 0.00000 -0.00009 -0.00009 3.13473 D26 0.01486 0.00000 -0.00000 0.00012 0.00012 0.01499 D27 -3.13268 0.00000 0.00000 -0.00007 -0.00007 -3.13275 D28 -0.00840 -0.00000 -0.00000 -0.00008 -0.00009 -0.00848 D29 3.13880 0.00000 0.00000 0.00002 0.00002 3.13882 D30 -0.91328 0.00000 0.00000 0.00035 0.00036 -0.91293 D31 1.25624 0.00000 0.00000 0.00029 0.00029 1.25654 D32 -2.98097 0.00000 0.00000 0.00035 0.00035 -2.98062 D33 -2.98383 -0.00000 0.00000 0.00027 0.00027 -2.98356 D34 -0.81431 -0.00000 -0.00000 0.00020 0.00020 -0.81410 D35 1.23167 -0.00000 -0.00000 0.00026 0.00026 1.23193 D36 1.18259 -0.00000 0.00000 0.00041 0.00041 1.18300 D37 -2.93107 -0.00000 0.00000 0.00034 0.00034 -2.93072 D38 -0.88509 -0.00000 0.00000 0.00040 0.00040 -0.88469 D39 1.23355 -0.00000 -0.00000 -0.00006 -0.00007 1.23348 D40 -0.85045 -0.00000 -0.00000 -0.00004 -0.00004 -0.85050 D41 -2.95725 0.00000 -0.00000 0.00005 0.00005 -2.95721 D42 -2.99522 -0.00000 -0.00000 0.00004 0.00004 -2.99518 D43 1.20396 0.00000 -0.00000 0.00006 0.00006 1.20402 D44 -0.90284 0.00000 -0.00000 0.00016 0.00015 -0.90268 D45 -0.88561 -0.00000 -0.00000 -0.00017 -0.00017 -0.88578 D46 -2.96961 -0.00000 -0.00000 -0.00014 -0.00015 -2.96976 D47 1.20677 0.00000 -0.00000 -0.00005 -0.00005 1.20672 D48 -3.06490 -0.00000 -0.00000 -0.00010 -0.00010 -3.06500 D49 0.07177 -0.00000 -0.00000 0.00002 0.00001 0.07178 D50 1.15601 0.00000 -0.00000 -0.00017 -0.00017 1.15583 D51 -1.99051 0.00000 -0.00000 -0.00006 -0.00006 -1.99057 D52 -0.96256 0.00000 -0.00000 0.00001 0.00001 -0.96255 D53 2.17411 0.00000 -0.00000 0.00012 0.00012 2.17423 D54 1.11829 0.00000 0.00001 0.00069 0.00070 1.11899 D55 -0.98361 0.00000 0.00001 0.00071 0.00072 -0.98289 D56 -3.07231 0.00000 0.00001 0.00070 0.00072 -3.07159 D57 -1.07047 -0.00000 0.00001 0.00065 0.00066 -1.06981 D58 3.11082 -0.00000 0.00001 0.00066 0.00068 3.11149 D59 1.02212 -0.00000 0.00001 0.00066 0.00067 1.02279 D60 -3.12346 -0.00000 0.00001 0.00061 0.00062 -3.12284 D61 1.05784 -0.00000 0.00001 0.00062 0.00063 1.05847 D62 -1.03087 -0.00000 0.00001 0.00062 0.00063 -1.03023 D63 1.93022 0.00000 0.00001 0.00020 0.00021 1.93043 D64 -1.21959 -0.00000 0.00000 0.00088 0.00088 -1.21871 D65 -2.17299 0.00000 0.00001 0.00023 0.00024 -2.17275 D66 0.96038 -0.00000 0.00000 0.00091 0.00091 0.96129 D67 -0.10469 0.00000 0.00001 0.00026 0.00026 -0.10442 D68 3.02868 0.00000 0.00000 0.00093 0.00093 3.02962 D69 -0.00295 0.00000 -0.00000 0.00001 0.00001 -0.00294 D70 3.13221 0.00000 -0.00000 0.00015 0.00015 3.13236 D71 -3.13982 0.00000 -0.00000 -0.00009 -0.00009 -3.13992 D72 -0.00465 0.00000 0.00000 0.00004 0.00004 -0.00461 D73 -3.13425 0.00000 0.00000 -0.00003 -0.00003 -3.13428 D74 0.01504 -0.00000 0.00000 -0.00010 -0.00010 0.01494 D75 0.00273 0.00000 0.00000 0.00008 0.00008 0.00281 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13116 D77 3.13832 -0.00000 0.00000 0.00003 0.00003 3.13835 D78 -0.00161 -0.00000 -0.00000 0.00007 0.00007 -0.00154 D79 0.00301 -0.00000 -0.00000 -0.00010 -0.00010 0.00291 D80 -3.13692 -0.00000 -0.00000 -0.00006 -0.00006 -3.13698 D81 0.00064 -0.00000 -0.00000 -0.00012 -0.00013 0.00051 D82 -3.14096 0.00000 0.00000 -0.00007 -0.00007 -3.14102 D83 3.13439 -0.00000 -0.00000 -0.00005 -0.00005 3.13434 D84 -0.00720 0.00000 0.00000 0.00001 0.00001 -0.00720 D85 0.00351 0.00000 -0.00000 0.00025 0.00025 0.00376 D86 -3.12306 0.00000 0.00000 0.00026 0.00026 -3.12280 D87 3.13052 0.00000 -0.00000 0.00009 0.00009 3.13061 D88 0.00396 -0.00000 0.00000 0.00010 0.00010 0.00406 D89 -2.92866 -0.00000 0.00003 0.00012 0.00014 -2.92852 D90 0.21465 -0.00000 0.00002 0.00005 0.00007 0.21472 D91 0.22803 0.00000 0.00002 0.00028 0.00031 0.22834 D92 -2.91185 -0.00000 0.00002 0.00022 0.00024 -2.91161 D93 -3.14149 -0.00000 -0.00000 0.00005 0.00004 -3.14144 D94 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D95 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D96 3.14062 0.00000 0.00000 0.00000 0.00001 3.14062 D97 3.13975 0.00000 0.00000 0.00006 0.00006 3.13981 D98 -0.00244 0.00000 0.00000 0.00006 0.00006 -0.00238 D99 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00001 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00011 -0.00011 -3.13030 D102 0.02509 -0.00000 0.00000 -0.00008 -0.00008 0.02501 D103 0.00969 -0.00000 0.00000 -0.00005 -0.00005 0.00965 D104 -3.11822 0.00000 0.00000 -0.00002 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 0.00010 0.00011 3.13231 D106 -0.00740 0.00000 0.00000 0.00012 0.00012 -0.00728 D107 -0.00771 -0.00000 -0.00000 0.00004 0.00004 -0.00767 D108 3.13586 0.00000 -0.00000 0.00006 0.00006 3.13592 D109 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00011 0.00011 -3.13982 D111 3.12300 0.00000 -0.00000 -0.00003 -0.00003 3.12297 D112 -0.01181 0.00000 -0.00000 0.00008 0.00008 -0.01173 D113 0.00120 0.00000 0.00000 0.00001 0.00001 0.00121 D114 -3.13860 0.00000 0.00000 0.00005 0.00006 -3.13854 D115 3.14078 -0.00000 0.00000 -0.00001 -0.00001 3.14077 D116 0.00098 -0.00000 0.00000 0.00004 0.00004 0.00102 D117 -0.00154 -0.00000 -0.00000 0.00005 0.00005 -0.00149 D118 -3.14015 -0.00000 0.00000 0.00004 0.00004 -3.14011 D119 3.13329 -0.00000 -0.00000 -0.00006 -0.00006 3.13323 D120 -0.00531 -0.00000 -0.00000 -0.00007 -0.00007 -0.00539 D121 0.00349 -0.00000 0.00000 -0.00005 -0.00005 0.00344 D122 -3.14109 -0.00000 -0.00000 -0.00004 -0.00004 -3.14114 D123 -3.13989 -0.00000 0.00000 -0.00010 -0.00010 -3.13999 D124 -0.00129 -0.00000 -0.00000 -0.00009 -0.00009 -0.00138 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003156 0.000006 NO RMS Displacement 0.000800 0.000004 NO Predicted change in Energy=-4.136209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757574 -1.711552 2.595047 2 9 0 -3.549214 -0.978017 1.772423 3 9 0 -6.993376 -0.951567 -1.391014 4 8 0 -0.814750 0.229447 -1.271957 5 7 0 -2.109009 2.017326 0.698869 6 7 0 1.553005 -1.057119 0.251129 7 7 0 -1.842067 2.724152 -0.423826 8 7 0 -3.648538 3.571050 0.627510 9 7 0 8.623794 1.005282 -1.666553 10 6 0 -1.512066 -0.225425 -0.139213 11 6 0 -0.880180 -1.585985 0.283607 12 6 0 -1.357730 0.814826 0.998077 13 6 0 -2.998215 -0.432544 -0.467620 14 6 0 -0.817231 -2.563363 -0.894594 15 6 0 0.486663 -1.415816 0.895772 16 6 0 -3.942958 -0.794104 0.491057 17 6 0 -3.470823 -0.256903 -1.768121 18 6 0 2.654937 -0.988326 1.077307 19 6 0 -5.286750 -0.974422 0.214648 20 6 0 -4.810682 -0.427761 -2.098632 21 6 0 -3.192446 2.528433 1.301754 22 6 0 2.412068 -1.306678 2.384830 23 6 0 -5.696961 -0.783572 -1.095534 24 6 0 3.949214 -0.574590 0.501582 25 6 0 -2.792078 3.643468 -0.420175 26 6 0 5.147757 -0.723022 1.210197 27 6 0 3.983384 -0.018196 -0.782717 28 6 0 6.351769 -0.316376 0.658189 29 6 0 5.182315 0.389919 -1.345672 30 6 0 6.372284 0.243577 -0.624444 31 6 0 7.617484 0.664695 -1.201300 32 1 0 -1.534503 -2.003135 1.054210 33 1 0 -0.302213 1.076384 1.094482 34 1 0 -1.720965 0.427028 1.948753 35 1 0 -0.154248 -2.177480 -1.669609 36 1 0 -1.811771 -2.712626 -1.321643 37 1 0 -0.437448 -3.530396 -0.556666 38 1 0 -1.005140 1.177881 -1.370777 39 1 0 -2.756394 0.014663 -2.535436 40 1 0 -5.984305 -1.251616 0.994525 41 1 0 -5.165498 -0.288967 -3.112507 42 1 0 -3.600205 2.118259 2.214267 43 1 0 3.096296 -1.313112 3.220195 44 1 0 -2.861667 4.390346 -1.197647 45 1 0 5.149473 -1.171133 2.197679 46 1 0 3.056009 0.091318 -1.332309 47 1 0 7.275833 -0.435992 1.212141 48 1 0 5.201173 0.822555 -2.339512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445582 0.000000 3 F 8.748914 4.676568 0.000000 4 O 4.603629 4.266556 6.291612 0.000000 5 N 5.071225 3.492676 6.085966 2.959015 0.000000 6 N 2.560263 5.324775 8.703356 3.095369 4.802399 7 N 5.962147 4.630757 6.401746 2.828120 1.353258 8 N 7.154782 4.691982 5.976324 4.775420 2.188447 9 N 9.349858 12.803989 15.741702 9.478594 11.036871 10 C 3.851755 2.893218 5.669131 1.405797 2.467520 11 C 2.835623 3.116077 6.370087 2.391621 3.829663 12 C 3.661613 2.935387 6.370903 2.406355 1.449121 13 C 5.012159 2.370429 4.133202 2.419237 2.855390 14 C 3.922141 4.134009 6.402272 2.818190 5.019017 15 C 1.745963 4.153129 7.835554 3.016557 4.308451 16 C 5.231012 1.353055 3.587762 3.733839 3.363138 17 C 6.247606 3.614083 3.610146 2.745439 3.621146 18 C 2.535070 6.242978 9.959112 4.363570 5.645560 19 C 6.537852 2.333604 2.343341 4.863956 4.391249 20 C 7.394878 4.108424 2.353561 4.133133 4.593856 21 C 5.937401 3.555840 5.814505 4.190795 1.341095 22 C 1.716236 6.001661 10.141276 5.113132 5.859317 23 C 7.492834 3.588287 1.340232 4.989320 4.892680 24 C 3.982693 7.616049 11.111449 5.146578 6.592345 25 C 7.097030 5.170963 6.301411 4.036199 2.088823 26 C 4.708366 8.718854 12.418762 6.528382 7.773777 27 C 4.968158 8.011868 11.033154 4.829366 6.592094 28 C 6.082184 9.985426 13.516494 7.441934 8.776821 29 C 6.286795 9.371945 12.249453 5.999665 7.745451 30 C 6.761111 10.279756 13.440866 7.216158 8.765254 31 C 8.192507 11.672046 14.701208 8.443756 10.002245 32 H 2.777196 2.371867 6.073237 3.303561 4.076816 33 H 3.338777 3.901690 7.420374 2.565157 2.075185 34 H 3.336821 2.312517 6.391626 3.351601 2.059572 35 H 4.385864 4.981173 6.953715 2.527387 5.198767 36 H 4.790005 3.949787 5.473132 3.106817 5.152016 37 H 3.830088 4.649987 7.094130 3.845831 5.928550 38 H 5.213804 4.582566 6.355622 0.972390 2.491311 39 H 6.453653 4.491282 4.493920 2.326476 3.858820 40 H 6.944504 2.570924 2.607499 5.835647 5.078515 41 H 8.347617 5.191311 2.596866 4.752408 5.402565 42 H 5.814007 3.128058 5.825418 4.845629 2.128447 43 H 2.453403 6.809635 11.099345 6.152658 6.674137 44 H 8.044662 6.173601 6.756067 4.637723 3.129615 45 H 4.442830 8.711216 12.663954 7.040736 8.068350 46 H 4.894616 7.376435 10.103523 3.873693 5.874742 47 H 6.784333 10.853079 14.513875 8.489469 9.713777 48 H 7.107542 9.834599 12.359377 6.138631 8.006122 6 7 8 9 10 6 N 0.000000 7 N 5.126412 0.000000 8 N 6.972637 2.255190 0.000000 9 N 7.610983 10.678630 12.745824 0.000000 10 C 3.199804 2.981596 4.423302 10.323908 0.000000 11 C 2.490209 4.472468 5.863197 10.042077 1.558583 12 C 3.540408 2.429386 3.603039 10.332829 1.548990 13 C 4.649763 3.362042 4.201309 11.771825 1.536030 14 C 3.033063 5.406453 6.925614 10.122455 2.553302 15 C 1.296655 4.929874 6.483879 8.867927 2.546201 16 C 5.507482 4.198676 4.377199 12.876969 2.574853 17 C 5.473259 3.653309 4.519276 12.160723 2.547756 18 C 1.378970 6.021540 7.792562 6.865165 4.407477 19 C 6.840352 5.094403 4.849279 14.176085 3.864512 20 C 6.812781 4.642436 4.977241 13.517598 3.842022 21 C 6.039810 2.199876 1.322753 12.278207 3.533242 22 C 2.313644 6.498754 7.975672 7.768166 4.789439 23 C 7.379048 5.255048 5.111521 14.443341 4.328906 24 C 2.457107 6.728820 8.656098 5.389667 5.509820 25 C 6.436297 1.321997 1.355143 11.782853 4.084814 26 C 3.735461 7.963082 9.805783 4.831725 6.813351 27 C 2.838123 6.448656 8.550887 4.833433 5.536878 28 C 4.872631 8.806505 10.729360 3.509032 7.904684 29 C 4.220851 7.459249 9.591507 3.510757 6.830003 30 C 5.067927 8.583069 10.632796 2.595281 7.913178 31 C 6.469319 9.712308 11.777720 1.159794 9.234123 32 H 3.327551 4.962503 5.976851 10.938196 2.141264 33 H 2.950410 2.718741 4.199918 9.343552 2.163436 34 H 3.975362 3.304630 3.917409 10.973553 2.197483 35 H 2.803418 5.331670 7.108615 9.337238 2.827773 36 H 4.066453 5.510495 6.830629 11.083449 2.770223 37 H 3.275902 6.411706 7.883141 10.193642 3.500272 38 H 3.764295 1.997027 4.087537 9.635022 1.934682 39 H 5.242574 3.554746 4.842317 11.456220 2.710697 40 H 7.576378 5.914101 5.371090 15.019037 4.726452 41 H 7.552641 5.230018 5.584678 13.925173 4.710847 42 H 6.363373 3.227645 2.151915 12.873447 3.923270 43 H 3.355985 7.346144 8.721803 7.733595 5.805660 44 H 7.159830 2.101091 2.149794 11.983086 4.924129 45 H 4.091044 8.421827 10.117250 5.633825 7.122607 46 H 2.466820 5.634563 7.803869 5.652193 4.731924 47 H 5.836103 9.787696 11.650753 3.490151 8.893686 48 H 4.853218 7.542755 9.730099 3.492935 7.141930 11 12 13 14 15 11 C 0.000000 12 C 2.549983 0.000000 13 C 2.526033 2.528911 0.000000 14 C 1.532120 3.909796 3.078861 0.000000 15 C 1.507303 2.896207 3.869113 2.494477 0.000000 16 C 3.170287 3.086929 1.393674 3.849738 4.491310 17 C 3.561948 3.642199 1.394815 3.622755 4.909287 18 C 3.672085 4.399901 5.886750 4.292446 2.217457 19 C 4.449340 4.387752 2.448778 4.871525 5.830185 20 C 4.739768 4.801720 2.438291 4.685953 6.164785 21 C 4.828212 2.528804 3.454822 6.032577 5.409045 22 C 3.915615 4.542603 6.178328 4.770980 2.436470 23 C 5.074178 5.076122 2.792979 5.198058 6.527039 24 C 4.938975 5.508233 7.016145 5.350095 3.585011 25 C 5.612294 3.474191 4.081497 6.530685 6.170755 26 C 6.159488 6.688148 8.322037 6.587722 4.722777 27 C 5.220083 5.691454 7.000978 5.434731 4.122830 28 C 7.352095 7.799456 9.418234 7.671678 5.971992 29 C 6.581231 6.960309 8.268524 6.702231 5.507623 30 C 7.534593 7.919092 9.396168 7.722760 6.301205 31 C 8.915200 9.241983 10.697442 9.036528 7.718474 32 H 1.093610 2.824058 2.631573 2.150855 2.110725 33 H 2.842494 1.091706 3.462002 4.179645 2.621616 34 H 2.744421 1.089088 2.865151 4.224192 3.062428 35 H 2.166079 4.185548 3.546508 1.090458 2.751741 36 H 2.171178 4.246195 2.708464 1.092594 3.446948 37 H 2.163979 4.705858 4.020216 1.092512 2.726721 38 H 3.223594 2.422312 2.716894 3.776106 3.753663 39 H 3.745565 3.883585 2.129397 3.619245 4.933242 40 H 5.164233 5.067089 3.424249 5.655803 6.473804 41 H 5.619591 5.710898 3.422449 5.385113 7.020186 42 H 4.984717 2.864743 3.749868 6.271168 5.561529 43 H 4.950795 5.413343 7.177635 5.814664 3.496237 44 H 6.468148 4.457283 4.879739 7.254353 7.021769 45 H 6.339754 6.908457 8.604310 6.863091 4.847333 46 H 4.573632 5.043337 6.138056 4.716027 3.719857 47 H 8.288860 8.726326 10.410459 8.629120 6.866802 48 H 7.047317 7.359264 8.503482 7.055028 6.140356 16 17 18 19 20 16 C 0.000000 17 C 2.369679 0.000000 18 C 6.626736 6.793848 0.000000 19 C 1.383724 2.782768 7.988415 0.000000 20 C 2.755656 1.390559 8.132423 2.424200 0.000000 21 C 3.501392 4.154483 6.827141 4.223494 4.787526 22 C 6.650975 7.277185 1.367461 8.005740 8.546464 23 C 2.365144 2.384418 8.632345 1.386100 1.385026 24 C 7.895231 7.765914 1.475733 9.249066 9.138843 25 C 4.674068 4.182171 7.305200 5.286898 4.844264 26 C 9.119392 9.130584 2.510417 10.484906 10.497907 27 C 8.065447 7.522845 2.483065 9.372539 8.901404 28 C 10.307161 10.117995 3.780706 11.665542 11.498382 29 C 9.383288 8.687556 3.762716 10.672270 10.054629 30 C 10.427145 9.921957 4.269919 11.752475 11.299676 31 C 11.774378 11.140968 5.705383 13.084757 12.508316 32 H 2.753099 3.842422 4.310659 3.980260 4.812023 33 H 4.137375 4.473504 3.606669 5.461275 5.725795 34 H 2.924601 4.164722 4.680936 4.205472 5.163172 35 H 4.575645 3.833795 4.105017 5.598245 4.992790 36 H 3.392428 2.997060 5.355340 4.178160 3.849388 37 H 4.568766 4.624363 4.323753 5.535671 5.579353 38 H 3.998240 2.880292 4.907315 5.047590 4.194045 39 H 3.349879 1.083018 6.583343 3.865740 2.146308 40 H 2.151719 3.865134 8.643650 1.082418 3.409362 41 H 3.838677 2.163407 8.899599 3.399193 1.083097 42 H 3.401292 4.638702 7.076040 4.050627 5.152531 43 H 7.567607 8.314200 2.211843 8.911986 9.570480 44 H 5.558725 4.721593 8.033583 6.054448 5.274902 45 H 9.258889 9.532727 2.740686 10.624776 10.872700 46 H 7.286574 6.550627 2.670718 8.551637 7.920955 47 H 11.247643 11.153682 4.655741 12.613619 12.531765 48 H 9.707772 8.757581 4.630039 10.943006 10.092500 21 22 23 24 25 21 C 0.000000 22 C 6.876896 0.000000 23 C 4.794681 8.839849 0.000000 24 C 7.827665 2.538778 9.779731 0.000000 25 C 2.090128 7.710715 5.337896 8.005415 0.000000 26 C 8.952057 3.033877 11.087289 1.400241 9.206809 27 C 7.894484 3.763319 9.715593 1.400059 7.710131 28 C 9.979938 4.413982 12.184651 2.421461 10.022634 29 C 9.039842 4.946651 10.945242 2.421397 8.662164 30 C 10.020722 5.209830 12.122032 2.794387 9.776836 31 C 11.251372 6.621404 13.393398 4.229874 10.855516 32 H 4.831683 4.222680 4.840950 5.693618 5.969877 33 H 3.241120 3.835532 6.112194 4.599117 3.883753 34 H 2.645707 4.503095 5.151871 5.937043 4.135769 35 H 6.340762 4.876756 5.744059 4.911387 6.511733 36 H 6.021393 5.792706 4.343625 6.409703 6.494119 37 H 6.910365 4.660157 5.958011 5.394394 7.551638 38 H 3.708196 5.652869 5.092764 5.578755 3.189970 39 H 4.607950 7.257269 3.370079 7.384841 4.200455 40 H 4.709314 8.510878 2.161013 9.968759 6.012781 41 H 5.596104 9.416791 2.143658 9.809240 5.324079 42 H 1.080366 6.921467 4.875632 8.196246 3.149542 43 H 7.614865 1.079836 9.809552 2.943423 8.514278 44 H 3.134189 8.550000 5.900741 8.598027 1.080339 45 H 9.169356 2.747142 11.341984 2.161766 9.648927 46 H 7.205623 4.023204 8.799771 2.145787 6.902889 47 H 10.880290 5.078336 13.181030 3.404482 10.984957 48 H 9.307077 5.884908 11.085868 3.404589 8.691000 26 27 28 29 30 26 C 0.000000 27 C 2.413348 0.000000 28 C 1.385539 2.788255 0.000000 29 C 2.787885 1.385970 2.425270 0.000000 30 C 2.408255 2.408406 1.399684 1.399147 0.000000 31 C 3.720299 3.721321 2.454024 2.454871 1.435488 32 H 6.805558 6.145028 8.074359 7.523417 8.389451 33 H 5.740507 4.805031 6.812166 6.041989 6.942419 34 H 7.003386 6.340249 8.208974 7.649176 8.494450 35 H 6.206447 4.750694 7.156159 5.930884 7.039141 36 H 7.668362 6.413597 8.735281 7.651380 8.729490 37 H 6.495974 5.650700 7.609157 6.897329 7.785880 38 H 6.937795 5.163506 7.776479 6.237477 7.473709 39 H 8.777787 6.964030 9.657508 8.036135 9.329365 40 H 11.146691 10.199742 12.376046 11.526689 12.551572 41 H 11.190952 9.444749 12.118843 10.519498 11.815011 42 H 9.252452 8.429542 10.362944 9.632912 10.536757 43 H 2.932028 4.299655 4.260922 5.300843 5.285511 44 H 9.802812 8.152432 10.511174 8.985042 10.138546 45 H 1.084401 3.401733 2.132171 3.872119 3.385417 46 H 3.391592 1.083545 3.871735 2.147213 3.394398 47 H 2.147346 3.872238 1.084004 3.406957 2.156678 48 H 3.871963 2.147902 3.406941 1.084088 2.155962 31 32 33 34 35 31 C 0.000000 32 H 9.796097 0.000000 33 H 8.256010 3.317167 0.000000 34 H 9.858293 2.596279 1.778849 0.000000 35 H 8.288371 3.058544 4.271970 4.725527 0.000000 36 H 10.016568 2.494982 4.740573 4.534442 1.776188 37 H 9.104739 2.476082 4.895611 4.856516 1.774605 38 H 8.639544 4.034805 2.565524 3.477854 3.474445 39 H 10.479494 4.295356 4.508499 4.620617 3.510885 40 H 13.910519 4.513211 6.141315 4.680220 6.476449 41 H 12.960201 5.786539 6.573773 6.163912 5.546266 42 H 11.815900 4.753813 3.635406 2.542106 6.738878 43 H 6.625894 5.158675 4.666713 5.277373 5.934927 44 H 11.121740 6.907157 4.773574 5.187382 7.119635 45 H 4.584146 6.831932 5.999105 7.058258 6.640641 46 H 4.599237 5.581667 4.258793 5.804959 3.945499 47 H 2.674497 8.950022 7.728382 9.068063 8.157412 48 H 2.675631 8.054267 6.491841 8.152402 6.174911 36 37 38 39 40 36 H 0.000000 37 H 1.772766 0.000000 38 H 3.973552 4.811749 0.000000 39 H 3.131088 4.675520 2.403414 0.000000 40 H 4.990914 6.194082 6.024051 4.948080 0.000000 41 H 4.508747 6.276435 4.742768 2.495794 4.297075 42 H 6.248088 7.041903 4.524513 5.262776 4.304388 43 H 6.831988 5.627467 6.641073 8.315302 9.349583 44 H 7.181216 8.308180 3.714377 4.576828 6.810890 45 H 7.951148 6.660798 7.492063 9.290384 11.198887 46 H 5.617606 5.091431 4.204168 5.936111 9.431060 47 H 9.705033 8.496983 8.823297 10.718815 13.286980 48 H 7.919278 7.343077 6.291504 8.000872 11.854658 41 42 43 44 45 41 H 0.000000 42 H 6.051397 0.000000 43 H 10.459887 7.591398 0.000000 44 H 5.556104 4.165211 9.356500 0.000000 45 H 11.635073 9.347580 2.298093 10.326503 0.000000 46 H 8.420623 7.809729 4.764382 7.315645 4.293855 47 H 13.172354 11.216802 4.719125 11.483446 2.456241 48 H 10.454706 9.993999 6.316797 8.890578 4.956164 46 47 48 46 H 0.000000 47 H 4.955723 0.000000 48 H 2.480100 4.301441 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833067 0.0628247 0.0597507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.8122863711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7701418053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000019 -0.000030 0.000056 Rot= 1.000000 -0.000023 -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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3356 2478. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2661 3. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193008 A.U. after 7 cycles NFock= 7 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 -0.000002569 0.000007259 -0.000002986 2 9 -0.000014088 -0.000000125 0.000000766 3 9 -0.000044270 -0.000003335 -0.000014656 4 8 -0.000007423 0.000001228 -0.000003143 5 7 -0.000057628 0.000027232 -0.000024122 6 7 -0.000007840 -0.000021848 -0.000008419 7 7 0.000059147 -0.000037965 -0.000022590 8 7 -0.000042955 0.000008839 0.000020270 9 7 -0.000006387 0.000001728 0.000003657 10 6 -0.000016735 0.000013633 0.000025292 11 6 0.000022764 -0.000031008 -0.000004405 12 6 0.000024174 -0.000018730 -0.000027318 13 6 -0.000011327 -0.000001392 0.000000420 14 6 -0.000011973 0.000015527 0.000002834 15 6 -0.000021367 0.000040901 0.000003816 16 6 0.000047667 0.000002294 -0.000012523 17 6 0.000017306 0.000013020 0.000020150 18 6 0.000018089 0.000022448 0.000007028 19 6 -0.000042964 0.000001725 -0.000018431 20 6 -0.000006011 -0.000001864 -0.000015031 21 6 0.000028898 0.000032091 -0.000032450 22 6 0.000002558 -0.000015890 -0.000008709 23 6 0.000054692 0.000005104 0.000039004 24 6 -0.000004733 -0.000002376 -0.000001383 25 6 0.000000672 -0.000048309 0.000084068 26 6 -0.000014144 -0.000002860 -0.000002374 27 6 -0.000008025 -0.000007526 0.000020539 28 6 0.000003449 -0.000001527 -0.000015812 29 6 0.000011215 0.000009874 -0.000005326 30 6 -0.000003737 -0.000000653 0.000011706 31 6 0.000011784 0.000003545 -0.000011778 32 1 0.000010358 -0.000009761 0.000001779 33 1 0.000007056 0.000002264 0.000006050 34 1 -0.000000100 0.000012553 -0.000008343 35 1 -0.000002503 -0.000004892 -0.000006341 36 1 0.000001652 -0.000001231 -0.000002710 37 1 0.000003947 -0.000001140 -0.000009543 38 1 0.000002459 0.000000491 0.000011142 39 1 -0.000003771 0.000001291 -0.000002290 40 1 0.000007037 -0.000000862 0.000004151 41 1 0.000001383 0.000002854 -0.000000521 42 1 -0.000006290 0.000007646 -0.000008651 43 1 0.000003906 -0.000011483 -0.000004537 44 1 -0.000003831 -0.000006501 0.000013283 45 1 0.000000199 -0.000004361 0.000000375 46 1 0.000002507 0.000002346 -0.000005726 47 1 -0.000000824 0.000000655 0.000003992 48 1 -0.000001426 -0.000000911 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084068 RMS 0.000018587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064481 RMS 0.000011675 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 8.94D-08 DEPred=-4.14D-12 R=-2.16D+04 Trust test=-2.16D+04 RLast= 3.30D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00114 0.00241 0.00324 0.00461 Eigenvalues --- 0.00621 0.00960 0.01111 0.01404 0.01523 Eigenvalues --- 0.01647 0.01836 0.01998 0.02031 0.02100 Eigenvalues --- 0.02146 0.02158 0.02179 0.02198 0.02202 Eigenvalues --- 0.02206 0.02213 0.02220 0.02244 0.02264 Eigenvalues --- 0.02276 0.02284 0.02302 0.02357 0.02460 Eigenvalues --- 0.02515 0.02708 0.02843 0.03464 0.03876 Eigenvalues --- 0.04913 0.05216 0.05313 0.05523 0.05624 Eigenvalues --- 0.05677 0.05775 0.06359 0.06495 0.06954 Eigenvalues --- 0.07798 0.08244 0.08415 0.09367 0.12130 Eigenvalues --- 0.13922 0.14310 0.14975 0.15728 0.15917 Eigenvalues --- 0.15978 0.15994 0.16003 0.16005 0.16009 Eigenvalues --- 0.16011 0.16079 0.16120 0.16239 0.16958 Eigenvalues --- 0.17547 0.18846 0.20041 0.21437 0.21957 Eigenvalues --- 0.22574 0.22784 0.23004 0.23506 0.23886 Eigenvalues --- 0.24086 0.24314 0.24574 0.24901 0.24955 Eigenvalues --- 0.25150 0.25684 0.25852 0.26607 0.27023 Eigenvalues --- 0.27660 0.29073 0.29483 0.30943 0.31789 Eigenvalues --- 0.32252 0.32309 0.33268 0.33812 0.34512 Eigenvalues --- 0.34547 0.34659 0.34694 0.34847 0.35063 Eigenvalues --- 0.35456 0.35489 0.35519 0.35611 0.35659 Eigenvalues --- 0.35705 0.35757 0.35967 0.36051 0.36245 Eigenvalues --- 0.36340 0.40083 0.41293 0.42082 0.42533 Eigenvalues --- 0.42714 0.43365 0.44072 0.45683 0.46091 Eigenvalues --- 0.46549 0.46686 0.47214 0.47596 0.47794 Eigenvalues --- 0.47905 0.48854 0.49244 0.50006 0.51605 Eigenvalues --- 0.52392 0.53469 0.54644 0.56098 0.60645 Eigenvalues --- 0.63258 0.65319 1.28253 Eigenvalue 1 is 2.52D-05 Eigenvector: D92 D91 D90 D89 D14 1 -0.49496 -0.48951 -0.47410 -0.46865 -0.10007 D15 D13 D19 D18 D8 1 -0.09915 -0.09349 0.08591 0.06093 -0.05650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.79121494D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01900 1.23605 -0.25506 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 -0.00000 0.00001 0.00000 0.00001 3.29940 R2 3.24322 -0.00000 -0.00002 -0.00000 -0.00002 3.24319 R3 2.55690 -0.00000 -0.00001 -0.00000 -0.00001 2.55689 R4 2.53267 0.00005 0.00012 0.00000 0.00012 2.53279 R5 2.65657 -0.00001 0.00003 -0.00000 0.00003 2.65660 R6 1.83755 -0.00000 -0.00001 -0.00000 -0.00001 1.83754 R7 2.55729 -0.00004 -0.00004 -0.00000 -0.00004 2.55725 R8 2.73844 -0.00000 0.00003 -0.00000 0.00003 2.73847 R9 2.53430 -0.00000 -0.00005 -0.00000 -0.00005 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60588 0.00001 0.00004 0.00000 0.00004 2.60592 R12 2.49821 0.00001 0.00003 0.00000 0.00003 2.49824 R13 2.49964 -0.00005 -0.00003 0.00000 -0.00003 2.49961 R14 2.56085 -0.00001 -0.00003 -0.00000 -0.00003 2.56082 R15 2.19169 -0.00001 -0.00001 0.00000 -0.00001 2.19169 R16 2.94529 0.00001 0.00003 0.00000 0.00003 2.94533 R17 2.92717 -0.00003 -0.00011 -0.00000 -0.00011 2.92706 R18 2.90268 -0.00001 -0.00003 0.00000 -0.00003 2.90264 R19 2.89529 0.00000 -0.00002 0.00000 -0.00002 2.89526 R20 2.84839 -0.00001 -0.00004 -0.00000 -0.00004 2.84835 R21 2.06662 -0.00000 0.00001 -0.00000 0.00001 2.06663 R22 2.06303 0.00001 0.00002 -0.00000 0.00002 2.06305 R23 2.05808 -0.00001 -0.00003 0.00000 -0.00003 2.05805 R24 2.63366 -0.00001 -0.00006 -0.00000 -0.00006 2.63360 R25 2.63582 -0.00001 -0.00001 0.00000 -0.00001 2.63581 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00001 -0.00000 -0.00001 2.06470 R28 2.06455 0.00000 0.00001 -0.00000 0.00001 2.06455 R29 2.61486 0.00003 0.00008 0.00000 0.00008 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04661 -0.00000 -0.00001 0.00000 -0.00001 2.04660 R32 2.58413 -0.00001 -0.00001 0.00000 -0.00001 2.58412 R33 2.78873 -0.00001 -0.00004 0.00000 -0.00004 2.78869 R34 2.61935 -0.00002 -0.00006 -0.00000 -0.00006 2.61928 R35 2.04547 -0.00000 -0.00001 0.00000 -0.00001 2.04547 R36 2.61732 0.00001 0.00002 0.00000 0.00002 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04160 -0.00001 -0.00002 -0.00000 -0.00003 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64607 -0.00001 -0.00001 0.00000 -0.00001 2.64606 R41 2.64573 -0.00001 -0.00003 0.00000 -0.00003 2.64570 R42 2.04155 -0.00001 -0.00002 -0.00000 -0.00002 2.04153 R43 2.61829 0.00001 0.00001 -0.00000 0.00001 2.61830 R44 2.04922 0.00000 0.00001 -0.00000 0.00000 2.04923 R45 2.61910 0.00001 0.00003 0.00000 0.00003 2.61913 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64502 -0.00000 -0.00001 0.00000 -0.00001 2.64501 R48 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00001 0.00000 -0.00001 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71268 0.00001 0.00002 -0.00000 0.00002 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87587 -0.00001 -0.00001 0.00000 -0.00001 1.87586 A3 2.09723 -0.00003 -0.00010 -0.00000 -0.00010 2.09713 A4 1.91055 0.00003 0.00006 -0.00000 0.00006 1.91061 A5 2.26824 0.00001 0.00009 0.00000 0.00009 2.26833 A6 1.95314 -0.00000 -0.00001 -0.00000 -0.00001 1.95314 A7 1.79176 -0.00006 -0.00014 -0.00000 -0.00015 1.79161 A8 1.79085 -0.00005 -0.00013 -0.00001 -0.00014 1.79071 A9 1.87544 -0.00001 -0.00009 0.00000 -0.00009 1.87534 A10 1.90168 -0.00001 -0.00007 0.00001 -0.00006 1.90163 A11 1.92973 -0.00000 -0.00005 -0.00000 -0.00006 1.92967 A12 1.92481 0.00001 0.00008 -0.00000 0.00008 1.92489 A13 1.90980 0.00001 0.00012 0.00000 0.00012 1.90992 A14 1.92190 -0.00001 0.00001 -0.00000 0.00001 1.92191 A15 1.94434 -0.00001 -0.00005 -0.00000 -0.00005 1.94428 A16 1.95980 -0.00001 -0.00007 0.00000 -0.00007 1.95973 A17 1.85622 0.00001 0.00011 -0.00000 0.00011 1.85633 A18 1.92525 0.00002 0.00012 0.00000 0.00012 1.92537 A19 1.89982 -0.00000 -0.00004 -0.00000 -0.00004 1.89978 A20 1.87491 -0.00001 -0.00007 -0.00000 -0.00007 1.87484 A21 1.93267 -0.00003 -0.00007 0.00000 -0.00007 1.93260 A22 1.89724 0.00001 -0.00001 -0.00000 -0.00001 1.89723 A23 1.87843 -0.00000 -0.00008 0.00000 -0.00008 1.87834 A24 1.89871 0.00001 0.00011 0.00000 0.00011 1.89882 A25 1.94824 0.00001 0.00006 -0.00000 0.00006 1.94829 A26 1.90783 -0.00000 -0.00001 -0.00000 -0.00002 1.90782 A27 2.14573 0.00002 0.00004 0.00000 0.00004 2.14577 A28 2.10621 -0.00002 -0.00004 -0.00000 -0.00005 2.10616 A29 2.03124 0.00000 0.00001 0.00000 0.00001 2.03125 A30 1.92387 0.00001 0.00008 0.00000 0.00008 1.92395 A31 1.92871 0.00000 -0.00001 -0.00000 -0.00002 1.92869 A32 1.91886 0.00001 0.00005 -0.00000 0.00005 1.91891 A33 1.90072 -0.00001 -0.00002 -0.00000 -0.00002 1.90070 A34 1.89834 -0.00001 -0.00008 0.00000 -0.00008 1.89826 A35 1.89273 -0.00000 -0.00002 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D114 -3.13854 -0.00000 -0.00005 0.00000 -0.00005 -3.13860 D115 3.14077 0.00000 0.00001 -0.00000 0.00001 3.14078 D116 0.00102 -0.00000 -0.00004 -0.00000 -0.00004 0.00098 D117 -0.00149 -0.00000 -0.00005 -0.00000 -0.00005 -0.00154 D118 -3.14011 -0.00000 -0.00004 -0.00000 -0.00004 -3.14015 D119 3.13323 0.00000 0.00006 -0.00000 0.00006 3.13329 D120 -0.00539 0.00000 0.00007 -0.00000 0.00007 -0.00531 D121 0.00344 0.00000 0.00005 0.00000 0.00005 0.00349 D122 -3.14114 0.00000 0.00004 -0.00000 0.00004 -3.14109 D123 -3.13999 0.00000 0.00010 0.00000 0.00010 -3.13989 D124 -0.00138 0.00000 0.00009 0.00000 0.00009 -0.00129 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003083 0.000006 NO RMS Displacement 0.000780 0.000004 NO Predicted change in Energy=-8.954599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710348 2.595247 2 9 0 -3.549827 -0.978256 1.772326 3 9 0 -6.993187 -0.952020 -1.392024 4 8 0 -0.814890 0.230102 -1.271354 5 7 0 -2.110104 2.017351 0.699230 6 7 0 1.553249 -1.056710 0.251088 7 7 0 -1.842821 2.724438 -0.423196 8 7 0 -3.649911 3.570814 0.627748 9 7 0 8.624546 1.004022 -1.667004 10 6 0 -1.512285 -0.225097 -0.138770 11 6 0 -0.879974 -1.585518 0.283924 12 6 0 -1.358431 0.815106 0.998551 13 6 0 -2.998295 -0.432523 -0.467527 14 6 0 -0.817001 -2.562791 -0.894346 15 6 0 0.486859 -1.414899 0.895932 16 6 0 -3.943197 -0.794328 0.490853 17 6 0 -3.470603 -0.256779 -1.768117 18 6 0 2.655284 -0.987992 1.077172 19 6 0 -5.286948 -0.974764 0.214111 20 6 0 -4.810343 -0.427864 -2.099005 21 6 0 -3.193770 2.528172 1.301890 22 6 0 2.412470 -1.306149 2.384747 23 6 0 -5.696820 -0.783873 -1.096135 24 6 0 3.949632 -0.574727 0.501323 25 6 0 -2.793044 3.643557 -0.419562 26 6 0 5.148115 -0.723156 1.210030 27 6 0 3.983982 -0.018727 -0.783126 28 6 0 6.352231 -0.316842 0.657984 29 6 0 5.183020 0.389055 -1.346133 30 6 0 6.372921 0.242773 -0.624786 31 6 0 7.618198 0.663608 -1.201712 32 1 0 -1.534001 -2.002956 1.054631 33 1 0 -0.303025 1.077067 1.095203 34 1 0 -1.721738 0.427238 1.949156 35 1 0 -0.154816 -2.176439 -1.669807 36 1 0 -1.811698 -2.712808 -1.320761 37 1 0 -0.436253 -3.529563 -0.556748 38 1 0 -1.005261 1.178566 -1.369895 39 1 0 -2.756062 0.014988 -2.535249 40 1 0 -5.984587 -1.252107 0.993856 41 1 0 -5.164910 -0.289045 -3.112962 42 1 0 -3.601837 2.117731 2.214130 43 1 0 3.096824 -1.312799 3.220007 44 1 0 -2.862563 4.390566 -1.196900 45 1 0 5.149726 -1.170981 2.197644 46 1 0 3.056692 0.090767 -1.332869 47 1 0 7.276209 -0.436384 1.212099 48 1 0 5.201986 0.821339 -2.340122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446269 0.000000 3 F 8.749405 4.676593 0.000000 4 O 4.603204 4.266615 6.291529 0.000000 5 N 5.071077 3.492563 6.085640 2.958892 0.000000 6 N 2.560268 5.325571 8.703583 3.095448 4.803211 7 N 5.961698 4.630780 6.401659 2.828025 1.353237 8 N 7.154729 4.691919 5.976035 4.775383 2.188461 9 N 9.349832 12.805225 15.742151 9.479369 11.038959 10 C 3.851540 2.893287 5.669158 1.405815 2.467429 11 C 2.835540 3.116444 6.370361 2.391569 3.829669 12 C 3.661425 2.935489 6.370877 2.406271 1.449137 13 C 5.012196 2.370433 4.133248 2.419188 2.855186 14 C 3.922257 4.134033 6.402151 2.818225 5.018895 15 C 1.745967 4.153741 7.835822 3.016241 4.308509 16 C 5.231395 1.353049 3.587831 3.733783 3.362914 17 C 6.247535 3.614075 3.610181 2.745294 3.620832 18 C 2.535068 6.243936 9.959479 4.363649 5.646579 19 C 6.538393 2.333588 2.343382 4.863910 4.390949 20 C 7.394973 4.108410 2.353587 4.132986 4.593526 21 C 5.937440 3.555717 5.814162 4.190678 1.341070 22 C 1.716224 6.002629 10.141785 5.113022 5.860059 23 C 7.493165 3.588235 1.340296 4.989197 4.892313 24 C 3.982659 7.617097 11.111814 5.146921 6.593818 25 C 7.096638 5.170903 6.301286 4.036126 2.088695 26 C 4.708262 8.719831 12.419110 6.528660 7.775155 27 C 4.968184 8.013071 11.033587 4.830057 6.594003 28 C 6.082092 9.986490 13.516884 7.442386 8.778454 29 C 6.286814 9.373204 12.249923 6.000482 7.747549 30 C 6.761082 10.280953 13.441318 7.216844 8.767204 31 C 8.192486 11.673278 14.701669 8.444510 10.004302 32 H 2.777001 2.372478 6.073986 3.303616 4.076895 33 H 3.338455 3.901867 7.420361 2.565141 2.075202 34 H 3.336930 2.312703 6.391715 3.351555 2.059515 35 H 4.386445 4.980966 6.952675 2.527034 5.198400 36 H 4.789849 3.949297 5.472960 3.107537 5.152069 37 H 3.830210 4.650601 7.094702 3.845661 5.928533 38 H 5.213133 4.582603 6.355718 0.972386 2.491087 39 H 6.453402 4.491302 4.493918 2.326339 3.858571 40 H 6.945142 2.570810 2.607634 5.835571 5.078167 41 H 8.347631 5.191295 2.596875 4.752232 5.402232 42 H 5.814325 3.127783 5.824858 4.845494 2.128442 43 H 2.453392 6.810703 11.099970 6.152591 6.675052 44 H 8.044189 6.173563 6.755987 4.637669 3.129481 45 H 4.442691 8.712076 12.664280 7.040854 8.069438 46 H 4.894767 7.377746 10.104008 3.874577 5.876813 47 H 6.784172 10.854057 14.514235 8.489855 9.715283 48 H 7.107572 9.835904 12.359852 6.139595 8.008418 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973430 2.255307 0.000000 9 N 7.611106 10.680480 12.748200 0.000000 10 C 3.200167 2.981595 4.423339 10.324804 0.000000 11 C 2.490239 4.472450 5.863319 10.042297 1.558599 12 C 3.541226 2.429310 3.603096 10.334442 1.548933 13 C 4.650008 3.362065 4.201301 11.772546 1.536012 14 C 3.032884 5.406392 6.925551 10.122350 2.553259 15 C 1.296654 4.929667 6.483989 8.868019 2.546137 16 C 5.507926 4.198663 4.377124 12.877832 2.574836 17 C 5.473223 3.653237 4.519157 12.161105 2.547703 18 C 1.378992 6.022141 7.793598 6.865181 4.407851 19 C 6.840788 5.094337 4.849048 14.176878 3.864532 20 C 6.812759 4.642362 4.977067 13.517883 3.841982 21 C 6.040675 2.199887 1.322737 12.280471 3.533183 22 C 2.313651 6.499052 7.976482 7.768106 4.789625 23 C 7.379224 5.254940 5.111253 14.443821 4.328870 24 C 2.457148 6.729913 8.657629 5.389704 5.510399 25 C 6.436812 1.322013 1.355127 11.784932 4.084810 26 C 3.735491 7.964076 9.807267 4.831774 6.813828 27 C 2.838216 6.450282 8.552876 4.833435 5.537755 28 C 4.872699 8.807792 10.731151 3.509083 7.905304 29 C 4.220970 7.461117 9.593772 3.510732 6.830960 30 C 5.068042 8.584738 10.634936 2.595290 7.914012 31 C 6.469446 9.714113 11.780028 1.159791 9.235008 32 H 3.327488 4.962619 5.977140 10.938249 2.141368 33 H 2.951490 2.718517 4.199873 9.345408 2.163476 34 H 3.976315 3.304518 3.917402 10.975194 2.197463 35 H 2.803768 5.331228 7.108119 9.337695 2.827460 36 H 4.066477 5.510919 6.830784 11.083767 2.770461 37 H 3.275014 6.411613 7.883271 10.192357 3.500291 38 H 3.764308 1.996864 4.087493 9.635970 1.934687 39 H 5.242363 3.554700 4.842252 11.456451 2.710670 40 H 7.576863 5.913980 5.370783 15.019889 4.726423 41 H 7.552470 5.229933 5.584500 13.925226 4.710794 42 H 6.364395 3.227649 2.151829 12.875868 3.923163 43 H 3.355993 7.346585 8.722839 7.733449 5.805890 44 H 7.160230 2.101066 2.149709 11.985131 4.924149 45 H 4.091061 8.422517 10.118438 5.633872 7.122914 46 H 2.466974 5.636396 7.805976 5.652139 4.732990 47 H 5.836148 9.788856 11.652433 3.490274 8.894218 48 H 4.853320 7.544912 9.732622 3.492904 7.142998 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528858 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869158 2.494556 0.000000 16 C 3.170510 3.086917 1.393641 3.849590 4.491614 17 C 3.561991 3.642069 1.394810 3.622537 4.909166 18 C 3.672101 4.400824 5.887070 4.292277 2.217467 19 C 4.449642 4.387737 2.448794 4.871441 5.830562 20 C 4.739864 4.801617 2.438290 4.685712 6.164758 21 C 4.828287 2.528850 3.454672 6.032445 5.409219 22 C 3.915570 4.543232 6.178597 4.770858 2.436467 23 C 5.074367 5.076029 2.792961 5.197874 6.527206 24 C 4.939034 5.509483 7.016593 5.349868 3.585024 25 C 5.612303 3.474089 4.081526 6.530614 6.170597 26 C 6.159480 6.689253 8.322419 6.587509 4.722761 27 C 5.220297 5.693068 7.001644 5.434526 4.122911 28 C 7.352159 7.800743 9.418731 7.671500 5.972012 29 C 6.581483 6.962014 8.269272 6.702072 5.507725 30 C 7.534779 7.920643 9.396832 7.722619 6.301284 31 C 8.915414 9.243591 10.698152 9.036411 7.718568 32 H 1.093615 2.824083 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179838 2.621740 34 H 2.744585 1.089074 2.865160 4.224255 3.062785 35 H 2.166127 4.185471 3.545715 1.090457 2.752219 36 H 2.171153 4.246274 2.708454 1.092591 3.446979 37 H 2.164007 4.705902 4.020407 1.092515 2.726576 38 H 3.223503 2.422059 2.716994 3.776154 3.753193 39 H 3.745539 3.883466 2.129417 3.619042 4.932963 40 H 5.164517 5.067022 3.424222 5.655718 6.474234 41 H 5.619640 5.710778 3.422446 5.384839 7.020063 42 H 4.984805 2.864844 3.749579 6.270982 5.561884 43 H 4.950746 5.414069 7.177971 5.814500 3.496235 44 H 6.468159 4.457167 4.879815 7.254312 7.021539 45 H 6.339672 6.909303 8.604574 6.862898 4.847295 46 H 4.573980 5.045146 6.138853 4.715843 3.720030 47 H 8.288869 8.727476 10.410888 8.628950 6.866784 48 H 7.047611 7.361103 8.504316 7.054844 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793882 0.000000 19 C 1.383767 2.782776 7.988999 0.000000 20 C 2.755649 1.390561 8.132492 2.424203 0.000000 21 C 3.501204 4.154218 6.828275 4.223177 4.787227 22 C 6.651564 7.277225 1.367455 8.006405 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385039 24 C 7.895890 7.766038 1.475713 9.249699 9.138951 25 C 4.674026 4.182141 7.305870 5.286775 4.844222 26 C 9.119991 9.130672 2.510378 10.485500 10.497990 27 C 8.066272 7.523146 2.483067 9.373294 8.901634 28 C 10.307849 10.118184 3.780685 11.666206 11.498537 29 C 9.384176 8.687944 3.762728 10.673079 10.054923 30 C 10.427968 9.922285 4.269927 11.753242 11.299932 31 C 11.775237 11.141340 5.705402 13.085550 12.508600 32 H 2.753698 3.842846 4.310541 3.980988 4.812562 33 H 4.137416 4.473399 3.607823 5.461303 5.725705 34 H 2.924680 4.164676 4.682045 4.205558 5.163166 35 H 4.574987 3.832650 4.105480 5.597495 4.991558 36 H 3.392020 2.997361 5.355277 4.177798 3.849482 37 H 4.569205 4.624479 4.322832 5.536286 5.579584 38 H 3.998269 2.880401 4.907311 5.047648 4.194147 39 H 3.349861 1.083013 6.583177 3.865744 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899505 3.399194 1.083096 42 H 3.400926 4.638298 7.077411 4.050087 5.152055 43 H 7.568289 8.314305 2.211831 8.912762 9.570700 44 H 5.558723 4.721633 8.034111 6.054368 5.274932 45 H 9.259387 9.532738 2.740654 10.625303 10.872736 46 H 7.287510 6.551016 2.670796 8.552476 7.921249 47 H 11.248262 11.153830 4.655688 12.614229 12.531888 48 H 9.708716 8.758044 4.630040 10.943849 10.092838 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794312 8.840243 0.000000 24 C 7.829245 2.538727 9.780063 0.000000 25 C 2.089990 7.711103 5.337771 8.006599 0.000000 26 C 8.953581 3.033743 11.087592 1.400235 9.207918 27 C 7.896462 3.763313 9.716035 1.400044 7.711847 28 C 9.981726 4.413859 12.185018 2.421472 10.024067 29 C 9.042039 4.946629 10.945738 2.421408 8.664175 30 C 10.022810 5.209763 12.122492 2.794415 9.778669 31 C 11.253590 6.621347 13.393881 4.229915 10.857524 32 H 4.831883 4.222485 4.841592 5.693524 5.970053 33 H 3.241116 3.836216 6.112126 4.600675 3.883501 34 H 2.645705 4.504003 5.151880 5.938400 4.135605 35 H 6.340315 4.877271 5.743008 4.911800 6.511199 36 H 6.021320 5.792501 4.343434 6.409703 6.494503 37 H 6.910469 4.659526 5.958465 5.393195 7.551617 38 H 3.708024 5.652613 5.092822 5.579109 3.189903 39 H 4.607745 7.257099 3.370057 7.384772 4.200477 40 H 4.708933 8.511642 2.161046 9.969460 6.012588 41 H 5.595804 9.416793 2.143682 9.809156 5.324050 42 H 1.080353 6.922712 4.875050 8.198031 3.149384 43 H 7.616024 1.079835 9.810047 2.943344 8.514839 44 H 3.134032 8.550248 5.900677 8.599075 1.080329 45 H 9.170607 2.746971 11.342239 2.161770 9.649722 46 H 7.207717 4.023315 8.800284 2.145806 6.904771 47 H 10.881963 5.078145 13.181357 3.404476 10.986269 48 H 9.309471 5.884895 11.086396 3.404585 8.693329 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805344 6.145132 8.074216 7.523547 8.389467 33 H 5.741857 4.807007 6.813705 6.044020 6.944254 34 H 7.004612 6.341884 8.210344 7.650887 8.496041 35 H 6.206978 4.750955 7.156701 5.931191 7.039603 36 H 7.668286 6.413815 8.735320 7.651684 8.729709 37 H 6.494813 5.649397 7.607934 6.896008 7.784600 38 H 6.938054 5.164335 7.776967 6.238487 7.474521 39 H 8.777698 6.964141 9.657528 8.036351 9.329528 40 H 11.147357 10.200552 12.376776 11.527550 12.552397 41 H 11.190854 9.444757 12.118801 10.519561 11.815050 42 H 9.254216 8.431645 10.364950 9.635222 10.539009 43 H 2.931805 4.299621 4.260699 5.300769 5.285361 44 H 9.803796 8.154033 10.512502 8.986978 10.140299 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257878 3.317150 0.000000 34 H 9.859931 2.596394 1.778836 0.000000 35 H 8.288832 3.058563 4.272300 4.725597 0.000000 36 H 10.016850 2.494692 4.740899 4.534351 1.776170 37 H 9.103452 2.476312 4.895684 4.856778 1.774557 38 H 8.640458 4.034845 2.565180 3.477633 3.474084 39 H 10.479709 4.295668 4.508390 4.620569 3.509676 40 H 13.911371 4.513888 6.141292 4.680244 6.475779 41 H 12.960258 5.787039 6.573648 6.163890 5.544907 42 H 11.818275 4.753992 3.635538 2.542194 6.738458 43 H 6.625753 5.158460 4.667465 5.278384 5.935429 44 H 11.123695 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831608 6.000132 7.059253 6.641257 46 H 4.599205 5.581961 4.260989 5.806745 3.945572 47 H 2.674587 8.949791 7.729747 9.069297 8.158022 48 H 2.675619 8.054471 6.493998 8.154212 6.175057 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811596 0.000000 39 H 3.131721 4.675449 2.403594 0.000000 40 H 4.990401 6.194770 6.024050 4.948079 0.000000 41 H 4.508952 6.276574 4.742873 2.495744 4.297129 42 H 6.247732 7.042060 4.524320 5.262457 4.303762 43 H 6.831704 5.626771 6.640874 8.315183 9.350479 44 H 7.181754 8.308142 3.714357 4.576921 6.810742 45 H 7.950963 6.659785 7.492100 9.290225 11.199491 46 H 5.617953 5.090168 4.205252 5.936292 9.431950 47 H 9.705026 8.495802 8.823690 10.718807 13.287654 48 H 7.919663 7.341697 6.292763 8.001175 11.855547 41 42 43 44 45 41 H 0.000000 42 H 6.050924 0.000000 43 H 10.459963 7.592917 0.000000 44 H 5.556155 4.165025 9.356909 0.000000 45 H 11.634950 9.349104 2.297769 10.327173 0.000000 46 H 8.420673 7.811901 4.764482 7.317400 4.293870 47 H 13.172294 11.218710 4.718798 11.484661 2.456189 48 H 10.454797 9.996456 6.316746 8.892879 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628126 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618248433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196808398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000018 0.000027 -0.000055 Rot= 1.000000 0.000023 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2977 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1609 961. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 7 cycles NFock= 7 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 0.000000313 -0.000002343 -0.000001940 2 9 0.000000119 -0.000001895 -0.000000400 3 9 -0.000000258 0.000001460 0.000000107 4 8 0.000000387 0.000001066 0.000000735 5 7 0.000000236 -0.000000396 0.000002519 6 7 -0.000000084 0.000000151 -0.000001060 7 7 -0.000000427 0.000000277 0.000002876 8 7 0.000000104 -0.000000980 0.000004045 9 7 -0.000000350 0.000001622 -0.000000073 10 6 -0.000000416 0.000000075 0.000000040 11 6 -0.000000031 -0.000000107 -0.000001511 12 6 0.000000387 -0.000001096 0.000001169 13 6 -0.000000218 0.000000556 -0.000000233 14 6 -0.000000146 0.000000910 -0.000002433 15 6 0.000000130 -0.000001565 -0.000001297 16 6 -0.000000124 -0.000000462 -0.000000132 17 6 -0.000000021 0.000001782 0.000000589 18 6 0.000000162 -0.000001184 -0.000001323 19 6 0.000000251 -0.000000197 0.000000008 20 6 -0.000000505 0.000002091 0.000000379 21 6 0.000000009 -0.000001532 0.000003152 22 6 0.000000339 -0.000002687 -0.000001550 23 6 -0.000000041 0.000001141 -0.000000122 24 6 0.000000080 -0.000000564 -0.000001049 25 6 0.000000415 0.000000781 0.000004433 26 6 0.000000312 -0.000001270 -0.000001383 27 6 -0.000000037 0.000000806 -0.000000600 28 6 0.000000004 -0.000000703 -0.000001195 29 6 -0.000000147 0.000001259 -0.000000131 30 6 -0.000000153 0.000000586 -0.000000557 31 6 -0.000000060 0.000001086 -0.000000230 32 1 0.000000201 -0.000001119 -0.000001709 33 1 0.000000262 -0.000001196 0.000001250 34 1 0.000000317 -0.000001900 0.000000667 35 1 -0.000000248 0.000001661 -0.000002128 36 1 -0.000000144 0.000001324 -0.000002403 37 1 -0.000000066 0.000000543 -0.000003487 38 1 -0.000000392 0.000001516 0.000001360 39 1 -0.000000414 0.000002596 0.000000466 40 1 0.000000083 -0.000000986 -0.000000362 41 1 -0.000000421 0.000003198 0.000000501 42 1 0.000000304 -0.000002229 0.000002836 43 1 0.000000433 -0.000003325 -0.000001654 44 1 -0.000000140 0.000001214 0.000005008 45 1 0.000000332 -0.000002299 -0.000001782 46 1 -0.000000165 0.000001312 -0.000000261 47 1 0.000000159 -0.000001308 -0.000001335 48 1 -0.000000329 0.000002332 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005008 RMS 0.000001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000084 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 55 57 58 DE= -8.94D-08 DEPred=-8.95D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.25D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00176 0.00223 0.00286 0.00447 Eigenvalues --- 0.00597 0.00953 0.01137 0.01508 0.01570 Eigenvalues --- 0.01611 0.01844 0.01995 0.02030 0.02099 Eigenvalues --- 0.02134 0.02154 0.02174 0.02198 0.02203 Eigenvalues --- 0.02206 0.02212 0.02216 0.02239 0.02260 Eigenvalues --- 0.02276 0.02286 0.02295 0.02336 0.02460 Eigenvalues --- 0.02517 0.02727 0.02791 0.03845 0.03971 Eigenvalues --- 0.04909 0.05063 0.05372 0.05529 0.05623 Eigenvalues --- 0.05685 0.05761 0.06401 0.06690 0.07075 Eigenvalues --- 0.07817 0.08139 0.08439 0.09349 0.12230 Eigenvalues --- 0.13819 0.14258 0.14814 0.15761 0.15948 Eigenvalues --- 0.15995 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16017 0.16084 0.16117 0.16318 0.17045 Eigenvalues --- 0.17548 0.19018 0.19984 0.21543 0.21893 Eigenvalues --- 0.22591 0.22757 0.22974 0.23736 0.23936 Eigenvalues --- 0.24169 0.24436 0.24596 0.24901 0.24965 Eigenvalues --- 0.25141 0.25757 0.25836 0.26585 0.27151 Eigenvalues --- 0.28045 0.29169 0.29689 0.30844 0.31817 Eigenvalues --- 0.32356 0.32727 0.33343 0.34028 0.34509 Eigenvalues --- 0.34531 0.34636 0.34680 0.34845 0.35126 Eigenvalues --- 0.35452 0.35493 0.35515 0.35609 0.35666 Eigenvalues --- 0.35720 0.35764 0.35929 0.36048 0.36351 Eigenvalues --- 0.36447 0.40395 0.40997 0.42142 0.42624 Eigenvalues --- 0.42781 0.43145 0.44184 0.45725 0.46409 Eigenvalues --- 0.46573 0.46819 0.47222 0.47674 0.47783 Eigenvalues --- 0.47924 0.49112 0.49758 0.50205 0.51571 Eigenvalues --- 0.52450 0.53599 0.54615 0.55912 0.60675 Eigenvalues --- 0.63320 0.65814 1.28130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.10173559D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.00273 -0.00273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 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D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.528269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710372 2.595243 2 9 0 -3.549832 -0.978250 1.772325 3 9 0 -6.993181 -0.952000 -1.392036 4 8 0 -0.814884 0.230118 -1.271341 5 7 0 -2.110101 2.017353 0.699255 6 7 0 1.553249 -1.056702 0.251093 7 7 0 -1.842808 2.724458 -0.423157 8 7 0 -3.649949 3.570774 0.627745 9 7 0 8.624541 1.004014 -1.667024 10 6 0 -1.512283 -0.225089 -0.138761 11 6 0 -0.879973 -1.585513 0.283923 12 6 0 -1.358426 0.815108 0.998567 13 6 0 -2.998292 -0.432511 -0.467524 14 6 0 -0.816997 -2.562776 -0.894357 15 6 0 0.486860 -1.414899 0.895934 16 6 0 -3.943197 -0.794318 0.490851 17 6 0 -3.470595 -0.256764 -1.768115 18 6 0 2.655286 -0.987998 1.077174 19 6 0 -5.286948 -0.974751 0.214105 20 6 0 -4.810334 -0.427846 -2.099008 21 6 0 -3.193802 2.528136 1.301887 22 6 0 2.412475 -1.306175 2.384745 23 6 0 -5.696815 -0.783856 -1.096143 24 6 0 3.949633 -0.574731 0.501322 25 6 0 -2.793054 3.643554 -0.419538 26 6 0 5.148110 -0.723091 1.210055 27 6 0 3.983989 -0.018801 -0.783156 28 6 0 6.352224 -0.316780 0.658004 29 6 0 5.183026 0.388979 -1.346168 30 6 0 6.372920 0.242765 -0.624797 31 6 0 7.618196 0.663598 -1.201728 32 1 0 -1.534001 -2.002958 1.054625 33 1 0 -0.303020 1.077067 1.095214 34 1 0 -1.721729 0.427234 1.949171 35 1 0 -0.154810 -2.176415 -1.669811 36 1 0 -1.811692 -2.712789 -1.320775 37 1 0 -0.436249 -3.529550 -0.556766 38 1 0 -1.005256 1.178582 -1.369877 39 1 0 -2.756050 0.015004 -2.535243 40 1 0 -5.984590 -1.252094 0.993846 41 1 0 -5.164897 -0.289025 -3.112967 42 1 0 -3.601884 2.117675 2.214111 43 1 0 3.096831 -1.312846 3.220003 44 1 0 -2.862570 4.390572 -1.196868 45 1 0 5.149718 -1.170857 2.197696 46 1 0 3.056704 0.090642 -1.332918 47 1 0 7.276197 -0.436268 1.212138 48 1 0 5.201996 0.821210 -2.340180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603205 4.266615 6.291528 0.000000 5 N 5.071086 3.492555 6.085641 2.958893 0.000000 6 N 2.560266 5.325574 8.703580 3.095442 4.803207 7 N 5.961706 4.630780 6.401674 2.828034 1.353238 8 N 7.154743 4.691876 5.975969 4.775364 2.188461 9 N 9.349837 12.805228 15.742136 9.479358 11.038962 10 C 3.851545 2.893287 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370360 2.391568 3.829668 12 C 3.661434 2.935489 6.370880 2.406269 1.449137 13 C 5.012201 2.370433 4.133247 2.419187 2.855187 14 C 3.922254 4.134043 6.402151 2.818223 5.018895 15 C 1.745966 4.153746 7.835821 3.016239 4.308508 16 C 5.231403 1.353049 3.587831 3.733783 3.362911 17 C 6.247537 3.614075 3.610181 2.745294 3.620838 18 C 2.535069 6.243943 9.959478 4.363646 5.646580 19 C 6.538400 2.333588 2.343382 4.863909 4.390947 20 C 7.394976 4.108410 2.353587 4.132985 4.593532 21 C 5.937455 3.555673 5.814108 4.190661 1.341071 22 C 1.716225 6.002641 10.141789 5.113023 5.860069 23 C 7.493171 3.588235 1.340295 4.989197 4.892314 24 C 3.982661 7.617103 11.111810 5.146916 6.593820 25 C 7.096649 5.170884 6.301265 4.036121 2.088696 26 C 4.708264 8.719831 12.419108 6.528647 7.775126 27 C 4.968187 8.013082 11.033579 4.830059 6.594043 28 C 6.082095 9.986489 13.516878 7.442372 8.778430 29 C 6.286817 9.373213 12.249912 6.000480 7.747584 30 C 6.761086 10.280958 13.441309 7.216835 8.767208 31 C 8.192491 11.673282 14.701657 8.444500 10.004307 32 H 2.777002 2.372488 6.073987 3.303615 4.076896 33 H 3.338469 3.901871 7.420363 2.565134 2.075202 34 H 3.336935 2.312709 6.391726 3.351554 2.059515 35 H 4.386439 4.980972 6.952674 2.527030 5.198397 36 H 4.789848 3.949308 5.472960 3.107534 5.152069 37 H 3.830205 4.650613 7.094703 3.845658 5.928533 38 H 5.213139 4.582600 6.355715 0.972386 2.491090 39 H 6.453401 4.491301 4.493918 2.326338 3.858579 40 H 6.945153 2.570810 2.607632 5.835571 5.078162 41 H 8.347632 5.191295 2.596875 4.752232 5.402240 42 H 5.814344 3.127721 5.824784 4.845474 2.128443 43 H 2.453391 6.810716 11.099976 6.152595 6.675069 44 H 8.044200 6.173548 6.755970 4.637666 3.129482 45 H 4.442693 8.712073 12.664284 7.040840 8.069386 46 H 4.894770 7.377763 10.103999 3.874589 5.876889 47 H 6.784174 10.854053 14.514230 8.489837 9.715241 48 H 7.107575 9.835916 12.359838 6.139597 8.008476 6 7 8 9 10 6 N 0.000000 7 N 5.126889 0.000000 8 N 6.973426 2.255306 0.000000 9 N 7.611103 10.680474 12.748229 0.000000 10 C 3.200164 2.981603 4.423316 10.324799 0.000000 11 C 2.490238 4.472456 5.863299 10.042292 1.558599 12 C 3.541220 2.429309 3.603093 10.334442 1.548934 13 C 4.650005 3.362078 4.201258 11.772537 1.536012 14 C 3.032882 5.406400 6.925522 10.122333 2.553258 15 C 1.296654 4.929668 6.483984 8.868018 2.546137 16 C 5.507926 4.198671 4.377072 12.877829 2.574836 17 C 5.473217 3.653257 4.519110 12.161089 2.547702 18 C 1.378991 6.022140 7.793611 6.865183 4.407851 19 C 6.840787 5.094345 4.848985 14.176871 3.864532 20 C 6.812754 4.642382 4.977011 13.517865 3.841981 21 C 6.040672 2.199887 1.322736 12.280497 3.533161 22 C 2.313650 6.499057 7.976507 7.768113 4.789629 23 C 7.379221 5.254955 5.111189 14.443808 4.328869 24 C 2.457147 6.729910 8.657647 5.389705 5.510397 25 C 6.436808 1.322013 1.355127 11.784943 4.084802 26 C 3.735496 7.964038 9.807253 4.831774 6.813820 27 C 2.838205 6.450320 8.552935 4.833435 5.537761 28 C 4.872702 8.807757 10.731144 3.509085 7.905296 29 C 4.220962 7.461149 9.593832 3.510732 6.830964 30 C 5.068040 8.584734 10.634962 2.595290 7.914009 31 C 6.469444 9.714108 11.780057 1.159790 9.235004 32 H 3.327487 4.962627 5.977119 10.938246 2.141369 33 H 2.951482 2.718509 4.199885 9.345408 2.163475 34 H 3.976306 3.304518 3.917402 10.975191 2.197465 35 H 2.803764 5.331233 7.108090 9.337672 2.827458 36 H 4.066474 5.510930 6.830746 11.083747 2.770461 37 H 3.275013 6.411621 7.883244 10.192339 3.500291 38 H 3.764304 1.996874 4.087478 9.635962 1.934687 39 H 5.242354 3.554724 4.842215 11.456430 2.710669 40 H 7.576864 5.913986 5.370720 15.019886 4.726423 41 H 7.552464 5.229956 5.584446 13.925204 4.710794 42 H 6.364394 3.227649 2.151828 12.875905 3.923135 43 H 3.355992 7.346596 8.722877 7.733463 5.805897 44 H 7.160226 2.101066 2.149709 11.985138 4.924144 45 H 4.091074 8.422456 10.118397 5.633872 7.122904 46 H 2.466955 5.636477 7.806069 5.652139 4.733005 47 H 5.836154 9.788802 11.652407 3.490275 8.894206 48 H 4.853308 7.544971 9.732709 3.492903 7.143005 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494555 0.000000 16 C 3.170513 3.086919 1.393641 3.849594 4.491617 17 C 3.561987 3.642072 1.394809 3.622531 4.909163 18 C 3.672101 4.400824 5.887070 4.292273 2.217468 19 C 4.449644 4.387739 2.448793 4.871445 5.830564 20 C 4.739862 4.801622 2.438290 4.685707 6.164756 21 C 4.828267 2.528848 3.454631 6.032419 5.409214 22 C 3.915571 4.543239 6.178602 4.770853 2.436467 23 C 5.074367 5.076033 2.792961 5.197874 6.527206 24 C 4.939032 5.509483 7.016591 5.349860 3.585024 25 C 5.612297 3.474088 4.081511 6.530604 6.170595 26 C 6.159487 6.689230 8.322414 6.587525 4.722767 27 C 5.220284 5.693096 7.001644 5.434486 4.122905 28 C 7.352162 7.800723 9.418723 7.671508 5.972015 29 C 6.581472 6.962037 8.269270 6.702034 5.507719 30 C 7.534775 7.920644 9.396827 7.722605 6.301284 31 C 8.915410 9.243592 10.698145 9.036395 7.718568 32 H 1.093616 2.824086 2.631994 2.150819 2.110657 33 H 2.842605 1.091717 3.462004 4.179835 2.621740 34 H 2.744586 1.089074 2.865169 4.224257 3.062780 35 H 2.166126 4.185468 3.545714 1.090457 2.752217 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164008 4.705903 4.020408 1.092515 2.726576 38 H 3.223502 2.422059 2.716993 3.776151 3.753192 39 H 3.745532 3.883468 2.129415 3.619031 4.932957 40 H 5.164521 5.067025 3.424222 5.655725 6.474238 41 H 5.619637 5.710782 3.422445 5.384832 7.020060 42 H 4.984780 2.864845 3.749526 6.270949 5.561879 43 H 4.950746 5.414082 7.177978 5.814493 3.496235 44 H 6.468154 4.457166 4.879805 7.254305 7.021538 45 H 6.339688 6.909263 8.604570 6.862938 4.847307 46 H 4.573958 5.045200 6.138857 4.715773 3.720018 47 H 8.288876 8.727444 10.410879 8.628972 6.866790 48 H 7.047593 7.361141 8.504315 7.054788 6.140450 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793879 0.000000 19 C 1.383766 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501153 4.154178 6.828288 4.223121 4.787180 22 C 6.651571 7.277226 1.367456 8.006411 8.546605 23 C 2.365129 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766031 1.475713 9.249699 9.138945 25 C 4.674007 4.182128 7.305876 5.286752 4.844206 26 C 9.119989 9.130664 2.510380 10.485499 10.497984 27 C 8.066276 7.523137 2.483067 9.373294 8.901623 28 C 10.307846 10.118173 3.780686 11.666203 11.498528 29 C 9.384177 8.687933 3.762728 10.673076 10.054910 30 C 10.427967 9.922273 4.269929 11.753239 11.299920 31 C 11.775235 11.141326 5.705404 13.085545 12.508585 32 H 2.753703 3.842844 4.310542 3.980992 4.812561 33 H 4.137418 4.473398 3.607824 5.461304 5.725705 34 H 2.924690 4.164685 4.682042 4.205568 5.163177 35 H 4.574990 3.832644 4.105472 5.597497 4.991554 36 H 3.392026 2.997354 5.355273 4.177803 3.849476 37 H 4.569211 4.624473 4.322827 5.536291 5.579579 38 H 3.998267 2.880400 4.907310 5.047645 4.194146 39 H 3.349861 1.083013 6.583170 3.865743 2.146276 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400857 4.638246 7.077429 4.050008 5.151993 43 H 7.568298 8.314308 2.211832 8.912771 9.570703 44 H 5.558709 4.721626 8.034115 6.054350 5.274922 45 H 9.259385 9.532734 2.740657 10.625304 10.872735 46 H 7.287517 6.551009 2.670794 8.552477 7.921238 47 H 11.248257 11.153819 4.655690 12.614224 12.531879 48 H 9.708719 8.758032 4.630040 10.943847 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877853 0.000000 23 C 4.794258 8.840247 0.000000 24 C 7.829263 2.538730 9.780060 0.000000 25 C 2.089990 7.711119 5.337750 8.006606 0.000000 26 C 8.953569 3.033741 11.087589 1.400235 9.207890 27 C 7.896517 3.763321 9.716030 1.400044 7.711898 28 C 9.981720 4.413860 12.185012 2.421473 10.024044 29 C 9.042092 4.946637 10.945729 2.421408 8.664223 30 C 10.022835 5.209769 12.122484 2.794417 9.778680 31 C 11.253617 6.621354 13.393871 4.229916 10.857536 32 H 4.831862 4.222486 4.841594 5.693524 5.970047 33 H 3.241131 3.836228 6.112127 4.600675 3.883503 34 H 2.645707 4.504006 5.151891 5.938396 4.135605 35 H 6.340289 4.877263 5.743007 4.911788 6.511187 36 H 6.021286 5.792497 4.343434 6.409695 6.494490 37 H 6.910445 4.659518 5.958466 5.393187 7.551608 38 H 3.708012 5.652618 5.092820 5.579106 3.189899 39 H 4.607713 7.257096 3.370057 7.384761 4.200470 40 H 4.708878 8.511652 2.161045 9.969463 6.012564 41 H 5.595761 9.416793 2.143682 9.809148 5.324037 42 H 1.080353 6.922744 4.874977 8.198056 3.149384 43 H 7.616061 1.079835 9.810053 2.943350 8.514864 44 H 3.134032 8.550261 5.900661 8.599081 1.080329 45 H 9.170570 2.746962 11.342240 2.161771 9.649668 46 H 7.207801 4.023325 8.800278 2.145805 6.904862 47 H 10.881941 5.078144 13.181351 3.404477 10.986225 48 H 9.309547 5.884905 11.086385 3.404585 8.693407 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787865 1.385986 2.425247 0.000000 30 C 2.408261 2.408420 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454859 1.435500 32 H 6.805352 6.145122 8.074221 7.523537 8.389465 33 H 5.741827 4.807042 6.813680 6.044048 6.944256 34 H 7.004586 6.341906 8.210321 7.650905 8.496039 35 H 6.206991 4.750906 7.156706 5.931145 7.039584 36 H 7.668301 6.413776 8.735327 7.651646 8.729694 37 H 6.494839 5.649346 7.607951 6.895960 7.784585 38 H 6.938035 5.164352 7.776948 6.238499 7.474516 39 H 8.777687 6.964128 9.657513 8.036335 9.329511 40 H 11.147359 10.200555 12.376776 11.527551 12.552397 41 H 11.190847 9.444743 12.118790 10.519543 11.815034 42 H 9.254214 8.431703 10.364956 9.635280 10.539043 43 H 2.931799 4.299637 4.260700 5.300786 5.285373 44 H 9.803765 8.154084 10.512475 8.987027 10.140308 45 H 1.084404 3.401710 2.132163 3.872101 3.385412 46 H 3.391585 1.083547 3.871719 2.147190 3.394387 47 H 2.147330 3.872223 1.084007 3.406953 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155968 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257879 3.317155 0.000000 34 H 9.859930 2.596399 1.778836 0.000000 35 H 8.288811 3.058563 4.272292 4.725596 0.000000 36 H 10.016832 2.494694 4.740897 4.534356 1.776170 37 H 9.103436 2.476313 4.895683 4.856781 1.774557 38 H 8.640452 4.034845 2.565174 3.477633 3.474079 39 H 10.479690 4.295664 4.508387 4.620575 3.509664 40 H 13.911370 4.513894 6.141295 4.680254 6.475784 41 H 12.960239 5.787037 6.573648 6.163901 5.544900 42 H 11.818312 4.753964 3.635560 2.542198 6.738427 43 H 6.625766 5.158461 4.667483 5.278391 5.935419 44 H 11.123704 6.907354 4.773285 5.187208 7.119057 45 H 4.584178 6.831625 6.000082 7.059210 6.641293 46 H 4.599206 5.581943 4.261057 5.806791 3.945487 47 H 2.674588 8.949800 7.729709 9.069263 8.158040 48 H 2.675618 8.054457 6.494043 8.154244 6.174991 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811593 0.000000 39 H 3.131709 4.675437 2.403595 0.000000 40 H 4.990409 6.194780 6.024047 4.948078 0.000000 41 H 4.508944 6.276566 4.742873 2.495745 4.297128 42 H 6.247687 7.042029 4.524306 5.262416 4.303682 43 H 6.831698 5.626759 6.640883 8.315182 9.350491 44 H 7.181744 8.308135 3.714354 4.576920 6.810721 45 H 7.951001 6.659844 7.492072 9.290218 11.199495 46 H 5.617886 5.090080 4.205295 5.936280 9.431955 47 H 9.705046 8.495837 8.823663 10.718792 13.287653 48 H 7.919605 7.341626 6.292788 8.001157 11.855548 41 42 43 44 45 41 H 0.000000 42 H 6.050866 0.000000 43 H 10.459965 7.592963 0.000000 44 H 5.556148 4.165024 9.356932 0.000000 45 H 11.634950 9.349078 2.297742 10.327115 0.000000 46 H 8.420656 7.811983 4.764501 7.317494 4.293870 47 H 13.172284 11.218700 4.718793 11.484611 2.456188 48 H 10.454774 9.996534 6.316767 8.892959 4.956145 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628013533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206572453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2272 1744. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000002425 -0.000001616 2 9 0.000000251 -0.000001850 -0.000000368 3 9 -0.000000323 0.000001466 0.000000028 4 8 0.000000052 0.000001341 0.000000497 5 7 -0.000000639 -0.000000526 0.000001573 6 7 -0.000000038 -0.000000090 -0.000001562 7 7 -0.000000127 0.000000360 0.000003073 8 7 -0.000000348 -0.000000303 0.000004208 9 7 0.000000078 0.000001621 -0.000000283 10 6 -0.000000069 0.000000142 0.000000038 11 6 -0.000000123 -0.000000226 -0.000001220 12 6 0.000000536 -0.000001197 0.000001302 13 6 0.000000111 0.000000509 0.000000578 14 6 -0.000000108 0.000001006 -0.000002193 15 6 0.000000052 -0.000001577 -0.000001558 16 6 0.000000005 -0.000000378 -0.000000234 17 6 -0.000000465 0.000001785 -0.000000056 18 6 0.000000445 -0.000001303 -0.000000961 19 6 -0.000000310 -0.000000277 -0.000000344 20 6 -0.000000224 0.000002263 0.000000187 21 6 0.000000586 -0.000001495 0.000003852 22 6 0.000000129 -0.000002493 -0.000001728 23 6 0.000000127 0.000001043 0.000000482 24 6 -0.000000104 -0.000000485 -0.000001029 25 6 0.000000639 0.000000194 0.000004132 26 6 0.000000152 -0.000001550 -0.000001159 27 6 0.000000070 0.000000847 -0.000000360 28 6 0.000000537 -0.000000546 -0.000001214 29 6 -0.000000293 0.000001440 -0.000000725 30 6 -0.000000220 0.000000356 -0.000000369 31 6 -0.000000646 0.000001168 0.000000067 32 1 0.000000195 -0.000001018 -0.000001893 33 1 0.000000072 -0.000001060 0.000001356 34 1 0.000000243 -0.000002063 0.000000736 35 1 -0.000000258 0.000001586 -0.000002216 36 1 -0.000000183 0.000001299 -0.000002455 37 1 -0.000000096 0.000000561 -0.000003458 38 1 -0.000000196 0.000001474 0.000001418 39 1 -0.000000502 0.000002623 0.000000378 40 1 0.000000177 -0.000000987 -0.000000319 41 1 -0.000000351 0.000003205 0.000000510 42 1 0.000000351 -0.000002433 0.000002785 43 1 0.000000409 -0.000003264 -0.000001610 44 1 -0.000000137 0.000001187 0.000004969 45 1 0.000000355 -0.000002283 -0.000001864 46 1 -0.000000075 0.000001406 -0.000000341 47 1 0.000000057 -0.000001384 -0.000001297 48 1 -0.000000391 0.000002330 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000121 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 29 57 59 DE= 7.28D-12 DEPred=-2.53D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00162 0.00277 0.00323 0.00481 Eigenvalues --- 0.00590 0.00963 0.01116 0.01429 0.01499 Eigenvalues --- 0.01569 0.01842 0.01992 0.02022 0.02099 Eigenvalues --- 0.02127 0.02153 0.02171 0.02186 0.02202 Eigenvalues --- 0.02207 0.02212 0.02215 0.02237 0.02260 Eigenvalues --- 0.02271 0.02280 0.02287 0.02324 0.02440 Eigenvalues --- 0.02519 0.02719 0.02776 0.03903 0.03909 Eigenvalues --- 0.04917 0.05026 0.05438 0.05510 0.05624 Eigenvalues --- 0.05688 0.05850 0.06434 0.06729 0.06949 Eigenvalues --- 0.07826 0.08207 0.08441 0.09358 0.12168 Eigenvalues --- 0.14012 0.14225 0.14904 0.15738 0.15940 Eigenvalues --- 0.15990 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16031 0.16083 0.16125 0.16294 0.16951 Eigenvalues --- 0.17548 0.18560 0.20344 0.21557 0.21934 Eigenvalues --- 0.22612 0.22761 0.22976 0.23755 0.24005 Eigenvalues --- 0.24153 0.24450 0.24613 0.24951 0.25037 Eigenvalues --- 0.25175 0.25734 0.25843 0.26618 0.27161 Eigenvalues --- 0.27733 0.29277 0.29677 0.31291 0.31826 Eigenvalues --- 0.32446 0.32771 0.33161 0.33879 0.34510 Eigenvalues --- 0.34544 0.34657 0.34678 0.34841 0.35089 Eigenvalues --- 0.35466 0.35493 0.35521 0.35594 0.35654 Eigenvalues --- 0.35700 0.35755 0.35967 0.36045 0.36261 Eigenvalues --- 0.36451 0.40241 0.41375 0.42079 0.42680 Eigenvalues --- 0.42884 0.43272 0.44280 0.45730 0.46357 Eigenvalues --- 0.46526 0.46719 0.47359 0.47692 0.47785 Eigenvalues --- 0.47916 0.49077 0.49506 0.49977 0.51440 Eigenvalues --- 0.52503 0.53591 0.54677 0.56052 0.60899 Eigenvalues --- 0.63367 0.65643 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.74488104D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.23166527D-04 Quartic linear search produced a step of -0.47888. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 0.00000 -0.00000 0.00000 -0.00000 1.94830 A26 1.90782 -0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 A85 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D2 3.14110 0.00000 0.00000 0.00002 0.00002 3.14112 D3 -0.00556 0.00000 -0.00000 0.00000 0.00000 -0.00556 D4 3.12241 -0.00000 -0.00000 0.00000 -0.00000 3.12240 D5 -2.83762 0.00000 0.00000 0.00000 0.00000 -2.83762 D6 -0.75214 -0.00000 0.00000 0.00000 0.00000 -0.75213 D7 1.36228 -0.00000 0.00000 -0.00000 0.00000 1.36228 D8 3.03665 0.00000 0.00001 0.00000 0.00001 3.03666 D9 0.01063 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.127748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710294 2.595260 2 9 0 -3.549845 -0.978299 1.772307 3 9 0 -6.993173 -0.951991 -1.392077 4 8 0 -0.814872 0.230128 -1.271316 5 7 0 -2.110123 2.017339 0.699277 6 7 0 1.553255 -1.056719 0.251087 7 7 0 -1.842819 2.724453 -0.423127 8 7 0 -3.649961 3.570769 0.627775 9 7 0 8.624552 1.003957 -1.667059 10 6 0 -1.512283 -0.225093 -0.138750 11 6 0 -0.879969 -1.585517 0.283928 12 6 0 -1.358446 0.815094 0.998589 13 6 0 -2.998289 -0.432516 -0.467529 14 6 0 -0.816993 -2.562776 -0.894355 15 6 0 0.486865 -1.414897 0.895936 16 6 0 -3.943201 -0.794343 0.490833 17 6 0 -3.470585 -0.256743 -1.768119 18 6 0 2.655288 -0.987977 1.077174 19 6 0 -5.286950 -0.974773 0.214074 20 6 0 -4.810321 -0.427820 -2.099024 21 6 0 -3.193822 2.528122 1.301910 22 6 0 2.412469 -1.306100 2.384756 23 6 0 -5.696808 -0.783853 -1.096171 24 6 0 3.949637 -0.574726 0.501315 25 6 0 -2.793059 3.643554 -0.419502 26 6 0 5.148111 -0.723066 1.210057 27 6 0 3.983998 -0.018830 -0.783178 28 6 0 6.352227 -0.316769 0.658000 29 6 0 5.183037 0.388934 -1.346197 30 6 0 6.372928 0.242740 -0.624816 31 6 0 7.618206 0.663557 -1.201754 32 1 0 -1.533993 -2.002968 1.054630 33 1 0 -0.303043 1.077059 1.095255 34 1 0 -1.721761 0.427211 1.949185 35 1 0 -0.154815 -2.176409 -1.669814 36 1 0 -1.811690 -2.712796 -1.320766 37 1 0 -0.436234 -3.529547 -0.556770 38 1 0 -1.005245 1.178593 -1.369844 39 1 0 -2.756038 0.015043 -2.535239 40 1 0 -5.984596 -1.252133 0.993807 41 1 0 -5.164878 -0.288978 -3.112982 42 1 0 -3.601910 2.117655 2.214129 43 1 0 3.096818 -1.312729 3.220019 44 1 0 -2.862566 4.390581 -1.196825 45 1 0 5.149715 -1.170807 2.197709 46 1 0 3.056717 0.090598 -1.332948 47 1 0 7.276197 -0.436242 1.212143 48 1 0 5.202011 0.821138 -2.340220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603164 4.266616 6.291533 0.000000 5 N 5.071026 3.492569 6.085627 2.958891 0.000000 6 N 2.560267 5.325588 8.703585 3.095435 4.803233 7 N 5.961640 4.630792 6.401660 2.828030 1.353237 8 N 7.154682 4.691908 5.975971 4.775370 2.188460 9 N 9.349835 12.805253 15.742130 9.479354 11.039010 10 C 3.851514 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116444 6.370370 2.391566 3.829669 12 C 3.661377 2.935494 6.370872 2.406268 1.449137 13 C 5.012187 2.370434 4.133248 2.419190 2.855182 14 C 3.922281 4.134021 6.402152 2.818229 5.018894 15 C 1.745966 4.153753 7.835831 3.016224 4.308511 16 C 5.231398 1.353050 3.587831 3.733785 3.362912 17 C 6.247528 3.614076 3.610181 2.745299 3.620822 18 C 2.535068 6.243955 9.959482 4.363621 5.646580 19 C 6.538403 2.333588 2.343382 4.863913 4.390944 20 C 7.394974 4.108410 2.353587 4.132990 4.593513 21 C 5.937398 3.555702 5.814105 4.190665 1.341071 22 C 1.716224 6.002643 10.141792 5.112982 5.860027 23 C 7.493174 3.588234 1.340296 4.989201 4.892302 24 C 3.982660 7.617120 11.111811 5.146898 6.593837 25 C 7.096582 5.170907 6.301261 4.036122 2.088694 26 C 4.708263 8.719845 12.419109 6.528626 7.775132 27 C 4.968187 8.013107 11.033578 4.830054 6.594086 28 C 6.082094 9.986507 13.516879 7.442356 8.778447 29 C 6.286817 9.373240 12.249909 6.000479 7.747635 30 C 6.761084 10.280980 13.441307 7.216827 8.767245 31 C 8.192488 11.673306 14.701653 8.444495 10.004350 32 H 2.777008 2.372481 6.074008 3.303616 4.076895 33 H 3.338392 3.901873 7.420357 2.565136 2.075202 34 H 3.336891 2.312712 6.391714 3.351554 2.059515 35 H 4.386467 4.980953 6.952659 2.527033 5.198398 36 H 4.789868 3.949274 5.472960 3.107555 5.152069 37 H 3.830252 4.650596 7.094715 3.845661 5.928533 38 H 5.213084 4.582607 6.355719 0.972386 2.491087 39 H 6.453391 4.491304 4.493917 2.326346 3.858561 40 H 6.945159 2.570809 2.607634 5.835574 5.078162 41 H 8.347631 5.191295 2.596876 4.752237 5.402216 42 H 5.814294 3.127754 5.824784 4.845479 2.128443 43 H 2.453390 6.810716 11.099977 6.152546 6.675008 44 H 8.044131 6.173570 6.755968 4.637668 3.129481 45 H 4.442692 8.712082 12.664288 7.040814 8.069376 46 H 4.894771 7.377791 10.103997 3.874592 5.876947 47 H 6.784172 10.854068 14.514230 8.489819 9.715251 48 H 7.107575 9.835946 12.359833 6.139603 8.008542 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973449 2.255307 0.000000 9 N 7.611104 10.680511 12.748272 0.000000 10 C 3.200172 2.981601 4.423324 10.324811 0.000000 11 C 2.490238 4.472454 5.863307 10.042292 1.558599 12 C 3.541250 2.429309 3.603094 10.334486 1.548933 13 C 4.650010 3.362073 4.201269 11.772542 1.536012 14 C 3.032874 5.406400 6.925529 10.122323 2.553258 15 C 1.296654 4.929662 6.483988 8.868018 2.546134 16 C 5.507936 4.198672 4.377093 12.877841 2.574836 17 C 5.473219 3.653239 4.519108 12.161081 2.547703 18 C 1.378992 6.022125 7.793605 6.865182 4.407846 19 C 6.840796 5.094343 4.849004 14.176879 3.864533 20 C 6.812756 4.642362 4.977006 13.517854 3.841982 21 C 6.040700 2.199888 1.322737 12.280547 3.533167 22 C 2.313651 6.499002 7.976458 7.768111 4.789607 23 C 7.379226 5.254943 5.111194 14.443805 4.328870 24 C 2.457148 6.729912 8.657656 5.389704 5.510399 25 C 6.436824 1.322012 1.355127 11.784978 4.084806 26 C 3.735496 7.964030 9.807249 4.831775 6.813817 27 C 2.838209 6.450351 8.552973 4.833433 5.537774 28 C 4.872702 8.807760 10.731152 3.509085 7.905297 29 C 4.220965 7.461190 9.593878 3.510730 6.830979 30 C 5.068041 8.584758 10.634992 2.595290 7.914018 31 C 6.469445 9.714141 11.780095 1.159790 9.235015 32 H 3.327487 4.962625 5.977129 10.938245 2.141370 33 H 2.951521 2.718510 4.199879 9.345463 2.163476 34 H 3.976344 3.304517 3.917402 10.975247 2.197465 35 H 2.803761 5.331231 7.108095 9.337666 2.827457 36 H 4.066469 5.510935 6.830758 11.083740 2.770465 37 H 3.274994 6.411619 7.883253 10.192313 3.500292 38 H 3.764301 1.996869 4.087482 9.635965 1.934688 39 H 5.242356 3.554700 4.842205 11.456417 2.710674 40 H 7.576874 5.913987 5.370743 15.019898 4.726423 41 H 7.552463 5.229929 5.584432 13.925184 4.710795 42 H 6.364426 3.227650 2.151829 12.875959 3.923143 43 H 3.355993 7.346520 8.722804 7.733460 5.805867 44 H 7.160237 2.101066 2.149709 11.985167 4.924148 45 H 4.091073 8.422432 10.118376 5.633872 7.122895 46 H 2.466962 5.636525 7.806122 5.652136 4.733025 47 H 5.836153 9.788797 11.652405 3.490278 8.894205 48 H 4.853312 7.545030 9.732773 3.492901 7.143026 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526139 2.528857 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896303 3.869161 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849582 4.491623 17 C 3.561998 3.642065 1.394810 3.622540 4.909167 18 C 3.672102 4.400829 5.887068 4.292277 2.217468 19 C 4.449648 4.387736 2.448794 4.871435 5.830573 20 C 4.739872 4.801613 2.438290 4.685716 6.164762 21 C 4.828274 2.528849 3.454639 6.032424 5.409221 22 C 3.915571 4.543206 6.178590 4.770872 2.436467 23 C 5.074374 5.076025 2.792961 5.197873 6.527213 24 C 4.939033 5.509503 7.016591 5.349859 3.585025 25 C 5.612300 3.474088 4.081517 6.530609 6.170592 26 C 6.159487 6.689241 8.322412 6.587529 4.722766 27 C 5.220288 5.693140 7.001650 5.434477 4.122908 28 C 7.352163 7.800743 9.418724 7.671510 5.972015 29 C 6.581475 6.962086 8.269277 6.702023 5.507722 30 C 7.534776 7.920681 9.396830 7.722599 6.301285 31 C 8.915411 9.243633 10.698150 9.036387 7.718568 32 H 1.093615 2.824080 2.632005 2.150817 2.110658 33 H 2.842606 1.091717 3.462002 4.179843 2.621742 34 H 2.744589 1.089074 2.865163 4.224256 3.062796 35 H 2.166128 4.185474 3.545701 1.090457 2.752222 36 H 2.171153 4.246275 2.708451 1.092591 3.446979 37 H 2.164008 4.705903 4.020409 1.092515 2.726575 38 H 3.223501 2.422057 2.716997 3.776158 3.753178 39 H 3.745547 3.883463 2.129418 3.619053 4.932961 40 H 5.164522 5.067022 3.424223 5.655710 6.474247 41 H 5.619649 5.710772 3.422445 5.384846 7.020065 42 H 4.984789 2.864844 3.749536 6.270954 5.561891 43 H 4.950746 5.414034 7.177961 5.814517 3.496235 44 H 6.468158 4.457166 4.879811 7.254311 7.021532 45 H 6.339688 6.909259 8.604565 6.862947 4.847306 46 H 4.573964 5.045258 6.138867 4.715759 3.720024 47 H 8.288876 8.727458 10.410878 8.628975 6.866789 48 H 7.047597 7.361201 8.504325 7.054772 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793873 0.000000 19 C 1.383767 2.782776 7.989008 0.000000 20 C 2.755648 1.390561 8.132485 2.424202 0.000000 21 C 3.501170 4.154173 6.828290 4.223132 4.787172 22 C 6.651569 7.277213 1.367455 8.006415 8.546599 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766024 1.475713 9.249707 9.138939 25 C 4.674021 4.182120 7.305860 5.286763 4.844196 26 C 9.119995 9.130657 2.510379 10.485505 10.497978 27 C 8.066289 7.523132 2.483068 9.373303 8.901617 28 C 10.307854 10.118166 3.780686 11.666210 11.498521 29 C 9.384191 8.687928 3.762729 10.673086 10.054902 30 C 10.427978 9.922266 4.269928 11.753247 11.299911 31 C 11.775247 11.141319 5.705403 13.085554 12.508576 32 H 2.753712 3.842864 4.310543 3.981006 4.812583 33 H 4.137417 4.473395 3.607828 5.461302 5.725700 34 H 2.924684 4.164676 4.682063 4.205561 5.163165 35 H 4.574973 3.832637 4.105483 5.597479 4.991545 36 H 3.392005 2.997375 5.355278 4.177785 3.849492 37 H 4.569205 4.624489 4.322830 5.536291 5.579596 38 H 3.998273 2.880402 4.907282 5.047651 4.194147 39 H 3.349862 1.083013 6.583161 3.865744 2.146274 40 H 2.151708 3.865138 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400876 4.638245 7.077439 4.050024 5.151989 43 H 7.568293 8.314290 2.211832 8.912771 9.570692 44 H 5.558722 4.721619 8.034094 6.054362 5.274912 45 H 9.259389 9.532727 2.740657 10.625310 10.872731 46 H 7.287534 6.551006 2.670797 8.552489 7.921232 47 H 11.248263 11.153811 4.655688 12.614231 12.531872 48 H 9.708735 8.758027 4.630041 10.943857 10.092812 21 22 23 24 25 21 C 0.000000 22 C 6.877813 0.000000 23 C 4.794258 8.840246 0.000000 24 C 7.829280 2.538729 9.780061 0.000000 25 C 2.089991 7.711060 5.337750 8.006606 0.000000 26 C 8.953576 3.033741 11.087589 1.400236 9.207878 27 C 7.896560 3.763320 9.716029 1.400044 7.711927 28 C 9.981737 4.413859 12.185012 2.421473 10.024042 29 C 9.042144 4.946635 10.945728 2.421408 8.664261 30 C 10.022872 5.209766 12.122483 2.794416 9.778701 31 C 11.253661 6.621351 13.393869 4.229915 10.857565 32 H 4.831869 4.222489 4.841613 5.693525 5.970053 33 H 3.241125 3.836178 6.112122 4.600701 3.883499 34 H 2.645706 4.503992 5.151880 5.938430 4.135604 35 H 6.340294 4.877286 5.742992 4.911793 6.511189 36 H 6.021291 5.792512 4.343433 6.409696 6.494502 37 H 6.910452 4.659549 5.958475 5.393179 7.551613 38 H 3.708015 5.652565 5.092823 5.579088 3.189900 39 H 4.607704 7.257081 3.370056 7.384752 4.200453 40 H 4.708893 8.511659 2.161045 9.969474 6.012579 41 H 5.595747 9.416785 2.143682 9.809137 5.324018 42 H 1.080353 6.922713 4.874980 8.198080 3.149385 43 H 7.615999 1.079835 9.810050 2.943349 8.514782 44 H 3.134033 8.550198 5.900662 8.599073 1.080329 45 H 9.170559 2.746964 11.342242 2.161771 9.649639 46 H 7.207859 4.023325 8.800279 2.145806 6.904907 47 H 10.881949 5.078142 13.181351 3.404476 10.986215 48 H 9.309615 5.884903 11.086383 3.404585 8.693464 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145125 8.074220 7.523540 8.389466 33 H 5.741839 4.807100 6.813704 6.044112 6.944302 34 H 7.004612 6.341959 8.210355 7.650963 8.496087 35 H 6.207003 4.750900 7.156715 5.931136 7.039583 36 H 7.668306 6.413771 8.735330 7.651639 8.729691 37 H 6.494838 5.649323 7.607944 6.895934 7.784566 38 H 6.938010 5.164354 7.776930 6.238506 7.474512 39 H 8.777677 6.964119 9.657502 8.036325 9.329500 40 H 11.147369 10.200568 12.376787 11.527565 12.552409 41 H 11.190837 9.444729 12.118778 10.519526 11.815018 42 H 9.254227 8.431751 10.364979 9.635336 10.539085 43 H 2.931800 4.299634 4.260699 5.300783 5.285370 44 H 9.803745 8.154106 10.512465 8.987058 10.140322 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257931 3.317146 0.000000 34 H 9.859982 2.596393 1.778836 0.000000 35 H 8.288808 3.058563 4.272311 4.725601 0.000000 36 H 10.016828 2.494690 4.740905 4.534348 1.776170 37 H 9.103413 2.476314 4.895687 4.856781 1.774556 38 H 8.640452 4.034846 2.565173 3.477632 3.474083 39 H 10.479679 4.295686 4.508386 4.620570 3.509669 40 H 13.911382 4.513903 6.141292 4.680246 6.475763 41 H 12.960221 5.787061 6.573641 6.163888 5.544895 42 H 11.818361 4.753972 3.635552 2.542195 6.738432 43 H 6.625762 5.158464 4.667416 5.278363 5.935448 44 H 11.123727 6.907360 4.773281 5.187207 7.119058 45 H 4.584177 6.831623 6.000074 7.059222 6.641312 46 H 4.599204 5.581950 4.261134 5.806854 3.945470 47 H 2.674589 8.949798 7.729724 9.069290 8.158051 48 H 2.675619 8.054460 6.494121 8.154311 6.174975 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974377 4.811596 0.000000 39 H 3.131747 4.675462 2.403595 0.000000 40 H 4.990384 6.194774 6.024053 4.948079 0.000000 41 H 4.508969 6.276590 4.742872 2.495742 4.297129 42 H 6.247690 7.042037 4.524309 5.262412 4.303702 43 H 6.831718 5.626801 6.640817 8.315161 9.350496 44 H 7.181759 8.308140 3.714356 4.576902 6.810738 45 H 7.951010 6.659853 7.492039 9.290208 11.199504 46 H 5.617878 5.090050 4.205309 5.936272 9.431969 47 H 9.705051 8.495834 8.823641 10.718781 13.287663 48 H 7.919594 7.341591 6.292808 8.001147 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050856 0.000000 43 H 10.459952 7.592912 0.000000 44 H 5.556128 4.165025 9.356843 0.000000 45 H 11.634943 9.349075 2.297748 10.327078 0.000000 46 H 8.420642 7.812044 4.764499 7.317533 4.293871 47 H 13.172272 11.218716 4.718793 11.484592 2.456186 48 H 10.454755 9.996603 6.316762 8.893013 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833317 0.0628124 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631063947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209622903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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 0.000001 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3425 3147. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000003158 -0.000001721 2 9 0.000000201 -0.000001787 -0.000000504 3 9 -0.000000020 0.000001424 0.000000133 4 8 -0.000000391 0.000001278 0.000000335 5 7 0.000000119 -0.000001508 0.000002341 6 7 0.000000146 -0.000000789 -0.000001274 7 7 0.000000138 0.000000554 0.000003539 8 7 0.000000253 -0.000000629 0.000004346 9 7 -0.000000136 0.000001670 -0.000000030 10 6 0.000000142 0.000000405 0.000000034 11 6 0.000000124 -0.000000720 -0.000001406 12 6 0.000000147 -0.000000830 0.000001311 13 6 -0.000000070 0.000000434 -0.000000048 14 6 -0.000000170 0.000000754 -0.000002508 15 6 -0.000000059 0.000000147 -0.000001326 16 6 0.000000137 -0.000000607 -0.000000182 17 6 -0.000000213 0.000001804 0.000000443 18 6 -0.000000005 -0.000001068 -0.000001426 19 6 0.000000325 -0.000000170 0.000000051 20 6 -0.000000139 0.000002155 0.000000326 21 6 0.000000448 -0.000000853 0.000003091 22 6 0.000000358 -0.000002298 -0.000001452 23 6 -0.000000565 0.000001185 -0.000000119 24 6 0.000000138 -0.000000557 -0.000000952 25 6 -0.000000615 0.000000535 0.000004026 26 6 0.000000136 -0.000001291 -0.000001277 27 6 -0.000000236 0.000000718 -0.000000623 28 6 0.000000067 -0.000000939 -0.000000855 29 6 -0.000000260 0.000001376 -0.000000182 30 6 0.000000070 0.000000690 -0.000000665 31 6 -0.000000222 0.000001105 -0.000000419 32 1 0.000000064 -0.000001010 -0.000001723 33 1 0.000000157 -0.000001164 0.000001292 34 1 0.000000277 -0.000002003 0.000000730 35 1 -0.000000207 0.000001740 -0.000002108 36 1 -0.000000144 0.000001358 -0.000002390 37 1 -0.000000131 0.000000571 -0.000003430 38 1 -0.000000287 0.000001221 0.000001439 39 1 -0.000000262 0.000002561 0.000000546 40 1 0.000000074 -0.000001003 -0.000000365 41 1 -0.000000479 0.000003165 0.000000476 42 1 0.000000346 -0.000002284 0.000002585 43 1 0.000000474 -0.000003425 -0.000001721 44 1 -0.000000112 0.000001210 0.000004947 45 1 0.000000280 -0.000002304 -0.000001920 46 1 -0.000000181 0.000001305 -0.000000152 47 1 0.000000222 -0.000001304 -0.000001396 48 1 -0.000000296 0.000002337 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004947 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000098 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 55 57 60 DE= 1.82D-12 DEPred=-3.13D-11 R=-5.82D-02 Trust test=-5.82D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00088 0.00147 0.00279 0.00340 0.00459 Eigenvalues --- 0.00607 0.00953 0.01141 0.01490 0.01556 Eigenvalues --- 0.01625 0.01842 0.02011 0.02028 0.02100 Eigenvalues --- 0.02143 0.02154 0.02173 0.02192 0.02203 Eigenvalues --- 0.02207 0.02212 0.02219 0.02239 0.02263 Eigenvalues --- 0.02274 0.02282 0.02301 0.02334 0.02453 Eigenvalues --- 0.02522 0.02710 0.02795 0.03786 0.03902 Eigenvalues --- 0.04920 0.05099 0.05451 0.05530 0.05623 Eigenvalues --- 0.05689 0.05890 0.06462 0.06643 0.06964 Eigenvalues --- 0.07806 0.08259 0.08427 0.09359 0.12178 Eigenvalues --- 0.14023 0.14184 0.14955 0.15749 0.15918 Eigenvalues --- 0.15990 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16023 0.16080 0.16128 0.16311 0.16912 Eigenvalues --- 0.17538 0.18833 0.20518 0.21514 0.21927 Eigenvalues --- 0.22617 0.22781 0.22955 0.23679 0.24052 Eigenvalues --- 0.24131 0.24399 0.24604 0.24947 0.25046 Eigenvalues --- 0.25169 0.25722 0.25834 0.26569 0.27138 Eigenvalues --- 0.27830 0.29169 0.29526 0.31212 0.31927 Eigenvalues --- 0.32360 0.32823 0.33484 0.33922 0.34514 Eigenvalues --- 0.34550 0.34665 0.34691 0.34842 0.35071 Eigenvalues --- 0.35450 0.35494 0.35522 0.35602 0.35656 Eigenvalues --- 0.35718 0.35759 0.35967 0.36046 0.36340 Eigenvalues --- 0.36488 0.40283 0.41347 0.42093 0.42676 Eigenvalues --- 0.42731 0.43372 0.44151 0.45695 0.46391 Eigenvalues --- 0.46498 0.46766 0.47371 0.47654 0.47782 Eigenvalues --- 0.47897 0.49248 0.49410 0.49965 0.51275 Eigenvalues --- 0.52457 0.53577 0.54678 0.56074 0.60964 Eigenvalues --- 0.63470 0.66018 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.67033803D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59283 0.40717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.068343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710354 2.595250 2 9 0 -3.549835 -0.978246 1.772325 3 9 0 -6.993182 -0.952003 -1.392039 4 8 0 -0.814880 0.230103 -1.271344 5 7 0 -2.110099 2.017349 0.699240 6 7 0 1.553247 -1.056711 0.251092 7 7 0 -1.842812 2.724441 -0.423181 8 7 0 -3.649923 3.570794 0.627745 9 7 0 8.624536 1.004025 -1.667020 10 6 0 -1.512282 -0.225098 -0.138763 11 6 0 -0.879975 -1.585520 0.283929 12 6 0 -1.358426 0.815104 0.998560 13 6 0 -2.998291 -0.432518 -0.467527 14 6 0 -0.817003 -2.562793 -0.894342 15 6 0 0.486859 -1.414904 0.895937 16 6 0 -3.943199 -0.794318 0.490850 17 6 0 -3.470594 -0.256775 -1.768119 18 6 0 2.655283 -0.987995 1.077175 19 6 0 -5.286950 -0.974751 0.214103 20 6 0 -4.810333 -0.427856 -2.099012 21 6 0 -3.193780 2.528154 1.301888 22 6 0 2.412471 -1.306155 2.384749 23 6 0 -5.696815 -0.783861 -1.096145 24 6 0 3.949630 -0.574727 0.501322 25 6 0 -2.793043 3.643552 -0.419553 26 6 0 5.148113 -0.723139 1.210033 27 6 0 3.983978 -0.018742 -0.783132 28 6 0 6.352227 -0.316824 0.657984 29 6 0 5.183014 0.389040 -1.346144 30 6 0 6.372915 0.242774 -0.624794 31 6 0 7.618191 0.663610 -1.201723 32 1 0 -1.534003 -2.002957 1.054636 33 1 0 -0.303020 1.077063 1.095209 34 1 0 -1.721731 0.427236 1.949164 35 1 0 -0.154821 -2.176439 -1.669804 36 1 0 -1.811700 -2.712812 -1.320754 37 1 0 -0.436252 -3.529564 -0.556745 38 1 0 -1.005256 1.178565 -1.369887 39 1 0 -2.756049 0.014988 -2.535248 40 1 0 -5.984593 -1.252089 0.993846 41 1 0 -5.164895 -0.289038 -3.112971 42 1 0 -3.601853 2.117705 2.214122 43 1 0 3.096827 -1.312807 3.220008 44 1 0 -2.862560 4.390565 -1.196888 45 1 0 5.149726 -1.170951 2.197653 46 1 0 3.056688 0.090740 -1.332878 47 1 0 7.276206 -0.436354 1.212101 48 1 0 5.201979 0.821314 -2.340137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603198 4.266615 6.291530 0.000000 5 N 5.071076 3.492555 6.085638 2.958892 0.000000 6 N 2.560267 5.325576 8.703580 3.095437 4.803207 7 N 5.961696 4.630774 6.401660 2.828029 1.353237 8 N 7.154729 4.691891 5.976001 4.775376 2.188461 9 N 9.349833 12.805226 15.742133 9.479351 11.038949 10 C 3.851540 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370362 2.391568 3.829668 12 C 3.661423 2.935489 6.370880 2.406269 1.449137 13 C 5.012199 2.370433 4.133248 2.419188 2.855184 14 C 3.922257 4.134038 6.402151 2.818227 5.018895 15 C 1.745966 4.153749 7.835823 3.016236 4.308508 16 C 5.231403 1.353050 3.587831 3.733784 3.362908 17 C 6.247536 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243943 9.959478 4.363638 5.646574 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394976 4.108410 2.353587 4.132987 4.593528 21 C 5.937440 3.555690 5.814137 4.190671 1.341071 22 C 1.716224 6.002640 10.141788 5.113013 5.860057 23 C 7.493171 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617103 11.111808 5.146907 6.593811 25 C 7.096637 5.170888 6.301271 4.036126 2.088695 26 C 4.708263 8.719837 12.419107 6.528644 7.775142 27 C 4.968184 8.013074 11.033576 4.830043 6.594003 28 C 6.082094 9.986494 13.516878 7.442369 8.778441 29 C 6.286814 9.373206 12.249909 6.000466 7.747547 30 C 6.761083 10.280956 13.441306 7.216827 8.767196 31 C 8.192487 11.673280 14.701654 8.444493 10.004294 32 H 2.777003 2.372486 6.073991 3.303615 4.076893 33 H 3.338455 3.901871 7.420363 2.565135 2.075202 34 H 3.336928 2.312708 6.391724 3.351554 2.059515 35 H 4.386446 4.980968 6.952667 2.527033 5.198398 36 H 4.789849 3.949300 5.472960 3.107546 5.152072 37 H 3.830209 4.650611 7.094707 3.845660 5.928533 38 H 5.213132 4.582600 6.355712 0.972386 2.491089 39 H 6.453401 4.491303 4.493917 2.326342 3.858577 40 H 6.945155 2.570810 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402236 42 H 5.814326 3.127748 5.824828 4.845485 2.128442 43 H 2.453392 6.810715 11.099974 6.152582 6.675050 44 H 8.044188 6.173549 6.755972 4.637670 3.129481 45 H 4.442694 8.712084 12.664282 7.040840 8.069422 46 H 4.894767 7.377748 10.103994 3.874565 5.876821 47 H 6.784173 10.854062 14.514230 8.489837 9.715266 48 H 7.107572 9.835904 12.359833 6.139580 8.008420 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973425 2.255307 0.000000 9 N 7.611104 10.680465 12.748199 0.000000 10 C 3.200162 2.981598 4.423329 10.324794 0.000000 11 C 2.490239 4.472452 5.863309 10.042294 1.558599 12 C 3.541220 2.429310 3.603095 10.334434 1.548933 13 C 4.650004 3.362067 4.201279 11.772534 1.536012 14 C 3.032885 5.406397 6.925538 10.122345 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507927 4.198660 4.377094 12.877826 2.574836 17 C 5.473216 3.653243 4.519138 12.161085 2.547703 18 C 1.378992 6.022135 7.793598 6.865182 4.407847 19 C 6.840788 5.094334 4.849013 14.176869 3.864532 20 C 6.812753 4.642367 4.977043 13.517862 3.841982 21 C 6.040671 2.199888 1.322737 12.280471 3.533173 22 C 2.313651 6.499047 7.976486 7.768108 4.789623 23 C 7.379221 5.254941 5.111221 14.443805 4.328870 24 C 2.457147 6.729903 8.657629 5.389704 5.510393 25 C 6.436807 1.322013 1.355127 11.784922 4.084806 26 C 3.735492 7.964059 9.807261 4.831774 6.813821 27 C 2.838213 6.450279 8.552882 4.833434 5.537749 28 C 4.872699 8.807773 10.731146 3.509084 7.905297 29 C 4.220968 7.461112 9.593778 3.510732 6.830953 30 C 5.068041 8.584724 10.634936 2.595290 7.914004 31 C 6.469444 9.714099 11.780028 1.159791 9.234999 32 H 3.327488 4.962621 5.977128 10.938247 2.141368 33 H 2.951484 2.718514 4.199878 9.345400 2.163475 34 H 3.976309 3.304518 3.917401 10.975186 2.197465 35 H 2.803770 5.331230 7.108105 9.337690 2.827458 36 H 4.066477 5.510929 6.830770 11.083762 2.770465 37 H 3.275012 6.411617 7.883259 10.192350 3.500292 38 H 3.764303 1.996869 4.087488 9.635955 1.934687 39 H 5.242354 3.554711 4.842240 11.456427 2.710671 40 H 7.576865 5.913976 5.370745 15.019883 4.726423 41 H 7.552462 5.229940 5.584478 13.925200 4.710794 42 H 6.364390 3.227649 2.151829 12.875873 3.923149 43 H 3.355993 7.346579 8.722845 7.733455 5.805888 44 H 7.160225 2.101066 2.149709 11.985118 4.924147 45 H 4.091065 8.422496 10.118428 5.633872 7.122909 46 H 2.466970 5.636403 7.805988 5.652138 4.732985 47 H 5.836149 9.788833 11.652424 3.490275 8.894210 48 H 4.853317 7.544911 9.732632 3.492902 7.142991 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086918 1.393641 3.849592 4.491619 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400819 5.887068 4.292277 2.217468 19 C 4.449645 4.387739 2.448794 4.871443 5.830566 20 C 4.739863 4.801621 2.438290 4.685709 6.164757 21 C 4.828276 2.528849 3.454653 6.032432 5.409215 22 C 3.915571 4.543229 6.178598 4.770858 2.436467 23 C 5.074368 5.076032 2.792961 5.197873 6.527207 24 C 4.939033 5.509476 7.016588 5.349867 3.585024 25 C 5.612300 3.474088 4.081516 6.530611 6.170596 26 C 6.159482 6.689242 8.322414 6.587514 4.722763 27 C 5.220293 5.693066 7.001636 5.434518 4.122910 28 C 7.352160 7.800732 9.418723 7.671502 5.972013 29 C 6.581479 6.962011 8.269262 6.702064 5.507723 30 C 7.534777 7.920636 9.396822 7.722616 6.301284 31 C 8.915412 9.243583 10.698141 9.036407 7.718568 32 H 1.093615 2.824082 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179838 2.621740 34 H 2.744585 1.089074 2.865166 4.224255 3.062783 35 H 2.166127 4.185470 3.545710 1.090457 2.752220 36 H 2.171153 4.246277 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726573 38 H 3.223503 2.422060 2.716990 3.776155 3.753192 39 H 3.745537 3.883470 2.129417 3.619037 4.932959 40 H 5.164521 5.067024 3.424223 5.655721 6.474240 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984791 2.864843 3.749555 6.270965 5.561879 43 H 4.950746 5.414066 7.177972 5.814500 3.496235 44 H 6.468157 4.457166 4.879807 7.254311 7.021538 45 H 6.339677 6.909289 8.604572 6.862909 4.847299 46 H 4.573973 5.045150 6.138844 4.715828 3.720027 47 H 8.288870 8.727463 10.410881 8.628956 6.866786 48 H 7.047605 7.361103 8.504304 7.054831 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501176 4.154203 6.828275 4.223148 4.787208 22 C 6.651570 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766027 1.475713 9.249698 9.138942 25 C 4.674011 4.182135 7.305866 5.286758 4.844213 26 C 9.119992 9.130662 2.510379 10.485501 10.497982 27 C 8.066269 7.523131 2.483067 9.373288 8.901619 28 C 10.307848 10.118171 3.780685 11.666204 11.498525 29 C 9.384170 8.687927 3.762728 10.673071 10.054905 30 C 10.427964 9.922269 4.269927 11.753236 11.299916 31 C 11.775232 11.141322 5.705403 13.085543 12.508582 32 H 2.753705 3.842848 4.310542 3.980994 4.812564 33 H 4.137417 4.473399 3.607818 5.461304 5.725705 34 H 2.924687 4.164683 4.682040 4.205566 5.163175 35 H 4.574986 3.832640 4.105482 5.597491 4.991548 36 H 3.392022 2.997363 5.355277 4.177799 3.849482 37 H 4.569212 4.624479 4.322830 5.536294 5.579584 38 H 3.998265 2.880397 4.907305 5.047643 4.194142 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400892 4.638278 7.077413 4.050050 5.152031 43 H 7.568296 8.314302 2.211831 8.912769 9.570699 44 H 5.558710 4.721629 8.034106 6.054351 5.274925 45 H 9.259391 9.532732 2.740655 10.625308 10.872732 46 H 7.287505 6.551001 2.670795 8.552468 7.921232 47 H 11.248261 11.153818 4.655688 12.614228 12.531877 48 H 9.708709 8.758025 4.630040 10.943839 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794287 8.840246 0.000000 24 C 7.829245 2.538728 9.780058 0.000000 25 C 2.089990 7.711102 5.337757 8.006593 0.000000 26 C 8.953576 3.033744 11.087588 1.400235 9.207905 27 C 7.896468 3.763315 9.716025 1.400044 7.711849 28 C 9.981721 4.413861 12.185011 2.421472 10.024053 29 C 9.042044 4.946631 10.945724 2.421408 8.664174 30 C 10.022810 5.209765 12.122481 2.794416 9.778661 31 C 11.253591 6.621349 13.393868 4.229915 10.857515 32 H 4.831870 4.222487 4.841597 5.693525 5.970049 33 H 3.241123 3.836214 6.112127 4.600668 3.883501 34 H 2.645705 4.503999 5.151889 5.938393 4.135604 35 H 6.340302 4.877272 5.743001 4.911801 6.511194 36 H 6.021306 5.792500 4.343434 6.409703 6.494502 37 H 6.910458 4.659523 5.958470 5.393192 7.551614 38 H 3.708020 5.652609 5.092817 5.579099 3.189903 39 H 4.607736 7.257093 3.370056 7.384759 4.200477 40 H 4.708902 8.511652 2.161045 9.969462 6.012568 41 H 5.595788 9.416790 2.143682 9.809144 5.324044 42 H 1.080353 6.922718 4.875020 8.198034 3.149385 43 H 7.616029 1.079835 9.810051 2.943346 8.514838 44 H 3.134032 8.550246 5.900664 8.599068 1.080329 45 H 9.170598 2.746971 11.342240 2.161771 9.649704 46 H 7.207727 4.023317 8.800272 2.145806 6.904781 47 H 10.881956 5.078146 13.181351 3.404476 10.986250 48 H 9.309480 5.884898 11.086379 3.404585 8.693333 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389466 33 H 5.741843 4.807006 6.813692 6.044018 6.944246 34 H 7.004601 6.341881 8.210333 7.650884 8.496034 35 H 6.206984 4.750947 7.156705 5.931183 7.039601 36 H 7.668291 6.413808 8.735322 7.651677 8.729707 37 H 6.494818 5.649385 7.607937 6.895996 7.784595 38 H 6.938041 5.164328 7.776953 6.238477 7.474508 39 H 8.777685 6.964124 9.657511 8.036331 9.329508 40 H 11.147361 10.200549 12.376778 11.527545 12.552395 41 H 11.190842 9.444739 12.118786 10.519539 11.815029 42 H 9.254215 8.431653 10.364950 9.635230 10.539013 43 H 2.931806 4.299625 4.260702 5.300774 5.285366 44 H 9.803781 8.154034 10.512486 8.986976 10.140289 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257870 3.317151 0.000000 34 H 9.859924 2.596394 1.778836 0.000000 35 H 8.288829 3.058563 4.272299 4.725597 0.000000 36 H 10.016847 2.494691 4.740902 4.534354 1.776170 37 H 9.103447 2.476314 4.895683 4.856779 1.774556 38 H 8.640445 4.034845 2.565178 3.477634 3.474082 39 H 10.479688 4.295669 4.508390 4.620576 3.509664 40 H 13.911367 4.513895 6.141294 4.680251 6.475778 41 H 12.960235 5.787041 6.573647 6.163898 5.544895 42 H 11.818281 4.753974 3.635547 2.542193 6.738441 43 H 6.625757 5.158462 4.667463 5.278380 5.935430 44 H 11.123684 6.907355 4.773285 5.187207 7.119062 45 H 4.584178 6.831614 6.000116 7.059240 6.641269 46 H 4.599205 5.581956 4.260995 5.806748 3.945556 47 H 2.674588 8.949794 7.729732 9.069284 8.158028 48 H 2.675619 8.054467 6.493999 8.154211 6.175044 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131723 4.675445 2.403593 0.000000 40 H 4.990403 6.194781 6.024045 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247711 7.042043 4.524314 5.262444 4.303723 43 H 6.831703 5.626768 6.640870 8.315177 9.350490 44 H 7.181756 8.308140 3.714357 4.576923 6.810723 45 H 7.950973 6.659798 7.492087 9.290215 11.199500 46 H 5.617940 5.090148 4.205249 5.936274 9.431945 47 H 9.705032 8.495809 8.823674 10.718791 13.287657 48 H 7.919651 7.341680 6.292755 8.001152 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459960 7.592926 0.000000 44 H 5.556151 4.165025 9.356907 0.000000 45 H 11.634943 9.349100 2.297766 10.327153 0.000000 46 H 8.420653 7.811912 4.764486 7.317410 4.293870 47 H 13.172279 11.218708 4.718800 11.484639 2.456188 48 H 10.454770 9.996467 6.316751 8.892882 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628959095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207518349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3452 3291. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000290 -0.000002642 -0.000001781 2 9 0.000000235 -0.000001798 -0.000000426 3 9 -0.000000204 0.000001445 0.000000101 4 8 -0.000000129 0.000001158 0.000000371 5 7 0.000000001 -0.000000869 0.000002514 6 7 0.000000045 -0.000000372 -0.000001158 7 7 -0.000000032 0.000000532 0.000003162 8 7 0.000000262 -0.000000700 0.000004179 9 7 -0.000000319 0.000001595 -0.000000029 10 6 0.000000060 0.000000187 0.000000141 11 6 0.000000046 -0.000000343 -0.000001415 12 6 0.000000211 -0.000001006 0.000001164 13 6 -0.000000107 0.000000426 -0.000000038 14 6 -0.000000167 0.000000870 -0.000002507 15 6 0.000000144 -0.000000861 -0.000001358 16 6 0.000000094 -0.000000533 -0.000000051 17 6 -0.000000275 0.000001808 0.000000276 18 6 0.000000072 -0.000001132 -0.000001339 19 6 0.000000014 -0.000000195 -0.000000197 20 6 -0.000000293 0.000002146 0.000000338 21 6 0.000000287 -0.000001313 0.000003152 22 6 0.000000377 -0.000002474 -0.000001525 23 6 -0.000000129 0.000001160 0.000000065 24 6 0.000000114 -0.000000574 -0.000001001 25 6 -0.000000186 0.000000509 0.000004199 26 6 0.000000237 -0.000001306 -0.000001363 27 6 -0.000000135 0.000000814 -0.000000581 28 6 -0.000000026 -0.000000822 -0.000000942 29 6 -0.000000247 0.000001280 -0.000000207 30 6 -0.000000100 0.000000602 -0.000000598 31 6 0.000000021 0.000001205 -0.000000380 32 1 0.000000154 -0.000001115 -0.000001728 33 1 0.000000167 -0.000001130 0.000001281 34 1 0.000000245 -0.000002004 0.000000741 35 1 -0.000000244 0.000001677 -0.000002092 36 1 -0.000000198 0.000001349 -0.000002422 37 1 -0.000000113 0.000000549 -0.000003450 38 1 -0.000000199 0.000001418 0.000001430 39 1 -0.000000323 0.000002599 0.000000519 40 1 0.000000140 -0.000001012 -0.000000336 41 1 -0.000000442 0.000003205 0.000000507 42 1 0.000000279 -0.000002247 0.000002727 43 1 0.000000466 -0.000003336 -0.000001691 44 1 -0.000000129 0.000001221 0.000004973 45 1 0.000000297 -0.000002282 -0.000001804 46 1 -0.000000150 0.000001279 -0.000000251 47 1 0.000000200 -0.000001283 -0.000001323 48 1 -0.000000313 0.000002315 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000049 Search for a local minimum. Step number 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 55 57 61 DE= -1.50D-11 DEPred=-4.07D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00099 0.00190 0.00270 0.00340 0.00414 Eigenvalues --- 0.00608 0.00953 0.01133 0.01501 0.01517 Eigenvalues --- 0.01591 0.01845 0.01985 0.02027 0.02099 Eigenvalues --- 0.02141 0.02154 0.02168 0.02192 0.02203 Eigenvalues --- 0.02207 0.02212 0.02220 0.02236 0.02261 Eigenvalues --- 0.02276 0.02284 0.02289 0.02322 0.02446 Eigenvalues --- 0.02523 0.02716 0.02802 0.03715 0.03902 Eigenvalues --- 0.04915 0.05072 0.05468 0.05513 0.05623 Eigenvalues --- 0.05691 0.05882 0.06456 0.06643 0.07012 Eigenvalues --- 0.07758 0.08246 0.08414 0.09365 0.12235 Eigenvalues --- 0.13888 0.14230 0.14997 0.15771 0.15926 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16020 0.16093 0.16121 0.16300 0.16907 Eigenvalues --- 0.17526 0.19084 0.20450 0.21611 0.21934 Eigenvalues --- 0.22614 0.22781 0.22966 0.23684 0.24061 Eigenvalues --- 0.24129 0.24447 0.24599 0.24921 0.24951 Eigenvalues --- 0.25162 0.25775 0.25826 0.26605 0.27177 Eigenvalues --- 0.27946 0.29179 0.29666 0.31151 0.31969 Eigenvalues --- 0.32393 0.32924 0.33625 0.34048 0.34517 Eigenvalues --- 0.34564 0.34665 0.34699 0.34841 0.35098 Eigenvalues --- 0.35459 0.35497 0.35521 0.35614 0.35669 Eigenvalues --- 0.35700 0.35784 0.35976 0.36043 0.36332 Eigenvalues --- 0.36548 0.40241 0.41353 0.42085 0.42634 Eigenvalues --- 0.42719 0.43407 0.44187 0.45738 0.46363 Eigenvalues --- 0.46554 0.46864 0.47346 0.47777 0.47810 Eigenvalues --- 0.47905 0.49285 0.49988 0.50564 0.51289 Eigenvalues --- 0.52452 0.53661 0.54643 0.56108 0.61008 Eigenvalues --- 0.63484 0.65993 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.66825572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47164 0.52836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 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0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.114770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710347 2.595246 2 9 0 -3.549837 -0.978259 1.772319 3 9 0 -6.993180 -0.952004 -1.392048 4 8 0 -0.814882 0.230117 -1.271339 5 7 0 -2.110112 2.017348 0.699254 6 7 0 1.553251 -1.056707 0.251089 7 7 0 -1.842830 2.724447 -0.423164 8 7 0 -3.649938 3.570791 0.627772 9 7 0 8.624547 1.003999 -1.667027 10 6 0 -1.512283 -0.225091 -0.138762 11 6 0 -0.879972 -1.585514 0.283923 12 6 0 -1.358433 0.815105 0.998567 13 6 0 -2.998292 -0.432516 -0.467529 14 6 0 -0.816996 -2.562780 -0.894354 15 6 0 0.486861 -1.414896 0.895934 16 6 0 -3.943199 -0.794324 0.490845 17 6 0 -3.470593 -0.256766 -1.768120 18 6 0 2.655286 -0.987991 1.077173 19 6 0 -5.286949 -0.974758 0.214095 20 6 0 -4.810331 -0.427849 -2.099016 21 6 0 -3.193791 2.528149 1.301908 22 6 0 2.412472 -1.306151 2.384747 23 6 0 -5.696814 -0.783861 -1.096152 24 6 0 3.949635 -0.574729 0.501320 25 6 0 -2.793064 3.643555 -0.419529 26 6 0 5.148112 -0.723098 1.210051 27 6 0 3.983992 -0.018794 -0.783156 28 6 0 6.352227 -0.316790 0.658001 29 6 0 5.183030 0.388981 -1.346169 30 6 0 6.372924 0.242759 -0.624799 31 6 0 7.618201 0.663588 -1.201729 32 1 0 -1.533998 -2.002958 1.054627 33 1 0 -0.303028 1.077068 1.095220 34 1 0 -1.721738 0.427230 1.949169 35 1 0 -0.154811 -2.176421 -1.669811 36 1 0 -1.811691 -2.712795 -1.320770 37 1 0 -0.436246 -3.529552 -0.556761 38 1 0 -1.005264 1.178579 -1.369880 39 1 0 -2.756048 0.015004 -2.535247 40 1 0 -5.984593 -1.252103 0.993836 41 1 0 -5.164893 -0.289025 -3.112975 42 1 0 -3.601860 2.117696 2.214142 43 1 0 3.096827 -1.312808 3.220007 44 1 0 -2.862585 4.390571 -1.196861 45 1 0 5.149719 -1.170869 2.197690 46 1 0 3.056708 0.090655 -1.332917 47 1 0 7.276200 -0.436285 1.212134 48 1 0 5.202001 0.821216 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603195 4.266616 6.291530 0.000000 5 N 5.071071 3.492555 6.085635 2.958894 0.000000 6 N 2.560267 5.325580 8.703582 3.095442 4.803217 7 N 5.961694 4.630773 6.401651 2.828031 1.353237 8 N 7.154723 4.691893 5.976003 4.775381 2.188461 9 N 9.349835 12.805236 15.742140 9.479361 11.038979 10 C 3.851537 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391567 3.829668 12 C 3.661419 2.935490 6.370878 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855184 14 C 3.922260 4.134038 6.402152 2.818226 5.018895 15 C 1.745966 4.153750 7.835824 3.016235 4.308509 16 C 5.231402 1.353049 3.587831 3.733784 3.362907 17 C 6.247534 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243947 9.959480 4.363641 5.646584 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394975 4.108410 2.353587 4.132987 4.593526 21 C 5.937434 3.555693 5.814140 4.190675 1.341070 22 C 1.716224 6.002642 10.141790 5.113013 5.860060 23 C 7.493171 3.588235 1.340296 4.989198 4.892309 24 C 3.982660 7.617109 11.111812 5.146914 6.593828 25 C 7.096633 5.170887 6.301264 4.036130 2.088695 26 C 4.708262 8.719837 12.419110 6.528645 7.775138 27 C 4.968187 8.013090 11.033582 4.830059 6.594052 28 C 6.082093 9.986497 13.516881 7.442372 8.778444 29 C 6.286816 9.373221 12.249916 6.000482 7.747596 30 C 6.761084 10.280965 13.441312 7.216837 8.767222 31 C 8.192489 11.673290 14.701660 8.444503 10.004323 32 H 2.777003 2.372487 6.073993 3.303615 4.076893 33 H 3.338450 3.901871 7.420362 2.565136 2.075203 34 H 3.336924 2.312708 6.391723 3.351554 2.059514 35 H 4.386446 4.980970 6.952672 2.527034 5.198401 36 H 4.789852 3.949300 5.472960 3.107540 5.152068 37 H 3.830215 4.650609 7.094705 3.845660 5.928533 38 H 5.213131 4.582599 6.355707 0.972386 2.491092 39 H 6.453398 4.491302 4.493918 2.326341 3.858576 40 H 6.945155 2.570810 2.607633 5.835572 5.078158 41 H 8.347631 5.191295 2.596876 4.752234 5.402234 42 H 5.814320 3.127755 5.824836 4.845490 2.128443 43 H 2.453391 6.810717 11.099976 6.152583 6.675054 44 H 8.044185 6.173547 6.755962 4.637673 3.129482 45 H 4.442692 8.712078 12.664285 7.040837 8.069398 46 H 4.894771 7.377771 10.104003 3.874590 5.876895 47 H 6.784172 10.854060 14.514232 8.489838 9.715257 48 H 7.107575 9.835925 12.359842 6.139601 8.008488 6 7 8 9 10 6 N 0.000000 7 N 5.126901 0.000000 8 N 6.973436 2.255306 0.000000 9 N 7.611104 10.680501 12.748236 0.000000 10 C 3.200167 2.981598 4.423332 10.324805 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541229 2.429310 3.603095 10.334455 1.548933 13 C 4.650007 3.362064 4.201284 11.772542 1.536012 14 C 3.032881 5.406396 6.925541 10.122335 2.553259 15 C 1.296654 4.929670 6.483988 8.868018 2.546136 16 C 5.507930 4.198657 4.377097 12.877835 2.574837 17 C 5.473218 3.653239 4.519143 12.161092 2.547702 18 C 1.378992 6.022147 7.793607 6.865182 4.407851 19 C 6.840791 5.094328 4.849015 14.176876 3.864532 20 C 6.812755 4.642361 4.977047 13.517868 3.841982 21 C 6.040680 2.199887 1.322737 12.280501 3.533176 22 C 2.313651 6.499053 7.976487 7.768110 4.789624 23 C 7.379224 5.254934 5.111223 14.443812 4.328870 24 C 2.457147 6.729924 8.657646 5.389705 5.510399 25 C 6.436820 1.322013 1.355127 11.784963 4.084808 26 C 3.735495 7.964058 9.807253 4.831774 6.813822 27 C 2.838209 6.450335 8.552937 4.833434 5.537765 28 C 4.872702 8.807780 10.731147 3.509085 7.905299 29 C 4.220965 7.461169 9.593836 3.510732 6.830969 30 C 5.068041 8.584757 10.634966 2.595290 7.914014 31 C 6.469445 9.714134 11.780062 1.159790 9.235009 32 H 3.327487 4.962621 5.977130 10.938246 2.141368 33 H 2.951495 2.718517 4.199877 9.345424 2.163476 34 H 3.976317 3.304518 3.917400 10.975206 2.197464 35 H 2.803764 5.331233 7.108111 9.337676 2.827460 36 H 4.066473 5.510923 6.830770 11.083750 2.770462 37 H 3.275009 6.411617 7.883261 10.192338 3.500291 38 H 3.764312 1.996871 4.087492 9.635976 1.934686 39 H 5.242355 3.554707 4.842246 11.456433 2.710671 40 H 7.576869 5.913970 5.370746 15.019892 4.726423 41 H 7.552464 5.229933 5.584483 13.925205 4.710794 42 H 6.364399 3.227649 2.151829 12.875901 3.923154 43 H 3.355993 7.346586 8.722847 7.733458 5.805889 44 H 7.160238 2.101066 2.149709 11.985163 4.924148 45 H 4.091072 8.422476 10.118396 5.633872 7.122905 46 H 2.466961 5.636486 7.806071 5.652138 4.733010 47 H 5.836153 9.788827 11.652409 3.490276 8.894210 48 H 4.853312 7.544990 9.732714 3.492902 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622533 4.909164 18 C 3.672101 4.400827 5.887071 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871443 5.830567 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454658 6.032435 5.409216 22 C 3.915571 4.543231 6.178599 4.770858 2.436467 23 C 5.074369 5.076031 2.792961 5.197874 6.527208 24 C 4.939033 5.509490 7.016593 5.349861 3.585025 25 C 5.612301 3.474089 4.081516 6.530612 6.170598 26 C 6.159486 6.689239 8.322416 6.587523 4.722765 27 C 5.220289 5.693104 7.001648 5.434493 4.122908 28 C 7.352162 7.800734 9.418726 7.671507 5.972015 29 C 6.581476 6.962047 8.269274 6.702040 5.507722 30 C 7.534777 7.920655 9.396830 7.722607 6.301284 31 C 8.915412 9.243604 10.698150 9.036397 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179839 2.621741 34 H 2.744585 1.089074 2.865166 4.224256 3.062784 35 H 2.166128 4.185472 3.545712 1.090457 2.752219 36 H 2.171153 4.246274 2.708453 1.092591 3.446978 37 H 2.164008 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422062 2.716988 3.776153 3.753194 39 H 3.745536 3.883469 2.129417 3.619036 4.932958 40 H 5.164522 5.067023 3.424223 5.655722 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984795 2.864844 3.749564 6.270970 5.561881 43 H 4.950746 5.414069 7.177974 5.814499 3.496235 44 H 6.468158 4.457167 4.879806 7.254312 7.021541 45 H 6.339685 6.909271 8.604570 6.862932 4.847304 46 H 4.573966 5.045207 6.138862 4.715785 3.720023 47 H 8.288875 8.727455 10.410882 8.628968 6.866789 48 H 7.047599 7.361151 8.504320 7.054797 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793878 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501181 4.154208 6.828283 4.223151 4.787213 22 C 6.651571 7.277223 1.367456 8.006413 8.546604 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895895 7.766031 1.475713 9.249703 9.138946 25 C 4.674010 4.182134 7.305879 5.286753 4.844210 26 C 9.119993 9.130665 2.510379 10.485502 10.497985 27 C 8.066281 7.523139 2.483068 9.373299 8.901625 28 C 10.307850 10.118174 3.780686 11.666207 11.498529 29 C 9.384183 8.687936 3.762728 10.673082 10.054912 30 C 10.427972 9.922275 4.269928 11.753244 11.299922 31 C 11.775241 11.141329 5.705404 13.085551 12.508588 32 H 2.753706 3.842849 4.310542 3.980996 4.812566 33 H 4.137418 4.473398 3.607828 5.461304 5.725705 34 H 2.924687 4.164682 4.682048 4.205565 5.163174 35 H 4.574988 3.832643 4.105475 5.597494 4.991552 36 H 3.392021 2.997358 5.355275 4.177799 3.849479 37 H 4.569209 4.624476 4.322828 5.536291 5.579582 38 H 3.998263 2.880392 4.907313 5.047639 4.194137 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400901 4.638287 7.077420 4.050059 5.152041 43 H 7.568297 8.314303 2.211832 8.912771 9.570700 44 H 5.558707 4.721627 8.034119 6.054345 5.274919 45 H 9.259388 9.532733 2.740656 10.625307 10.872734 46 H 7.287523 6.551012 2.670796 8.552483 7.921241 47 H 11.248261 11.153820 4.655689 12.614228 12.531880 48 H 9.708726 8.758035 4.630041 10.943853 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794291 8.840247 0.000000 24 C 7.829261 2.538729 9.780062 0.000000 25 C 2.089990 7.711107 5.337751 8.006614 0.000000 26 C 8.953568 3.033741 11.087591 1.400236 9.207902 27 C 7.896517 3.763319 9.716033 1.400044 7.711907 28 C 9.981721 4.413859 12.185014 2.421473 10.024059 29 C 9.042095 4.946635 10.945733 2.421408 8.664236 30 C 10.022836 5.209766 12.122487 2.794416 9.778696 31 C 11.253620 6.621351 13.393874 4.229915 10.857554 32 H 4.831873 4.222486 4.841599 5.693524 5.970050 33 H 3.241121 3.836217 6.112126 4.600684 3.883503 34 H 2.645704 4.504002 5.151888 5.938405 4.135604 35 H 6.340307 4.877269 5.743005 4.911792 6.511198 36 H 6.021307 5.792501 4.343434 6.409697 6.494499 37 H 6.910459 4.659526 5.958467 5.393187 7.551615 38 H 3.708024 5.652613 5.092812 5.579113 3.189906 39 H 4.607741 7.257093 3.370056 7.384762 4.200478 40 H 4.708905 8.511654 2.161045 9.969467 6.012564 41 H 5.595794 9.416791 2.143682 9.809147 5.324040 42 H 1.080353 6.922718 4.875029 8.198048 3.149384 43 H 7.616031 1.079835 9.810052 2.943348 8.514844 44 H 3.134032 8.550251 5.900656 8.599091 1.080329 45 H 9.170568 2.746963 11.342241 2.161771 9.649679 46 H 7.207802 4.023324 8.800282 2.145806 6.904868 47 H 10.881941 5.078143 13.181353 3.404477 10.986242 48 H 9.309551 5.884903 11.086389 3.404585 8.693420 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389466 33 H 5.741839 4.807052 6.813694 6.044061 6.944269 34 H 7.004597 6.341916 8.210334 7.650917 8.496052 35 H 6.206991 4.750915 7.156708 5.931153 7.039588 36 H 7.668299 6.413783 8.735326 7.651653 8.729697 37 H 6.494834 5.649353 7.607947 6.895965 7.784585 38 H 6.938044 5.164361 7.776960 6.238510 7.474528 39 H 8.777687 6.964130 9.657514 8.036338 9.329513 40 H 11.147363 10.200560 12.376781 11.527557 12.552403 41 H 11.190846 9.444743 12.118790 10.519544 11.815034 42 H 9.254205 8.431698 10.364948 9.635277 10.539037 43 H 2.931800 4.299633 4.260699 5.300782 5.285369 44 H 9.803780 8.154096 10.512494 8.987043 10.140328 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257894 3.317152 0.000000 34 H 9.859943 2.596395 1.778836 0.000000 35 H 8.288815 3.058563 4.272301 4.725598 0.000000 36 H 10.016836 2.494693 4.740900 4.534352 1.776170 37 H 9.103435 2.476312 4.895686 4.856779 1.774556 38 H 8.640465 4.034845 2.565182 3.477635 3.474083 39 H 10.479693 4.295669 4.508389 4.620575 3.509666 40 H 13.911376 4.513897 6.141294 4.680251 6.475781 41 H 12.960240 5.787043 6.573647 6.163897 5.544899 42 H 11.818307 4.753979 3.635544 2.542193 6.738448 43 H 6.625761 5.158461 4.667467 5.278383 5.935427 44 H 11.123727 6.907356 4.773287 5.187207 7.119067 45 H 4.584178 6.831620 6.000093 7.059221 6.641290 46 H 4.599205 5.581950 4.261066 5.806799 3.945501 47 H 2.674588 8.949797 7.729723 9.069276 8.158039 48 H 2.675619 8.054461 6.494056 8.154256 6.175002 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811595 0.000000 39 H 3.131717 4.675442 2.403587 0.000000 40 H 4.990404 6.194778 6.024042 4.948079 0.000000 41 H 4.508949 6.276571 4.742863 2.495744 4.297129 42 H 6.247716 7.042047 4.524319 5.262452 4.303731 43 H 6.831703 5.626770 6.640875 8.315177 9.350492 44 H 7.181751 8.308141 3.714360 4.576923 6.810716 45 H 7.950995 6.659834 7.492081 9.290217 11.199498 46 H 5.617899 5.090093 4.205301 5.936282 9.431961 47 H 9.705044 8.495830 8.823675 10.718793 13.287657 48 H 7.919615 7.341634 6.292800 8.001161 11.855555 41 42 43 44 45 41 H 0.000000 42 H 6.050913 0.000000 43 H 10.459961 7.592926 0.000000 44 H 5.556144 4.165024 9.356914 0.000000 45 H 11.634948 9.349067 2.297747 10.327130 0.000000 46 H 8.420657 7.811981 4.764497 7.317501 4.293871 47 H 13.172283 11.218691 4.718793 11.484632 2.456187 48 H 10.454776 9.996533 6.316761 8.892976 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620755590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199315116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000411 -0.000002507 -0.000001585 2 9 0.000000323 -0.000001832 -0.000000323 3 9 -0.000000164 0.000001466 0.000000082 4 8 -0.000000189 0.000001371 0.000000519 5 7 0.000000124 -0.000000565 0.000002255 6 7 -0.000000080 -0.000000188 -0.000001235 7 7 -0.000000176 0.000000264 0.000003050 8 7 -0.000000147 -0.000000679 0.000004172 9 7 -0.000000137 0.000001615 -0.000000116 10 6 -0.000000024 0.000000135 -0.000000066 11 6 0.000000012 -0.000000308 -0.000001369 12 6 0.000000161 -0.000001066 0.000001128 13 6 -0.000000034 0.000000459 0.000000412 14 6 -0.000000128 0.000000980 -0.000002287 15 6 0.000000192 -0.000001306 -0.000001673 16 6 0.000000069 -0.000000383 -0.000000420 17 6 -0.000000340 0.000001785 0.000000166 18 6 0.000000310 -0.000001145 -0.000001129 19 6 -0.000000075 -0.000000237 -0.000000236 20 6 -0.000000197 0.000002199 0.000000292 21 6 0.000000166 -0.000001272 0.000003283 22 6 0.000000244 -0.000002536 -0.000001707 23 6 -0.000000200 0.000001060 0.000000239 24 6 -0.000000008 -0.000000539 -0.000001072 25 6 0.000000379 0.000000444 0.000004295 26 6 0.000000098 -0.000001350 -0.000001353 27 6 -0.000000027 0.000000744 -0.000000361 28 6 0.000000252 -0.000000631 -0.000001256 29 6 -0.000000209 0.000001347 -0.000000339 30 6 -0.000000140 0.000000466 -0.000000388 31 6 -0.000000265 0.000001172 -0.000000241 32 1 0.000000104 -0.000001077 -0.000001756 33 1 0.000000146 -0.000001143 0.000001228 34 1 0.000000279 -0.000002033 0.000000798 35 1 -0.000000245 0.000001668 -0.000002131 36 1 -0.000000204 0.000001320 -0.000002435 37 1 -0.000000077 0.000000542 -0.000003457 38 1 -0.000000123 0.000001385 0.000001436 39 1 -0.000000403 0.000002594 0.000000464 40 1 0.000000150 -0.000000985 -0.000000354 41 1 -0.000000413 0.000003193 0.000000527 42 1 0.000000350 -0.000002348 0.000002800 43 1 0.000000425 -0.000003314 -0.000001659 44 1 -0.000000146 0.000001211 0.000004995 45 1 0.000000315 -0.000002324 -0.000001817 46 1 -0.000000179 0.000001346 -0.000000251 47 1 0.000000131 -0.000001336 -0.000001373 48 1 -0.000000313 0.000002338 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004995 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000050 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 29 57 62 DE= 4.55D-13 DEPred=-2.11D-11 R=-2.15D-02 Trust test=-2.15D-02 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00142 0.00201 0.00281 0.00334 0.00472 Eigenvalues --- 0.00607 0.00962 0.01158 0.01501 0.01554 Eigenvalues --- 0.01587 0.01845 0.02003 0.02024 0.02100 Eigenvalues --- 0.02131 0.02153 0.02170 0.02191 0.02204 Eigenvalues --- 0.02207 0.02213 0.02217 0.02236 0.02262 Eigenvalues --- 0.02274 0.02282 0.02292 0.02315 0.02456 Eigenvalues --- 0.02524 0.02718 0.02807 0.03817 0.03903 Eigenvalues --- 0.04927 0.05035 0.05462 0.05522 0.05625 Eigenvalues --- 0.05690 0.05913 0.06450 0.06688 0.06992 Eigenvalues --- 0.07678 0.08283 0.08409 0.09360 0.12179 Eigenvalues --- 0.13964 0.14225 0.15035 0.15735 0.15916 Eigenvalues --- 0.15987 0.15995 0.16003 0.16006 0.16010 Eigenvalues --- 0.16013 0.16084 0.16129 0.16291 0.16834 Eigenvalues --- 0.17529 0.18961 0.20626 0.21549 0.21958 Eigenvalues --- 0.22599 0.22783 0.22973 0.23740 0.24062 Eigenvalues --- 0.24133 0.24286 0.24602 0.24927 0.24959 Eigenvalues --- 0.25164 0.25644 0.25832 0.26621 0.27111 Eigenvalues --- 0.27873 0.29202 0.29598 0.31014 0.31978 Eigenvalues --- 0.32454 0.32869 0.33464 0.34030 0.34512 Eigenvalues --- 0.34560 0.34660 0.34702 0.34854 0.35061 Eigenvalues --- 0.35458 0.35495 0.35522 0.35604 0.35652 Eigenvalues --- 0.35702 0.35768 0.35978 0.36043 0.36315 Eigenvalues --- 0.36513 0.40229 0.41419 0.42092 0.42683 Eigenvalues --- 0.42941 0.43420 0.44240 0.45755 0.46349 Eigenvalues --- 0.46502 0.46723 0.47385 0.47731 0.47789 Eigenvalues --- 0.47907 0.49155 0.49762 0.50056 0.51418 Eigenvalues --- 0.52445 0.53593 0.54688 0.56150 0.60927 Eigenvalues --- 0.63471 0.66107 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.37426957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72447 0.27553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 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2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00001 0.00001 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 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D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000012 0.000004 NO Predicted change in Energy=-7.721102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710317 2.595255 2 9 0 -3.549839 -0.978270 1.772316 3 9 0 -6.993177 -0.952007 -1.392057 4 8 0 -0.814879 0.230120 -1.271332 5 7 0 -2.110118 2.017346 0.699257 6 7 0 1.553253 -1.056712 0.251088 7 7 0 -1.842829 2.724447 -0.423158 8 7 0 -3.649947 3.570786 0.627768 9 7 0 8.624551 1.003983 -1.667035 10 6 0 -1.512284 -0.225092 -0.138758 11 6 0 -0.879971 -1.585514 0.283927 12 6 0 -1.358439 0.815103 0.998572 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816995 -2.562780 -0.894350 15 6 0 0.486863 -1.414894 0.895936 16 6 0 -3.943200 -0.794331 0.490841 17 6 0 -3.470590 -0.256763 -1.768120 18 6 0 2.655287 -0.987984 1.077173 19 6 0 -5.286949 -0.974765 0.214089 20 6 0 -4.810328 -0.427845 -2.099019 21 6 0 -3.193802 2.528144 1.301906 22 6 0 2.412471 -1.306124 2.384752 23 6 0 -5.696811 -0.783863 -1.096158 24 6 0 3.949636 -0.574728 0.501318 25 6 0 -2.793064 3.643554 -0.419526 26 6 0 5.148115 -0.723111 1.210043 27 6 0 3.983992 -0.018784 -0.783154 28 6 0 6.352230 -0.316807 0.657991 29 6 0 5.183031 0.388988 -1.346168 30 6 0 6.372927 0.242751 -0.624804 31 6 0 7.618204 0.663576 -1.201736 32 1 0 -1.533996 -2.002959 1.054631 33 1 0 -0.303035 1.077068 1.095230 34 1 0 -1.721747 0.427227 1.949173 35 1 0 -0.154813 -2.176420 -1.669809 36 1 0 -1.811691 -2.712799 -1.320763 37 1 0 -0.436242 -3.529551 -0.556758 38 1 0 -1.005259 1.178582 -1.369871 39 1 0 -2.756045 0.015012 -2.535245 40 1 0 -5.984593 -1.252114 0.993827 41 1 0 -5.164888 -0.289017 -3.112977 42 1 0 -3.601876 2.117687 2.214136 43 1 0 3.096824 -1.312765 3.220013 44 1 0 -2.862581 4.390573 -1.196856 45 1 0 5.149722 -1.170891 2.197678 46 1 0 3.056707 0.090676 -1.332911 47 1 0 7.276205 -0.436313 1.212121 48 1 0 5.202001 0.821229 -2.340175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603183 4.266615 6.291531 0.000000 5 N 5.071051 3.492559 6.085632 2.958892 0.000000 6 N 2.560267 5.325583 8.703583 3.095440 4.803226 7 N 5.961671 4.630778 6.401653 2.828030 1.353237 8 N 7.154704 4.691900 5.975996 4.775379 2.188460 9 N 9.349834 12.805242 15.742139 9.479361 11.038993 10 C 3.851527 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116447 6.370365 2.391568 3.829668 12 C 3.661400 2.935490 6.370876 2.406269 1.449137 13 C 5.012192 2.370433 4.133248 2.419189 2.855183 14 C 3.922269 4.134031 6.402150 2.818228 5.018895 15 C 1.745966 4.153750 7.835826 3.016232 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362909 17 C 6.247531 3.614075 3.610181 2.745297 3.620830 18 C 2.535068 6.243949 9.959481 4.363634 5.646584 19 C 6.538400 2.333588 2.343382 4.863912 4.390942 20 C 7.394974 4.108410 2.353587 4.132989 4.593522 21 C 5.937417 3.555698 5.814132 4.190673 1.341071 22 C 1.716224 6.002641 10.141790 5.113001 5.860047 23 C 7.493171 3.588235 1.340296 4.989200 4.892306 24 C 3.982660 7.617113 11.111812 5.146909 6.593834 25 C 7.096611 5.170894 6.301265 4.036128 2.088695 26 C 4.708262 8.719842 12.419110 6.528642 7.775149 27 C 4.968186 8.013093 11.033581 4.830055 6.594054 28 C 6.082093 9.986502 13.516881 7.442370 8.778457 29 C 6.286815 9.373225 12.249915 6.000480 7.747602 30 C 6.761083 10.280970 13.441311 7.216835 8.767233 31 C 8.192487 11.673295 14.701660 8.444502 10.004335 32 H 2.777005 2.372483 6.073997 3.303616 4.076893 33 H 3.338425 3.901871 7.420360 2.565136 2.075202 34 H 3.336908 2.312708 6.391719 3.351554 2.059514 35 H 4.386455 4.980962 6.952666 2.527035 5.198400 36 H 4.789859 3.949289 5.472958 3.107547 5.152069 37 H 3.830231 4.650602 7.094707 3.845661 5.928533 38 H 5.213112 4.582601 6.355711 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326344 3.858571 40 H 6.945154 2.570810 2.607633 5.835573 5.078159 41 H 8.347630 5.191295 2.596876 4.752235 5.402228 42 H 5.814305 3.127757 5.824823 4.845488 2.128442 43 H 2.453391 6.810715 11.099975 6.152568 6.675035 44 H 8.044162 6.173555 6.755966 4.637672 3.129481 45 H 4.442692 8.712083 12.664285 7.040833 8.069411 46 H 4.894769 7.377772 10.104002 3.874585 5.876890 47 H 6.784172 10.854067 14.514233 8.489835 9.715273 48 H 7.107573 9.835928 12.359841 6.139599 8.008491 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973444 2.255307 0.000000 9 N 7.611105 10.680509 12.748251 0.000000 10 C 3.200170 2.981598 4.423331 10.324808 0.000000 11 C 2.490239 4.472453 5.863311 10.042295 1.558599 12 C 3.541239 2.429310 3.603095 10.334468 1.548933 13 C 4.650009 3.362066 4.201281 11.772544 1.536012 14 C 3.032877 5.406397 6.925539 10.122333 2.553259 15 C 1.296654 4.929667 6.483988 8.868019 2.546135 16 C 5.507932 4.198661 4.377098 12.877838 2.574836 17 C 5.473219 3.653237 4.519135 12.161091 2.547703 18 C 1.378992 6.022142 7.793608 6.865182 4.407850 19 C 6.840793 5.094332 4.849014 14.176879 3.864532 20 C 6.812756 4.642360 4.977037 13.517866 3.841982 21 C 6.040690 2.199888 1.322737 12.280519 3.533174 22 C 2.313651 6.499034 7.976475 7.768108 4.789617 23 C 7.379224 5.254936 5.111217 14.443812 4.328870 24 C 2.457148 6.729923 8.657652 5.389704 5.510400 25 C 6.436824 1.322013 1.355127 11.784971 4.084808 26 C 3.735494 7.964063 9.807266 4.831774 6.813823 27 C 2.838212 6.450331 8.552937 4.833434 5.537766 28 C 4.872701 8.807787 10.731162 3.509084 7.905302 29 C 4.220967 7.461168 9.593840 3.510731 6.830971 30 C 5.068042 8.584761 10.634977 2.595290 7.914016 31 C 6.469445 9.714141 11.780075 1.159790 9.235013 32 H 3.327487 4.962621 5.977130 10.938247 2.141369 33 H 2.951508 2.718515 4.199877 9.345440 2.163476 34 H 3.976329 3.304517 3.917400 10.975222 2.197464 35 H 2.803762 5.331233 7.108108 9.337676 2.827459 36 H 4.066471 5.510926 6.830768 11.083750 2.770463 37 H 3.275002 6.411617 7.883260 10.192331 3.500292 38 H 3.764310 1.996870 4.087490 9.635976 1.934687 39 H 5.242356 3.554704 4.842235 11.456431 2.710672 40 H 7.576870 5.913975 5.370748 15.019895 4.726423 41 H 7.552464 5.229931 5.584470 13.925201 4.710795 42 H 6.364411 3.227649 2.151829 12.875921 3.923152 43 H 3.355993 7.346560 8.722827 7.733455 5.805880 44 H 7.160241 2.101066 2.149709 11.985169 4.924148 45 H 4.091068 8.422482 10.118413 5.633872 7.122906 46 H 2.466967 5.636475 7.806064 5.652138 4.733010 47 H 5.836151 9.788837 11.652429 3.490276 8.894213 48 H 4.853316 7.544987 9.732714 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849587 4.491620 17 C 3.561992 3.642069 1.394810 3.622535 4.909165 18 C 3.672101 4.400829 5.887070 4.292275 2.217468 19 C 4.449646 4.387737 2.448794 4.871439 5.830568 20 C 4.739867 4.801617 2.438290 4.685710 6.164758 21 C 4.828278 2.528849 3.454654 6.032433 5.409219 22 C 3.915571 4.543221 6.178595 4.770864 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527209 24 C 4.939033 5.509497 7.016593 5.349861 3.585025 25 C 5.612302 3.474088 4.081517 6.530612 6.170596 26 C 6.159484 6.689250 8.322416 6.587517 4.722764 27 C 5.220291 5.693109 7.001648 5.434497 4.122910 28 C 7.352161 7.800746 9.418728 7.671502 5.972014 29 C 6.581478 6.962055 8.269275 6.702043 5.507723 30 C 7.534777 7.920666 9.396831 7.722605 6.301284 31 C 8.915412 9.243616 10.698152 9.036396 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224256 3.062789 35 H 2.166128 4.185473 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446979 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422060 2.716991 3.776156 3.753189 39 H 3.745540 3.883467 2.129417 3.619042 4.932959 40 H 5.164521 5.067022 3.424223 5.655716 6.474242 41 H 5.619642 5.710777 3.422446 5.384838 7.020062 42 H 4.984794 2.864844 3.749557 6.270966 5.561885 43 H 4.950746 5.414055 7.177968 5.814507 3.496235 44 H 6.468158 4.457166 4.879808 7.254312 7.021538 45 H 6.339680 6.909282 8.604571 6.862922 4.847301 46 H 4.573971 5.045208 6.138861 4.715796 3.720027 47 H 8.288873 8.727469 10.410884 8.628961 6.866787 48 H 7.047603 7.361158 8.504321 7.054803 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154200 6.828287 4.223148 4.787203 22 C 6.651569 7.277219 1.367455 8.006412 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766030 1.475713 9.249704 9.138944 25 C 4.674014 4.182131 7.305874 5.286758 4.844207 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066282 7.523137 2.483068 9.373300 8.901623 28 C 10.307854 10.118173 3.780685 11.666210 11.498528 29 C 9.384185 8.687934 3.762728 10.673083 10.054910 30 C 10.427975 9.922274 4.269927 11.753246 11.299920 31 C 11.775244 11.141328 5.705403 13.085553 12.508586 32 H 2.753707 3.842854 4.310542 3.980998 4.812571 33 H 4.137417 4.473398 3.607830 5.461303 5.725703 34 H 2.924685 4.164680 4.682055 4.205563 5.163171 35 H 4.574981 3.832640 4.105478 5.597487 4.991548 36 H 3.392014 2.997364 5.355276 4.177792 3.849483 37 H 4.569206 4.624480 4.322828 5.536289 5.579586 38 H 3.998266 2.880395 4.907304 5.047643 4.194141 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400896 4.638277 7.077427 4.050052 5.152028 43 H 7.568294 8.314298 2.211832 8.912770 9.570696 44 H 5.558712 4.721625 8.034112 6.054352 5.274918 45 H 9.259390 9.532732 2.740655 10.625309 10.872733 46 H 7.287523 6.551010 2.670796 8.552483 7.921238 47 H 11.248265 11.153819 4.655688 12.614231 12.531879 48 H 9.708727 8.758034 4.630041 10.943854 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794284 8.840246 0.000000 24 C 7.829269 2.538728 9.780062 0.000000 25 C 2.089990 7.711089 5.337753 8.006614 0.000000 26 C 8.953584 3.033742 11.087591 1.400236 9.207909 27 C 7.896521 3.763317 9.716032 1.400044 7.711902 28 C 9.981738 4.413859 12.185015 2.421472 10.024067 29 C 9.042102 4.946632 10.945732 2.421408 8.664235 30 C 10.022850 5.209765 12.122487 2.794416 9.778701 31 C 11.253635 6.621350 13.393874 4.229915 10.857561 32 H 4.831872 4.222488 4.841603 5.693525 5.970051 33 H 3.241121 3.836202 6.112125 4.600693 3.883501 34 H 2.645704 4.503998 5.151884 5.938416 4.135604 35 H 6.340305 4.877276 5.742999 4.911793 6.511196 36 H 6.021304 5.792506 4.343432 6.409697 6.494501 37 H 6.910458 4.659536 5.958469 5.393184 7.551615 38 H 3.708022 5.652595 5.092816 5.579106 3.189905 39 H 4.607732 7.257088 3.370056 7.384759 4.200471 40 H 4.708904 8.511655 2.161045 9.969470 6.012570 41 H 5.595781 9.416788 2.143682 9.809144 5.324035 42 H 1.080353 6.922713 4.875017 8.198060 3.149385 43 H 7.616015 1.079835 9.810050 2.943347 8.514818 44 H 3.134032 8.550231 5.900660 8.599088 1.080329 45 H 9.170586 2.746967 11.342241 2.161771 9.649689 46 H 7.207799 4.023321 8.800281 2.145806 6.904856 47 H 10.881962 5.078144 13.181354 3.404476 10.986254 48 H 9.309555 5.884900 11.086389 3.404585 8.693416 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074218 7.523543 8.389466 33 H 5.741852 4.807060 6.813708 6.044071 6.944283 34 H 7.004612 6.341924 8.210350 7.650928 8.496066 35 H 6.206988 4.750922 7.156705 5.931158 7.039589 36 H 7.668294 6.413789 8.735322 7.651657 8.729697 37 H 6.494823 5.649355 7.607936 6.895966 7.784579 38 H 6.938040 5.164354 7.776957 6.238506 7.474525 39 H 8.777685 6.964127 9.657512 8.036335 9.329511 40 H 11.147366 10.200562 12.376784 11.527559 12.552405 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254224 8.431705 10.364969 9.635287 10.539054 43 H 2.931802 4.299628 4.260699 5.300777 5.285366 44 H 9.803784 8.154087 10.512499 8.987038 10.140329 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257909 3.317149 0.000000 34 H 9.859958 2.596393 1.778836 0.000000 35 H 8.288816 3.058564 4.272306 4.725599 0.000000 36 H 10.016836 2.494692 4.740903 4.534350 1.776170 37 H 9.103429 2.476313 4.895687 4.856779 1.774556 38 H 8.640464 4.034845 2.565179 3.477634 3.474084 39 H 10.479691 4.295675 4.508389 4.620573 3.509667 40 H 13.911379 4.513898 6.141292 4.680248 6.475773 41 H 12.960236 5.787049 6.573645 6.163894 5.544896 42 H 11.818325 4.753977 3.635545 2.542193 6.738444 43 H 6.625758 5.158463 4.667445 5.278374 5.935436 44 H 11.123731 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831616 6.000106 7.059237 6.641283 46 H 4.599204 5.581955 4.261068 5.806803 3.945514 47 H 2.674588 8.949795 7.729739 9.069294 8.158034 48 H 2.675619 8.054465 6.494065 8.154265 6.175010 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131728 4.675450 2.403590 0.000000 40 H 4.990395 6.194775 6.024045 4.948079 0.000000 41 H 4.508955 6.276577 4.742867 2.495743 4.297129 42 H 6.247709 7.042044 4.524317 5.262442 4.303725 43 H 6.831710 5.626783 6.640853 8.315171 9.350493 44 H 7.181755 8.308141 3.714359 4.576917 6.810724 45 H 7.950986 6.659819 7.492077 9.290214 11.199501 46 H 5.617910 5.090103 4.205291 5.936279 9.431961 47 H 9.705037 8.495816 8.823673 10.718791 13.287661 48 H 7.919623 7.341638 6.292795 8.001159 11.855556 41 42 43 44 45 41 H 0.000000 42 H 6.050898 0.000000 43 H 10.459957 7.592916 0.000000 44 H 5.556141 4.165025 9.356885 0.000000 45 H 11.634945 9.349090 2.297757 10.327136 0.000000 46 H 8.420654 7.811981 4.764491 7.317485 4.293871 47 H 13.172280 11.218716 4.718795 11.484641 2.456188 48 H 10.454772 9.996540 6.316755 8.892968 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624108833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202668182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000365 -0.000002875 -0.000001741 2 9 0.000000217 -0.000001812 -0.000000379 3 9 -0.000000161 0.000001439 0.000000101 4 8 -0.000000234 0.000001219 0.000000462 5 7 0.000000067 -0.000000853 0.000002547 6 7 -0.000000055 -0.000000295 -0.000001155 7 7 0.000000028 0.000000452 0.000003124 8 7 0.000000274 -0.000000677 0.000004337 9 7 -0.000000199 0.000001636 -0.000000081 10 6 0.000000047 0.000000125 0.000000003 11 6 0.000000036 -0.000000314 -0.000001395 12 6 0.000000188 -0.000001051 0.000001138 13 6 -0.000000022 0.000000519 0.000000017 14 6 -0.000000118 0.000000884 -0.000002399 15 6 0.000000238 -0.000000695 -0.000001501 16 6 0.000000060 -0.000000508 -0.000000139 17 6 -0.000000262 0.000001798 0.000000305 18 6 0.000000037 -0.000001133 -0.000001399 19 6 0.000000008 -0.000000201 -0.000000158 20 6 -0.000000253 0.000002140 0.000000357 21 6 0.000000155 -0.000001173 0.000003042 22 6 0.000000326 -0.000002499 -0.000001501 23 6 -0.000000191 0.000001158 0.000000038 24 6 0.000000118 -0.000000558 -0.000001006 25 6 -0.000000255 0.000000460 0.000004166 26 6 0.000000198 -0.000001267 -0.000001339 27 6 -0.000000135 0.000000711 -0.000000512 28 6 0.000000065 -0.000000701 -0.000001166 29 6 -0.000000055 0.000001305 -0.000000199 30 6 0.000000004 0.000000604 -0.000000587 31 6 -0.000000304 0.000001097 -0.000000228 32 1 0.000000109 -0.000001075 -0.000001728 33 1 0.000000190 -0.000001142 0.000001243 34 1 0.000000272 -0.000002016 0.000000774 35 1 -0.000000239 0.000001697 -0.000002107 36 1 -0.000000194 0.000001336 -0.000002425 37 1 -0.000000098 0.000000551 -0.000003453 38 1 -0.000000208 0.000001364 0.000001451 39 1 -0.000000330 0.000002565 0.000000501 40 1 0.000000130 -0.000000990 -0.000000351 41 1 -0.000000430 0.000003176 0.000000525 42 1 0.000000371 -0.000002260 0.000002713 43 1 0.000000454 -0.000003369 -0.000001662 44 1 -0.000000122 0.000001212 0.000004967 45 1 0.000000288 -0.000002279 -0.000001820 46 1 -0.000000212 0.000001285 -0.000000239 47 1 0.000000156 -0.000001290 -0.000001360 48 1 -0.000000322 0.000002301 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 Search for a local minimum. Step number 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 57 63 DE= -3.96D-11 DEPred=-7.72D-12 R= 5.12D+00 Trust test= 5.12D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00159 0.00199 0.00278 0.00369 0.00431 Eigenvalues --- 0.00615 0.00964 0.01136 0.01504 0.01551 Eigenvalues --- 0.01601 0.01847 0.02005 0.02034 0.02100 Eigenvalues --- 0.02139 0.02153 0.02171 0.02191 0.02204 Eigenvalues --- 0.02207 0.02213 0.02217 0.02236 0.02262 Eigenvalues --- 0.02274 0.02282 0.02295 0.02315 0.02454 Eigenvalues --- 0.02525 0.02716 0.02812 0.03725 0.03899 Eigenvalues --- 0.04923 0.05120 0.05467 0.05534 0.05625 Eigenvalues --- 0.05690 0.05881 0.06466 0.06688 0.06887 Eigenvalues --- 0.07596 0.08265 0.08389 0.09356 0.12192 Eigenvalues --- 0.13929 0.14646 0.15061 0.15736 0.15913 Eigenvalues --- 0.15992 0.15999 0.16003 0.16005 0.16008 Eigenvalues --- 0.16014 0.16089 0.16134 0.16314 0.16756 Eigenvalues --- 0.17545 0.19133 0.20484 0.21729 0.21959 Eigenvalues --- 0.22612 0.22784 0.22983 0.23706 0.24038 Eigenvalues --- 0.24129 0.24290 0.24587 0.24930 0.24951 Eigenvalues --- 0.25159 0.25747 0.25828 0.26610 0.27151 Eigenvalues --- 0.28000 0.29252 0.29571 0.30672 0.31965 Eigenvalues --- 0.32457 0.32665 0.33525 0.34024 0.34515 Eigenvalues --- 0.34550 0.34662 0.34701 0.34851 0.35058 Eigenvalues --- 0.35457 0.35491 0.35524 0.35599 0.35660 Eigenvalues --- 0.35726 0.35762 0.35956 0.36047 0.36294 Eigenvalues --- 0.36512 0.40158 0.41425 0.42096 0.42667 Eigenvalues --- 0.42988 0.43424 0.44357 0.45808 0.46283 Eigenvalues --- 0.46498 0.46763 0.47359 0.47733 0.47784 Eigenvalues --- 0.47910 0.49233 0.49820 0.50212 0.51374 Eigenvalues --- 0.52450 0.53603 0.54673 0.56075 0.60723 Eigenvalues --- 0.63397 0.65933 1.28226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.57749245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38786 0.61214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 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0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.529437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710357 2.595245 2 9 0 -3.549835 -0.978248 1.772323 3 9 0 -6.993183 -0.952000 -1.392040 4 8 0 -0.814882 0.230107 -1.271345 5 7 0 -2.110102 2.017347 0.699246 6 7 0 1.553248 -1.056711 0.251089 7 7 0 -1.842821 2.724442 -0.423175 8 7 0 -3.649923 3.570795 0.627764 9 7 0 8.624539 1.004020 -1.667018 10 6 0 -1.512282 -0.225096 -0.138765 11 6 0 -0.879974 -1.585520 0.283923 12 6 0 -1.358426 0.815102 0.998560 13 6 0 -2.998292 -0.432517 -0.467528 14 6 0 -0.817001 -2.562789 -0.894352 15 6 0 0.486859 -1.414905 0.895932 16 6 0 -3.943199 -0.794318 0.490848 17 6 0 -3.470595 -0.256773 -1.768120 18 6 0 2.655284 -0.987996 1.077173 19 6 0 -5.286950 -0.974749 0.214102 20 6 0 -4.810334 -0.427853 -2.099013 21 6 0 -3.193777 2.528154 1.301902 22 6 0 2.412470 -1.306159 2.384746 23 6 0 -5.696816 -0.783858 -1.096146 24 6 0 3.949631 -0.574729 0.501321 25 6 0 -2.793051 3.643554 -0.419539 26 6 0 5.148110 -0.723111 1.210046 27 6 0 3.983985 -0.018775 -0.783147 28 6 0 6.352224 -0.316797 0.657997 29 6 0 5.183022 0.389007 -1.346157 30 6 0 6.372918 0.242770 -0.624794 31 6 0 7.618194 0.663605 -1.201722 32 1 0 -1.534002 -2.002960 1.054628 33 1 0 -0.303021 1.077063 1.095210 34 1 0 -1.721730 0.427231 1.949164 35 1 0 -0.154816 -2.176432 -1.669811 36 1 0 -1.811697 -2.712805 -1.320766 37 1 0 -0.436251 -3.529561 -0.556757 38 1 0 -1.005261 1.178569 -1.369888 39 1 0 -2.756050 0.014991 -2.535249 40 1 0 -5.984593 -1.252088 0.993845 41 1 0 -5.164896 -0.289034 -3.112972 42 1 0 -3.601845 2.117704 2.214138 43 1 0 3.096825 -1.312815 3.220006 44 1 0 -2.862572 4.390568 -1.196872 45 1 0 5.149719 -1.170897 2.197678 46 1 0 3.056699 0.090685 -1.332903 47 1 0 7.276199 -0.436303 1.212126 48 1 0 5.201990 0.821256 -2.340161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603199 4.266615 6.291530 0.000000 5 N 5.071074 3.492551 6.085636 2.958894 0.000000 6 N 2.560267 5.325577 8.703581 3.095440 4.803209 7 N 5.961698 4.630769 6.401652 2.828030 1.353237 8 N 7.154725 4.691889 5.976007 4.775382 2.188461 9 N 9.349834 12.805228 15.742137 9.479355 11.038957 10 C 3.851539 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370362 2.391568 3.829668 12 C 3.661422 2.935487 6.370879 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419188 2.855184 14 C 3.922258 4.134043 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835823 3.016237 4.308509 16 C 5.231402 1.353049 3.587831 3.733784 3.362906 17 C 6.247534 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243943 9.959478 4.363641 5.646576 19 C 6.538400 2.333588 2.343382 4.863911 4.390941 20 C 7.394974 4.108410 2.353587 4.132987 4.593529 21 C 5.937435 3.555689 5.814144 4.190676 1.341071 22 C 1.716224 6.002639 10.141788 5.113015 5.860057 23 C 7.493170 3.588235 1.340296 4.989198 4.892310 24 C 3.982660 7.617104 11.111810 5.146911 6.593815 25 C 7.096636 5.170883 6.301268 4.036130 2.088695 26 C 4.708263 8.719834 12.419108 6.528644 7.775132 27 C 4.968186 8.013081 11.033580 4.830052 6.594026 28 C 6.082093 9.986492 13.516879 7.442370 8.778434 29 C 6.286816 9.373212 12.249913 6.000475 7.747569 30 C 6.761083 10.280958 13.441309 7.216832 8.767202 31 C 8.192488 11.673282 14.701657 8.444497 10.004301 32 H 2.777003 2.372490 6.073990 3.303615 4.076893 33 H 3.338455 3.901870 7.420362 2.565135 2.075203 34 H 3.336924 2.312706 6.391724 3.351554 2.059514 35 H 4.386446 4.980972 6.952672 2.527033 5.198400 36 H 4.789850 3.949306 5.472962 3.107541 5.152070 37 H 3.830211 4.650615 7.094707 3.845660 5.928533 38 H 5.213134 4.582598 6.355708 0.972386 2.491092 39 H 6.453399 4.491303 4.493917 2.326341 3.858580 40 H 6.945153 2.570810 2.607633 5.835572 5.078156 41 H 8.347630 5.191295 2.596876 4.752233 5.402237 42 H 5.814319 3.127750 5.824841 4.845490 2.128442 43 H 2.453391 6.810713 11.099973 6.152584 6.675051 44 H 8.044188 6.173543 6.755965 4.637674 3.129481 45 H 4.442692 8.712077 12.664283 7.040838 8.069399 46 H 4.894769 7.377760 10.104000 3.874579 5.876860 47 H 6.784172 10.854057 14.514230 8.489836 9.715251 48 H 7.107574 9.835913 12.359839 6.139591 8.008453 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973428 2.255307 0.000000 9 N 7.611104 10.680479 12.748208 0.000000 10 C 3.200164 2.981597 4.423333 10.324797 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541221 2.429310 3.603095 10.334438 1.548933 13 C 4.650005 3.362063 4.201285 11.772537 1.536012 14 C 3.032884 5.406396 6.925542 10.122343 2.553259 15 C 1.296654 4.929670 6.483987 8.868018 2.546136 16 C 5.507928 4.198654 4.377096 12.877828 2.574837 17 C 5.473217 3.653240 4.519148 12.161089 2.547702 18 C 1.378992 6.022141 7.793599 6.865182 4.407848 19 C 6.840789 5.094326 4.849015 14.176871 3.864532 20 C 6.812754 4.642362 4.977053 13.517866 3.841982 21 C 6.040672 2.199887 1.322737 12.280476 3.533177 22 C 2.313651 6.499051 7.976483 7.768109 4.789623 23 C 7.379222 5.254934 5.111227 14.443809 4.328870 24 C 2.457147 6.729912 8.657632 5.389704 5.510395 25 C 6.436812 1.322013 1.355127 11.784936 4.084808 26 C 3.735494 7.964053 9.807246 4.831774 6.813819 27 C 2.838210 6.450309 8.552908 4.833434 5.537757 28 C 4.872701 8.807771 10.731134 3.509084 7.905296 29 C 4.220966 7.461141 9.593804 3.510732 6.830960 30 C 5.068041 8.584737 10.634943 2.595290 7.914007 31 C 6.469445 9.714113 11.780036 1.159790 9.235002 32 H 3.327488 4.962620 5.977130 10.938247 2.141368 33 H 2.951485 2.718517 4.199877 9.345404 2.163476 34 H 3.976309 3.304518 3.917400 10.975188 2.197464 35 H 2.803768 5.331231 7.108112 9.337686 2.827459 36 H 4.066476 5.510924 6.830774 11.083758 2.770463 37 H 3.275013 6.411616 7.883263 10.192348 3.500292 38 H 3.764308 1.996871 4.087493 9.635965 1.934686 39 H 5.242354 3.554711 4.842253 11.456432 2.710671 40 H 7.576867 5.913967 5.370745 15.019886 4.726424 41 H 7.552463 5.229936 5.584491 13.925204 4.710794 42 H 6.364390 3.227649 2.151829 12.875874 3.923154 43 H 3.355993 7.346585 8.722842 7.733457 5.805889 44 H 7.160231 2.101066 2.149709 11.985135 4.924148 45 H 4.091070 8.422479 10.118398 5.633872 7.122904 46 H 2.466964 5.636450 7.806034 5.652138 4.732998 47 H 5.836151 9.788822 11.652402 3.490275 8.894207 48 H 4.853314 7.544953 9.732673 3.492902 7.143000 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849595 4.491619 17 C 3.561988 3.642073 1.394810 3.622532 4.909164 18 C 3.672101 4.400819 5.887068 4.292277 2.217468 19 C 4.449646 4.387738 2.448794 4.871446 5.830566 20 C 4.739863 4.801621 2.438290 4.685709 6.164756 21 C 4.828279 2.528849 3.454659 6.032437 5.409215 22 C 3.915571 4.543228 6.178598 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509478 7.016589 5.349866 3.585025 25 C 5.612302 3.474089 4.081517 6.530613 6.170598 26 C 6.159485 6.689233 8.322413 6.587522 4.722764 27 C 5.220290 5.693082 7.001642 5.434504 4.122908 28 C 7.352162 7.800725 9.418723 7.671509 5.972014 29 C 6.581477 6.962026 8.269268 6.702052 5.507722 30 C 7.534777 7.920639 9.396825 7.722613 6.301284 31 C 8.915412 9.243587 10.698145 9.036404 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179838 2.621740 34 H 2.744585 1.089074 2.865166 4.224255 3.062781 35 H 2.166127 4.185470 3.545713 1.090457 2.752219 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716988 3.776153 3.753195 39 H 3.745534 3.883471 2.129417 3.619034 4.932958 40 H 5.164523 5.067023 3.424223 5.655725 6.474241 41 H 5.619637 5.710782 3.422446 5.384833 7.020060 42 H 4.984794 2.864843 3.749565 6.270971 5.561878 43 H 4.950746 5.414066 7.177972 5.814499 3.496235 44 H 6.468158 4.457167 4.879807 7.254312 7.021541 45 H 6.339682 6.909271 8.604569 6.862926 4.847303 46 H 4.573968 5.045179 6.138854 4.715803 3.720024 47 H 8.288874 8.727450 10.410880 8.628967 6.866788 48 H 7.047601 7.361125 8.504312 7.054812 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154213 6.828274 4.223152 4.787218 22 C 6.651569 7.277222 1.367456 8.006410 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766029 1.475713 9.249700 9.138944 25 C 4.674008 4.182139 7.305871 5.286753 4.844215 26 C 9.119990 9.130663 2.510379 10.485500 10.497983 27 C 8.066274 7.523136 2.483068 9.373293 8.901623 28 C 10.307847 10.118173 3.780686 11.666204 11.498527 29 C 9.384176 8.687932 3.762728 10.673076 10.054910 30 C 10.427967 9.922272 4.269928 11.753239 11.299920 31 C 11.775234 11.141326 5.705403 13.085546 12.508585 32 H 2.753706 3.842846 4.310542 3.980995 4.812563 33 H 4.137417 4.473399 3.607819 5.461304 5.725706 34 H 2.924686 4.164684 4.682039 4.205566 5.163175 35 H 4.574990 3.832642 4.105479 5.597496 4.991551 36 H 3.392026 2.997359 5.355277 4.177804 3.849480 37 H 4.569214 4.624476 4.322831 5.536295 5.579582 38 H 3.998262 2.880393 4.907311 5.047639 4.194138 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638291 7.077409 4.050060 5.152046 43 H 7.568294 8.314302 2.211832 8.912768 9.570699 44 H 5.558705 4.721631 8.034112 6.054345 5.274924 45 H 9.259387 9.532732 2.740656 10.625305 10.872733 46 H 7.287515 6.551008 2.670796 8.552476 7.921238 47 H 11.248258 11.153819 4.655689 12.614226 12.531879 48 H 9.708717 8.758031 4.630041 10.943846 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794295 8.840245 0.000000 24 C 7.829246 2.538728 9.780060 0.000000 25 C 2.089990 7.711104 5.337754 8.006601 0.000000 26 C 8.953560 3.033742 11.087589 1.400236 9.207896 27 C 7.896489 3.763318 9.716029 1.400044 7.711879 28 C 9.981708 4.413860 12.185012 2.421472 10.024047 29 C 9.042065 4.946634 10.945729 2.421408 8.664204 30 C 10.022814 5.209766 12.122484 2.794416 9.778673 31 C 11.253595 6.621350 13.393871 4.229915 10.857528 32 H 4.831873 4.222486 4.841597 5.693525 5.970050 33 H 3.241120 3.836214 6.112127 4.600670 3.883503 34 H 2.645704 4.503997 5.151889 5.938393 4.135604 35 H 6.340307 4.877271 5.743005 4.911798 6.511198 36 H 6.021311 5.792501 4.343436 6.409701 6.494502 37 H 6.910461 4.659525 5.958470 5.393193 7.551616 38 H 3.708024 5.652614 5.092812 5.579107 3.189907 39 H 4.607746 7.257093 3.370056 7.384761 4.200484 40 H 4.708904 8.511651 2.161045 9.969463 6.012562 41 H 5.595800 9.416790 2.143682 9.809146 5.324047 42 H 1.080353 6.922711 4.875033 8.198031 3.149384 43 H 7.616025 1.079835 9.810050 2.943348 8.514841 44 H 3.134032 8.550249 5.900658 8.599078 1.080329 45 H 9.170568 2.746966 11.342239 2.161771 9.649682 46 H 7.207767 4.023322 8.800278 2.145806 6.904830 47 H 10.881933 5.078144 13.181351 3.404476 10.986235 48 H 9.309514 5.884901 11.086385 3.404585 8.693379 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074219 7.523542 8.389466 33 H 5.741832 4.807026 6.813683 6.044035 6.944250 34 H 7.004590 6.341895 8.210325 7.650896 8.496036 35 H 6.206992 4.750930 7.156711 5.931167 7.039597 36 H 7.668299 6.413795 8.735328 7.651664 8.729703 37 H 6.494832 5.649368 7.607948 6.895981 7.784594 38 H 6.938042 5.164347 7.776955 6.238495 7.474518 39 H 8.777686 6.964128 9.657513 8.036336 9.329512 40 H 11.147360 10.200554 12.376777 11.527551 12.552397 41 H 11.190845 9.444742 12.118789 10.519543 11.815033 42 H 9.254196 8.431671 10.364934 9.635247 10.539013 43 H 2.931801 4.299630 4.260700 5.300779 5.285368 44 H 9.803774 8.154067 10.512483 8.987011 10.140305 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257874 3.317153 0.000000 34 H 9.859926 2.596395 1.778836 0.000000 35 H 8.288824 3.058564 4.272299 4.725596 0.000000 36 H 10.016843 2.494693 4.740901 4.534354 1.776170 37 H 9.103445 2.476313 4.895684 4.856778 1.774556 38 H 8.640454 4.034845 2.565181 3.477635 3.474082 39 H 10.479691 4.295666 4.508391 4.620576 3.509664 40 H 13.911370 4.513897 6.141293 4.680251 6.475783 41 H 12.960239 5.787039 6.573648 6.163899 5.544897 42 H 11.818281 4.753978 3.635543 2.542192 6.738447 43 H 6.625760 5.158461 4.667464 5.278378 5.935429 44 H 11.123701 6.907355 4.773286 5.187206 7.119067 45 H 4.584178 6.831619 6.000094 7.059220 6.641285 46 H 4.599205 5.581952 4.261031 5.806773 3.945524 47 H 2.674588 8.949797 7.729716 9.069270 8.158039 48 H 2.675619 8.054463 6.494025 8.154231 6.175021 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131715 4.675441 2.403590 0.000000 40 H 4.990409 6.194783 6.024041 4.948079 0.000000 41 H 4.508948 6.276570 4.742865 2.495743 4.297129 42 H 6.247719 7.042048 4.524319 5.262457 4.303731 43 H 6.831703 5.626769 6.640876 8.315178 9.350488 44 H 7.181754 8.308142 3.714361 4.576929 6.810714 45 H 7.950990 6.659825 7.492083 9.290216 11.199496 46 H 5.617916 5.090116 4.205280 5.936280 9.431954 47 H 9.705043 8.495827 8.823672 10.718792 13.287654 48 H 7.919631 7.341655 6.292780 8.001158 11.855547 41 42 43 44 45 41 H 0.000000 42 H 6.050919 0.000000 43 H 10.459960 7.592918 0.000000 44 H 5.556151 4.165025 9.356912 0.000000 45 H 11.634946 9.349066 2.297753 10.327133 0.000000 46 H 8.420657 7.811947 4.764494 7.317463 4.293871 47 H 13.172282 11.218682 4.718795 11.484626 2.456188 48 H 10.454775 9.996496 6.316758 8.892934 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625420626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203980075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3114 2874. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000338 -0.000002511 -0.000001739 2 9 0.000000261 -0.000001852 -0.000000395 3 9 -0.000000235 0.000001451 0.000000072 4 8 -0.000000136 0.000001317 0.000000474 5 7 0.000000053 -0.000000641 0.000002373 6 7 0.000000037 -0.000000501 -0.000001256 7 7 0.000000015 0.000000510 0.000003302 8 7 0.000000021 -0.000000690 0.000004220 9 7 -0.000000283 0.000001545 -0.000000068 10 6 -0.000000081 0.000000161 0.000000091 11 6 0.000000065 -0.000000376 -0.000001420 12 6 0.000000137 -0.000001010 0.000001113 13 6 -0.000000118 0.000000414 0.000000129 14 6 -0.000000174 0.000000912 -0.000002404 15 6 0.000000068 -0.000000950 -0.000001405 16 6 0.000000142 -0.000000497 -0.000000300 17 6 -0.000000230 0.000001852 0.000000351 18 6 0.000000258 -0.000001153 -0.000001229 19 6 0.000000009 -0.000000253 -0.000000188 20 6 -0.000000291 0.000002193 0.000000307 21 6 0.000000230 -0.000001508 0.000003152 22 6 0.000000281 -0.000002377 -0.000001573 23 6 -0.000000122 0.000001095 0.000000143 24 6 0.000000056 -0.000000558 -0.000001041 25 6 0.000000136 0.000000410 0.000004104 26 6 0.000000133 -0.000001308 -0.000001349 27 6 -0.000000122 0.000000762 -0.000000438 28 6 0.000000093 -0.000000774 -0.000001045 29 6 -0.000000280 0.000001306 -0.000000284 30 6 -0.000000153 0.000000508 -0.000000500 31 6 0.000000069 0.000001272 -0.000000370 32 1 0.000000142 -0.000001104 -0.000001743 33 1 0.000000143 -0.000001127 0.000001238 34 1 0.000000287 -0.000002010 0.000000766 35 1 -0.000000247 0.000001671 -0.000002109 36 1 -0.000000195 0.000001336 -0.000002425 37 1 -0.000000094 0.000000546 -0.000003464 38 1 -0.000000136 0.000001411 0.000001423 39 1 -0.000000379 0.000002630 0.000000500 40 1 0.000000145 -0.000001033 -0.000000350 41 1 -0.000000439 0.000003226 0.000000516 42 1 0.000000275 -0.000002286 0.000002751 43 1 0.000000434 -0.000003293 -0.000001679 44 1 -0.000000140 0.000001252 0.000004989 45 1 0.000000309 -0.000002284 -0.000001823 46 1 -0.000000172 0.000001315 -0.000000250 47 1 0.000000193 -0.000001309 -0.000001350 48 1 -0.000000303 0.000002311 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001366 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 0.000000099 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 29 55 57 64 DE= 4.32D-11 DEPred=-1.53D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00071 0.00268 0.00302 0.00439 0.00555 Eigenvalues --- 0.00708 0.00941 0.01163 0.01494 0.01586 Eigenvalues --- 0.01629 0.01883 0.02032 0.02059 0.02100 Eigenvalues --- 0.02140 0.02154 0.02177 0.02191 0.02206 Eigenvalues --- 0.02209 0.02213 0.02229 0.02247 0.02261 Eigenvalues --- 0.02272 0.02282 0.02295 0.02327 0.02461 Eigenvalues --- 0.02535 0.02768 0.02980 0.03689 0.03906 Eigenvalues --- 0.04947 0.05155 0.05454 0.05569 0.05624 Eigenvalues --- 0.05687 0.05909 0.06488 0.06677 0.07271 Eigenvalues --- 0.07747 0.08264 0.08420 0.09376 0.12286 Eigenvalues --- 0.14023 0.14624 0.15031 0.15827 0.15922 Eigenvalues --- 0.15990 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16022 0.16093 0.16134 0.16335 0.16919 Eigenvalues --- 0.17727 0.19134 0.21126 0.21772 0.22109 Eigenvalues --- 0.22639 0.22850 0.23021 0.23859 0.24033 Eigenvalues --- 0.24171 0.24392 0.24733 0.24890 0.24950 Eigenvalues --- 0.25191 0.25819 0.25858 0.26684 0.27195 Eigenvalues --- 0.28088 0.29243 0.29710 0.31081 0.31901 Eigenvalues --- 0.32476 0.32954 0.33371 0.34257 0.34515 Eigenvalues --- 0.34565 0.34657 0.34704 0.34856 0.35101 Eigenvalues --- 0.35459 0.35495 0.35521 0.35608 0.35669 Eigenvalues --- 0.35734 0.35785 0.35990 0.36050 0.36408 Eigenvalues --- 0.36568 0.40439 0.41517 0.42120 0.42706 Eigenvalues --- 0.42994 0.43409 0.44377 0.45840 0.46364 Eigenvalues --- 0.46559 0.46837 0.47328 0.47793 0.47797 Eigenvalues --- 0.47909 0.49389 0.50024 0.50094 0.51437 Eigenvalues --- 0.52490 0.53575 0.54706 0.56132 0.61252 Eigenvalues --- 0.63585 0.66365 1.28292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.36252861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.11692742D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016087 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 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00001 -0.00001 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00001 0.00001 1.92538 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92396 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 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2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00001 -0.00001 2.07450 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A75 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14087 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00001 0.00001 3.12242 D5 -2.83763 0.00000 0.00000 0.00003 0.00003 -2.83760 D6 -0.75215 -0.00000 0.00000 0.00003 0.00003 -0.75212 D7 1.36227 -0.00000 0.00000 0.00003 0.00003 1.36230 D8 3.03667 -0.00000 0.00000 -0.00001 -0.00001 3.03666 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 0.00000 0.00000 -1.03000 D11 1.05495 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0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 -0.00000 0.00000 -0.00003 -0.00003 -0.91330 D31 1.25626 -0.00000 0.00000 -0.00002 -0.00002 1.25623 D32 -2.98095 -0.00000 0.00000 -0.00003 -0.00003 -2.98098 D33 -2.98383 -0.00000 0.00000 -0.00003 -0.00003 -2.98385 D34 -0.81430 -0.00000 0.00000 -0.00002 -0.00002 -0.81432 D35 1.23168 -0.00000 0.00000 -0.00002 -0.00002 1.23165 D36 1.18260 -0.00000 0.00000 -0.00003 -0.00003 1.18257 D37 -2.93106 -0.00000 0.00000 -0.00002 -0.00002 -2.93108 D38 -0.88508 -0.00000 0.00000 -0.00002 -0.00002 -0.88510 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00001 -0.00001 -2.99523 D43 1.20396 0.00000 0.00000 -0.00001 -0.00001 1.20396 D44 -0.90284 0.00000 0.00000 -0.00001 -0.00001 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00001 -0.00001 -0.88562 D46 -2.96961 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00001 -0.00001 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00002 -0.00002 -3.06492 D49 0.07177 -0.00000 0.00000 -0.00004 -0.00004 0.07173 D50 1.15601 -0.00000 0.00000 -0.00002 -0.00002 1.15599 D51 -1.99051 -0.00000 0.00000 -0.00003 -0.00003 -1.99054 D52 -0.96256 -0.00000 0.00000 -0.00002 -0.00002 -0.96258 D53 2.17412 -0.00000 0.00000 -0.00004 -0.00004 2.17408 D54 1.11830 -0.00000 0.00000 0.00001 0.00001 1.11831 D55 -0.98359 0.00000 0.00000 0.00001 0.00001 -0.98358 D56 -3.07230 0.00000 0.00000 0.00001 0.00001 -3.07228 D57 -1.07046 0.00000 0.00000 0.00001 0.00001 -1.07045 D58 3.11083 0.00000 0.00000 0.00001 0.00001 3.11084 D59 1.02213 0.00000 0.00000 0.00002 0.00002 1.02214 D60 -3.12345 -0.00000 0.00000 0.00001 0.00001 -3.12343 D61 1.05784 -0.00000 0.00000 0.00001 0.00001 1.05786 D62 -1.03086 -0.00000 0.00000 0.00001 0.00001 -1.03084 D63 1.93025 -0.00000 0.00000 -0.00008 -0.00008 1.93017 D64 -1.21957 -0.00000 0.00000 -0.00006 -0.00006 -1.21963 D65 -2.17296 -0.00000 0.00000 -0.00008 -0.00008 -2.17304 D66 0.96040 -0.00000 0.00000 -0.00007 -0.00007 0.96034 D67 -0.10466 -0.00000 0.00000 -0.00008 -0.00008 -0.10474 D68 3.02871 -0.00000 0.00000 -0.00007 -0.00007 3.02864 D69 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00296 D70 3.13222 0.00000 0.00000 -0.00001 -0.00001 3.13221 D71 -3.13982 -0.00000 0.00000 0.00001 0.00001 -3.13981 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00001 0.00001 -3.13424 D74 0.01503 -0.00000 0.00000 0.00001 0.00001 0.01505 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00001 -0.00001 3.13831 D78 -0.00162 0.00000 0.00000 -0.00001 -0.00001 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00001 0.00001 0.00351 D86 -3.12306 0.00000 0.00000 -0.00001 -0.00001 -3.12307 D87 3.13053 0.00000 0.00000 0.00001 0.00001 3.13054 D88 0.00396 0.00000 0.00000 -0.00001 -0.00001 0.00395 D89 -2.92871 0.00000 0.00000 -0.00020 -0.00020 -2.92891 D90 0.21459 -0.00000 0.00000 -0.00019 -0.00019 0.21440 D91 0.22797 -0.00000 0.00000 -0.00020 -0.00020 0.22777 D92 -2.91191 -0.00000 0.00000 -0.00020 -0.00020 -2.91211 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00001 -0.00001 -3.11824 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D111 3.12300 -0.00000 0.00000 0.00001 0.00001 3.12302 D112 -0.01181 -0.00000 0.00000 0.00001 0.00001 -0.01180 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00001 0.00001 3.13330 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001027 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-1.206122D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710259 2.595242 2 9 0 -3.549843 -0.978386 1.772277 3 9 0 -6.993169 -0.951988 -1.392110 4 8 0 -0.814875 0.230189 -1.271290 5 7 0 -2.110168 2.017334 0.699339 6 7 0 1.553270 -1.056707 0.251069 7 7 0 -1.842871 2.724469 -0.423054 8 7 0 -3.650021 3.570750 0.627865 9 7 0 8.624600 1.003861 -1.667081 10 6 0 -1.512290 -0.225071 -0.138740 11 6 0 -0.879958 -1.585496 0.283905 12 6 0 -1.358480 0.815090 0.998627 13 6 0 -2.998292 -0.432507 -0.467536 14 6 0 -0.816981 -2.562726 -0.894402 15 6 0 0.486874 -1.414874 0.895915 16 6 0 -3.943200 -0.794386 0.490810 17 6 0 -3.470588 -0.256682 -1.768120 18 6 0 2.655300 -0.987964 1.077158 19 6 0 -5.286946 -0.974821 0.214041 20 6 0 -4.810322 -0.427760 -2.099033 21 6 0 -3.193872 2.528097 1.301982 22 6 0 2.412472 -1.306072 2.384743 23 6 0 -5.696804 -0.783847 -1.096196 24 6 0 3.949657 -0.574735 0.501298 25 6 0 -2.793123 3.643558 -0.419414 26 6 0 5.148101 -0.722881 1.210133 27 6 0 3.984060 -0.019057 -0.783288 28 6 0 6.352224 -0.316609 0.658075 29 6 0 5.183107 0.388679 -1.346310 30 6 0 6.372966 0.242680 -0.624837 31 6 0 7.618249 0.663475 -1.201775 32 1 0 -1.533974 -2.002974 1.054600 33 1 0 -0.303082 1.077068 1.095311 34 1 0 -1.721799 0.427179 1.949209 35 1 0 -0.154799 -2.176344 -1.669850 36 1 0 -1.811678 -2.712730 -1.320819 37 1 0 -0.436230 -3.529508 -0.556840 38 1 0 -1.005247 1.178657 -1.369787 39 1 0 -2.756043 0.015146 -2.535226 40 1 0 -5.984589 -1.252223 0.993762 41 1 0 -5.164881 -0.288876 -3.112985 42 1 0 -3.601954 2.117617 2.214197 43 1 0 3.096817 -1.312711 3.220010 44 1 0 -2.862641 4.390594 -1.196726 45 1 0 5.149680 -1.170440 2.197867 46 1 0 3.056804 0.090225 -1.333131 47 1 0 7.276169 -0.435928 1.212294 48 1 0 5.202110 0.820712 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446256 0.000000 3 F 8.749421 4.676594 0.000000 4 O 4.603140 4.266615 6.291538 0.000000 5 N 5.070993 3.492592 6.085616 2.958894 0.000000 6 N 2.560266 5.325595 8.703597 3.095446 4.803275 7 N 5.961603 4.630806 6.401638 2.828023 1.353238 8 N 7.154651 4.691946 5.975960 4.775374 2.188460 9 N 9.349839 12.805294 15.742161 9.479393 11.039127 10 C 3.851495 2.893284 5.669160 1.405816 2.467431 11 C 2.835540 3.116427 6.370377 2.391565 3.829672 12 C 3.661346 2.935500 6.370863 2.406270 1.449137 13 C 5.012177 2.370433 4.133248 2.419193 2.855185 14 C 3.922299 4.133986 6.402147 2.818230 5.018894 15 C 1.745965 4.153747 7.835839 3.016217 4.308518 16 C 5.231386 1.353049 3.587832 3.733788 3.362924 17 C 6.247525 3.614076 3.610181 2.745305 3.620807 18 C 2.535069 6.243963 9.959494 4.363624 5.646614 19 C 6.538397 2.333589 2.343382 4.863916 4.390948 20 C 7.394975 4.108411 2.353587 4.132996 4.593496 21 C 5.937369 3.555745 5.814102 4.190672 1.341070 22 C 1.716224 6.002640 10.141798 5.112967 5.860025 23 C 7.493172 3.588234 1.340297 4.989205 4.892292 24 C 3.982662 7.617140 11.111829 5.146915 6.593901 25 C 7.096546 5.170928 6.301234 4.036118 2.088693 26 C 4.708257 8.719835 12.419122 6.528620 7.775099 27 C 4.968200 8.013171 11.033611 4.830118 6.594292 28 C 6.082089 9.986507 13.516895 7.442361 8.778444 29 C 6.286828 9.373306 12.249946 6.000544 7.747842 30 C 6.761089 10.281016 13.441335 7.216862 8.767349 31 C 8.192492 11.673345 14.701683 8.444533 10.004463 32 H 2.777004 2.372460 6.074024 3.303617 4.076896 33 H 3.338349 3.901875 7.420350 2.565138 2.075200 34 H 3.336869 2.312717 6.391702 3.351556 2.059514 35 H 4.386478 4.980930 6.952660 2.527044 5.198410 36 H 4.789885 3.949228 5.472946 3.107546 5.152052 37 H 3.830291 4.650548 7.094698 3.845664 5.928534 38 H 5.213044 4.582616 6.355734 0.972386 2.491087 39 H 6.453388 4.491303 4.493918 2.326351 3.858538 40 H 6.945151 2.570809 2.607635 5.835576 5.078171 41 H 8.347635 5.191296 2.596875 4.752244 5.402193 42 H 5.814275 3.127818 5.824797 4.845495 2.128445 43 H 2.453388 6.810711 11.099981 6.152532 6.675004 44 H 8.044094 6.173587 6.755932 4.637659 3.129479 45 H 4.442681 8.712044 12.664297 7.040790 8.069256 46 H 4.894794 7.377891 10.104041 3.874701 5.877269 47 H 6.784161 10.854048 14.514242 8.489810 9.715191 48 H 7.107589 9.836036 12.359877 6.139693 8.008831 6 7 8 9 10 6 N 0.000000 7 N 5.126939 0.000000 8 N 6.973490 2.255308 0.000000 9 N 7.611107 10.680638 12.748412 0.000000 10 C 3.200192 2.981594 4.423328 10.324856 0.000000 11 C 2.490240 4.472448 5.863313 10.042298 1.558599 12 C 3.541292 2.429308 3.603094 10.334579 1.548933 13 C 4.650025 3.362064 4.201277 11.772581 1.536013 14 C 3.032867 5.406389 6.925528 10.122304 2.553255 15 C 1.296653 4.929661 6.483996 8.868022 2.546135 16 C 5.507946 4.198675 4.377117 12.877880 2.574835 17 C 5.473236 3.653208 4.519090 12.161116 2.547706 18 C 1.378992 6.022153 7.793639 6.865185 4.407859 19 C 6.840806 5.094339 4.849020 14.176915 3.864532 20 C 6.812771 4.642330 4.976983 13.517887 3.841985 21 C 6.040744 2.199889 1.322736 12.280672 3.533175 22 C 2.313650 6.498994 7.976455 7.768115 4.789602 23 C 7.379238 5.254922 5.111187 14.443837 4.328870 24 C 2.457150 6.729974 8.657723 5.389706 5.510425 25 C 6.436860 1.322013 1.355126 11.785121 4.084801 26 C 3.735513 7.963994 9.807204 4.831774 6.813816 27 C 2.838195 6.450567 8.553201 4.833432 5.537847 28 C 4.872716 8.807756 10.731140 3.509086 7.905307 29 C 4.220957 7.461412 9.594117 3.510729 6.831051 30 C 5.068046 8.584868 10.635110 2.595289 7.914060 31 C 6.469448 9.714262 11.780227 1.159790 9.235059 32 H 3.327485 4.962619 5.977136 10.938246 2.141371 33 H 2.951572 2.718513 4.199876 9.345569 2.163477 34 H 3.976390 3.304517 3.917401 10.975340 2.197466 35 H 2.803750 5.331234 7.108106 9.337642 2.827463 36 H 4.066462 5.510906 6.830739 11.083720 2.770449 37 H 3.274991 6.411612 7.883251 10.192287 3.500289 38 H 3.764310 1.996861 4.087488 9.636020 1.934689 39 H 5.242373 3.554656 4.842175 11.456450 2.710676 40 H 7.576881 5.913990 5.370769 15.019933 4.726421 41 H 7.552480 5.229888 5.584396 13.925214 4.710798 42 H 6.364475 3.227652 2.151826 12.876079 3.923161 43 H 3.355993 7.346512 8.722799 7.733470 5.805862 44 H 7.160270 2.101065 2.149708 11.985320 4.924139 45 H 4.091103 8.422310 10.118227 5.633869 7.122872 46 H 2.466933 5.636869 7.806476 5.652133 4.733139 47 H 5.836171 9.788736 11.652323 3.490281 8.894198 48 H 4.853296 7.545349 9.733117 3.492900 7.143121 11 12 13 14 15 11 C 0.000000 12 C 2.550024 0.000000 13 C 2.526140 2.528856 0.000000 14 C 1.532107 3.909785 3.078662 0.000000 15 C 1.507282 2.896312 3.869164 2.494562 0.000000 16 C 3.170507 3.086919 1.393641 3.849556 4.491623 17 C 3.562010 3.642057 1.394810 3.622548 4.909175 18 C 3.672103 4.400863 5.887080 4.292279 2.217469 19 C 4.449646 4.387733 2.448794 4.871414 5.830575 20 C 4.739885 4.801603 2.438290 4.685722 6.164771 21 C 4.828284 2.528850 3.454652 6.032428 5.409233 22 C 3.915570 4.543206 6.178590 4.770884 2.436467 23 C 5.074380 5.076016 2.792960 5.197866 6.527219 24 C 4.939037 5.509562 7.016613 5.349853 3.585027 25 C 5.612296 3.474086 4.081509 6.530598 6.170593 26 C 6.159505 6.689222 8.322416 6.587587 4.722777 27 C 5.220279 5.693308 7.001705 5.434390 4.122904 28 C 7.352179 7.800748 9.418735 7.671553 5.972025 29 C 6.581469 6.962249 8.269333 6.701945 5.507720 30 C 7.534783 7.920766 9.396866 7.722584 6.301289 31 C 8.915417 9.243723 10.698188 9.036369 7.718572 32 H 1.093615 2.824077 2.632013 2.150816 2.110656 33 H 2.842607 1.091717 3.462003 4.179850 2.621748 34 H 2.744593 1.089074 2.865162 4.224257 3.062814 35 H 2.166130 4.185486 3.545698 1.090457 2.752223 36 H 2.171151 4.246260 2.708423 1.092591 3.446982 37 H 2.164008 4.705906 4.020392 1.092515 2.726590 38 H 3.223498 2.422053 2.717009 3.776160 3.753164 39 H 3.745564 3.883452 2.129417 3.619073 4.932971 40 H 5.164515 5.067020 3.424222 5.655683 6.474246 41 H 5.619666 5.710760 3.422446 5.384861 7.020077 42 H 4.984811 2.864850 3.749565 6.270971 5.561914 43 H 4.950744 5.414033 7.177960 5.814528 3.496234 44 H 6.468149 4.457163 4.879798 7.254294 7.021529 45 H 6.339721 6.909172 8.604555 6.863063 4.847327 46 H 4.573942 5.045518 6.138949 4.715596 3.720015 47 H 8.288898 8.727420 10.410878 8.629051 6.866800 48 H 7.047582 7.361421 8.504399 7.054647 6.140446 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627328 6.793885 0.000000 19 C 1.383767 2.782776 7.989018 0.000000 20 C 2.755650 1.390561 8.132498 2.424203 0.000000 21 C 3.501198 4.154166 6.828326 4.223152 4.787161 22 C 6.651568 7.277216 1.367456 8.006417 8.546604 23 C 2.365128 2.384413 8.632657 1.386066 1.385038 24 C 7.895920 7.766045 1.475714 9.249726 9.138959 25 C 4.674027 4.182085 7.305890 5.286761 4.844156 26 C 9.119994 9.130670 2.510381 10.485508 10.497994 27 C 8.066344 7.523173 2.483072 9.373351 8.901650 28 C 10.307861 10.118184 3.780687 11.666220 11.498541 29 C 9.384249 8.687972 3.762732 10.673136 10.054939 30 C 10.428013 9.922298 4.269931 11.753279 11.299941 31 C 11.775284 11.141353 5.705406 13.085588 12.508607 32 H 2.753709 3.842884 4.310541 3.981010 4.812604 33 H 4.137417 4.473390 3.607867 5.461299 5.725693 34 H 2.924683 4.164668 4.682104 4.205554 5.163154 35 H 4.574958 3.832651 4.105478 5.597467 4.991557 36 H 3.391965 2.997371 5.355278 4.177752 3.849490 37 H 4.569169 4.624492 4.322840 5.536257 5.579596 38 H 3.998286 2.880412 4.907279 5.047666 4.194160 39 H 3.349863 1.083013 6.583173 3.865744 2.146275 40 H 2.151707 3.865138 8.644331 1.082415 3.409402 41 H 3.838670 2.163406 8.899508 3.399194 1.083096 42 H 3.400922 4.638254 7.077480 4.050061 5.151995 43 H 7.568291 8.314292 2.211835 8.912772 9.570695 44 H 5.558723 4.721574 8.034121 6.054354 5.274861 45 H 9.259369 9.532734 2.740661 10.625300 10.872744 46 H 7.287616 6.551062 2.670803 8.552557 7.921275 47 H 11.248256 11.153823 4.655689 12.614229 12.531888 48 H 9.708812 8.758081 4.630043 10.943923 10.092856 21 22 23 24 25 21 C 0.000000 22 C 6.877813 0.000000 23 C 4.794258 8.840250 0.000000 24 C 7.829346 2.538731 9.780078 0.000000 25 C 2.089989 7.711054 5.337725 8.006672 0.000000 26 C 8.953536 3.033725 11.087599 1.400237 9.207837 27 C 7.896774 3.763339 9.716066 1.400044 7.712157 28 C 9.981729 4.413849 12.185026 2.421474 10.024035 29 C 9.042363 4.946651 10.945768 2.421409 8.664504 30 C 10.022981 5.209771 12.122512 2.794418 9.778822 31 C 11.253780 6.621355 13.393899 4.229916 10.857701 32 H 4.831880 4.222485 4.841627 5.693524 5.970049 33 H 3.241121 3.836173 6.112115 4.600771 3.883500 34 H 2.645706 4.504003 5.151868 5.938493 4.135602 35 H 6.340309 4.877292 5.742991 4.911781 6.511191 36 H 6.021280 5.792522 4.343415 6.409689 6.494471 37 H 6.910455 4.659579 5.958457 5.393175 7.551603 38 H 3.708021 5.652537 5.092837 5.579105 3.189898 39 H 4.607687 7.257083 3.370056 7.384771 4.200405 40 H 4.708920 8.511660 2.161047 9.969491 6.012586 41 H 5.595726 9.416792 2.143682 9.809157 5.323964 42 H 1.080353 6.922720 4.874997 8.198147 3.149382 43 H 7.615996 1.079835 9.810052 2.943355 8.514775 44 H 3.134031 8.550189 5.900630 8.599139 1.080329 45 H 9.170422 2.746931 11.342245 2.161774 9.649500 46 H 7.208189 4.023356 8.800330 2.145807 6.905266 47 H 10.881876 5.078123 13.181358 3.404477 10.986142 48 H 9.309923 5.884924 11.086434 3.404585 8.693816 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385545 2.788237 0.000000 29 C 2.787865 1.385986 2.425247 0.000000 30 C 2.408260 2.408419 1.399678 1.399143 0.000000 31 C 3.720338 3.721332 2.454064 2.454856 1.435499 32 H 6.805362 6.145116 8.074229 7.523533 8.389467 33 H 5.741811 4.807307 6.813707 6.044308 6.944402 34 H 7.004599 6.342121 8.210365 7.651121 8.496174 35 H 6.207061 4.750793 7.156759 5.931043 7.039563 36 H 7.668360 6.413688 8.735371 7.651562 8.729675 37 H 6.494929 5.649204 7.608011 6.895825 7.784547 38 H 6.937977 5.164463 7.776916 6.238617 7.474558 39 H 8.777692 6.964153 9.657523 8.036364 9.329531 40 H 11.147368 10.200616 12.376793 11.527616 12.552440 41 H 11.190858 9.444755 12.118802 10.519557 11.815047 42 H 9.254191 8.431957 10.364972 9.635546 10.539191 43 H 2.931770 4.299667 4.260681 5.300812 5.285380 44 H 9.803703 8.154340 10.512458 8.987311 10.140448 45 H 1.084403 3.401712 2.132158 3.872100 3.385409 46 H 3.391586 1.083546 3.871718 2.147187 3.394385 47 H 2.147328 3.872223 1.084007 3.406954 2.156696 48 H 3.871941 2.147900 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.258035 3.317138 0.000000 34 H 9.860073 2.596391 1.778836 0.000000 35 H 8.288784 3.058563 4.272328 4.725612 0.000000 36 H 10.016809 2.494692 4.740897 4.534334 1.776170 37 H 9.103388 2.476306 4.895699 4.856783 1.774556 38 H 8.640505 4.034846 2.565164 3.477629 3.474095 39 H 10.479711 4.295708 4.508380 4.620561 3.509697 40 H 13.911416 4.513901 6.141289 4.680240 6.475745 41 H 12.960251 5.787087 6.573633 6.163875 5.544916 42 H 11.818476 4.753996 3.635548 2.542200 6.738457 43 H 6.625772 5.158458 4.667408 5.278372 5.935453 44 H 11.123871 6.907353 4.773283 5.187204 7.119054 45 H 4.584174 6.831647 5.999961 7.059139 6.641429 46 H 4.599201 5.581933 4.261458 5.807094 3.945264 47 H 2.674591 8.949811 7.729675 9.069257 8.158130 48 H 2.675618 8.054446 6.494383 8.154520 6.174826 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811599 0.000000 39 H 3.131759 4.675481 2.403600 0.000000 40 H 4.990345 6.194730 6.024068 4.948079 0.000000 41 H 4.508979 6.276601 4.742884 2.495744 4.297130 42 H 6.247694 7.042051 4.524321 5.262411 4.303746 43 H 6.831728 5.626829 6.640789 8.315161 9.350495 44 H 7.181722 8.308125 3.714351 4.576842 6.810740 45 H 7.951120 6.660030 7.491965 9.290222 11.199486 46 H 5.617724 5.089831 4.205506 5.936317 9.432040 47 H 9.705125 8.495950 8.823597 10.718798 13.287655 48 H 7.919469 7.341417 6.292973 8.001193 11.855630 41 42 43 44 45 41 H 0.000000 42 H 6.050852 0.000000 43 H 10.459957 7.592914 0.000000 44 H 5.556060 4.165022 9.356836 0.000000 45 H 11.634967 9.348940 2.297665 10.326938 0.000000 46 H 8.420671 7.812357 4.764548 7.317897 4.293874 47 H 13.172296 11.218643 4.718755 11.484518 2.456179 48 H 10.454787 9.996896 6.316802 8.893384 4.956144 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480031 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833332 0.0628116 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7605255174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7183814996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000007 -0.000003 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 0.000000737 -0.000002900 -0.000001354 2 9 0.000000109 -0.000002109 -0.000000086 3 9 0.000000651 0.000001512 0.000000288 4 8 -0.000000841 0.000001112 0.000001161 5 7 0.000000653 -0.000001936 0.000001790 6 7 0.000000272 -0.000001163 -0.000001609 7 7 -0.000001718 0.000000538 0.000004315 8 7 -0.000000299 -0.000000877 0.000003932 9 7 0.000000012 0.000001544 -0.000000152 10 6 0.000000112 0.000000309 -0.000000621 11 6 -0.000000239 -0.000000478 -0.000001648 12 6 0.000000545 -0.000000660 0.000001859 13 6 0.000000329 0.000001114 0.000000329 14 6 0.000000134 0.000000839 -0.000002048 15 6 -0.000000181 -0.000000343 -0.000001895 16 6 -0.000000305 -0.000000019 -0.000001088 17 6 0.000000025 0.000001621 0.000000913 18 6 0.000000133 -0.000000543 -0.000000968 19 6 0.000000849 -0.000000267 0.000000441 20 6 0.000000220 0.000002158 0.000000444 21 6 0.000000519 -0.000000975 0.000003694 22 6 0.000000091 -0.000002627 -0.000001683 23 6 -0.000001616 0.000000904 -0.000000260 24 6 0.000000090 -0.000000417 -0.000001040 25 6 0.000000853 0.000001571 0.000003010 26 6 -0.000000340 -0.000001432 -0.000001392 27 6 -0.000000137 0.000000425 0.000000141 28 6 0.000000469 -0.000000611 -0.000001347 29 6 -0.000000265 0.000001483 -0.000000475 30 6 -0.000000114 0.000000368 -0.000000243 31 6 -0.000000027 0.000001403 -0.000000448 32 1 -0.000000131 -0.000000917 -0.000001703 33 1 0.000000169 -0.000001341 0.000001320 34 1 0.000000435 -0.000002135 0.000000484 35 1 -0.000000185 0.000001855 -0.000002181 36 1 -0.000000015 0.000001198 -0.000002441 37 1 0.000000020 0.000000467 -0.000003421 38 1 -0.000000663 0.000001163 0.000001215 39 1 -0.000000304 0.000002619 0.000000383 40 1 -0.000000055 -0.000000930 -0.000000569 41 1 -0.000000470 0.000003158 0.000000505 42 1 0.000000549 -0.000002797 0.000002614 43 1 0.000000326 -0.000003339 -0.000001746 44 1 -0.000000108 0.000001431 0.000004881 45 1 0.000000233 -0.000002361 -0.000001929 46 1 -0.000000502 0.000001354 -0.000000125 47 1 0.000000165 -0.000001307 -0.000001613 48 1 -0.000000182 0.000002340 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001398 RMS 0.000000304 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 21 22 23 24 26 29 30 31 34 36 38 39 41 42 45 46 48 50 51 52 53 55 56 57 58 59 61 64 65 DE= 2.12D-10 DEPred=-1.21D-10 R=-1.76D+00 Trust test=-1.76D+00 RLast= 4.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00263 0.00342 0.00459 0.00537 Eigenvalues --- 0.00710 0.00978 0.01124 0.01512 0.01625 Eigenvalues --- 0.01638 0.01859 0.02025 0.02036 0.02099 Eigenvalues --- 0.02140 0.02153 0.02176 0.02194 0.02206 Eigenvalues --- 0.02208 0.02213 0.02221 0.02240 0.02263 Eigenvalues --- 0.02278 0.02285 0.02307 0.02338 0.02479 Eigenvalues --- 0.02552 0.02751 0.03024 0.03839 0.03928 Eigenvalues --- 0.04945 0.05178 0.05378 0.05568 0.05624 Eigenvalues --- 0.05699 0.05915 0.06469 0.06745 0.07135 Eigenvalues --- 0.07935 0.08247 0.08383 0.09433 0.12238 Eigenvalues --- 0.14029 0.14675 0.15046 0.15900 0.15929 Eigenvalues --- 0.15996 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16055 0.16128 0.16181 0.16387 0.16942 Eigenvalues --- 0.17680 0.19087 0.21652 0.21755 0.22350 Eigenvalues --- 0.22712 0.22808 0.23117 0.23691 0.24113 Eigenvalues --- 0.24229 0.24348 0.24644 0.24879 0.24948 Eigenvalues --- 0.25162 0.25834 0.26176 0.26663 0.27219 Eigenvalues --- 0.27882 0.29376 0.29573 0.31471 0.32227 Eigenvalues --- 0.32512 0.32973 0.34056 0.34393 0.34532 Eigenvalues --- 0.34611 0.34688 0.34841 0.34879 0.35129 Eigenvalues --- 0.35483 0.35521 0.35575 0.35620 0.35667 Eigenvalues --- 0.35736 0.35778 0.35996 0.36070 0.36629 Eigenvalues --- 0.37226 0.40571 0.41187 0.42607 0.42787 Eigenvalues --- 0.42914 0.43882 0.44628 0.45752 0.46557 Eigenvalues --- 0.46667 0.47010 0.47406 0.47726 0.47849 Eigenvalues --- 0.48048 0.49456 0.49943 0.51309 0.52403 Eigenvalues --- 0.52801 0.54581 0.55076 0.57009 0.61048 Eigenvalues --- 0.63660 0.65962 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.54822220D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15766 0.84234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012279 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92968 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92190 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92538 -0.00000 -0.00001 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 0.00000 -0.00000 1.94830 A26 1.90782 -0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14576 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92396 -0.00000 -0.00000 0.00000 -0.00000 1.92396 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 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3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02507 -0.00000 0.00001 0.00000 0.00001 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11824 0.00000 0.00001 0.00000 0.00001 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12302 -0.00000 -0.00001 -0.00000 -0.00001 3.12300 D112 -0.01180 -0.00000 -0.00000 -0.00000 -0.00001 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13330 -0.00000 -0.00001 -0.00000 -0.00001 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000788 0.000006 NO RMS Displacement 0.000123 0.000004 NO Predicted change in Energy=-2.450725D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710259 2.595270 2 9 0 -3.549852 -0.978319 1.772299 3 9 0 -6.993163 -0.952024 -1.392104 4 8 0 -0.814874 0.230147 -1.271303 5 7 0 -2.110146 2.017346 0.699288 6 7 0 1.553260 -1.056710 0.251089 7 7 0 -1.842835 2.724467 -0.423110 8 7 0 -3.649987 3.570773 0.627783 9 7 0 8.624568 1.003913 -1.667076 10 6 0 -1.512287 -0.225081 -0.138741 11 6 0 -0.879966 -1.585502 0.283937 12 6 0 -1.358464 0.815104 0.998602 13 6 0 -2.998289 -0.432516 -0.467530 14 6 0 -0.816988 -2.562762 -0.894344 15 6 0 0.486868 -1.414874 0.895943 16 6 0 -3.943203 -0.794358 0.490824 17 6 0 -3.470579 -0.256738 -1.768122 18 6 0 2.655293 -0.987965 1.077174 19 6 0 -5.286948 -0.974800 0.214057 20 6 0 -4.810312 -0.427826 -2.099035 21 6 0 -3.193850 2.528125 1.301916 22 6 0 2.412474 -1.306074 2.384759 23 6 0 -5.696801 -0.783874 -1.096190 24 6 0 3.949645 -0.574727 0.501311 25 6 0 -2.793079 3.643565 -0.419489 26 6 0 5.148120 -0.723082 1.210048 27 6 0 3.984007 -0.018829 -0.783181 28 6 0 6.352238 -0.316795 0.657988 29 6 0 5.183048 0.388924 -1.346204 30 6 0 6.372940 0.242716 -0.624828 31 6 0 7.618219 0.663522 -1.201769 32 1 0 -1.533987 -2.002954 1.054641 33 1 0 -0.303064 1.077076 1.095276 34 1 0 -1.721783 0.427217 1.949193 35 1 0 -0.154814 -2.176393 -1.669806 36 1 0 -1.811685 -2.712788 -1.320752 37 1 0 -0.436223 -3.529531 -0.556759 38 1 0 -1.005252 1.178611 -1.369830 39 1 0 -2.756030 0.015059 -2.535235 40 1 0 -5.984596 -1.252172 0.993784 41 1 0 -5.164864 -0.288981 -3.112994 42 1 0 -3.601942 2.117651 2.214130 43 1 0 3.096826 -1.312699 3.220021 44 1 0 -2.862583 4.390594 -1.196809 45 1 0 5.149723 -1.170825 2.197699 46 1 0 3.056724 0.090609 -1.332948 47 1 0 7.276209 -0.436278 1.212127 48 1 0 5.202022 0.821129 -2.340227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749425 4.676593 0.000000 4 O 4.603157 4.266616 6.291531 0.000000 5 N 5.071021 3.492580 6.085633 2.958891 0.000000 6 N 2.560268 5.325597 8.703584 3.095438 4.803254 7 N 5.961629 4.630804 6.401672 2.828032 1.353237 8 N 7.154679 4.691927 5.975990 4.775372 2.188460 9 N 9.349834 12.805274 15.742135 9.479368 11.039058 10 C 3.851512 2.893287 5.669159 1.405815 2.467429 11 C 2.835542 3.116438 6.370368 2.391567 3.829670 12 C 3.661372 2.935499 6.370874 2.406270 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855185 14 C 3.922284 4.134004 6.402139 2.818234 5.018895 15 C 1.745967 4.153756 7.835831 3.016220 4.308513 16 C 5.231402 1.353050 3.587831 3.733784 3.362921 17 C 6.247529 3.614075 3.610181 2.745297 3.620821 18 C 2.535068 6.243967 9.959484 4.363623 5.646601 19 C 6.538409 2.333588 2.343382 4.863912 4.390952 20 C 7.394977 4.108410 2.353587 4.132988 4.593515 21 C 5.937396 3.555720 5.814117 4.190666 1.341071 22 C 1.716224 6.002655 10.141797 5.112978 5.860036 23 C 7.493179 3.588234 1.340296 4.989200 4.892307 24 C 3.982660 7.617135 11.111814 5.146904 6.593868 25 C 7.096574 5.170923 6.301279 4.036124 2.088695 26 C 4.708262 8.719862 12.419112 6.528633 7.775168 27 C 4.968187 8.013123 11.033580 4.830063 6.594120 28 C 6.082093 9.986525 13.516882 7.442365 8.778488 29 C 6.286816 9.373257 12.249912 6.000490 7.747675 30 C 6.761083 10.280999 13.441310 7.216838 8.767288 31 C 8.192487 11.673326 14.701656 8.444508 10.004396 32 H 2.777008 2.372472 6.074011 3.303616 4.076891 33 H 3.338380 3.901877 7.420359 2.565139 2.075201 34 H 3.336892 2.312717 6.391715 3.351555 2.059515 35 H 4.386471 4.980939 6.952641 2.527038 5.198401 36 H 4.789870 3.949250 5.472942 3.107562 5.152068 37 H 3.830257 4.650578 7.094702 3.845664 5.928534 38 H 5.213075 4.582610 6.355720 0.972386 2.491087 39 H 6.453390 4.491303 4.493917 2.326343 3.858556 40 H 6.945166 2.570809 2.607635 5.835573 5.078172 41 H 8.347634 5.191295 2.596876 4.752235 5.402216 42 H 5.814297 3.127772 5.824792 4.845479 2.128442 43 H 2.453391 6.810730 11.099985 6.152542 6.675017 44 H 8.044121 6.173586 6.755990 4.637670 3.129481 45 H 4.442691 8.712097 12.664290 7.040818 8.069409 46 H 4.894772 7.377806 10.104000 3.874603 5.876976 47 H 6.784171 10.854087 14.514234 8.489828 9.715294 48 H 7.107575 9.835964 12.359836 6.139617 8.008582 6 7 8 9 10 6 N 0.000000 7 N 5.126920 0.000000 8 N 6.973470 2.255307 0.000000 9 N 7.611105 10.680556 12.748327 0.000000 10 C 3.200180 2.981603 4.423328 10.324828 0.000000 11 C 2.490238 4.472456 5.863311 10.042295 1.558599 12 C 3.541272 2.429309 3.603095 10.334526 1.548934 13 C 4.650014 3.362080 4.201278 11.772555 1.536012 14 C 3.032867 5.406404 6.925533 10.122315 2.553258 15 C 1.296654 4.929661 6.483992 8.868019 2.546134 16 C 5.507940 4.198684 4.377111 12.877856 2.574836 17 C 5.473219 3.653244 4.519114 12.161087 2.547703 18 C 1.378992 6.022139 7.793626 6.865182 4.407853 19 C 6.840799 5.094357 4.849025 14.176891 3.864532 20 C 6.812755 4.642370 4.977016 13.517857 3.841982 21 C 6.040723 2.199888 1.322737 12.280600 3.533170 22 C 2.313651 6.499003 7.976468 7.768109 4.789609 23 C 7.379226 5.254954 5.111211 14.443812 4.328870 24 C 2.457148 6.729937 8.657688 5.389704 5.510410 25 C 6.436841 1.322013 1.355127 11.785028 4.084809 26 C 3.735495 7.964059 9.807288 4.831774 6.813828 27 C 2.838211 6.450380 8.553007 4.833433 5.537788 28 C 4.872702 8.807796 10.731197 3.509085 7.905311 29 C 4.220967 7.461226 9.593919 3.510731 6.830994 30 C 5.068042 8.584796 10.635039 2.595290 7.914033 31 C 6.469445 9.714183 11.780146 1.159791 9.235031 32 H 3.327487 4.962624 5.977131 10.938246 2.141369 33 H 2.951548 2.718508 4.199877 9.345510 2.163477 34 H 3.976368 3.304517 3.917402 10.975289 2.197465 35 H 2.803755 5.331238 7.108099 9.337660 2.827457 36 H 4.066464 5.510941 6.830760 11.083735 2.770465 37 H 3.274982 6.411623 7.883257 10.192294 3.500292 38 H 3.764309 1.996871 4.087484 9.635990 1.934688 39 H 5.242354 3.554699 4.842204 11.456420 2.710673 40 H 7.576877 5.914002 5.370768 15.019912 4.726423 41 H 7.552460 5.229935 5.584440 13.925182 4.710795 42 H 6.364449 3.227649 2.151829 12.876014 3.923143 43 H 3.355993 7.346521 8.722814 7.733456 5.805870 44 H 7.160252 2.101066 2.149709 11.985216 4.924151 45 H 4.091071 8.422458 10.118413 5.633872 7.122904 46 H 2.466966 5.636550 7.806150 5.652137 4.733039 47 H 5.836153 9.788834 11.652454 3.490277 8.894218 48 H 4.853315 7.545068 9.732816 3.492902 7.143042 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532106 3.909785 3.078668 0.000000 15 C 1.507282 2.896306 3.869161 2.494557 0.000000 16 C 3.170510 3.086921 1.393641 3.849567 4.491624 17 C 3.561999 3.642064 1.394810 3.622538 4.909165 18 C 3.672102 4.400850 5.887073 4.292272 2.217468 19 C 4.449644 4.387739 2.448794 4.871419 5.830573 20 C 4.739873 4.801612 2.438290 4.685709 6.164760 21 C 4.828277 2.528849 3.454645 6.032425 5.409226 22 C 3.915571 4.543216 6.178593 4.770871 2.436467 23 C 5.074373 5.076027 2.792961 5.197861 6.527213 24 C 4.939034 5.509533 7.016599 5.349852 3.585025 25 C 5.612303 3.474088 4.081526 6.530613 6.170592 26 C 6.159486 6.689272 8.322420 6.587518 4.722765 27 C 5.220291 5.693171 7.001659 5.434473 4.122909 28 C 7.352163 7.800778 9.418733 7.671499 5.972015 29 C 6.581478 6.962121 8.269287 6.702018 5.507723 30 C 7.534777 7.920717 9.396840 7.722590 6.301285 31 C 8.915413 9.243671 10.698161 9.036378 7.718568 32 H 1.093615 2.824075 2.632007 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179848 2.621744 34 H 2.744589 1.089074 2.865163 4.224255 3.062804 35 H 2.166128 4.185479 3.545692 1.090457 2.752224 36 H 2.171152 4.246273 2.708442 1.092591 3.446979 37 H 2.164007 4.705904 4.020404 1.092515 2.726576 38 H 3.223502 2.422058 2.716997 3.776162 3.753174 39 H 3.745551 3.883460 2.129418 3.619057 4.932959 40 H 5.164517 5.067025 3.424222 5.655692 6.474248 41 H 5.619650 5.710771 3.422446 5.384842 7.020063 42 H 4.984791 2.864844 3.749539 6.270953 5.561898 43 H 4.950746 5.414043 7.177965 5.814516 3.496235 44 H 6.468161 4.457166 4.879821 7.254316 7.021530 45 H 6.339684 6.909288 8.604571 6.862933 4.847303 46 H 4.573969 5.045286 6.138876 4.715760 3.720027 47 H 8.288874 8.727493 10.410887 8.628962 6.866788 48 H 7.047602 7.361236 8.504336 7.054769 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627325 6.793873 0.000000 19 C 1.383767 2.782776 7.989014 0.000000 20 C 2.755648 1.390561 8.132486 2.424203 0.000000 21 C 3.501184 4.154175 6.828314 4.223148 4.787177 22 C 6.651577 7.277214 1.367455 8.006422 8.546600 23 C 2.365128 2.384413 8.632650 1.386066 1.385039 24 C 7.895910 7.766026 1.475713 9.249715 9.138940 25 C 4.674036 4.182127 7.305876 5.286782 4.844206 26 C 9.120006 9.130659 2.510379 10.485514 10.497979 27 C 8.066300 7.523135 2.483068 9.373312 8.901617 28 C 10.307866 10.118169 3.780686 11.666220 11.498522 29 C 9.384204 8.687931 3.762729 10.673096 10.054903 30 C 10.427991 9.922270 4.269927 11.753257 11.299913 31 C 11.775261 11.141323 5.705403 13.085565 12.508578 32 H 2.753709 3.842870 4.310543 3.981005 4.812588 33 H 4.137419 4.473395 3.607853 5.461304 5.725700 34 H 2.924687 4.164675 4.682089 4.205562 5.163164 35 H 4.574958 3.832629 4.105479 5.597461 4.991532 36 H 3.391983 2.997374 5.355273 4.177762 3.849486 37 H 4.569191 4.624488 4.322819 5.536275 5.579592 38 H 3.998275 2.880400 4.907287 5.047653 4.194147 39 H 3.349862 1.083013 6.583159 3.865744 2.146274 40 H 2.151708 3.865138 8.644330 1.082415 3.409402 41 H 3.838668 2.163406 8.899492 3.399194 1.083096 42 H 3.400888 4.638244 7.077466 4.050036 5.151991 43 H 7.568303 8.314291 2.211832 8.912781 9.570695 44 H 5.558739 4.721627 8.034106 6.054382 5.274925 45 H 9.259398 9.532728 2.740656 10.625317 10.872731 46 H 7.287544 6.551009 2.670797 8.552496 7.921232 47 H 11.248276 11.153815 4.655688 12.614241 12.531874 48 H 9.708748 8.758032 4.630041 10.943867 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794269 8.840251 0.000000 24 C 7.829315 2.538728 9.780064 0.000000 25 C 2.089990 7.711064 5.337766 8.006633 0.000000 26 C 8.953616 3.033741 11.087593 1.400236 9.207911 27 C 7.896596 3.763318 9.716033 1.400044 7.711957 28 C 9.981783 4.413859 12.185017 2.421473 10.024082 29 C 9.042186 4.946634 10.945733 2.421408 8.664299 30 C 10.022918 5.209765 12.122488 2.794416 9.778743 31 C 11.253711 6.621350 13.393874 4.229915 10.857612 32 H 4.831869 4.222489 4.841616 5.693524 5.970054 33 H 3.241124 3.836185 6.112124 4.600737 3.883497 34 H 2.645706 4.504009 5.151880 5.938463 4.135605 35 H 6.340297 4.877286 5.742975 4.911788 6.511194 36 H 6.021290 5.792510 4.343416 6.409690 6.494508 37 H 6.910454 4.659546 5.958464 5.393164 7.551617 38 H 3.708015 5.652562 5.092825 5.579100 3.189901 39 H 4.607702 7.257078 3.370056 7.384750 4.200453 40 H 4.708912 8.511669 2.161046 9.969483 6.012600 41 H 5.595750 9.416785 2.143683 9.809135 5.324026 42 H 1.080353 6.922732 4.874987 8.198116 3.149385 43 H 7.616013 1.079835 9.810057 2.943347 8.514785 44 H 3.134032 8.550198 5.900681 8.599097 1.080329 45 H 9.170598 2.746965 11.342245 2.161771 9.649669 46 H 7.207889 4.023323 8.800283 2.145806 6.904933 47 H 10.881998 5.078142 13.181356 3.404477 10.986257 48 H 9.309657 5.884901 11.086388 3.404585 8.693504 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741876 4.807139 6.813746 6.044154 6.944346 34 H 7.004647 6.341992 8.210394 7.651000 8.496126 35 H 6.206994 4.750897 7.156706 5.931133 7.039576 36 H 7.668295 6.413769 8.735320 7.651637 8.729684 37 H 6.494817 5.649313 7.607922 6.895921 7.784548 38 H 6.938024 5.164370 7.776949 6.238526 7.474532 39 H 8.777675 6.964118 9.657502 8.036326 9.329501 40 H 11.147379 10.200577 12.376799 11.527576 12.552421 41 H 11.190834 9.444726 12.118775 10.519524 11.815016 42 H 9.254271 8.431788 10.365028 9.635379 10.539133 43 H 2.931799 4.299630 4.260698 5.300779 5.285366 44 H 9.803775 8.154133 10.512502 8.987094 10.140362 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257976 3.317138 0.000000 34 H 9.860023 2.596386 1.778835 0.000000 35 H 8.288801 3.058564 4.272320 4.725604 0.000000 36 H 10.016822 2.494689 4.740907 4.534342 1.776170 37 H 9.103394 2.476314 4.895690 4.856780 1.774556 38 H 8.640475 4.034845 2.565176 3.477633 3.474088 39 H 10.479680 4.295693 4.508385 4.620567 3.509667 40 H 13.911395 4.513900 6.141295 4.680248 6.475744 41 H 12.960219 5.787068 6.573641 6.163886 5.544883 42 H 11.818413 4.753970 3.635551 2.542196 6.738432 43 H 6.625758 5.158464 4.667421 5.278381 5.935448 44 H 11.123772 6.907362 4.773279 5.187207 7.119064 45 H 4.584177 6.831618 6.000107 7.059256 6.641300 46 H 4.599204 5.581955 4.261170 5.806883 3.945472 47 H 2.674589 8.949795 7.729766 9.069330 8.158041 48 H 2.675619 8.054464 6.494164 8.154347 6.174973 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974384 4.811599 0.000000 39 H 3.131758 4.675468 2.403591 0.000000 40 H 4.990357 6.194755 6.024056 4.948079 0.000000 41 H 4.508968 6.276588 4.742871 2.495742 4.297129 42 H 6.247684 7.042036 4.524309 5.262407 4.303718 43 H 6.831717 5.626798 6.640813 8.315158 9.350509 44 H 7.181768 8.308145 3.714358 4.576903 6.810761 45 H 7.950996 6.659829 7.492051 9.290206 11.199513 46 H 5.617881 5.090046 4.205325 5.936271 9.431978 47 H 9.705039 8.495810 8.823659 10.718781 13.287675 48 H 7.919595 7.341581 6.292830 8.001149 11.855574 41 42 43 44 45 41 H 0.000000 42 H 6.050856 0.000000 43 H 10.459953 7.592932 0.000000 44 H 5.556139 4.165025 9.356842 0.000000 45 H 11.634940 9.349117 2.297750 10.327106 0.000000 46 H 8.420640 7.812074 4.764495 7.317554 4.293871 47 H 13.172269 11.218768 4.718792 11.484632 2.456187 48 H 10.454753 9.996646 6.316758 8.893050 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628121 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7614849515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7193408959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000000 0.000006 -0.000001 Rot= 1.000000 0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2242 2096. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000275 -0.000002789 -0.000001881 2 9 0.000000209 -0.000001757 -0.000000457 3 9 0.000000006 0.000001461 0.000000185 4 8 -0.000000140 0.000001378 0.000000560 5 7 0.000000280 -0.000001042 0.000002378 6 7 0.000000290 -0.000000214 -0.000000994 7 7 -0.000000187 0.000000426 0.000003171 8 7 0.000000324 -0.000000664 0.000004162 9 7 -0.000000299 0.000001614 -0.000000036 10 6 0.000000031 0.000000025 0.000000028 11 6 -0.000000075 -0.000000070 -0.000001495 12 6 0.000000158 -0.000000876 0.000001109 13 6 -0.000000050 0.000000641 -0.000000178 14 6 -0.000000032 0.000000757 -0.000002503 15 6 0.000000089 -0.000000973 -0.000001272 16 6 -0.000000104 -0.000000527 0.000000085 17 6 -0.000000139 0.000001829 0.000000503 18 6 -0.000000043 -0.000001145 -0.000001397 19 6 0.000000287 -0.000000182 -0.000000047 20 6 -0.000000380 0.000002080 0.000000420 21 6 0.000000279 -0.000001286 0.000003146 22 6 0.000000438 -0.000002438 -0.000001605 23 6 -0.000000421 0.000001148 -0.000000208 24 6 0.000000099 -0.000000614 -0.000001136 25 6 -0.000000272 0.000000542 0.000004183 26 6 0.000000153 -0.000001153 -0.000001560 27 6 -0.000000134 0.000000681 -0.000000403 28 6 -0.000000108 -0.000000827 -0.000001025 29 6 -0.000000168 0.000001223 -0.000000004 30 6 -0.000000068 0.000000653 -0.000000666 31 6 0.000000048 0.000001172 -0.000000376 32 1 0.000000152 -0.000001093 -0.000001704 33 1 0.000000191 -0.000001204 0.000001248 34 1 0.000000216 -0.000002079 0.000000757 35 1 -0.000000230 0.000001754 -0.000002059 36 1 -0.000000202 0.000001323 -0.000002442 37 1 -0.000000093 0.000000533 -0.000003423 38 1 -0.000000243 0.000001300 0.000001434 39 1 -0.000000327 0.000002549 0.000000498 40 1 0.000000093 -0.000001003 -0.000000418 41 1 -0.000000455 0.000003186 0.000000536 42 1 0.000000260 -0.000002270 0.000002786 43 1 0.000000409 -0.000003333 -0.000001698 44 1 -0.000000108 0.000001226 0.000004945 45 1 0.000000281 -0.000002326 -0.000001740 46 1 -0.000000233 0.000001300 -0.000000177 47 1 0.000000206 -0.000001291 -0.000001436 48 1 -0.000000263 0.000002352 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000067 Search for a local minimum. Step number 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 29 55 57 66 DE= -2.11D-10 DEPred=-2.45D-10 R= 8.63D-01 Trust test= 8.63D-01 RLast= 4.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00271 0.00308 0.00400 0.00482 Eigenvalues --- 0.00609 0.00985 0.01162 0.01502 0.01618 Eigenvalues --- 0.01647 0.01851 0.02023 0.02041 0.02099 Eigenvalues --- 0.02122 0.02152 0.02176 0.02194 0.02205 Eigenvalues --- 0.02209 0.02211 0.02215 0.02238 0.02262 Eigenvalues --- 0.02276 0.02284 0.02309 0.02342 0.02477 Eigenvalues --- 0.02541 0.02720 0.02895 0.03778 0.03910 Eigenvalues --- 0.04932 0.05196 0.05463 0.05565 0.05625 Eigenvalues --- 0.05705 0.05859 0.06492 0.06695 0.06941 Eigenvalues --- 0.07990 0.08258 0.08401 0.09433 0.12227 Eigenvalues --- 0.14009 0.14619 0.15063 0.15893 0.15918 Eigenvalues --- 0.15995 0.16004 0.16005 0.16011 0.16015 Eigenvalues --- 0.16050 0.16128 0.16185 0.16360 0.16936 Eigenvalues --- 0.17693 0.19193 0.20817 0.21851 0.22025 Eigenvalues --- 0.22748 0.22794 0.23001 0.23736 0.24109 Eigenvalues --- 0.24146 0.24514 0.24612 0.24942 0.24959 Eigenvalues --- 0.25162 0.25816 0.25970 0.26715 0.27268 Eigenvalues --- 0.28137 0.29385 0.29693 0.31446 0.32114 Eigenvalues --- 0.32531 0.33153 0.33955 0.34375 0.34554 Eigenvalues --- 0.34561 0.34687 0.34787 0.34860 0.35121 Eigenvalues --- 0.35477 0.35502 0.35522 0.35621 0.35669 Eigenvalues --- 0.35742 0.35785 0.35998 0.36061 0.36692 Eigenvalues --- 0.36904 0.40669 0.41502 0.42468 0.42740 Eigenvalues --- 0.43061 0.43538 0.44429 0.45846 0.46542 Eigenvalues --- 0.46576 0.46862 0.47412 0.47790 0.47879 Eigenvalues --- 0.47928 0.49506 0.50016 0.51362 0.51906 Eigenvalues --- 0.52596 0.53826 0.54722 0.56197 0.61391 Eigenvalues --- 0.63929 0.66827 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.62681978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82018728D-03 Quartic linear search produced a step of 0.03561. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 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-3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000032 0.000004 NO Predicted change in Energy=-1.893378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710311 2.595254 2 9 0 -3.549841 -0.978273 1.772314 3 9 0 -6.993176 -0.952012 -1.392062 4 8 0 -0.814881 0.230127 -1.271331 5 7 0 -2.110123 2.017346 0.699263 6 7 0 1.553254 -1.056711 0.251088 7 7 0 -1.842839 2.724449 -0.423152 8 7 0 -3.649950 3.570788 0.627785 9 7 0 8.624556 1.003967 -1.667040 10 6 0 -1.512285 -0.225089 -0.138758 11 6 0 -0.879970 -1.585511 0.283924 12 6 0 -1.358442 0.815104 0.998575 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816990 -2.562773 -0.894356 15 6 0 0.486863 -1.414890 0.895934 16 6 0 -3.943200 -0.794332 0.490839 17 6 0 -3.470590 -0.256762 -1.768121 18 6 0 2.655287 -0.987981 1.077174 19 6 0 -5.286949 -0.974769 0.214085 20 6 0 -4.810327 -0.427847 -2.099022 21 6 0 -3.193803 2.528144 1.301918 22 6 0 2.412469 -1.306118 2.384752 23 6 0 -5.696811 -0.783867 -1.096162 24 6 0 3.949637 -0.574728 0.501318 25 6 0 -2.793072 3.643558 -0.419514 26 6 0 5.148113 -0.723096 1.210050 27 6 0 3.983997 -0.018802 -0.783162 28 6 0 6.352230 -0.316796 0.657997 29 6 0 5.183036 0.388965 -1.346177 30 6 0 6.372930 0.242743 -0.624806 31 6 0 7.618208 0.663564 -1.201740 32 1 0 -1.533995 -2.002960 1.054626 33 1 0 -0.303038 1.077070 1.095233 34 1 0 -1.721749 0.427224 1.949174 35 1 0 -0.154808 -2.176408 -1.669814 36 1 0 -1.811685 -2.712794 -1.320771 37 1 0 -0.436233 -3.529544 -0.556767 38 1 0 -1.005266 1.178588 -1.369869 39 1 0 -2.756044 0.015014 -2.535246 40 1 0 -5.984593 -1.252120 0.993822 41 1 0 -5.164886 -0.289019 -3.112981 42 1 0 -3.601874 2.117685 2.214148 43 1 0 3.096821 -1.312760 3.220014 44 1 0 -2.862592 4.390578 -1.196842 45 1 0 5.149719 -1.170860 2.197692 46 1 0 3.056712 0.090646 -1.332924 47 1 0 7.276203 -0.436290 1.212132 48 1 0 5.202009 0.821192 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603181 4.266616 6.291531 0.000000 5 N 5.071047 3.492557 6.085633 2.958892 0.000000 6 N 2.560267 5.325586 8.703584 3.095444 4.803230 7 N 5.961668 4.630775 6.401651 2.828029 1.353237 8 N 7.154698 4.691900 5.976008 4.775382 2.188460 9 N 9.349835 12.805247 15.742141 9.479366 11.039006 10 C 3.851525 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116449 6.370364 2.391567 3.829668 12 C 3.661396 2.935490 6.370877 2.406268 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855183 14 C 3.922271 4.134035 6.402151 2.818227 5.018895 15 C 1.745966 4.153751 7.835825 3.016232 4.308510 16 C 5.231397 1.353050 3.587831 3.733784 3.362907 17 C 6.247528 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243951 9.959481 4.363637 5.646587 19 C 6.538399 2.333588 2.343382 4.863911 4.390942 20 C 7.394971 4.108410 2.353587 4.132988 4.593524 21 C 5.937409 3.555699 5.814142 4.190676 1.341070 22 C 1.716224 6.002641 10.141789 5.113001 5.860045 23 C 7.493169 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617115 11.111813 5.146912 6.593840 25 C 7.096607 5.170892 6.301269 4.036130 2.088695 26 C 4.708263 8.719843 12.419110 6.528643 7.775148 27 C 4.968186 8.013098 11.033583 4.830062 6.594071 28 C 6.082094 9.986504 13.516882 7.442372 8.778459 29 C 6.286816 9.373231 12.249917 6.000486 7.747620 30 C 6.761084 10.280974 13.441313 7.216839 8.767243 31 C 8.192488 11.673300 14.701661 8.444507 10.004347 32 H 2.777006 2.372487 6.073996 3.303616 4.076893 33 H 3.338421 3.901871 7.420361 2.565135 2.075203 34 H 3.336903 2.312708 6.391721 3.351553 2.059514 35 H 4.386457 4.980965 6.952666 2.527033 5.198399 36 H 4.789861 3.949294 5.472959 3.107547 5.152070 37 H 3.830234 4.650608 7.094708 3.845660 5.928533 38 H 5.213112 4.582600 6.355708 0.972386 2.491090 39 H 6.453392 4.491303 4.493917 2.326343 3.858574 40 H 6.945153 2.570810 2.607633 5.835572 5.078158 41 H 8.347628 5.191295 2.596876 4.752234 5.402230 42 H 5.814297 3.127760 5.824837 4.845490 2.128442 43 H 2.453391 6.810714 11.099974 6.152568 6.675032 44 H 8.044158 6.173553 6.755968 4.637674 3.129481 45 H 4.442692 8.712082 12.664285 7.040833 8.069402 46 H 4.894769 7.377780 10.104004 3.874594 5.876916 47 H 6.784172 10.854067 14.514233 8.489837 9.715270 48 H 7.107574 9.835936 12.359843 6.139607 8.008516 6 7 8 9 10 6 N 0.000000 7 N 5.126912 0.000000 8 N 6.973448 2.255306 0.000000 9 N 7.611104 10.680527 12.748266 0.000000 10 C 3.200173 2.981597 4.423334 10.324813 0.000000 11 C 2.490238 4.472453 5.863314 10.042293 1.558599 12 C 3.541243 2.429310 3.603095 10.334477 1.548933 13 C 4.650011 3.362063 4.201287 11.772548 1.536012 14 C 3.032874 5.406396 6.925543 10.122324 2.553259 15 C 1.296654 4.929668 6.483989 8.868019 2.546135 16 C 5.507934 4.198657 4.377103 12.877842 2.574836 17 C 5.473220 3.653237 4.519145 12.161094 2.547702 18 C 1.378992 6.022147 7.793609 6.865182 4.407851 19 C 6.840794 5.094328 4.849021 14.176882 3.864532 20 C 6.812756 4.642359 4.977050 13.517868 3.841982 21 C 6.040694 2.199887 1.322737 12.280530 3.533177 22 C 2.313651 6.499034 7.976470 7.768110 4.789616 23 C 7.379226 5.254933 5.111228 14.443815 4.328870 24 C 2.457147 6.729933 8.657657 5.389705 5.510402 25 C 6.436831 1.322013 1.355127 11.784990 4.084810 26 C 3.735495 7.964065 9.807262 4.831775 6.813824 27 C 2.838209 6.450352 8.552956 4.833434 5.537772 28 C 4.872701 8.807792 10.731161 3.509085 7.905303 29 C 4.220965 7.461192 9.593861 3.510732 6.830977 30 C 5.068041 8.584776 10.634988 2.595291 7.914020 31 C 6.469445 9.714157 11.780089 1.159790 9.235017 32 H 3.327487 4.962621 5.977133 10.938246 2.141369 33 H 2.951513 2.718517 4.199875 9.345450 2.163476 34 H 3.976331 3.304518 3.917400 10.975229 2.197464 35 H 2.803759 5.331231 7.108111 9.337667 2.827458 36 H 4.066469 5.510926 6.830776 11.083741 2.770464 37 H 3.274995 6.411617 7.883265 10.192317 3.500292 38 H 3.764318 1.996870 4.087492 9.635988 1.934686 39 H 5.242357 3.554705 4.842247 11.456433 2.710672 40 H 7.576872 5.913971 5.370753 15.019899 4.726423 41 H 7.552464 5.229930 5.584485 13.925202 4.710794 42 H 6.364413 3.227649 2.151829 12.875930 3.923155 43 H 3.355992 7.346561 8.722821 7.733458 5.805879 44 H 7.160248 2.101066 2.149709 11.985190 4.924150 45 H 4.091070 8.422477 10.118399 5.633873 7.122905 46 H 2.466963 5.636507 7.806093 5.652138 4.733018 47 H 5.836152 9.788838 11.652422 3.490276 8.894213 48 H 4.853313 7.545018 9.732745 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491620 17 C 3.561991 3.642070 1.394810 3.622533 4.909164 18 C 3.672101 4.400831 5.887071 4.292273 2.217468 19 C 4.449646 4.387737 2.448794 4.871441 5.830568 20 C 4.739865 4.801618 2.438290 4.685709 6.164757 21 C 4.828281 2.528849 3.454660 6.032437 5.409218 22 C 3.915571 4.543219 6.178594 4.770864 2.436467 23 C 5.074370 5.076029 2.792961 5.197873 6.527209 24 C 4.939033 5.509501 7.016595 5.349856 3.585025 25 C 5.612303 3.474089 4.081519 6.530614 6.170598 26 C 6.159485 6.689248 8.322417 6.587518 4.722765 27 C 5.220289 5.693121 7.001652 5.434484 4.122908 28 C 7.352162 7.800746 9.418729 7.671501 5.972015 29 C 6.581476 6.962068 8.269279 6.702030 5.507722 30 C 7.534776 7.920673 9.396834 7.722598 6.301284 31 C 8.915411 9.243624 10.698155 9.036387 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179841 2.621742 34 H 2.744586 1.089074 2.865165 4.224256 3.062787 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716988 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619038 4.932958 40 H 5.164522 5.067022 3.424223 5.655719 6.474243 41 H 5.619640 5.710779 3.422445 5.384835 7.020060 42 H 4.984796 2.864843 3.749564 6.270970 5.561883 43 H 4.950746 5.414052 7.177967 5.814507 3.496235 44 H 6.468160 4.457167 4.879810 7.254314 7.021540 45 H 6.339683 6.909275 8.604570 6.862929 4.847303 46 H 4.573966 5.045226 6.138866 4.715776 3.720024 47 H 8.288874 8.727467 10.410884 8.628962 6.866788 48 H 7.047599 7.361175 8.504326 7.054785 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501184 4.154209 6.828287 4.223155 4.787214 22 C 6.651569 7.277218 1.367455 8.006412 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895899 7.766031 1.475713 9.249706 9.138945 25 C 4.674014 4.182136 7.305878 5.286758 4.844213 26 C 9.119996 9.130664 2.510379 10.485505 10.497984 27 C 8.066286 7.523140 2.483067 9.373303 8.901625 28 C 10.307855 10.118174 3.780686 11.666211 11.498528 29 C 9.384189 8.687937 3.762728 10.673086 10.054912 30 C 10.427978 9.922276 4.269928 11.753248 11.299921 31 C 11.775247 11.141330 5.705404 13.085556 12.508588 32 H 2.753708 3.842852 4.310542 3.980998 4.812569 33 H 4.137417 4.473398 3.607832 5.461303 5.725704 34 H 2.924686 4.164681 4.682055 4.205564 5.163172 35 H 4.574983 3.832638 4.105476 5.597489 4.991547 36 H 3.392018 2.997363 5.355274 4.177796 3.849482 37 H 4.569210 4.624479 4.322823 5.536293 5.579585 38 H 3.998263 2.880392 4.907310 5.047640 4.194137 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400903 4.638287 7.077425 4.050062 5.152041 43 H 7.568293 8.314296 2.211832 8.912769 9.570695 44 H 5.558712 4.721630 8.034117 6.054351 5.274923 45 H 9.259390 9.532732 2.740656 10.625308 10.872733 46 H 7.287529 6.551013 2.670796 8.552487 7.921240 47 H 11.248265 11.153820 4.655689 12.614232 12.531880 48 H 9.708733 8.758037 4.630040 10.943858 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794293 8.840245 0.000000 24 C 7.829273 2.538728 9.780063 0.000000 25 C 2.089991 7.711087 5.337756 8.006622 0.000000 26 C 8.953579 3.033742 11.087592 1.400236 9.207908 27 C 7.896537 3.763318 9.716034 1.400044 7.711925 28 C 9.981737 4.413860 12.185016 2.421473 10.024070 29 C 9.042119 4.946634 10.945734 2.421408 8.664259 30 C 10.022859 5.209766 12.122489 2.794416 9.778715 31 C 11.253646 6.621351 13.393876 4.229916 10.857578 32 H 4.831875 4.222488 4.841602 5.693524 5.970052 33 H 3.241119 3.836200 6.112126 4.600698 3.883502 34 H 2.645704 4.503995 5.151886 5.938419 4.135604 35 H 6.340307 4.877276 5.742999 4.911788 6.511197 36 H 6.021310 5.792505 4.343433 6.409693 6.494505 37 H 6.910462 4.659535 5.958470 5.393175 7.551617 38 H 3.708024 5.652598 5.092812 5.579115 3.189906 39 H 4.607741 7.257087 3.370056 7.384760 4.200479 40 H 4.708909 8.511655 2.161045 9.969471 6.012569 41 H 5.595793 9.416787 2.143682 9.809144 5.324042 42 H 1.080353 6.922706 4.875030 8.198061 3.149385 43 H 7.616009 1.079835 9.810049 2.943348 8.514816 44 H 3.134033 8.550230 5.900662 8.599097 1.080329 45 H 9.170572 2.746966 11.342241 2.161771 9.649680 46 H 7.207824 4.023322 8.800284 2.145806 6.904888 47 H 10.881955 5.078144 13.181355 3.404477 10.986252 48 H 9.309581 5.884901 11.086392 3.404585 8.693450 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389465 33 H 5.741850 4.807075 6.813709 6.044087 6.944291 34 H 7.004609 6.341934 8.210350 7.650939 8.496072 35 H 6.206989 4.750907 7.156704 5.931143 7.039581 36 H 7.668295 6.413777 8.735321 7.651645 8.729690 37 H 6.494823 5.649336 7.607932 6.895946 7.784567 38 H 6.938045 5.164369 7.776963 6.238521 7.474536 39 H 8.777685 6.964129 9.657513 8.036338 9.329513 40 H 11.147367 10.200565 12.376786 11.527563 12.552408 41 H 11.190843 9.444741 12.118787 10.519541 11.815031 42 H 9.254217 8.431719 10.364965 9.635301 10.539060 43 H 2.931801 4.299631 4.260700 5.300780 5.285369 44 H 9.803784 8.154112 10.512504 8.987065 10.140346 45 H 1.084404 3.401710 2.132163 3.872102 3.385412 46 H 3.391585 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257918 3.317151 0.000000 34 H 9.859965 2.596394 1.778836 0.000000 35 H 8.288807 3.058564 4.272304 4.725598 0.000000 36 H 10.016828 2.494692 4.740903 4.534352 1.776170 37 H 9.103415 2.476314 4.895686 4.856780 1.774556 38 H 8.640476 4.034845 2.565182 3.477635 3.474082 39 H 10.479693 4.295672 4.508390 4.620574 3.509663 40 H 13.911382 4.513899 6.141293 4.680249 6.475775 41 H 12.960237 5.787046 6.573646 6.163895 5.544894 42 H 11.818333 4.753980 3.635542 2.542192 6.738446 43 H 6.625761 5.158463 4.667443 5.278371 5.935436 44 H 11.123750 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831619 6.000097 7.059228 6.641290 46 H 4.599205 5.581951 4.261092 5.806819 3.945491 47 H 2.674588 8.949796 7.729736 9.069291 8.158036 48 H 2.675619 8.054462 6.494086 8.154280 6.174990 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131725 4.675446 2.403588 0.000000 40 H 4.990399 6.194780 6.024042 4.948078 0.000000 41 H 4.508953 6.276574 4.742863 2.495742 4.297129 42 H 6.247717 7.042049 4.524318 5.262452 4.303734 43 H 6.831710 5.626783 6.640855 8.315169 9.350492 44 H 7.181759 8.308143 3.714361 4.576924 6.810723 45 H 7.950992 6.659827 7.492078 9.290215 11.199501 46 H 5.617893 5.090075 4.205312 5.936282 9.431966 47 H 9.705038 8.495816 8.823677 10.718792 13.287662 48 H 7.919607 7.341612 6.292814 8.001161 11.855561 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459955 7.592907 0.000000 44 H 5.556148 4.165025 9.356884 0.000000 45 H 11.634945 9.349074 2.297753 10.327128 0.000000 46 H 8.420655 7.812002 4.764494 7.317520 4.293870 47 H 13.172281 11.218707 4.718795 11.484640 2.456188 48 H 10.454773 9.996562 6.316759 8.893005 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620686609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199246156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3039 1916. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000339 -0.000002672 -0.000001720 2 9 0.000000279 -0.000001777 -0.000000408 3 9 -0.000000233 0.000001438 0.000000081 4 8 -0.000000130 0.000001213 0.000000334 5 7 0.000000116 -0.000000616 0.000002533 6 7 -0.000000155 -0.000000286 -0.000001229 7 7 0.000000131 0.000000454 0.000003085 8 7 0.000000051 -0.000000693 0.000004285 9 7 -0.000000234 0.000001614 -0.000000069 10 6 0.000000024 0.000000155 0.000000144 11 6 0.000000062 -0.000000337 -0.000001338 12 6 0.000000113 -0.000001111 0.000001123 13 6 -0.000000058 0.000000369 0.000000127 14 6 -0.000000158 0.000000899 -0.000002429 15 6 0.000000272 -0.000000887 -0.000001506 16 6 0.000000048 -0.000000532 -0.000000134 17 6 -0.000000363 0.000001807 0.000000144 18 6 0.000000085 -0.000001214 -0.000001343 19 6 -0.000000051 -0.000000223 -0.000000232 20 6 -0.000000283 0.000002175 0.000000318 21 6 0.000000135 -0.000001302 0.000003061 22 6 0.000000291 -0.000002483 -0.000001456 23 6 -0.000000060 0.000001144 0.000000158 24 6 0.000000131 -0.000000544 -0.000000978 25 6 -0.000000061 0.000000350 0.000004284 26 6 0.000000271 -0.000001311 -0.000001273 27 6 -0.000000074 0.000000815 -0.000000662 28 6 0.000000092 -0.000000725 -0.000001122 29 6 -0.000000131 0.000001319 -0.000000238 30 6 -0.000000065 0.000000587 -0.000000577 31 6 -0.000000281 0.000001106 -0.000000239 32 1 0.000000132 -0.000001067 -0.000001740 33 1 0.000000155 -0.000001138 0.000001213 34 1 0.000000279 -0.000001990 0.000000793 35 1 -0.000000244 0.000001660 -0.000002112 36 1 -0.000000198 0.000001344 -0.000002417 37 1 -0.000000114 0.000000560 -0.000003452 38 1 -0.000000147 0.000001426 0.000001447 39 1 -0.000000327 0.000002612 0.000000506 40 1 0.000000157 -0.000001011 -0.000000327 41 1 -0.000000426 0.000003198 0.000000514 42 1 0.000000339 -0.000002227 0.000002731 43 1 0.000000468 -0.000003332 -0.000001644 44 1 -0.000000138 0.000001211 0.000004981 45 1 0.000000312 -0.000002294 -0.000001841 46 1 -0.000000169 0.000001320 -0.000000253 47 1 0.000000166 -0.000001331 -0.000001331 48 1 -0.000000346 0.000002325 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 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 19 55 57 65 67 DE= -1.77D-11 DEPred=-1.89D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00197 0.00243 0.00353 0.00428 0.00471 Eigenvalues --- 0.00614 0.00981 0.01157 0.01505 0.01613 Eigenvalues --- 0.01649 0.01862 0.02019 0.02041 0.02100 Eigenvalues --- 0.02117 0.02151 0.02177 0.02194 0.02205 Eigenvalues --- 0.02209 0.02211 0.02216 0.02238 0.02262 Eigenvalues --- 0.02276 0.02284 0.02309 0.02347 0.02457 Eigenvalues --- 0.02528 0.02746 0.02916 0.03819 0.03910 Eigenvalues --- 0.04936 0.05188 0.05499 0.05562 0.05628 Eigenvalues --- 0.05701 0.05875 0.06454 0.06677 0.06922 Eigenvalues --- 0.07953 0.08270 0.08419 0.09388 0.12237 Eigenvalues --- 0.13922 0.14156 0.15079 0.15830 0.15921 Eigenvalues --- 0.15992 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16028 0.16093 0.16139 0.16279 0.17023 Eigenvalues --- 0.17654 0.19149 0.20871 0.21753 0.22077 Eigenvalues --- 0.22705 0.22826 0.22977 0.23703 0.24115 Eigenvalues --- 0.24157 0.24374 0.24620 0.24944 0.24964 Eigenvalues --- 0.25162 0.25781 0.25835 0.26730 0.27249 Eigenvalues --- 0.27943 0.29345 0.29549 0.31354 0.32030 Eigenvalues --- 0.32439 0.32947 0.33877 0.34019 0.34520 Eigenvalues --- 0.34547 0.34666 0.34744 0.34859 0.35133 Eigenvalues --- 0.35472 0.35504 0.35525 0.35617 0.35663 Eigenvalues --- 0.35714 0.35781 0.35985 0.36054 0.36395 Eigenvalues --- 0.36880 0.40176 0.41474 0.42140 0.42684 Eigenvalues --- 0.43192 0.43542 0.44387 0.45692 0.46481 Eigenvalues --- 0.46571 0.46841 0.47375 0.47710 0.47819 Eigenvalues --- 0.47918 0.49329 0.49889 0.51280 0.51431 Eigenvalues --- 0.52501 0.53601 0.54721 0.56096 0.61023 Eigenvalues --- 0.63750 0.66315 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.81979563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96926027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 0.00001 0.00001 -2.83762 D6 -0.75215 0.00000 0.00000 0.00001 0.00001 -0.75214 D7 1.36227 0.00000 0.00000 0.00001 0.00001 1.36228 D8 3.03667 -0.00000 0.00000 -0.00001 -0.00001 3.03666 D9 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00001 -0.00001 -1.03002 D11 1.05495 -0.00000 0.00000 -0.00001 -0.00001 1.05494 D12 3.11939 -0.00000 0.00000 -0.00001 -0.00001 3.11938 D13 1.96928 -0.00000 0.00000 -0.00002 -0.00002 1.96926 D14 -2.22895 -0.00000 0.00000 -0.00002 -0.00002 -2.22897 D15 -0.16451 -0.00000 0.00000 -0.00002 -0.00002 -0.16453 D16 -0.01686 0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02802 0.00000 0.00000 0.00001 0.00001 -3.02801 D19 0.11923 0.00000 0.00000 0.00001 0.00001 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 -0.00000 0.00000 -0.00001 -0.00001 -0.91328 D31 1.25625 -0.00000 0.00000 -0.00001 -0.00001 1.25624 D32 -2.98096 -0.00000 0.00000 -0.00001 -0.00001 -2.98097 D33 -2.98383 -0.00000 0.00000 -0.00001 -0.00001 -2.98384 D34 -0.81430 -0.00000 0.00000 -0.00001 -0.00001 -0.81431 D35 1.23167 -0.00000 0.00000 -0.00001 -0.00001 1.23167 D36 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D37 -2.93106 -0.00000 0.00000 -0.00001 -0.00001 -2.93107 D38 -0.88509 -0.00000 0.00000 -0.00001 -0.00001 -0.88509 D39 1.23355 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 0.00000 0.00000 -2.96962 D47 1.20677 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0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92872 -0.00000 0.00000 -0.00001 -0.00001 -2.92872 D90 0.21459 -0.00000 0.00000 -0.00001 -0.00001 0.21458 D91 0.22797 -0.00000 0.00000 -0.00001 -0.00001 0.22796 D92 -2.91191 -0.00000 0.00000 -0.00001 -0.00001 -2.91192 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.804242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710291 2.595259 2 9 0 -3.549844 -0.978289 1.772308 3 9 0 -6.993169 -0.952017 -1.392079 4 8 0 -0.814878 0.230140 -1.271319 5 7 0 -2.110134 2.017347 0.699276 6 7 0 1.553257 -1.056708 0.251088 7 7 0 -1.842839 2.724460 -0.423130 8 7 0 -3.649976 3.570774 0.627782 9 7 0 8.624564 1.003938 -1.667056 10 6 0 -1.512285 -0.225083 -0.138751 11 6 0 -0.879967 -1.585504 0.283928 12 6 0 -1.358451 0.815106 0.998587 13 6 0 -2.998290 -0.432513 -0.467529 14 6 0 -0.816988 -2.562765 -0.894352 15 6 0 0.486865 -1.414881 0.895938 16 6 0 -3.943200 -0.794341 0.490833 17 6 0 -3.470585 -0.256749 -1.768121 18 6 0 2.655291 -0.987974 1.077174 19 6 0 -5.286948 -0.974781 0.214074 20 6 0 -4.810320 -0.427837 -2.099027 21 6 0 -3.193829 2.528130 1.301916 22 6 0 2.412472 -1.306102 2.384755 23 6 0 -5.696806 -0.783869 -1.096173 24 6 0 3.949641 -0.574728 0.501315 25 6 0 -2.793082 3.643559 -0.419502 26 6 0 5.148116 -0.723085 1.210052 27 6 0 3.984003 -0.018819 -0.783172 28 6 0 6.352234 -0.316793 0.657995 29 6 0 5.183044 0.388941 -1.346191 30 6 0 6.372936 0.242729 -0.624816 31 6 0 7.618215 0.663542 -1.201753 32 1 0 -1.533991 -2.002955 1.054631 33 1 0 -0.303049 1.077076 1.095250 34 1 0 -1.721761 0.427222 1.949183 35 1 0 -0.154810 -2.176398 -1.669812 36 1 0 -1.811684 -2.712789 -1.320765 37 1 0 -0.436227 -3.529535 -0.556766 38 1 0 -1.005259 1.178602 -1.369851 39 1 0 -2.756039 0.015037 -2.535241 40 1 0 -5.984593 -1.252141 0.993807 41 1 0 -5.164877 -0.289001 -3.112986 42 1 0 -3.601911 2.117661 2.214138 43 1 0 3.096824 -1.312739 3.220017 44 1 0 -2.862597 4.390583 -1.196826 45 1 0 5.149720 -1.170836 2.197700 46 1 0 3.056720 0.090621 -1.332938 47 1 0 7.276206 -0.436279 1.212134 48 1 0 5.202018 0.821154 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603173 4.266615 6.291531 0.000000 5 N 5.071037 3.492563 6.085632 2.958892 0.000000 6 N 2.560267 5.325590 8.703584 3.095442 4.803240 7 N 5.961654 4.630784 6.401660 2.828031 1.353237 8 N 7.154692 4.691901 5.975987 4.775374 2.188460 9 N 9.349835 12.805259 15.742139 9.479368 11.039033 10 C 3.851520 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116445 6.370365 2.391567 3.829668 12 C 3.661387 2.935492 6.370876 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922275 4.134023 6.402145 2.818231 5.018894 15 C 1.745966 4.153753 7.835827 3.016228 4.308511 16 C 5.231399 1.353050 3.587831 3.733784 3.362911 17 C 6.247529 3.614075 3.610181 2.745297 3.620827 18 C 2.535068 6.243957 9.959482 4.363632 5.646595 19 C 6.538403 2.333588 2.343382 4.863911 4.390944 20 C 7.394973 4.108410 2.353587 4.132988 4.593520 21 C 5.937406 3.555698 5.814122 4.190669 1.341071 22 C 1.716224 6.002647 10.141792 5.112993 5.860044 23 C 7.493172 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617124 11.111813 5.146910 6.593855 25 C 7.096596 5.170899 6.301267 4.036126 2.088695 26 C 4.708262 8.719850 12.419111 6.528640 7.775157 27 C 4.968187 8.013109 11.033583 4.830065 6.594098 28 C 6.082093 9.986512 13.516882 7.442371 8.778473 29 C 6.286817 9.373243 12.249916 6.000490 7.747650 30 C 6.761084 10.280985 13.441312 7.216841 8.767266 31 C 8.192489 11.673311 14.701660 8.444509 10.004373 32 H 2.777006 2.372481 6.074001 3.303616 4.076891 33 H 3.338408 3.901873 7.420360 2.565136 2.075202 34 H 3.336898 2.312711 6.391720 3.351554 2.059515 35 H 4.386462 4.980955 6.952654 2.527035 5.198400 36 H 4.789864 3.949277 5.472951 3.107554 5.152069 37 H 3.830242 4.650597 7.094705 3.845662 5.928533 38 H 5.213098 4.582604 6.355714 0.972386 2.491090 39 H 6.453392 4.491303 4.493917 2.326343 3.858567 40 H 6.945157 2.570809 2.607634 5.835573 5.078162 41 H 8.347630 5.191295 2.596876 4.752235 5.402225 42 H 5.814298 3.127752 5.824806 4.845482 2.128442 43 H 2.453391 6.810721 11.099978 6.152559 6.675029 44 H 8.044145 6.173561 6.755970 4.637671 3.129481 45 H 4.442692 8.712087 12.664287 7.040828 8.069403 46 H 4.894771 7.377792 10.104003 3.874601 5.876950 47 H 6.784172 10.854074 14.514234 8.489834 9.715280 48 H 7.107575 9.835949 12.359841 6.139614 8.008553 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973458 2.255307 0.000000 9 N 7.611104 10.680546 12.748304 0.000000 10 C 3.200176 2.981600 4.423327 10.324820 0.000000 11 C 2.490238 4.472454 5.863308 10.042293 1.558599 12 C 3.541254 2.429310 3.603094 10.334500 1.548933 13 C 4.650012 3.362070 4.201275 11.772552 1.536012 14 C 3.032871 5.406401 6.925533 10.122318 2.553259 15 C 1.296654 4.929666 6.483989 8.868019 2.546135 16 C 5.507936 4.198667 4.377095 12.877849 2.574836 17 C 5.473220 3.653241 4.519122 12.161092 2.547703 18 C 1.378992 6.022146 7.793620 6.865182 4.407852 19 C 6.840796 5.094340 4.849010 14.176887 3.864532 20 C 6.812756 4.642364 4.977024 13.517865 3.841982 21 C 6.040706 2.199888 1.322736 12.280569 3.533170 22 C 2.313651 6.499024 7.976474 7.768110 4.789614 23 C 7.379226 5.254942 5.111209 14.443814 4.328870 24 C 2.457148 6.729938 8.657676 5.389705 5.510406 25 C 6.436836 1.322013 1.355127 11.785017 4.084807 26 C 3.735495 7.964064 9.807277 4.831774 6.813826 27 C 2.838209 6.450372 8.552988 4.833434 5.537780 28 C 4.872702 8.807796 10.731183 3.509085 7.905307 29 C 4.220965 7.461214 9.593897 3.510731 6.830985 30 C 5.068041 8.584790 10.635019 2.595290 7.914026 31 C 6.469445 9.714174 11.780124 1.159790 9.235024 32 H 3.327487 4.962622 5.977126 10.938246 2.141369 33 H 2.951527 2.718512 4.199878 9.345477 2.163476 34 H 3.976345 3.304517 3.917401 10.975255 2.197465 35 H 2.803758 5.331235 7.108101 9.337662 2.827457 36 H 4.066467 5.510934 6.830762 11.083737 2.770465 37 H 3.274989 6.411620 7.883256 10.192304 3.500292 38 H 3.764314 1.996872 4.087487 9.635991 1.934687 39 H 5.242356 3.554704 4.842221 11.456429 2.710672 40 H 7.576874 5.913983 5.370747 15.019905 4.726423 41 H 7.552463 5.229934 5.584455 13.925195 4.710794 42 H 6.364427 3.227649 2.151829 12.875974 3.923145 43 H 3.355993 7.346548 8.722825 7.733459 5.805877 44 H 7.160251 2.101066 2.149709 11.985213 4.924148 45 H 4.091072 8.422468 10.118406 5.633872 7.122904 46 H 2.466962 5.636536 7.806129 5.652138 4.733029 47 H 5.836153 9.788837 11.652441 3.490276 8.894215 48 H 4.853313 7.545050 9.732789 3.492902 7.143032 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849580 4.491622 17 C 3.561994 3.642068 1.394810 3.622535 4.909164 18 C 3.672101 4.400840 5.887072 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871431 5.830570 20 C 4.739868 4.801616 2.438290 4.685708 6.164758 21 C 4.828275 2.528849 3.454646 6.032427 5.409221 22 C 3.915571 4.543219 6.178594 4.770866 2.436467 23 C 5.074370 5.076029 2.792961 5.197867 6.527210 24 C 4.939033 5.509515 7.016597 5.349854 3.585025 25 C 5.612301 3.474088 4.081517 6.530611 6.170596 26 C 6.159486 6.689257 8.322418 6.587519 4.722765 27 C 5.220289 5.693146 7.001656 5.434477 4.122908 28 C 7.352162 7.800760 9.418731 7.671500 5.972015 29 C 6.581476 6.962093 8.269283 6.702022 5.507722 30 C 7.534776 7.920693 9.396838 7.722593 6.301284 31 C 8.915411 9.243646 10.698159 9.036382 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179844 2.621744 34 H 2.744587 1.089074 2.865165 4.224255 3.062793 35 H 2.166128 4.185474 3.545701 1.090457 2.752222 36 H 2.171153 4.246275 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422060 2.716993 3.776159 3.753184 39 H 3.745543 3.883465 2.129417 3.619046 4.932958 40 H 5.164520 5.067023 3.424223 5.655707 6.474244 41 H 5.619644 5.710776 3.422445 5.384837 7.020061 42 H 4.984789 2.864843 3.749545 6.270957 5.561888 43 H 4.950746 5.414051 7.177967 5.814510 3.496235 44 H 6.468159 4.457166 4.879810 7.254313 7.021536 45 H 6.339685 6.909278 8.604571 6.862934 4.847304 46 H 4.573966 5.045257 6.138872 4.715764 3.720024 47 H 8.288875 8.727477 10.410886 8.628963 6.866788 48 H 7.047599 7.361206 8.504332 7.054774 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501175 4.154188 6.828301 4.223142 4.787190 22 C 6.651572 7.277217 1.367455 8.006416 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895904 7.766030 1.475713 9.249710 9.138943 25 C 4.674017 4.182127 7.305881 5.286761 4.844204 26 C 9.120000 9.130663 2.510379 10.485508 10.497982 27 C 8.066293 7.523139 2.483068 9.373307 8.901623 28 C 10.307859 10.118173 3.780686 11.666215 11.498527 29 C 9.384197 8.687936 3.762729 10.673091 10.054909 30 C 10.427984 9.922275 4.269928 11.753253 11.299919 31 C 11.775254 11.141329 5.705404 13.085560 12.508585 32 H 2.753707 3.842858 4.310542 3.981000 4.812576 33 H 4.137418 4.473396 3.607843 5.461304 5.725702 34 H 2.924687 4.164680 4.682068 4.205564 5.163170 35 H 4.574972 3.832634 4.105477 5.597477 4.991540 36 H 3.392004 2.997367 5.355273 4.177782 3.849483 37 H 4.569203 4.624483 4.322820 5.536285 5.579587 38 H 3.998268 2.880397 4.907302 5.047646 4.194142 39 H 3.349861 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400884 4.638260 7.077445 4.050038 5.152009 43 H 7.568297 8.314295 2.211832 8.912774 9.570695 44 H 5.558717 4.721623 8.034117 6.054358 5.274918 45 H 9.259393 9.532731 2.740656 10.625312 10.872732 46 H 7.287537 6.551013 2.670796 8.552492 7.921238 47 H 11.248269 11.153818 4.655689 12.614235 12.531878 48 H 9.708741 8.758037 4.630041 10.943863 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794274 8.840247 0.000000 24 C 7.829295 2.538729 9.780064 0.000000 25 C 2.089991 7.711082 5.337754 8.006632 0.000000 26 C 8.953597 3.033741 11.087592 1.400236 9.207913 27 C 7.896570 3.763319 9.716035 1.400044 7.711948 28 C 9.981761 4.413859 12.185016 2.421473 10.024080 29 C 9.042157 4.946634 10.945735 2.421408 8.664287 30 C 10.022891 5.209766 12.122489 2.794416 9.778736 31 C 11.253682 6.621351 13.393876 4.229915 10.857602 32 H 4.831867 4.222488 4.841607 5.693524 5.970049 33 H 3.241124 3.836197 6.112125 4.600716 3.883500 34 H 2.645705 4.504000 5.151885 5.938437 4.135604 35 H 6.340298 4.877280 5.742988 4.911788 6.511194 36 H 6.021296 5.792507 4.343425 6.409692 6.494503 37 H 6.910454 4.659537 5.958467 5.393169 7.551615 38 H 3.708019 5.652584 5.092819 5.579110 3.189903 39 H 4.607719 7.257084 3.370056 7.384757 4.200464 40 H 4.708900 8.511660 2.161045 9.969476 6.012575 41 H 5.595767 9.416786 2.143682 9.809141 5.324030 42 H 1.080353 6.922721 4.875000 8.198089 3.149385 43 H 7.616016 1.079835 9.810052 2.943348 8.514809 44 H 3.134033 8.550222 5.900663 8.599104 1.080329 45 H 9.170583 2.746965 11.342243 2.161771 9.649676 46 H 7.207862 4.023323 8.800285 2.145806 6.904919 47 H 10.881977 5.078143 13.181355 3.404477 10.986258 48 H 9.309624 5.884902 11.086392 3.404585 8.693487 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389465 33 H 5.741860 4.807106 6.813725 6.044119 6.944316 34 H 7.004623 6.341960 8.210366 7.650966 8.496095 35 H 6.206993 4.750900 7.156706 5.931136 7.039578 36 H 7.668296 6.413771 8.735321 7.651639 8.729686 37 H 6.494821 5.649321 7.607928 6.895930 7.784556 38 H 6.938036 5.164373 7.776958 6.238527 7.474537 39 H 8.777682 6.964126 9.657510 8.036334 9.329509 40 H 11.147371 10.200571 12.376791 11.527569 12.552414 41 H 11.190840 9.444736 12.118783 10.519535 11.815026 42 H 9.254242 8.431756 10.364996 9.635343 10.539098 43 H 2.931800 4.299632 4.260699 5.300781 5.285369 44 H 9.803784 8.154132 10.512509 8.987090 10.140362 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257945 3.317146 0.000000 34 H 9.859990 2.596389 1.778836 0.000000 35 H 8.288803 3.058564 4.272310 4.725600 0.000000 36 H 10.016824 2.494691 4.740905 4.534348 1.776170 37 H 9.103403 2.476315 4.895688 4.856779 1.774556 38 H 8.640478 4.034845 2.565177 3.477634 3.474085 39 H 10.479689 4.295681 4.508387 4.620572 3.509664 40 H 13.911388 4.513898 6.141294 4.680250 6.475761 41 H 12.960231 5.787054 6.573644 6.163893 5.544888 42 H 11.818375 4.753969 3.635549 2.542194 6.738435 43 H 6.625761 5.158463 4.667438 5.278375 5.935440 44 H 11.123771 6.907357 4.773283 5.187207 7.119063 45 H 4.584178 6.831620 6.000099 7.059235 6.641298 46 H 4.599205 5.581951 4.261131 5.806850 3.945477 47 H 2.674588 8.949796 7.729748 9.069304 8.158040 48 H 2.675619 8.054462 6.494124 8.154311 6.174978 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974375 4.811597 0.000000 39 H 3.131739 4.675455 2.403590 0.000000 40 H 4.990381 6.194769 6.024048 4.948079 0.000000 41 H 4.508958 6.276579 4.742868 2.495742 4.297129 42 H 6.247695 7.042037 4.524313 5.262426 4.303714 43 H 6.831712 5.626786 6.640840 8.315166 9.350498 44 H 7.181759 8.308142 3.714359 4.576911 6.810732 45 H 7.950997 6.659831 7.492066 9.290212 11.199505 46 H 5.617883 5.090055 4.205323 5.936279 9.431972 47 H 9.705040 8.495814 8.823670 10.718789 13.287667 48 H 7.919598 7.341592 6.292826 8.001158 11.855568 41 42 43 44 45 41 H 0.000000 42 H 6.050879 0.000000 43 H 10.459955 7.592923 0.000000 44 H 5.556138 4.165025 9.356873 0.000000 45 H 11.634944 9.349092 2.297749 10.327120 0.000000 46 H 8.420650 7.812042 4.764496 7.317548 4.293871 47 H 13.172277 11.218736 4.718793 11.484642 2.456187 48 H 10.454766 9.996608 6.316761 8.893040 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620046552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198605827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2282 1765. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000295 -0.000002732 -0.000001801 2 9 0.000000200 -0.000001809 -0.000000478 3 9 -0.000000133 0.000001435 0.000000124 4 8 -0.000000115 0.000001215 0.000000432 5 7 0.000000198 -0.000000833 0.000002351 6 7 0.000000262 -0.000000181 -0.000001153 7 7 -0.000000130 0.000000380 0.000002962 8 7 0.000000219 -0.000000494 0.000004287 9 7 -0.000000072 0.000001712 -0.000000126 10 6 0.000000048 0.000000126 0.000000017 11 6 -0.000000014 -0.000000271 -0.000001387 12 6 0.000000168 -0.000001004 0.000001114 13 6 -0.000000055 0.000000535 -0.000000068 14 6 -0.000000108 0.000000830 -0.000002484 15 6 0.000000022 -0.000001003 -0.000001293 16 6 -0.000000003 -0.000000531 0.000000109 17 6 -0.000000288 0.000001774 0.000000258 18 6 0.000000103 -0.000001140 -0.000001321 19 6 0.000000101 -0.000000182 -0.000000094 20 6 -0.000000288 0.000002134 0.000000362 21 6 0.000000172 -0.000001210 0.000003144 22 6 0.000000410 -0.000002482 -0.000001658 23 6 -0.000000230 0.000001204 -0.000000097 24 6 0.000000023 -0.000000573 -0.000001034 25 6 -0.000000135 0.000000334 0.000004343 26 6 0.000000192 -0.000001303 -0.000001384 27 6 -0.000000086 0.000000765 -0.000000525 28 6 0.000000080 -0.000000769 -0.000001104 29 6 -0.000000149 0.000001315 -0.000000135 30 6 0.000000094 0.000000680 -0.000000671 31 6 -0.000000570 0.000000967 -0.000000128 32 1 0.000000149 -0.000001088 -0.000001741 33 1 0.000000190 -0.000001134 0.000001271 34 1 0.000000243 -0.000002045 0.000000806 35 1 -0.000000231 0.000001699 -0.000002108 36 1 -0.000000189 0.000001354 -0.000002410 37 1 -0.000000116 0.000000569 -0.000003429 38 1 -0.000000235 0.000001370 0.000001473 39 1 -0.000000321 0.000002537 0.000000514 40 1 0.000000108 -0.000000986 -0.000000336 41 1 -0.000000431 0.000003167 0.000000526 42 1 0.000000339 -0.000002220 0.000002792 43 1 0.000000431 -0.000003336 -0.000001693 44 1 -0.000000122 0.000001184 0.000004975 45 1 0.000000311 -0.000002336 -0.000001836 46 1 -0.000000149 0.000001344 -0.000000212 47 1 0.000000155 -0.000001344 -0.000001374 48 1 -0.000000341 0.000002377 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001369 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 0.000000085 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 29 55 57 65 68 DE= -2.41D-11 DEPred=-5.80D-12 R= 4.15D+00 Trust test= 4.15D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00112 0.00282 0.00338 0.00407 0.00479 Eigenvalues --- 0.00603 0.00977 0.01165 0.01511 0.01656 Eigenvalues --- 0.01679 0.01872 0.02037 0.02055 0.02100 Eigenvalues --- 0.02126 0.02151 0.02179 0.02195 0.02206 Eigenvalues --- 0.02209 0.02211 0.02221 0.02241 0.02262 Eigenvalues --- 0.02277 0.02284 0.02312 0.02361 0.02481 Eigenvalues --- 0.02563 0.02764 0.02890 0.03772 0.03940 Eigenvalues --- 0.04937 0.05175 0.05535 0.05575 0.05626 Eigenvalues --- 0.05702 0.05905 0.06493 0.06681 0.07218 Eigenvalues --- 0.07962 0.08300 0.08402 0.09392 0.12268 Eigenvalues --- 0.13989 0.14586 0.15105 0.15904 0.15925 Eigenvalues --- 0.15996 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16046 0.16099 0.16133 0.16365 0.17034 Eigenvalues --- 0.17760 0.19287 0.21290 0.21809 0.22255 Eigenvalues --- 0.22703 0.22900 0.23028 0.23861 0.24114 Eigenvalues --- 0.24170 0.24525 0.24678 0.24947 0.24995 Eigenvalues --- 0.25168 0.25827 0.26065 0.26768 0.27292 Eigenvalues --- 0.28128 0.29592 0.29705 0.31295 0.32194 Eigenvalues --- 0.32486 0.33068 0.33984 0.34465 0.34554 Eigenvalues --- 0.34611 0.34714 0.34847 0.34987 0.35211 Eigenvalues --- 0.35482 0.35512 0.35551 0.35620 0.35672 Eigenvalues --- 0.35763 0.35784 0.36006 0.36054 0.36580 Eigenvalues --- 0.37502 0.40627 0.41328 0.42334 0.42693 Eigenvalues --- 0.43110 0.43583 0.44574 0.45817 0.46486 Eigenvalues --- 0.46604 0.46973 0.47373 0.47761 0.47822 Eigenvalues --- 0.47995 0.49651 0.50076 0.51374 0.52097 Eigenvalues --- 0.52549 0.53685 0.54742 0.56176 0.61248 Eigenvalues --- 0.63937 0.67627 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.89602641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15763 0.84237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94830 0.00000 -0.00000 0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 -0.00000 0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 -0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.740187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710302 2.595257 2 9 0 -3.549841 -0.978279 1.772312 3 9 0 -6.993174 -0.952014 -1.392067 4 8 0 -0.814880 0.230130 -1.271327 5 7 0 -2.110127 2.017346 0.699266 6 7 0 1.553256 -1.056709 0.251088 7 7 0 -1.842838 2.724453 -0.423145 8 7 0 -3.649961 3.570781 0.627779 9 7 0 8.624559 1.003957 -1.667045 10 6 0 -1.512285 -0.225087 -0.138756 11 6 0 -0.879969 -1.585508 0.283927 12 6 0 -1.358445 0.815105 0.998579 13 6 0 -2.998291 -0.432516 -0.467529 14 6 0 -0.816990 -2.562771 -0.894352 15 6 0 0.486864 -1.414886 0.895936 16 6 0 -3.943200 -0.794336 0.490838 17 6 0 -3.470589 -0.256757 -1.768121 18 6 0 2.655289 -0.987978 1.077174 19 6 0 -5.286948 -0.974774 0.214082 20 6 0 -4.810325 -0.427842 -2.099023 21 6 0 -3.193814 2.528138 1.301913 22 6 0 2.412471 -1.306111 2.384754 23 6 0 -5.696809 -0.783868 -1.096165 24 6 0 3.949639 -0.574727 0.501317 25 6 0 -2.793076 3.643557 -0.419514 26 6 0 5.148116 -0.723099 1.210048 27 6 0 3.983999 -0.018801 -0.783163 28 6 0 6.352233 -0.316802 0.657994 29 6 0 5.183039 0.388964 -1.346179 30 6 0 6.372932 0.242739 -0.624809 31 6 0 7.618211 0.663556 -1.201743 32 1 0 -1.533993 -2.002957 1.054630 33 1 0 -0.303042 1.077073 1.095239 34 1 0 -1.721754 0.427224 1.949177 35 1 0 -0.154809 -2.176407 -1.669811 36 1 0 -1.811685 -2.712793 -1.320767 37 1 0 -0.436233 -3.529542 -0.556763 38 1 0 -1.005262 1.178592 -1.369863 39 1 0 -2.756043 0.015023 -2.535244 40 1 0 -5.984593 -1.252128 0.993818 41 1 0 -5.164884 -0.289012 -3.112981 42 1 0 -3.601890 2.117676 2.214140 43 1 0 3.096823 -1.312750 3.220015 44 1 0 -2.862593 4.390578 -1.196841 45 1 0 5.149721 -1.170865 2.197689 46 1 0 3.056714 0.090651 -1.332924 47 1 0 7.276206 -0.436299 1.212127 48 1 0 5.202011 0.821192 -2.340192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603178 4.266616 6.291531 0.000000 5 N 5.071043 3.492560 6.085632 2.958893 0.000000 6 N 2.560267 5.325587 8.703584 3.095443 4.803234 7 N 5.961663 4.630780 6.401655 2.828031 1.353237 8 N 7.154696 4.691900 5.975996 4.775378 2.188460 9 N 9.349834 12.805251 15.742141 9.479367 11.039016 10 C 3.851524 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116447 6.370365 2.391567 3.829668 12 C 3.661393 2.935491 6.370876 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855183 14 C 3.922272 4.134029 6.402149 2.818229 5.018895 15 C 1.745966 4.153751 7.835826 3.016230 4.308510 16 C 5.231398 1.353050 3.587831 3.733784 3.362909 17 C 6.247529 3.614075 3.610181 2.745297 3.620829 18 C 2.535068 6.243953 9.959481 4.363635 5.646590 19 C 6.538400 2.333588 2.343382 4.863911 4.390943 20 C 7.394973 4.108410 2.353587 4.132988 4.593521 21 C 5.937409 3.555698 5.814131 4.190673 1.341071 22 C 1.716224 6.002643 10.141790 5.112998 5.860045 23 C 7.493170 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617118 11.111814 5.146912 6.593845 25 C 7.096603 5.170895 6.301266 4.036128 2.088695 26 C 4.708262 8.719846 12.419111 6.528643 7.775154 27 C 4.968186 8.013101 11.033584 4.830062 6.594077 28 C 6.082093 9.986507 13.516883 7.442373 8.778467 29 C 6.286816 9.373235 12.249917 6.000488 7.747628 30 C 6.761083 10.280978 13.441314 7.216840 8.767252 31 C 8.192488 11.673304 14.701662 8.444508 10.004356 32 H 2.777006 2.372483 6.073998 3.303616 4.076892 33 H 3.338416 3.901872 7.420360 2.565136 2.075202 34 H 3.336902 2.312709 6.391719 3.351554 2.059514 35 H 4.386458 4.980961 6.952662 2.527035 5.198400 36 H 4.789862 3.949286 5.472956 3.107549 5.152069 37 H 3.830237 4.650601 7.094706 3.845662 5.928533 38 H 5.213106 4.582602 6.355711 0.972386 2.491090 39 H 6.453393 4.491303 4.493917 2.326343 3.858570 40 H 6.945155 2.570809 2.607633 5.835573 5.078160 41 H 8.347629 5.191295 2.596876 4.752235 5.402227 42 H 5.814299 3.127756 5.824820 4.845487 2.128442 43 H 2.453391 6.810717 11.099976 6.152565 6.675031 44 H 8.044153 6.173557 6.755967 4.637672 3.129481 45 H 4.442692 8.712085 12.664286 7.040832 8.069408 46 H 4.894770 7.377783 10.104004 3.874595 5.876921 47 H 6.784172 10.854071 14.514234 8.489837 9.715279 48 H 7.107574 9.835940 12.359844 6.139609 8.008524 6 7 8 9 10 6 N 0.000000 7 N 5.126912 0.000000 8 N 6.973452 2.255307 0.000000 9 N 7.611104 10.680533 12.748280 0.000000 10 C 3.200174 2.981599 4.423330 10.324816 0.000000 11 C 2.490238 4.472453 5.863311 10.042294 1.558599 12 C 3.541247 2.429310 3.603095 10.334485 1.548933 13 C 4.650011 3.362067 4.201281 11.772550 1.536012 14 C 3.032873 5.406399 6.925538 10.122324 2.553259 15 C 1.296654 4.929667 6.483989 8.868019 2.546135 16 C 5.507935 4.198663 4.377099 12.877845 2.574836 17 C 5.473220 3.653238 4.519132 12.161094 2.547703 18 C 1.378992 6.022146 7.793614 6.865182 4.407851 19 C 6.840795 5.094334 4.849015 14.176884 3.864532 20 C 6.812756 4.642361 4.977035 13.517868 3.841982 21 C 6.040698 2.199888 1.322737 12.280545 3.533174 22 C 2.313651 6.499030 7.976473 7.768109 4.789616 23 C 7.379226 5.254937 5.111216 14.443815 4.328870 24 C 2.457148 6.729934 8.657665 5.389704 5.510404 25 C 6.436832 1.322013 1.355127 11.785000 4.084808 26 C 3.735494 7.964067 9.807273 4.831774 6.813826 27 C 2.838211 6.450355 8.552964 4.833434 5.537774 28 C 4.872701 8.807796 10.731174 3.509085 7.905305 29 C 4.220966 7.461195 9.593870 3.510731 6.830980 30 C 5.068041 8.584780 10.635001 2.595290 7.914023 31 C 6.469445 9.714163 11.780103 1.159790 9.235019 32 H 3.327487 4.962621 5.977129 10.938246 2.141369 33 H 2.951518 2.718515 4.199877 9.345460 2.163476 34 H 3.976336 3.304518 3.917401 10.975239 2.197464 35 H 2.803758 5.331234 7.108107 9.337667 2.827459 36 H 4.066468 5.510929 6.830768 11.083742 2.770464 37 H 3.274995 6.411619 7.883260 10.192316 3.500292 38 H 3.764315 1.996871 4.087490 9.635988 1.934687 39 H 5.242357 3.554703 4.842232 11.456433 2.710672 40 H 7.576872 5.913977 5.370749 15.019901 4.726423 41 H 7.552464 5.229931 5.584467 13.925201 4.710794 42 H 6.364419 3.227649 2.151829 12.875948 3.923150 43 H 3.355993 7.346555 8.722824 7.733457 5.805878 44 H 7.160248 2.101066 2.149709 11.985198 4.924149 45 H 4.091069 8.422479 10.118410 5.633872 7.122906 46 H 2.466965 5.636508 7.806097 5.652138 4.733020 47 H 5.836152 9.788842 11.652437 3.490276 8.894215 48 H 4.853314 7.545023 9.732754 3.492902 7.143024 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849585 4.491621 17 C 3.561993 3.642069 1.394810 3.622535 4.909164 18 C 3.672101 4.400834 5.887071 4.292273 2.217468 19 C 4.449646 4.387737 2.448794 4.871436 5.830569 20 C 4.739867 4.801617 2.438290 4.685710 6.164758 21 C 4.828278 2.528849 3.454653 6.032432 5.409219 22 C 3.915571 4.543220 6.178594 4.770864 2.436467 23 C 5.074370 5.076029 2.792961 5.197871 6.527210 24 C 4.939033 5.509506 7.016596 5.349856 3.585025 25 C 5.612302 3.474089 4.081517 6.530612 6.170596 26 C 6.159485 6.689254 8.322418 6.587517 4.722764 27 C 5.220290 5.693128 7.001653 5.434486 4.122909 28 C 7.352161 7.800754 9.418730 7.671500 5.972014 29 C 6.581477 6.962075 8.269281 6.702032 5.507723 30 C 7.534777 7.920681 9.396836 7.722598 6.301284 31 C 8.915412 9.243632 10.698157 9.036387 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062790 35 H 2.166128 4.185473 3.545706 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422060 2.716991 3.776157 3.753187 39 H 3.745541 3.883466 2.129417 3.619043 4.932959 40 H 5.164521 5.067023 3.424223 5.655713 6.474243 41 H 5.619643 5.710777 3.422446 5.384838 7.020062 42 H 4.984792 2.864843 3.749555 6.270964 5.561885 43 H 4.950746 5.414052 7.177967 5.814508 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021538 45 H 6.339682 6.909281 8.604571 6.862926 4.847302 46 H 4.573969 5.045232 6.138868 4.715780 3.720025 47 H 8.288873 8.727474 10.410886 8.628960 6.866788 48 H 7.047601 7.361183 8.504328 7.054788 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501179 4.154197 6.828293 4.223148 4.787201 22 C 6.651570 7.277218 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766031 1.475713 9.249707 9.138945 25 C 4.674015 4.182130 7.305879 5.286759 4.844206 26 C 9.119998 9.130664 2.510379 10.485507 10.497984 27 C 8.066289 7.523140 2.483068 9.373305 8.901625 28 C 10.307857 10.118175 3.780686 11.666213 11.498529 29 C 9.384192 8.687937 3.762728 10.673089 10.054912 30 C 10.427981 9.922276 4.269928 11.753250 11.299922 31 C 11.775250 11.141330 5.705403 13.085558 12.508588 32 H 2.753707 3.842855 4.310542 3.980999 4.812573 33 H 4.137417 4.473397 3.607836 5.461303 5.725703 34 H 2.924686 4.164680 4.682060 4.205564 5.163171 35 H 4.574979 3.832639 4.105476 5.597484 4.991546 36 H 3.392011 2.997365 5.355274 4.177789 3.849483 37 H 4.569205 4.624481 4.322824 5.536288 5.579587 38 H 3.998267 2.880395 4.907305 5.047644 4.194140 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400894 4.638273 7.077434 4.050049 5.152024 43 H 7.568295 8.314296 2.211832 8.912771 9.570695 44 H 5.558714 4.721625 8.034116 6.054354 5.274918 45 H 9.259391 9.532732 2.740656 10.625310 10.872733 46 H 7.287531 6.551013 2.670796 8.552489 7.921240 47 H 11.248267 11.153820 4.655689 12.614234 12.531880 48 H 9.708736 8.758038 4.630041 10.943860 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794282 8.840246 0.000000 24 C 7.829282 2.538728 9.780064 0.000000 25 C 2.089990 7.711086 5.337753 8.006626 0.000000 26 C 8.953590 3.033742 11.087592 1.400236 9.207914 27 C 7.896546 3.763318 9.716035 1.400044 7.711929 28 C 9.981750 4.413859 12.185017 2.421473 10.024078 29 C 9.042130 4.946633 10.945735 2.421408 8.664265 30 C 10.022871 5.209765 12.122490 2.794416 9.778723 31 C 11.253660 6.621350 13.393877 4.229915 10.857587 32 H 4.831871 4.222488 4.841604 5.693524 5.970050 33 H 3.241122 3.836199 6.112125 4.600705 3.883501 34 H 2.645704 4.503997 5.151885 5.938426 4.135604 35 H 6.340303 4.877277 5.742996 4.911789 6.511197 36 H 6.021302 5.792506 4.343430 6.409693 6.494502 37 H 6.910458 4.659537 5.958468 5.393175 7.551616 38 H 3.708022 5.652591 5.092816 5.579112 3.189905 39 H 4.607729 7.257086 3.370056 7.384760 4.200469 40 H 4.708904 8.511656 2.161045 9.969473 6.012572 41 H 5.595779 9.416787 2.143682 9.809144 5.324034 42 H 1.080353 6.922714 4.875014 8.198073 3.149385 43 H 7.616013 1.079835 9.810051 2.943347 8.514814 44 H 3.134033 8.550227 5.900661 8.599099 1.080329 45 H 9.170584 2.746966 11.342242 2.161771 9.649685 46 H 7.207831 4.023322 8.800284 2.145806 6.904890 47 H 10.881970 5.078144 13.181356 3.404476 10.986260 48 H 9.309591 5.884901 11.086393 3.404585 8.693455 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074218 7.523542 8.389466 33 H 5.741857 4.807083 6.813718 6.044096 6.944301 34 H 7.004617 6.341942 8.210359 7.650947 8.496080 35 H 6.206988 4.750909 7.156703 5.931145 7.039581 36 H 7.668294 6.413779 8.735320 7.651647 8.729690 37 H 6.494821 5.649337 7.607930 6.895947 7.784566 38 H 6.938042 5.164367 7.776962 6.238520 7.474535 39 H 8.777685 6.964129 9.657513 8.036337 9.329512 40 H 11.147369 10.200567 12.376788 11.527565 12.552410 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254232 8.431730 10.364981 9.635315 10.539075 43 H 2.931801 4.299630 4.260699 5.300779 5.285368 44 H 9.803788 8.154114 10.512510 8.987069 10.140351 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257928 3.317148 0.000000 34 H 9.859975 2.596391 1.778836 0.000000 35 H 8.288807 3.058564 4.272307 4.725599 0.000000 36 H 10.016828 2.494692 4.740903 4.534349 1.776170 37 H 9.103414 2.476313 4.895687 4.856779 1.774556 38 H 8.640475 4.034845 2.565179 3.477634 3.474084 39 H 10.479693 4.295677 4.508388 4.620573 3.509667 40 H 13.911384 4.513898 6.141293 4.680249 6.475769 41 H 12.960236 5.787051 6.573645 6.163893 5.544894 42 H 11.818350 4.753975 3.635546 2.542193 6.738442 43 H 6.625759 5.158463 4.667441 5.278373 5.935437 44 H 11.123757 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000104 7.059236 6.641288 46 H 4.599205 5.581953 4.261099 5.806826 3.945495 47 H 2.674588 8.949795 7.729745 9.069300 8.158034 48 H 2.675619 8.054464 6.494095 8.154288 6.174993 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131732 4.675452 2.403589 0.000000 40 H 4.990391 6.194773 6.024046 4.948079 0.000000 41 H 4.508956 6.276578 4.742866 2.495743 4.297129 42 H 6.247706 7.042043 4.524316 5.262438 4.303724 43 H 6.831711 5.626785 6.640848 8.315168 9.350494 44 H 7.181757 8.308142 3.714360 4.576915 6.810727 45 H 7.950990 6.659823 7.492075 9.290214 11.199502 46 H 5.617896 5.090079 4.205310 5.936281 9.431968 47 H 9.705037 8.495813 8.823676 10.718792 13.287664 48 H 7.919609 7.341615 6.292814 8.001161 11.855564 41 42 43 44 45 41 H 0.000000 42 H 6.050894 0.000000 43 H 10.459956 7.592915 0.000000 44 H 5.556140 4.165025 9.356880 0.000000 45 H 11.634945 9.349089 2.297754 10.327132 0.000000 46 H 8.420654 7.812011 4.764493 7.317520 4.293871 47 H 13.172280 11.218725 4.718795 11.484647 2.456188 48 H 10.454772 9.996574 6.316758 8.893009 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620856582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199415960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3656 2928. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2816 2623. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000361 -0.000002689 -0.000001759 2 9 0.000000241 -0.000001826 -0.000000414 3 9 -0.000000196 0.000001440 0.000000087 4 8 -0.000000147 0.000001280 0.000000473 5 7 0.000000120 -0.000000752 0.000002461 6 7 -0.000000032 -0.000000291 -0.000001182 7 7 -0.000000021 0.000000378 0.000003165 8 7 0.000000097 -0.000000651 0.000004249 9 7 -0.000000201 0.000001625 -0.000000085 10 6 -0.000000046 0.000000130 0.000000067 11 6 0.000000016 -0.000000314 -0.000001393 12 6 0.000000149 -0.000001011 0.000001102 13 6 -0.000000096 0.000000475 0.000000099 14 6 -0.000000137 0.000000899 -0.000002404 15 6 0.000000155 -0.000000932 -0.000001464 16 6 0.000000064 -0.000000479 -0.000000231 17 6 -0.000000226 0.000001803 0.000000341 18 6 0.000000139 -0.000001136 -0.000001284 19 6 0.000000065 -0.000000206 -0.000000152 20 6 -0.000000291 0.000002153 0.000000319 21 6 0.000000231 -0.000001327 0.000003084 22 6 0.000000334 -0.000002500 -0.000001547 23 6 -0.000000168 0.000001134 0.000000104 24 6 0.000000072 -0.000000558 -0.000001046 25 6 -0.000000053 0.000000471 0.000004212 26 6 0.000000216 -0.000001299 -0.000001332 27 6 -0.000000104 0.000000767 -0.000000531 28 6 0.000000099 -0.000000718 -0.000001146 29 6 -0.000000143 0.000001300 -0.000000201 30 6 -0.000000059 0.000000579 -0.000000556 31 6 -0.000000234 0.000001124 -0.000000258 32 1 0.000000142 -0.000001094 -0.000001745 33 1 0.000000159 -0.000001139 0.000001242 34 1 0.000000282 -0.000001997 0.000000759 35 1 -0.000000242 0.000001680 -0.000002108 36 1 -0.000000190 0.000001339 -0.000002418 37 1 -0.000000097 0.000000550 -0.000003452 38 1 -0.000000186 0.000001380 0.000001434 39 1 -0.000000356 0.000002574 0.000000493 40 1 0.000000131 -0.000000997 -0.000000354 41 1 -0.000000435 0.000003189 0.000000508 42 1 0.000000330 -0.000002256 0.000002752 43 1 0.000000447 -0.000003336 -0.000001679 44 1 -0.000000131 0.000001217 0.000004976 45 1 0.000000295 -0.000002296 -0.000001811 46 1 -0.000000183 0.000001304 -0.000000233 47 1 0.000000155 -0.000001308 -0.000001358 48 1 -0.000000326 0.000002321 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 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 29 57 69 DE= 7.28D-12 DEPred=-2.74D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00277 0.00345 0.00377 0.00483 Eigenvalues --- 0.00605 0.00980 0.01169 0.01512 0.01639 Eigenvalues --- 0.01677 0.01863 0.02025 0.02054 0.02100 Eigenvalues --- 0.02119 0.02152 0.02180 0.02195 0.02205 Eigenvalues --- 0.02207 0.02210 0.02217 0.02239 0.02263 Eigenvalues --- 0.02276 0.02284 0.02315 0.02344 0.02475 Eigenvalues --- 0.02547 0.02737 0.02883 0.03792 0.03930 Eigenvalues --- 0.04931 0.05136 0.05547 0.05581 0.05630 Eigenvalues --- 0.05722 0.05880 0.06481 0.06696 0.06920 Eigenvalues --- 0.07927 0.08275 0.08359 0.09407 0.12189 Eigenvalues --- 0.13854 0.14473 0.15084 0.15878 0.15919 Eigenvalues --- 0.15995 0.16004 0.16004 0.16008 0.16018 Eigenvalues --- 0.16055 0.16125 0.16135 0.16345 0.16874 Eigenvalues --- 0.17715 0.19230 0.21043 0.21780 0.22068 Eigenvalues --- 0.22718 0.22770 0.22956 0.23757 0.24124 Eigenvalues --- 0.24155 0.24561 0.24672 0.24944 0.25063 Eigenvalues --- 0.25156 0.25820 0.26041 0.26741 0.27369 Eigenvalues --- 0.28022 0.29529 0.29682 0.31237 0.32113 Eigenvalues --- 0.32511 0.33114 0.33879 0.34454 0.34545 Eigenvalues --- 0.34609 0.34688 0.34834 0.34873 0.35135 Eigenvalues --- 0.35480 0.35506 0.35535 0.35625 0.35668 Eigenvalues --- 0.35750 0.35784 0.35995 0.36053 0.36538 Eigenvalues --- 0.37179 0.40640 0.41538 0.42221 0.42680 Eigenvalues --- 0.43241 0.43496 0.44440 0.45783 0.46422 Eigenvalues --- 0.46565 0.46803 0.47511 0.47741 0.47845 Eigenvalues --- 0.47940 0.49315 0.49926 0.51390 0.52002 Eigenvalues --- 0.52646 0.53591 0.54750 0.56101 0.61308 Eigenvalues --- 0.63685 0.67505 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.77794069D-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: 0.86387 0.13613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 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 0.000006 0.000004 NO Predicted change in Energy=-3.155489D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710313 2.595254 2 9 0 -3.549842 -0.978273 1.772313 3 9 0 -6.993175 -0.952012 -1.392065 4 8 0 -0.814880 0.230127 -1.271329 5 7 0 -2.110123 2.017346 0.699264 6 7 0 1.553254 -1.056710 0.251088 7 7 0 -1.842836 2.724451 -0.423149 8 7 0 -3.649952 3.570786 0.627782 9 7 0 8.624555 1.003966 -1.667042 10 6 0 -1.512284 -0.225089 -0.138757 11 6 0 -0.879970 -1.585511 0.283925 12 6 0 -1.358442 0.815104 0.998576 13 6 0 -2.998291 -0.432515 -0.467530 14 6 0 -0.816991 -2.562773 -0.894355 15 6 0 0.486863 -1.414890 0.895935 16 6 0 -3.943201 -0.794332 0.490838 17 6 0 -3.470589 -0.256760 -1.768121 18 6 0 2.655287 -0.987981 1.077173 19 6 0 -5.286949 -0.974769 0.214084 20 6 0 -4.810326 -0.427845 -2.099022 21 6 0 -3.193806 2.528142 1.301916 22 6 0 2.412470 -1.306121 2.384752 23 6 0 -5.696810 -0.783866 -1.096164 24 6 0 3.949637 -0.574728 0.501318 25 6 0 -2.793071 3.643558 -0.419514 26 6 0 5.148113 -0.723093 1.210051 27 6 0 3.983997 -0.018805 -0.783163 28 6 0 6.352230 -0.316793 0.657997 29 6 0 5.183036 0.388963 -1.346179 30 6 0 6.372929 0.242744 -0.624807 31 6 0 7.618208 0.663564 -1.201741 32 1 0 -1.533995 -2.002958 1.054627 33 1 0 -0.303038 1.077070 1.095235 34 1 0 -1.721750 0.427224 1.949175 35 1 0 -0.154810 -2.176409 -1.669813 36 1 0 -1.811686 -2.712794 -1.320769 37 1 0 -0.436235 -3.529544 -0.556765 38 1 0 -1.005263 1.178589 -1.369867 39 1 0 -2.756043 0.015017 -2.535245 40 1 0 -5.984594 -1.252121 0.993821 41 1 0 -5.164884 -0.289016 -3.112981 42 1 0 -3.601879 2.117682 2.214145 43 1 0 3.096822 -1.312763 3.220014 44 1 0 -2.862590 4.390578 -1.196841 45 1 0 5.149719 -1.170854 2.197694 46 1 0 3.056713 0.090642 -1.332926 47 1 0 7.276202 -0.436285 1.212133 48 1 0 5.202009 0.821187 -2.340193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603181 4.266616 6.291531 0.000000 5 N 5.071048 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325586 8.703583 3.095442 4.803229 7 N 5.961669 4.630776 6.401654 2.828030 1.353237 8 N 7.154700 4.691899 5.976004 4.775381 2.188460 9 N 9.349835 12.805248 15.742139 9.479364 11.039006 10 C 3.851526 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116449 6.370364 2.391567 3.829668 12 C 3.661398 2.935490 6.370878 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922270 4.134033 6.402149 2.818228 5.018895 15 C 1.745966 4.153752 7.835826 3.016231 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362908 17 C 6.247529 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243952 9.959481 4.363636 5.646587 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937413 3.555697 5.814139 4.190674 1.341070 22 C 1.716224 6.002643 10.141790 5.113001 5.860047 23 C 7.493170 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617116 11.111813 5.146911 6.593840 25 C 7.096609 5.170892 6.301269 4.036129 2.088695 26 C 4.708263 8.719844 12.419110 6.528642 7.775146 27 C 4.968187 8.013099 11.033582 4.830061 6.594073 28 C 6.082094 9.986504 13.516881 7.442371 8.778457 29 C 6.286816 9.373232 12.249916 6.000485 7.747621 30 C 6.761084 10.280975 13.441312 7.216838 8.767243 31 C 8.192488 11.673301 14.701660 8.444505 10.004347 32 H 2.777006 2.372486 6.073997 3.303615 4.076893 33 H 3.338422 3.901872 7.420361 2.565135 2.075202 34 H 3.336905 2.312709 6.391721 3.351554 2.059514 35 H 4.386456 4.980964 6.952664 2.527034 5.198400 36 H 4.789860 3.949291 5.472957 3.107548 5.152070 37 H 3.830233 4.650606 7.094707 3.845661 5.928533 38 H 5.213111 4.582601 6.355710 0.972386 2.491090 39 H 6.453393 4.491303 4.493917 2.326343 3.858573 40 H 6.945155 2.570809 2.607633 5.835573 5.078159 41 H 8.347629 5.191295 2.596876 4.752235 5.402230 42 H 5.814301 3.127757 5.824831 4.845488 2.128442 43 H 2.453391 6.810717 11.099975 6.152568 6.675034 44 H 8.044160 6.173553 6.755969 4.637673 3.129481 45 H 4.442692 8.712083 12.664285 7.040831 8.069400 46 H 4.894770 7.377781 10.104003 3.874594 5.876919 47 H 6.784172 10.854067 14.514233 8.489835 9.715268 48 H 7.107574 9.835937 12.359842 6.139607 8.008518 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973447 2.255306 0.000000 9 N 7.611104 10.680525 12.748267 0.000000 10 C 3.200172 2.981598 4.423332 10.324812 0.000000 11 C 2.490238 4.472453 5.863312 10.042293 1.558599 12 C 3.541242 2.429310 3.603095 10.334477 1.548933 13 C 4.650010 3.362065 4.201284 11.772547 1.536012 14 C 3.032875 5.406397 6.925541 10.122325 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546135 16 C 5.507934 4.198659 4.377100 12.877842 2.574836 17 C 5.473219 3.653238 4.519141 12.161092 2.547703 18 C 1.378992 6.022145 7.793610 6.865182 4.407851 19 C 6.840794 5.094331 4.849018 14.176882 3.864532 20 C 6.812755 4.642361 4.977045 13.517866 3.841982 21 C 6.040693 2.199887 1.322737 12.280532 3.533176 22 C 2.313651 6.499034 7.976473 7.768110 4.789617 23 C 7.379225 5.254936 5.111224 14.443813 4.328870 24 C 2.457148 6.729931 8.657657 5.389704 5.510402 25 C 6.436829 1.322013 1.355127 11.784989 4.084809 26 C 3.735495 7.964061 9.807262 4.831774 6.813823 27 C 2.838209 6.450352 8.552959 4.833434 5.537772 28 C 4.872702 8.807789 10.731161 3.509084 7.905303 29 C 4.220965 7.461191 9.593863 3.510731 6.830977 30 C 5.068041 8.584774 10.634989 2.595290 7.914020 31 C 6.469445 9.714155 11.780090 1.159790 9.235016 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951512 2.718516 4.199876 9.345450 2.163476 34 H 3.976331 3.304518 3.917400 10.975230 2.197464 35 H 2.803760 5.331232 7.108109 9.337668 2.827458 36 H 4.066469 5.510928 6.830772 11.083742 2.770464 37 H 3.274997 6.411617 7.883262 10.192318 3.500292 38 H 3.764314 1.996871 4.087492 9.635984 1.934687 39 H 5.242356 3.554706 4.842242 11.456431 2.710672 40 H 7.576872 5.913974 5.370751 15.019898 4.726423 41 H 7.552463 5.229932 5.584479 13.925200 4.710794 42 H 6.364413 3.227649 2.151829 12.875933 3.923153 43 H 3.355993 7.346561 8.722825 7.733458 5.805880 44 H 7.160246 2.101066 2.149709 11.985188 4.924149 45 H 4.091071 8.422472 10.118398 5.633872 7.122904 46 H 2.466963 5.636508 7.806096 5.652138 4.733018 47 H 5.836152 9.788833 11.652422 3.490276 8.894212 48 H 4.853313 7.545019 9.732748 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849588 4.491621 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400831 5.887071 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871439 5.830569 20 C 4.739866 4.801619 2.438290 4.685709 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409218 22 C 3.915571 4.543220 6.178595 4.770863 2.436467 23 C 5.074370 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509501 7.016595 5.349857 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159485 6.689247 8.322417 6.587520 4.722765 27 C 5.220289 5.693123 7.001652 5.434485 4.122908 28 C 7.352162 7.800746 9.418728 7.671503 5.972015 29 C 6.581476 6.962069 8.269278 6.702031 5.507722 30 C 7.534776 7.920673 9.396834 7.722599 6.301284 31 C 8.915411 9.243624 10.698154 9.036388 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179841 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062788 35 H 2.166127 4.185472 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164522 5.067023 3.424223 5.655717 6.474243 41 H 5.619641 5.710779 3.422446 5.384835 7.020060 42 H 4.984794 2.864843 3.749560 6.270967 5.561884 43 H 4.950746 5.414054 7.177968 5.814507 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021539 45 H 6.339684 6.909274 8.604570 6.862931 4.847304 46 H 4.573966 5.045229 6.138866 4.715776 3.720024 47 H 8.288874 8.727466 10.410884 8.628964 6.866788 48 H 7.047599 7.361177 8.504326 7.054785 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154205 6.828288 4.223152 4.787209 22 C 6.651570 7.277218 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895899 7.766030 1.475713 9.249706 9.138944 25 C 4.674014 4.182135 7.305877 5.286759 4.844211 26 C 9.119996 9.130663 2.510379 10.485505 10.497983 27 C 8.066287 7.523139 2.483068 9.373303 8.901624 28 C 10.307855 10.118173 3.780686 11.666211 11.498528 29 C 9.384190 8.687936 3.762728 10.673086 10.054911 30 C 10.427978 9.922274 4.269928 11.753248 11.299920 31 C 11.775247 11.141328 5.705403 13.085555 12.508586 32 H 2.753708 3.842853 4.310542 3.980999 4.812570 33 H 4.137417 4.473398 3.607832 5.461304 5.725704 34 H 2.924686 4.164681 4.682056 4.205564 5.163172 35 H 4.574981 3.832638 4.105477 5.597487 4.991546 36 H 3.392015 2.997363 5.355274 4.177793 3.849482 37 H 4.569208 4.624479 4.322824 5.536291 5.579585 38 H 3.998265 2.880394 4.907307 5.047642 4.194139 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400899 4.638282 7.077427 4.050057 5.152035 43 H 7.568295 8.314297 2.211832 8.912770 9.570696 44 H 5.558712 4.721628 8.034116 6.054352 5.274922 45 H 9.259390 9.532731 2.740656 10.625309 10.872733 46 H 7.287530 6.551012 2.670796 8.552487 7.921239 47 H 11.248265 11.153819 4.655689 12.614232 12.531879 48 H 9.708733 8.758036 4.630041 10.943858 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829274 2.538729 9.780063 0.000000 25 C 2.089990 7.711088 5.337756 8.006621 0.000000 26 C 8.953579 3.033742 11.087591 1.400236 9.207906 27 C 7.896540 3.763318 9.716034 1.400044 7.711925 28 C 9.981737 4.413860 12.185015 2.421473 10.024068 29 C 9.042122 4.946634 10.945734 2.421408 8.664259 30 C 10.022860 5.209766 12.122488 2.794416 9.778714 31 C 11.253647 6.621351 13.393875 4.229915 10.857577 32 H 4.831873 4.222488 4.841603 5.693524 5.970051 33 H 3.241120 3.836201 6.112126 4.600698 3.883502 34 H 2.645704 4.503997 5.151886 5.938420 4.135604 35 H 6.340305 4.877276 5.742997 4.911790 6.511197 36 H 6.021307 5.792505 4.343431 6.409694 6.494504 37 H 6.910460 4.659534 5.958469 5.393177 7.551616 38 H 3.708023 5.652596 5.092814 5.579111 3.189906 39 H 4.607737 7.257087 3.370056 7.384759 4.200476 40 H 4.708907 8.511656 2.161045 9.969472 6.012570 41 H 5.595789 9.416787 2.143682 9.809143 5.324040 42 H 1.080353 6.922711 4.875024 8.198063 3.149385 43 H 7.616013 1.079835 9.810050 2.943348 8.514818 44 H 3.134033 8.550231 5.900662 8.599095 1.080329 45 H 9.170572 2.746965 11.342241 2.161771 9.649676 46 H 7.207828 4.023323 8.800283 2.145806 6.904890 47 H 10.881955 5.078143 13.181354 3.404476 10.986248 48 H 9.309584 5.884902 11.086391 3.404585 8.693451 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389466 33 H 5.741848 4.807077 6.813709 6.044089 6.944292 34 H 7.004609 6.341937 8.210350 7.650941 8.496073 35 H 6.206991 4.750908 7.156706 5.931144 7.039582 36 H 7.668297 6.413778 8.735323 7.651646 8.729691 37 H 6.494826 5.649336 7.607935 6.895947 7.784568 38 H 6.938040 5.164367 7.776959 6.238518 7.474533 39 H 8.777684 6.964128 9.657512 8.036336 9.329511 40 H 11.147367 10.200566 12.376786 11.527563 12.552408 41 H 11.190842 9.444739 12.118786 10.519539 11.815030 42 H 9.254219 8.431722 10.364967 9.635305 10.539062 43 H 2.931801 4.299632 4.260700 5.300781 5.285369 44 H 9.803781 8.154111 10.512500 8.987064 10.140344 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257919 3.317149 0.000000 34 H 9.859966 2.596392 1.778836 0.000000 35 H 8.288808 3.058564 4.272305 4.725598 0.000000 36 H 10.016829 2.494692 4.740903 4.534351 1.776170 37 H 9.103417 2.476314 4.895686 4.856779 1.774556 38 H 8.640472 4.034845 2.565180 3.477635 3.474083 39 H 10.479691 4.295674 4.508389 4.620574 3.509664 40 H 13.911382 4.513899 6.141293 4.680250 6.475773 41 H 12.960235 5.787047 6.573646 6.163895 5.544893 42 H 11.818336 4.753977 3.635544 2.542192 6.738444 43 H 6.625761 5.158463 4.667445 5.278373 5.935436 44 H 11.123748 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831620 6.000095 7.059228 6.641293 46 H 4.599205 5.581951 4.261096 5.806822 3.945490 47 H 2.674588 8.949796 7.729735 9.069290 8.158038 48 H 2.675619 8.054462 6.494089 8.154283 6.174990 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811595 0.000000 39 H 3.131727 4.675448 2.403589 0.000000 40 H 4.990395 6.194777 6.024044 4.948079 0.000000 41 H 4.508953 6.276575 4.742865 2.495743 4.297129 42 H 6.247712 7.042046 4.524317 5.262447 4.303730 43 H 6.831709 5.626782 6.640854 8.315169 9.350494 44 H 7.181758 8.308143 3.714361 4.576922 6.810724 45 H 7.950995 6.659830 7.492074 9.290214 11.199501 46 H 5.617892 5.090075 4.205311 5.936280 9.431966 47 H 9.705040 8.495819 8.823673 10.718791 13.287662 48 H 7.919607 7.341613 6.292812 8.001159 11.855561 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459956 7.592913 0.000000 44 H 5.556146 4.165025 9.356885 0.000000 45 H 11.634945 9.349075 2.297751 10.327124 0.000000 46 H 8.420653 7.812007 4.764496 7.317521 4.293871 47 H 13.172279 11.218708 4.718794 11.484636 2.456187 48 H 10.454771 9.996566 6.316760 8.893006 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620890802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199450286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2047 95. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000340 -0.000002627 -0.000001749 2 9 0.000000256 -0.000001821 -0.000000410 3 9 -0.000000229 0.000001441 0.000000079 4 8 -0.000000172 0.000001274 0.000000403 5 7 0.000000069 -0.000000713 0.000002501 6 7 -0.000000047 -0.000000374 -0.000001238 7 7 0.000000137 0.000000472 0.000003209 8 7 0.000000044 -0.000000704 0.000004229 9 7 -0.000000192 0.000001612 -0.000000084 10 6 -0.000000047 0.000000154 0.000000098 11 6 0.000000045 -0.000000355 -0.000001364 12 6 0.000000124 -0.000001020 0.000001094 13 6 -0.000000091 0.000000427 0.000000085 14 6 -0.000000156 0.000000888 -0.000002429 15 6 0.000000190 -0.000000894 -0.000001432 16 6 0.000000081 -0.000000508 -0.000000244 17 6 -0.000000229 0.000001824 0.000000341 18 6 0.000000074 -0.000001191 -0.000001305 19 6 0.000000053 -0.000000229 -0.000000157 20 6 -0.000000302 0.000002180 0.000000309 21 6 0.000000215 -0.000001370 0.000003051 22 6 0.000000309 -0.000002452 -0.000001475 23 6 -0.000000115 0.000001128 0.000000120 24 6 0.000000104 -0.000000550 -0.000001020 25 6 -0.000000084 0.000000429 0.000004232 26 6 0.000000288 -0.000001331 -0.000001304 27 6 -0.000000100 0.000000843 -0.000000606 28 6 0.000000108 -0.000000750 -0.000001196 29 6 -0.000000109 0.000001339 -0.000000175 30 6 -0.000000044 0.000000578 -0.000000563 31 6 -0.000000318 0.000001109 -0.000000230 32 1 0.000000151 -0.000001085 -0.000001750 33 1 0.000000155 -0.000001137 0.000001239 34 1 0.000000283 -0.000001995 0.000000778 35 1 -0.000000246 0.000001671 -0.000002106 36 1 -0.000000191 0.000001341 -0.000002416 37 1 -0.000000106 0.000000556 -0.000003451 38 1 -0.000000161 0.000001391 0.000001435 39 1 -0.000000347 0.000002610 0.000000501 40 1 0.000000137 -0.000001014 -0.000000347 41 1 -0.000000438 0.000003206 0.000000507 42 1 0.000000313 -0.000002248 0.000002731 43 1 0.000000458 -0.000003320 -0.000001675 44 1 -0.000000125 0.000001214 0.000004979 45 1 0.000000294 -0.000002337 -0.000001836 46 1 -0.000000188 0.000001345 -0.000000219 47 1 0.000000152 -0.000001355 -0.000001366 48 1 -0.000000343 0.000002350 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000064 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 19 29 55 57 70 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00207 0.00279 0.00387 0.00436 0.00469 Eigenvalues --- 0.00639 0.00969 0.01151 0.01516 0.01655 Eigenvalues --- 0.01695 0.01868 0.02039 0.02057 0.02100 Eigenvalues --- 0.02118 0.02151 0.02179 0.02195 0.02206 Eigenvalues --- 0.02209 0.02210 0.02217 0.02238 0.02263 Eigenvalues --- 0.02276 0.02284 0.02316 0.02361 0.02467 Eigenvalues --- 0.02540 0.02742 0.02987 0.03764 0.03930 Eigenvalues --- 0.04956 0.05220 0.05553 0.05596 0.05634 Eigenvalues --- 0.05721 0.05862 0.06496 0.06695 0.06952 Eigenvalues --- 0.07953 0.08288 0.08376 0.09398 0.12230 Eigenvalues --- 0.13855 0.14706 0.15105 0.15866 0.15911 Eigenvalues --- 0.15992 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16059 0.16122 0.16140 0.16316 0.16905 Eigenvalues --- 0.17776 0.19330 0.21045 0.21891 0.22209 Eigenvalues --- 0.22759 0.22830 0.22993 0.23825 0.24089 Eigenvalues --- 0.24173 0.24591 0.24661 0.24945 0.25061 Eigenvalues --- 0.25156 0.25821 0.26047 0.26798 0.27301 Eigenvalues --- 0.28266 0.29406 0.29753 0.31385 0.32090 Eigenvalues --- 0.32536 0.33383 0.33932 0.34324 0.34552 Eigenvalues --- 0.34557 0.34668 0.34795 0.34862 0.35119 Eigenvalues --- 0.35483 0.35516 0.35536 0.35623 0.35672 Eigenvalues --- 0.35767 0.35789 0.36011 0.36056 0.36660 Eigenvalues --- 0.36811 0.40723 0.41399 0.42225 0.42710 Eigenvalues --- 0.43275 0.43552 0.44547 0.45841 0.46384 Eigenvalues --- 0.46594 0.46868 0.47523 0.47718 0.47843 Eigenvalues --- 0.47928 0.49625 0.50116 0.51384 0.52022 Eigenvalues --- 0.52601 0.53603 0.54675 0.56048 0.61509 Eigenvalues --- 0.63648 0.66501 1.28653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.82999133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07389076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00001 0.00001 -2.83762 D6 -0.75215 0.00000 0.00000 0.00001 0.00001 -0.75213 D7 1.36227 0.00000 0.00000 0.00001 0.00001 1.36229 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03666 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00001 -0.00001 -1.03002 D11 1.05495 -0.00000 0.00000 -0.00001 -0.00001 1.05494 D12 3.11938 -0.00000 0.00000 -0.00001 -0.00001 3.11937 D13 1.96927 -0.00000 0.00000 -0.00002 -0.00002 1.96926 D14 -2.22895 -0.00000 0.00000 -0.00002 -0.00002 -2.22897 D15 -0.16452 -0.00000 0.00000 -0.00002 -0.00002 -0.16453 D16 -0.01686 0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 0.00000 -0.00001 -0.00001 -0.91329 D31 1.25625 -0.00000 0.00000 -0.00001 -0.00001 1.25624 D32 -2.98096 0.00000 0.00000 -0.00001 -0.00001 -2.98097 D33 -2.98383 -0.00000 0.00000 -0.00001 -0.00001 -2.98384 D34 -0.81431 -0.00000 0.00000 -0.00001 -0.00001 -0.81432 D35 1.23167 -0.00000 0.00000 -0.00001 -0.00001 1.23166 D36 1.18259 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D37 -2.93106 -0.00000 0.00000 -0.00001 -0.00001 -2.93107 D38 -0.88509 -0.00000 0.00000 -0.00001 -0.00001 -0.88510 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00001 -0.00001 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99523 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 -0.00000 0.00000 -0.00001 -0.00001 -3.06491 D49 0.07176 -0.00000 0.00000 -0.00001 -0.00001 0.07175 D50 1.15600 -0.00000 0.00000 -0.00001 -0.00001 1.15599 D51 -1.99051 -0.00000 0.00000 -0.00001 -0.00001 -1.99052 D52 -0.96256 -0.00000 0.00000 -0.00001 -0.00001 -0.96257 D53 2.17411 -0.00000 0.00000 -0.00001 -0.00001 2.17410 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11829 D55 -0.98360 0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07047 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11082 D59 1.02212 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 -0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 -0.00000 0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93023 0.00000 0.00000 -0.00000 -0.00000 1.93022 D64 -1.21959 -0.00000 0.00000 -0.00001 -0.00001 -1.21960 D65 -2.17299 0.00000 0.00000 -0.00000 -0.00000 -2.17299 D66 0.96038 -0.00000 0.00000 -0.00001 -0.00001 0.96037 D67 -0.10468 -0.00000 0.00000 -0.00000 -0.00000 -0.10468 D68 3.02868 -0.00000 0.00000 -0.00001 -0.00001 3.02868 D69 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D70 3.13222 0.00000 0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13831 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92872 0.00000 0.00000 0.00004 0.00004 -2.92868 D90 0.21459 0.00000 0.00000 0.00004 0.00004 0.21462 D91 0.22797 0.00000 0.00000 0.00004 0.00004 0.22800 D92 -2.91191 0.00000 0.00000 0.00004 0.00004 -2.91188 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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 0.000026 0.000004 NO Predicted change in Energy=-2.769954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710286 2.595267 2 9 0 -3.549847 -0.978294 1.772309 3 9 0 -6.993168 -0.952025 -1.392083 4 8 0 -0.814877 0.230133 -1.271316 5 7 0 -2.110136 2.017349 0.699266 6 7 0 1.553257 -1.056702 0.251094 7 7 0 -1.842829 2.724461 -0.423138 8 7 0 -3.649975 3.570778 0.627755 9 7 0 8.624560 1.003940 -1.667061 10 6 0 -1.512286 -0.225084 -0.138747 11 6 0 -0.879967 -1.585503 0.283940 12 6 0 -1.358456 0.815109 0.998587 13 6 0 -2.998290 -0.432518 -0.467527 14 6 0 -0.816988 -2.562771 -0.894335 15 6 0 0.486866 -1.414876 0.895947 16 6 0 -3.943201 -0.794347 0.490834 17 6 0 -3.470584 -0.256753 -1.768120 18 6 0 2.655292 -0.987970 1.077177 19 6 0 -5.286948 -0.974788 0.214073 20 6 0 -4.810318 -0.427841 -2.099027 21 6 0 -3.193837 2.528135 1.301895 22 6 0 2.412477 -1.306098 2.384759 23 6 0 -5.696805 -0.783876 -1.096175 24 6 0 3.949642 -0.574724 0.501316 25 6 0 -2.793072 3.643560 -0.419521 26 6 0 5.148123 -0.723128 1.210031 27 6 0 3.983995 -0.018770 -0.783152 28 6 0 6.352240 -0.316836 0.657973 29 6 0 5.183035 0.388990 -1.346172 30 6 0 6.372934 0.242732 -0.624817 31 6 0 7.618212 0.663544 -1.201756 32 1 0 -1.533990 -2.002949 1.054646 33 1 0 -0.303055 1.077079 1.095257 34 1 0 -1.721773 0.427229 1.949183 35 1 0 -0.154811 -2.176408 -1.669797 36 1 0 -1.811684 -2.712797 -1.320745 37 1 0 -0.436227 -3.529539 -0.556742 38 1 0 -1.005254 1.178597 -1.369849 39 1 0 -2.756036 0.015034 -2.535238 40 1 0 -5.984594 -1.252149 0.993805 41 1 0 -5.164874 -0.289006 -3.112986 42 1 0 -3.601928 2.117669 2.214113 43 1 0 3.096832 -1.312733 3.220019 44 1 0 -2.862578 4.390583 -1.196847 45 1 0 5.149732 -1.170918 2.197662 46 1 0 3.056706 0.090705 -1.332901 47 1 0 7.276218 -0.436359 1.212094 48 1 0 5.202003 0.821239 -2.340176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749424 4.676593 0.000000 4 O 4.603174 4.266616 6.291531 0.000000 5 N 5.071047 3.492573 6.085632 2.958890 0.000000 6 N 2.560267 5.325590 8.703583 3.095438 4.803239 7 N 5.961658 4.630799 6.401671 2.828031 1.353237 8 N 7.154705 4.691918 5.975988 4.775371 2.188461 9 N 9.349833 12.805261 15.742136 9.479365 11.039031 10 C 3.851524 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116441 6.370366 2.391567 3.829668 12 C 3.661396 2.935496 6.370874 2.406270 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855183 14 C 3.922271 4.134015 6.402144 2.818232 5.018894 15 C 1.745966 4.153754 7.835829 3.016225 4.308512 16 C 5.231405 1.353050 3.587831 3.733785 3.362916 17 C 6.247534 3.614075 3.610181 2.745297 3.620822 18 C 2.535068 6.243961 9.959483 4.363630 5.646598 19 C 6.538410 2.333588 2.343382 4.863912 4.390949 20 C 7.394979 4.108410 2.353587 4.132988 4.593515 21 C 5.937421 3.555711 5.814116 4.190665 1.341070 22 C 1.716224 6.002655 10.141797 5.112993 5.860053 23 C 7.493179 3.588234 1.340296 4.989199 4.892306 24 C 3.982660 7.617127 11.111813 5.146907 6.593856 25 C 7.096603 5.170916 6.301277 4.036123 2.088695 26 C 4.708263 8.719860 12.419112 6.528642 7.775181 27 C 4.968185 8.013105 11.033579 4.830054 6.594072 28 C 6.082093 9.986521 13.516882 7.442372 8.778493 29 C 6.286815 9.373239 12.249911 6.000481 7.747626 30 C 6.761083 10.280988 13.441310 7.216837 8.767266 31 C 8.192487 11.673314 14.701657 8.444505 10.004371 32 H 2.777006 2.372475 6.074006 3.303616 4.076891 33 H 3.338411 3.901874 7.420359 2.565140 2.075202 34 H 3.336914 2.312712 6.391713 3.351554 2.059515 35 H 4.386458 4.980948 6.952652 2.527037 5.198400 36 H 4.789860 3.949266 5.472950 3.107557 5.152068 37 H 3.830235 4.650587 7.094705 3.845664 5.928533 38 H 5.213097 4.582608 6.355719 0.972386 2.491086 39 H 6.453395 4.491303 4.493917 2.326342 3.858558 40 H 6.945165 2.570809 2.607634 5.835573 5.078169 41 H 8.347636 5.191295 2.596875 4.752234 5.402218 42 H 5.814319 3.127761 5.824790 4.845478 2.128442 43 H 2.453392 6.810731 11.099985 6.152559 6.675040 44 H 8.044150 6.173579 6.755987 4.637669 3.129481 45 H 4.442692 8.712101 12.664288 7.040831 8.069444 46 H 4.894768 7.377780 10.103997 3.874582 5.876898 47 H 6.784172 10.854088 14.514235 8.489838 9.715314 48 H 7.107572 9.835941 12.359835 6.139601 8.008512 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973455 2.255307 0.000000 9 N 7.611104 10.680533 12.748297 0.000000 10 C 3.200174 2.981603 4.423326 10.324819 0.000000 11 C 2.490238 4.472455 5.863309 10.042294 1.558599 12 C 3.541256 2.429309 3.603095 10.334503 1.548933 13 C 4.650011 3.362079 4.201276 11.772550 1.536012 14 C 3.032872 5.406403 6.925533 10.122320 2.553259 15 C 1.296654 4.929663 6.483991 8.868018 2.546135 16 C 5.507936 4.198680 4.377105 12.877848 2.574836 17 C 5.473218 3.653245 4.519114 12.161088 2.547703 18 C 1.378992 6.022141 7.793623 6.865181 4.407853 19 C 6.840795 5.094353 4.849019 14.176886 3.864532 20 C 6.812754 4.642370 4.977017 13.517860 3.841982 21 C 6.040707 2.199887 1.322737 12.280569 3.533168 22 C 2.313651 6.499025 7.976485 7.768108 4.789617 23 C 7.379225 5.254953 5.111209 14.443811 4.328870 24 C 2.457148 6.729930 8.657676 5.389704 5.510406 25 C 6.436829 1.322013 1.355127 11.785002 4.084808 26 C 3.735492 7.964078 9.807305 4.831774 6.813832 27 C 2.838214 6.450334 8.552954 4.833433 5.537773 28 C 4.872699 8.807806 10.731206 3.509084 7.905312 29 C 4.220968 7.461178 9.593864 3.510731 6.830979 30 C 5.068041 8.584778 10.635015 2.595290 7.914026 31 C 6.469444 9.714161 11.780118 1.159790 9.235023 32 H 3.327487 4.962624 5.977129 10.938245 2.141369 33 H 2.951529 2.718510 4.199878 9.345483 2.163477 34 H 3.976352 3.304517 3.917402 10.975264 2.197464 35 H 2.803758 5.331236 7.108099 9.337664 2.827458 36 H 4.066467 5.510939 6.830761 11.083739 2.770465 37 H 3.274991 6.411622 7.883256 10.192306 3.500292 38 H 3.764305 1.996870 4.087482 9.635982 1.934688 39 H 5.242354 3.554702 4.842208 11.456423 2.710672 40 H 7.576873 5.913998 5.370760 15.019905 4.726423 41 H 7.552461 5.229937 5.584443 13.925189 4.710795 42 H 6.364433 3.227649 2.151829 12.875982 3.923143 43 H 3.355993 7.346549 8.722839 7.733454 5.805881 44 H 7.160241 2.101066 2.149709 11.985191 4.924150 45 H 4.091064 8.422498 10.118456 5.633873 7.122913 46 H 2.466971 5.636469 7.806066 5.652137 4.733013 47 H 5.836149 9.788860 11.652480 3.490275 8.894223 48 H 4.853318 7.544995 9.732733 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528857 0.000000 14 C 1.532107 3.909784 3.078672 0.000000 15 C 1.507282 2.896305 3.869161 2.494556 0.000000 16 C 3.170511 3.086919 1.393641 3.849575 4.491623 17 C 3.561997 3.642065 1.394810 3.622539 4.909166 18 C 3.672101 4.400846 5.887073 4.292270 2.217467 19 C 4.449644 4.387738 2.448794 4.871427 5.830571 20 C 4.739871 4.801613 2.438290 4.685712 6.164760 21 C 4.828275 2.528849 3.454643 6.032425 5.409224 22 C 3.915571 4.543229 6.178599 4.770863 2.436467 23 C 5.074372 5.076027 2.792961 5.197867 6.527212 24 C 4.939033 5.509520 7.016597 5.349853 3.585025 25 C 5.612302 3.474088 4.081523 6.530613 6.170594 26 C 6.159481 6.689279 8.322422 6.587503 4.722762 27 C 5.220293 5.693130 7.001650 5.434495 4.122911 28 C 7.352159 7.800779 9.418734 7.671487 5.972013 29 C 6.581480 6.962081 8.269278 6.702039 5.507724 30 C 7.534777 7.920697 9.396837 7.722594 6.301284 31 C 8.915411 9.243650 10.698157 9.036383 7.718567 32 H 1.093615 2.824076 2.632003 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179845 2.621743 34 H 2.744587 1.089074 2.865161 4.224254 3.062800 35 H 2.166128 4.185476 3.545699 1.090457 2.752221 36 H 2.171153 4.246274 2.708448 1.092591 3.446978 37 H 2.164008 4.705903 4.020406 1.092515 2.726574 38 H 3.223502 2.422058 2.716996 3.776161 3.753179 39 H 3.745547 3.883461 2.129417 3.619053 4.932959 40 H 5.164518 5.067024 3.424222 5.655701 6.474246 41 H 5.619648 5.710772 3.422446 5.384843 7.020064 42 H 4.984789 2.864844 3.749537 6.270953 5.561895 43 H 4.950746 5.414061 7.177972 5.814507 3.496236 44 H 6.468159 4.457166 4.879818 7.254315 7.021533 45 H 6.339676 6.909312 8.604576 6.862904 4.847298 46 H 4.573975 5.045221 6.138861 4.715801 3.720029 47 H 8.288869 8.727505 10.410891 8.628943 6.866785 48 H 7.047606 7.361181 8.504323 7.054802 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793875 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154176 6.828309 4.223143 4.787178 22 C 6.651578 7.277220 1.367456 8.006422 8.546604 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895905 7.766028 1.475713 9.249711 9.138942 25 C 4.674031 4.182127 7.305878 5.286776 4.844206 26 C 9.120006 9.130663 2.510379 10.485513 10.497982 27 C 8.066288 7.523134 2.483068 9.373303 8.901618 28 C 10.307865 10.118172 3.780685 11.666218 11.498525 29 C 9.384192 8.687930 3.762728 10.673087 10.054904 30 C 10.427984 9.922271 4.269927 11.753252 11.299915 31 C 11.775254 11.141324 5.705403 13.085559 12.508580 32 H 2.753707 3.842864 4.310542 3.981002 4.812582 33 H 4.137418 4.473396 3.607848 5.461303 5.725701 34 H 2.924683 4.164673 4.682081 4.205559 5.163164 35 H 4.574967 3.832635 4.105475 5.597472 4.991540 36 H 3.391996 2.997373 5.355272 4.177775 3.849487 37 H 4.569197 4.624487 4.322818 5.536281 5.579592 38 H 3.998273 2.880399 4.907295 5.047651 4.194146 39 H 3.349861 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400881 4.638244 7.077458 4.050030 5.151991 43 H 7.568305 8.314299 2.211831 8.912782 9.570700 44 H 5.558733 4.721627 8.034109 6.054376 5.274925 45 H 9.259401 9.532731 2.740655 10.625318 10.872732 46 H 7.287526 6.551004 2.670796 8.552483 7.921232 47 H 11.248277 11.153819 4.655688 12.614241 12.531877 48 H 9.708733 8.758029 4.630040 10.943856 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877841 0.000000 23 C 4.794267 8.840253 0.000000 24 C 7.829301 2.538728 9.780064 0.000000 25 C 2.089990 7.711086 5.337763 8.006625 0.000000 26 C 8.953628 3.033744 11.087594 1.400236 9.207931 27 C 7.896545 3.763315 9.716030 1.400044 7.711908 28 C 9.981788 4.413860 12.185017 2.421472 10.024094 29 C 9.042133 4.946631 10.945730 2.421408 8.664247 30 C 10.022893 5.209764 12.122487 2.794415 9.778724 31 C 11.253683 6.621349 13.393873 4.229914 10.857588 32 H 4.831868 4.222488 4.841611 5.693524 5.970052 33 H 3.241124 3.836204 6.112124 4.600722 3.883499 34 H 2.645706 4.504017 5.151878 5.938449 4.135605 35 H 6.340296 4.877277 5.742986 4.911787 6.511194 36 H 6.021292 5.792504 4.343424 6.409691 6.494506 37 H 6.910453 4.659532 5.958467 5.393168 7.551616 38 H 3.708014 5.652581 5.092823 5.579102 3.189900 39 H 4.607704 7.257085 3.370056 7.384754 4.200456 40 H 4.708906 8.511667 2.161045 9.969478 6.012593 41 H 5.595752 9.416790 2.143682 9.809139 5.324028 42 H 1.080353 6.922743 4.874985 8.198101 3.149384 43 H 7.616034 1.079835 9.810059 2.943346 8.514814 44 H 3.134032 8.550222 5.900678 8.599092 1.080329 45 H 9.170634 2.746970 11.342245 2.161771 9.649714 46 H 7.207809 4.023318 8.800277 2.145806 6.904850 47 H 10.882019 5.078146 13.181357 3.404476 10.986287 48 H 9.309581 5.884898 11.086385 3.404585 8.693424 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145130 8.074215 7.523544 8.389465 33 H 5.741886 4.807088 6.813748 6.044106 6.944322 34 H 7.004652 6.341952 8.210392 7.650960 8.496105 35 H 6.206975 4.750921 7.156692 5.931154 7.039579 36 H 7.668281 6.413789 8.735309 7.651655 8.729687 37 H 6.494798 5.649347 7.607909 6.895953 7.784558 38 H 6.938039 5.164349 7.776959 6.238505 7.474528 39 H 8.777680 6.964120 9.657507 8.036328 9.329504 40 H 11.147377 10.200567 12.376796 11.527565 12.552414 41 H 11.190838 9.444732 12.118780 10.519530 11.815022 42 H 9.254281 8.431737 10.365030 9.635327 10.539107 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803798 8.154085 10.512518 8.987042 10.140343 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257951 3.317141 0.000000 34 H 9.859999 2.596387 1.778836 0.000000 35 H 8.288804 3.058564 4.272315 4.725601 0.000000 36 H 10.016825 2.494691 4.740906 4.534344 1.776170 37 H 9.103405 2.476314 4.895688 4.856779 1.774556 38 H 8.640469 4.034845 2.565178 3.477632 3.474087 39 H 10.479684 4.295686 4.508387 4.620566 3.509669 40 H 13.911388 4.513899 6.141294 4.680246 6.475755 41 H 12.960225 5.787061 6.573643 6.163886 5.544891 42 H 11.818384 4.753969 3.635551 2.542196 6.738432 43 H 6.625757 5.158463 4.667445 5.278394 5.935437 44 H 11.123750 6.907360 4.773281 5.187207 7.119063 45 H 4.584178 6.831611 6.000139 7.059277 6.641267 46 H 4.599204 5.581958 4.261089 5.806822 3.945522 47 H 2.674588 8.949791 7.729781 9.069340 8.158018 48 H 2.675618 8.054468 6.494098 8.154294 6.175010 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974379 4.811598 0.000000 39 H 3.131750 4.675463 2.403591 0.000000 40 H 4.990372 6.194762 6.024053 4.948079 0.000000 41 H 4.508966 6.276586 4.742871 2.495743 4.297129 42 H 6.247688 7.042035 4.524308 5.262409 4.303711 43 H 6.831709 5.626780 6.640837 8.315167 9.350508 44 H 7.181765 8.308144 3.714356 4.576907 6.810754 45 H 7.950969 6.659788 7.492076 9.290210 11.199513 46 H 5.617918 5.090105 4.205281 5.936271 9.431963 47 H 9.705020 8.495784 8.823677 10.718786 13.287674 48 H 7.919625 7.341631 6.292795 8.001150 11.855560 41 42 43 44 45 41 H 0.000000 42 H 6.050857 0.000000 43 H 10.459959 7.592950 0.000000 44 H 5.556142 4.165025 9.356874 0.000000 45 H 11.634941 9.349151 2.297765 10.327154 0.000000 46 H 8.420645 7.811997 4.764486 7.317472 4.293871 47 H 13.172274 11.218786 4.718799 11.484666 2.456188 48 H 10.454760 9.996573 6.316751 8.892968 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617496101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196055442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000002646 -0.000001679 2 9 0.000000279 -0.000001814 -0.000000397 3 9 -0.000000028 0.000001466 0.000000151 4 8 -0.000000133 0.000001282 0.000000540 5 7 0.000000290 -0.000000630 0.000002372 6 7 0.000000154 -0.000000212 -0.000001166 7 7 -0.000000249 0.000000360 0.000002946 8 7 0.000000107 -0.000000736 0.000004226 9 7 -0.000000175 0.000001648 -0.000000094 10 6 0.000000022 0.000000100 -0.000000079 11 6 0.000000004 -0.000000326 -0.000001466 12 6 0.000000085 -0.000001025 0.000001189 13 6 0.000000057 0.000000537 0.000000072 14 6 -0.000000124 0.000000931 -0.000002400 15 6 0.000000061 -0.000001101 -0.000001418 16 6 -0.000000066 -0.000000514 -0.000000017 17 6 -0.000000307 0.000001778 0.000000200 18 6 0.000000267 -0.000001067 -0.000001254 19 6 0.000000087 -0.000000205 -0.000000109 20 6 -0.000000254 0.000002150 0.000000370 21 6 0.000000009 -0.000001200 0.000003271 22 6 0.000000335 -0.000002532 -0.000001765 23 6 -0.000000373 0.000001128 -0.000000109 24 6 -0.000000007 -0.000000579 -0.000001056 25 6 0.000000197 0.000000453 0.000004256 26 6 0.000000021 -0.000001306 -0.000001383 27 6 -0.000000088 0.000000669 -0.000000361 28 6 0.000000113 -0.000000767 -0.000000977 29 6 -0.000000332 0.000001305 -0.000000299 30 6 -0.000000083 0.000000594 -0.000000578 31 6 -0.000000088 0.000001153 -0.000000298 32 1 0.000000099 -0.000001111 -0.000001736 33 1 0.000000188 -0.000001152 0.000001219 34 1 0.000000271 -0.000002020 0.000000819 35 1 -0.000000235 0.000001692 -0.000002108 36 1 -0.000000213 0.000001341 -0.000002428 37 1 -0.000000093 0.000000558 -0.000003444 38 1 -0.000000229 0.000001382 0.000001422 39 1 -0.000000361 0.000002570 0.000000472 40 1 0.000000109 -0.000000988 -0.000000361 41 1 -0.000000408 0.000003183 0.000000546 42 1 0.000000373 -0.000002292 0.000002822 43 1 0.000000412 -0.000003342 -0.000001667 44 1 -0.000000135 0.000001200 0.000004979 45 1 0.000000325 -0.000002260 -0.000001831 46 1 -0.000000150 0.000001306 -0.000000236 47 1 0.000000192 -0.000001291 -0.000001352 48 1 -0.000000294 0.000002332 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000054 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 29 57 65 71 DE= 5.91D-12 DEPred=-2.77D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00209 0.00277 0.00358 0.00393 0.00471 Eigenvalues --- 0.00614 0.00975 0.01150 0.01509 0.01657 Eigenvalues --- 0.01699 0.01870 0.02025 0.02059 0.02100 Eigenvalues --- 0.02114 0.02151 0.02182 0.02196 0.02205 Eigenvalues --- 0.02209 0.02211 0.02218 0.02237 0.02261 Eigenvalues --- 0.02276 0.02284 0.02314 0.02370 0.02465 Eigenvalues --- 0.02537 0.02745 0.02918 0.03786 0.03937 Eigenvalues --- 0.04936 0.05174 0.05533 0.05566 0.05626 Eigenvalues --- 0.05708 0.05880 0.06475 0.06722 0.06913 Eigenvalues --- 0.07924 0.08284 0.08379 0.09385 0.12229 Eigenvalues --- 0.13846 0.14340 0.15062 0.15841 0.15928 Eigenvalues --- 0.15993 0.16002 0.16005 0.16008 0.16022 Eigenvalues --- 0.16065 0.16097 0.16133 0.16304 0.16918 Eigenvalues --- 0.17720 0.19202 0.20949 0.21810 0.22160 Eigenvalues --- 0.22684 0.22808 0.22938 0.23766 0.24109 Eigenvalues --- 0.24165 0.24588 0.24669 0.24947 0.25085 Eigenvalues --- 0.25161 0.25813 0.26092 0.26786 0.27339 Eigenvalues --- 0.28090 0.29542 0.29737 0.31267 0.32156 Eigenvalues --- 0.32464 0.33132 0.33970 0.34137 0.34532 Eigenvalues --- 0.34555 0.34666 0.34762 0.34860 0.35138 Eigenvalues --- 0.35481 0.35512 0.35536 0.35612 0.35671 Eigenvalues --- 0.35743 0.35771 0.36012 0.36056 0.36462 Eigenvalues --- 0.36903 0.40536 0.41559 0.42137 0.42696 Eigenvalues --- 0.43183 0.43553 0.44482 0.45743 0.46355 Eigenvalues --- 0.46574 0.46772 0.47493 0.47698 0.47832 Eigenvalues --- 0.47926 0.49308 0.50033 0.51371 0.51973 Eigenvalues --- 0.52602 0.53637 0.54695 0.56077 0.61356 Eigenvalues --- 0.63601 0.66547 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.76724098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62883 0.37117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.332588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710295 2.595261 2 9 0 -3.549843 -0.978283 1.772312 3 9 0 -6.993171 -0.952021 -1.392072 4 8 0 -0.814879 0.230131 -1.271323 5 7 0 -2.110130 2.017349 0.699264 6 7 0 1.553256 -1.056707 0.251091 7 7 0 -1.842836 2.724455 -0.423146 8 7 0 -3.649966 3.570782 0.627767 9 7 0 8.624560 1.003951 -1.667049 10 6 0 -1.512285 -0.225086 -0.138752 11 6 0 -0.879968 -1.585506 0.283932 12 6 0 -1.358449 0.815108 0.998581 13 6 0 -2.998291 -0.432517 -0.467528 14 6 0 -0.816989 -2.562771 -0.894345 15 6 0 0.486865 -1.414882 0.895941 16 6 0 -3.943201 -0.794340 0.490837 17 6 0 -3.470587 -0.256758 -1.768120 18 6 0 2.655290 -0.987975 1.077175 19 6 0 -5.286948 -0.974779 0.214079 20 6 0 -4.810322 -0.427845 -2.099024 21 6 0 -3.193822 2.528139 1.301905 22 6 0 2.412473 -1.306106 2.384756 23 6 0 -5.696807 -0.783872 -1.096168 24 6 0 3.949640 -0.574726 0.501317 25 6 0 -2.793075 3.643558 -0.419520 26 6 0 5.148119 -0.723118 1.210039 27 6 0 3.983996 -0.018781 -0.783155 28 6 0 6.352237 -0.316822 0.657983 29 6 0 5.183036 0.388982 -1.346172 30 6 0 6.372933 0.242737 -0.624811 31 6 0 7.618212 0.663552 -1.201747 32 1 0 -1.533992 -2.002953 1.054637 33 1 0 -0.303047 1.077076 1.095244 34 1 0 -1.721761 0.427228 1.949179 35 1 0 -0.154809 -2.176408 -1.669804 36 1 0 -1.811685 -2.712794 -1.320758 37 1 0 -0.436231 -3.529541 -0.556754 38 1 0 -1.005260 1.178593 -1.369860 39 1 0 -2.756040 0.015024 -2.535242 40 1 0 -5.984593 -1.252136 0.993814 41 1 0 -5.164880 -0.289013 -3.112983 42 1 0 -3.601902 2.117677 2.214130 43 1 0 3.096827 -1.312742 3.220017 44 1 0 -2.862589 4.390578 -1.196848 45 1 0 5.149726 -1.170899 2.197673 46 1 0 3.056710 0.090685 -1.332909 47 1 0 7.276212 -0.436335 1.212110 48 1 0 5.202006 0.821224 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603177 4.266616 6.291531 0.000000 5 N 5.071046 3.492566 6.085633 2.958892 0.000000 6 N 2.560267 5.325588 8.703583 3.095441 4.803236 7 N 5.961662 4.630786 6.401660 2.828030 1.353237 8 N 7.154700 4.691908 5.975995 4.775376 2.188460 9 N 9.349833 12.805255 15.742140 9.479367 11.039021 10 C 3.851524 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116445 6.370365 2.391567 3.829669 12 C 3.661395 2.935493 6.370876 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855184 14 C 3.922272 4.134024 6.402146 2.818229 5.018895 15 C 1.745966 4.153752 7.835827 3.016229 4.308512 16 C 5.231401 1.353050 3.587831 3.733784 3.362912 17 C 6.247531 3.614075 3.610181 2.745297 3.620827 18 C 2.535068 6.243956 9.959482 4.363633 5.646593 19 C 6.538404 2.333588 2.343382 4.863911 4.390946 20 C 7.394975 4.108410 2.353587 4.132988 4.593520 21 C 5.937414 3.555704 5.814128 4.190670 1.341071 22 C 1.716224 6.002648 10.141793 5.112997 5.860049 23 C 7.493173 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617121 11.111813 5.146910 6.593850 25 C 7.096604 5.170903 6.301271 4.036126 2.088695 26 C 4.708262 8.719852 12.419111 6.528643 7.775168 27 C 4.968186 8.013101 11.033582 4.830059 6.594071 28 C 6.082093 9.986513 13.516883 7.442373 8.778480 29 C 6.286815 9.373235 12.249915 6.000485 7.747623 30 C 6.761083 10.280981 13.441312 7.216839 8.767257 31 C 8.192487 11.673307 14.701660 8.444507 10.004361 32 H 2.777006 2.372480 6.074000 3.303616 4.076892 33 H 3.338415 3.901873 7.420360 2.565137 2.075202 34 H 3.336907 2.312710 6.391717 3.351554 2.059515 35 H 4.386458 4.980956 6.952658 2.527035 5.198400 36 H 4.789862 3.949279 5.472953 3.107551 5.152069 37 H 3.830236 4.650596 7.094704 3.845662 5.928533 38 H 5.213104 4.582604 6.355713 0.972386 2.491089 39 H 6.453394 4.491303 4.493917 2.326343 3.858566 40 H 6.945158 2.570809 2.607633 5.835573 5.078164 41 H 8.347631 5.191295 2.596876 4.752235 5.402225 42 H 5.814307 3.127761 5.824813 4.845484 2.128442 43 H 2.453392 6.810722 11.099979 6.152563 6.675036 44 H 8.044153 6.173565 6.755974 4.637671 3.129481 45 H 4.442692 8.712092 12.664286 7.040833 8.069428 46 H 4.894769 7.377780 10.104001 3.874588 5.876904 47 H 6.784172 10.854078 14.514234 8.489839 9.715297 48 H 7.107573 9.835938 12.359841 6.139605 8.008513 6 7 8 9 10 6 N 0.000000 7 N 5.126911 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611104 10.680534 12.748286 0.000000 10 C 3.200174 2.981600 4.423329 10.324817 0.000000 11 C 2.490238 4.472453 5.863311 10.042294 1.558599 12 C 3.541251 2.429310 3.603095 10.334491 1.548934 13 C 4.650011 3.362070 4.201280 11.772550 1.536012 14 C 3.032872 5.406399 6.925536 10.122323 2.553259 15 C 1.296654 4.929666 6.483990 8.868018 2.546135 16 C 5.507935 4.198668 4.377102 12.877846 2.574836 17 C 5.473219 3.653240 4.519127 12.161093 2.547703 18 C 1.378992 6.022145 7.793618 6.865182 4.407852 19 C 6.840795 5.094340 4.849018 14.176885 3.864532 20 C 6.812755 4.642363 4.977030 13.517866 3.841982 21 C 6.040702 2.199888 1.322737 12.280553 3.533173 22 C 2.313651 6.499030 7.976478 7.768108 4.789617 23 C 7.379225 5.254942 5.111216 14.443814 4.328870 24 C 2.457148 6.729933 8.657669 5.389704 5.510405 25 C 6.436831 1.322013 1.355127 11.785001 4.084808 26 C 3.735493 7.964076 9.807289 4.831774 6.813829 27 C 2.838213 6.450343 8.552955 4.833434 5.537773 28 C 4.872700 8.807804 10.731190 3.509084 7.905309 29 C 4.220968 7.461185 9.593863 3.510731 6.830979 30 C 5.068041 8.584780 10.635005 2.595290 7.914024 31 C 6.469445 9.714163 11.780108 1.159791 9.235021 32 H 3.327487 4.962622 5.977130 10.938246 2.141369 33 H 2.951522 2.718514 4.199877 9.345468 2.163477 34 H 3.976343 3.304518 3.917401 10.975248 2.197464 35 H 2.803758 5.331233 7.108104 9.337666 2.827458 36 H 4.066468 5.510931 6.830765 11.083741 2.770464 37 H 3.274994 6.411619 7.883258 10.192313 3.500292 38 H 3.764312 1.996870 4.087487 9.635987 1.934687 39 H 5.242356 3.554702 4.842225 11.456430 2.710672 40 H 7.576873 5.913984 5.370755 15.019903 4.726423 41 H 7.552463 5.229932 5.584460 13.925198 4.710794 42 H 6.364424 3.227649 2.151829 12.875958 3.923148 43 H 3.355993 7.346554 8.722831 7.733454 5.805880 44 H 7.160246 2.101066 2.149709 11.985196 4.924149 45 H 4.091066 8.422494 10.118435 5.633872 7.122910 46 H 2.466969 5.636485 7.806076 5.652138 4.733015 47 H 5.836150 9.788855 11.652459 3.490275 8.894219 48 H 4.853317 7.545005 9.732738 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849582 4.491621 17 C 3.561994 3.642068 1.394810 3.622536 4.909165 18 C 3.672101 4.400839 5.887072 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739868 4.801616 2.438290 4.685710 6.164759 21 C 4.828278 2.528849 3.454651 6.032431 5.409222 22 C 3.915571 4.543224 6.178596 4.770864 2.436467 23 C 5.074370 5.076028 2.792961 5.197869 6.527210 24 C 4.939033 5.509512 7.016596 5.349855 3.585025 25 C 5.612302 3.474088 4.081519 6.530612 6.170596 26 C 6.159483 6.689266 8.322420 6.587509 4.722763 27 C 5.220292 5.693125 7.001652 5.434492 4.122910 28 C 7.352160 7.800766 9.418732 7.671493 5.972013 29 C 6.581479 6.962074 8.269279 6.702037 5.507724 30 C 7.534777 7.920687 9.396836 7.722597 6.301284 31 C 8.915412 9.243638 10.698157 9.036386 7.718568 32 H 1.093615 2.824080 2.632001 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865163 4.224256 3.062794 35 H 2.166128 4.185474 3.545703 1.090457 2.752220 36 H 2.171153 4.246274 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422060 2.716992 3.776157 3.753185 39 H 3.745543 3.883465 2.129417 3.619046 4.932959 40 H 5.164520 5.067024 3.424223 5.655709 6.474244 41 H 5.619644 5.710776 3.422446 5.384838 7.020062 42 H 4.984792 2.864844 3.749550 6.270961 5.561889 43 H 4.950746 5.414056 7.177969 5.814507 3.496235 44 H 6.468159 4.457166 4.879812 7.254313 7.021536 45 H 6.339678 6.909297 8.604574 6.862913 4.847300 46 H 4.573973 5.045222 6.138864 4.715793 3.720028 47 H 8.288871 8.727490 10.410889 8.628950 6.866786 48 H 7.047604 7.361177 8.504326 7.054797 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154191 6.828299 4.223148 4.787195 22 C 6.651573 7.277219 1.367455 8.006417 8.546602 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895902 7.766030 1.475713 9.249709 9.138944 25 C 4.674021 4.182129 7.305879 5.286765 4.844207 26 C 9.120001 9.130664 2.510379 10.485509 10.497983 27 C 8.066288 7.523138 2.483068 9.373304 8.901623 28 C 10.307860 10.118174 3.780685 11.666215 11.498528 29 C 9.384192 8.687935 3.762728 10.673088 10.054909 30 C 10.427982 9.922275 4.269927 11.753251 11.299920 31 C 11.775251 11.141329 5.705403 13.085559 12.508586 32 H 2.753707 3.842858 4.310542 3.980999 4.812575 33 H 4.137418 4.473397 3.607841 5.461303 5.725703 34 H 2.924685 4.164678 4.682068 4.205562 5.163168 35 H 4.574975 3.832637 4.105475 5.597480 4.991544 36 H 3.392006 2.997366 5.355273 4.177784 3.849483 37 H 4.569202 4.624482 4.322821 5.536284 5.579587 38 H 3.998268 2.880396 4.907303 5.047646 4.194141 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400892 4.638265 7.077442 4.050046 5.152015 43 H 7.568299 8.314297 2.211832 8.912775 9.570697 44 H 5.558721 4.721625 8.034115 6.054362 5.274920 45 H 9.259396 9.532732 2.740655 10.625313 10.872732 46 H 7.287528 6.551009 2.670796 8.552486 7.921237 47 H 11.248272 11.153820 4.655688 12.614237 12.531879 48 H 9.708734 8.758035 4.630040 10.943858 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794279 8.840249 0.000000 24 C 7.829289 2.538728 9.780064 0.000000 25 C 2.089990 7.711087 5.337757 8.006626 0.000000 26 C 8.953608 3.033743 11.087593 1.400236 9.207925 27 C 7.896541 3.763316 9.716033 1.400044 7.711916 28 C 9.981767 4.413860 12.185017 2.421472 10.024088 29 C 9.042127 4.946632 10.945733 2.421408 8.664254 30 C 10.022879 5.209765 12.122489 2.794416 9.778723 31 C 11.253667 6.621349 13.393876 4.229915 10.857587 32 H 4.831871 4.222488 4.841606 5.693524 5.970051 33 H 3.241122 3.836202 6.112125 4.600711 3.883501 34 H 2.645705 4.504006 5.151883 5.938435 4.135604 35 H 6.340301 4.877277 5.742992 4.911788 6.511195 36 H 6.021300 5.792505 4.343427 6.409692 6.494503 37 H 6.910457 4.659535 5.958467 5.393173 7.551615 38 H 3.708019 5.652589 5.092818 5.579110 3.189903 39 H 4.607722 7.257086 3.370056 7.384758 4.200465 40 H 4.708907 8.511660 2.161045 9.969475 6.012580 41 H 5.595771 9.416788 2.143682 9.809142 5.324032 42 H 1.080353 6.922725 4.875007 8.198082 3.149385 43 H 7.616021 1.079835 9.810054 2.943346 8.514815 44 H 3.134033 8.550227 5.900667 8.599097 1.080329 45 H 9.170609 2.746968 11.342243 2.161771 9.649704 46 H 7.207813 4.023319 8.800281 2.145806 6.904865 47 H 10.881993 5.078145 13.181357 3.404476 10.986277 48 H 9.309579 5.884899 11.086390 3.404585 8.693436 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145129 8.074217 7.523543 8.389466 33 H 5.741871 4.807081 6.813732 6.044096 6.944308 34 H 7.004633 6.341943 8.210373 7.650949 8.496089 35 H 6.206980 4.750917 7.156696 5.931151 7.039580 36 H 7.668287 6.413785 8.735314 7.651652 8.729689 37 H 6.494809 5.649345 7.607920 6.895953 7.784563 38 H 6.938044 5.164359 7.776964 6.238514 7.474534 39 H 8.777683 6.964126 9.657511 8.036334 9.329510 40 H 11.147372 10.200567 12.376791 11.527565 12.552412 41 H 11.190841 9.444737 12.118784 10.519537 11.815028 42 H 9.254253 8.431727 10.365001 9.635314 10.539085 43 H 2.931803 4.299627 4.260700 5.300775 5.285366 44 H 9.803797 8.154098 10.512517 8.987055 10.140349 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257936 3.317146 0.000000 34 H 9.859983 2.596391 1.778836 0.000000 35 H 8.288806 3.058564 4.272309 4.725600 0.000000 36 H 10.016827 2.494692 4.740904 4.534348 1.776170 37 H 9.103411 2.476313 4.895688 4.856779 1.774556 38 H 8.640474 4.034845 2.565180 3.477634 3.474085 39 H 10.479690 4.295679 4.508388 4.620571 3.509667 40 H 13.911386 4.513898 6.141294 4.680248 6.475764 41 H 12.960233 5.787053 6.573644 6.163891 5.544892 42 H 11.818361 4.753975 3.635547 2.542194 6.738439 43 H 6.625757 5.158463 4.667444 5.278382 5.935436 44 H 11.123755 6.907358 4.773284 5.187207 7.119064 45 H 4.584178 6.831614 6.000123 7.059256 6.641275 46 H 4.599205 5.581956 4.261087 5.806819 3.945511 47 H 2.674588 8.949793 7.729763 9.069318 8.158024 48 H 2.675619 8.054466 6.494090 8.154286 6.175004 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811596 0.000000 39 H 3.131736 4.675454 2.403589 0.000000 40 H 4.990384 6.194768 6.024048 4.948079 0.000000 41 H 4.508958 6.276579 4.742867 2.495743 4.297129 42 H 6.247701 7.042041 4.524313 5.262430 4.303723 43 H 6.831710 5.626783 6.640846 8.315168 9.350499 44 H 7.181758 8.308142 3.714358 4.576912 6.810736 45 H 7.950978 6.659804 7.492080 9.290212 11.199507 46 H 5.617909 5.090097 4.205295 5.936278 9.431965 47 H 9.705027 8.495798 8.823680 10.718790 13.287669 48 H 7.919619 7.341627 6.292805 8.001157 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050884 0.000000 43 H 10.459957 7.592928 0.000000 44 H 5.556140 4.165025 9.356879 0.000000 45 H 11.634943 9.349118 2.297761 10.327148 0.000000 46 H 8.420651 7.811997 4.764489 7.317492 4.293871 47 H 13.172278 11.218752 4.718797 11.484661 2.456188 48 H 10.454769 9.996566 6.316753 8.892986 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619143126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197702518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000002724 -0.000001774 2 9 0.000000236 -0.000001815 -0.000000411 3 9 -0.000000224 0.000001443 0.000000081 4 8 -0.000000153 0.000001311 0.000000469 5 7 0.000000111 -0.000000779 0.000002402 6 7 -0.000000007 -0.000000303 -0.000001167 7 7 0.000000030 0.000000480 0.000003321 8 7 0.000000088 -0.000000642 0.000004218 9 7 -0.000000314 0.000001581 -0.000000054 10 6 -0.000000074 0.000000121 0.000000095 11 6 0.000000028 -0.000000272 -0.000001392 12 6 0.000000156 -0.000001016 0.000001106 13 6 -0.000000113 0.000000464 0.000000085 14 6 -0.000000141 0.000000884 -0.000002408 15 6 0.000000132 -0.000000890 -0.000001445 16 6 0.000000104 -0.000000483 -0.000000251 17 6 -0.000000203 0.000001826 0.000000384 18 6 0.000000162 -0.000001165 -0.000001283 19 6 0.000000039 -0.000000216 -0.000000178 20 6 -0.000000311 0.000002151 0.000000319 21 6 0.000000259 -0.000001413 0.000003071 22 6 0.000000326 -0.000002456 -0.000001577 23 6 -0.000000123 0.000001122 0.000000134 24 6 0.000000059 -0.000000561 -0.000001050 25 6 -0.000000061 0.000000432 0.000004147 26 6 0.000000149 -0.000001302 -0.000001386 27 6 -0.000000118 0.000000761 -0.000000447 28 6 0.000000078 -0.000000797 -0.000001053 29 6 -0.000000275 0.000001334 -0.000000245 30 6 -0.000000173 0.000000528 -0.000000483 31 6 0.000000122 0.000001248 -0.000000396 32 1 0.000000151 -0.000001092 -0.000001737 33 1 0.000000150 -0.000001150 0.000001234 34 1 0.000000281 -0.000002002 0.000000747 35 1 -0.000000243 0.000001680 -0.000002109 36 1 -0.000000192 0.000001331 -0.000002424 37 1 -0.000000091 0.000000538 -0.000003460 38 1 -0.000000167 0.000001385 0.000001427 39 1 -0.000000358 0.000002596 0.000000489 40 1 0.000000139 -0.000001009 -0.000000357 41 1 -0.000000438 0.000003202 0.000000506 42 1 0.000000291 -0.000002276 0.000002750 43 1 0.000000443 -0.000003336 -0.000001666 44 1 -0.000000131 0.000001243 0.000004988 45 1 0.000000312 -0.000002333 -0.000001820 46 1 -0.000000182 0.000001347 -0.000000227 47 1 0.000000194 -0.000001345 -0.000001379 48 1 -0.000000306 0.000002369 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 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 29 57 72 DE= -3.00D-11 DEPred=-1.33D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00297 0.00341 0.00418 0.00485 Eigenvalues --- 0.00581 0.00998 0.01181 0.01511 0.01579 Eigenvalues --- 0.01695 0.01864 0.01975 0.02060 0.02100 Eigenvalues --- 0.02114 0.02151 0.02182 0.02197 0.02202 Eigenvalues --- 0.02207 0.02211 0.02218 0.02238 0.02262 Eigenvalues --- 0.02276 0.02283 0.02317 0.02338 0.02470 Eigenvalues --- 0.02541 0.02708 0.02873 0.03826 0.03930 Eigenvalues --- 0.04909 0.05090 0.05509 0.05583 0.05633 Eigenvalues --- 0.05709 0.05922 0.06500 0.06647 0.06910 Eigenvalues --- 0.07848 0.08292 0.08411 0.09380 0.11965 Eigenvalues --- 0.13782 0.14250 0.15084 0.15844 0.15931 Eigenvalues --- 0.15994 0.16003 0.16003 0.16008 0.16021 Eigenvalues --- 0.16061 0.16098 0.16128 0.16323 0.16735 Eigenvalues --- 0.17790 0.19200 0.20936 0.21837 0.22270 Eigenvalues --- 0.22670 0.22782 0.22973 0.23814 0.24129 Eigenvalues --- 0.24165 0.24542 0.24723 0.24950 0.25140 Eigenvalues --- 0.25164 0.25817 0.26089 0.26755 0.27424 Eigenvalues --- 0.28149 0.29512 0.29931 0.31310 0.32163 Eigenvalues --- 0.32397 0.33512 0.33949 0.34394 0.34550 Eigenvalues --- 0.34566 0.34684 0.34842 0.34868 0.35098 Eigenvalues --- 0.35474 0.35512 0.35538 0.35616 0.35664 Eigenvalues --- 0.35760 0.35803 0.35999 0.36051 0.36742 Eigenvalues --- 0.37020 0.40867 0.41610 0.42186 0.42681 Eigenvalues --- 0.43201 0.43581 0.44273 0.45803 0.46395 Eigenvalues --- 0.46541 0.46715 0.47496 0.47684 0.47855 Eigenvalues --- 0.47922 0.49327 0.49874 0.51400 0.51744 Eigenvalues --- 0.52508 0.53617 0.54733 0.56080 0.61348 Eigenvalues --- 0.63653 0.67679 1.28593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-7.69542226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47645 0.52355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.281188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710304 2.595262 2 9 0 -3.549844 -0.978278 1.772314 3 9 0 -6.993172 -0.952022 -1.392070 4 8 0 -0.814878 0.230126 -1.271324 5 7 0 -2.110127 2.017350 0.699259 6 7 0 1.553254 -1.056705 0.251093 7 7 0 -1.842828 2.724455 -0.423151 8 7 0 -3.649962 3.570783 0.627756 9 7 0 8.624555 1.003959 -1.667050 10 6 0 -1.512285 -0.225087 -0.138752 11 6 0 -0.879969 -1.585507 0.283935 12 6 0 -1.358448 0.815108 0.998579 13 6 0 -2.998291 -0.432517 -0.467527 14 6 0 -0.816990 -2.562775 -0.894340 15 6 0 0.486864 -1.414883 0.895943 16 6 0 -3.943201 -0.794337 0.490839 17 6 0 -3.470587 -0.256761 -1.768120 18 6 0 2.655289 -0.987976 1.077177 19 6 0 -5.286948 -0.974777 0.214082 20 6 0 -4.810322 -0.427848 -2.099023 21 6 0 -3.193820 2.528141 1.301896 22 6 0 2.412475 -1.306113 2.384756 23 6 0 -5.696808 -0.783873 -1.096166 24 6 0 3.949639 -0.574725 0.501318 25 6 0 -2.793067 3.643558 -0.419528 26 6 0 5.148120 -0.723130 1.210033 27 6 0 3.983991 -0.018765 -0.783147 28 6 0 6.352237 -0.316832 0.657978 29 6 0 5.183030 0.389001 -1.346165 30 6 0 6.372930 0.242742 -0.624810 31 6 0 7.618208 0.663559 -1.201747 32 1 0 -1.533993 -2.002952 1.054640 33 1 0 -0.303045 1.077075 1.095243 34 1 0 -1.721761 0.427231 1.949177 35 1 0 -0.154811 -2.176413 -1.669801 36 1 0 -1.811686 -2.712799 -1.320752 37 1 0 -0.436232 -3.529544 -0.556747 38 1 0 -1.005258 1.178589 -1.369862 39 1 0 -2.756040 0.015018 -2.535242 40 1 0 -5.984594 -1.252131 0.993817 41 1 0 -5.164880 -0.289019 -3.112982 42 1 0 -3.601903 2.117680 2.214120 43 1 0 3.096829 -1.312752 3.220016 44 1 0 -2.862578 4.390578 -1.196857 45 1 0 5.149730 -1.170923 2.197662 46 1 0 3.056703 0.090712 -1.332896 47 1 0 7.276214 -0.436356 1.212098 48 1 0 5.201998 0.821255 -2.340166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603180 4.266616 6.291531 0.000000 5 N 5.071054 3.492566 6.085635 2.958891 0.000000 6 N 2.560267 5.325587 8.703582 3.095439 4.803231 7 N 5.961668 4.630789 6.401666 2.828030 1.353237 8 N 7.154709 4.691908 5.975995 4.775374 2.188461 9 N 9.349833 12.805252 15.742137 9.479363 11.039012 10 C 3.851528 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116445 6.370364 2.391567 3.829668 12 C 3.661402 2.935493 6.370876 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922269 4.134025 6.402146 2.818230 5.018894 15 C 1.745966 4.153753 7.835827 3.016229 4.308511 16 C 5.231404 1.353050 3.587831 3.733785 3.362913 17 C 6.247533 3.614075 3.610181 2.745297 3.620827 18 C 2.535068 6.243956 9.959481 4.363633 5.646592 19 C 6.538406 2.333588 2.343382 4.863911 4.390947 20 C 7.394977 4.108410 2.353587 4.132988 4.593521 21 C 5.937424 3.555703 5.814126 4.190668 1.341071 22 C 1.716224 6.002650 10.141794 5.112999 5.860054 23 C 7.493175 3.588235 1.340296 4.989199 4.892308 24 C 3.982659 7.617120 11.111812 5.146908 6.593845 25 C 7.096611 5.170905 6.301275 4.036125 2.088695 26 C 4.708263 8.719853 12.419110 6.528643 7.775170 27 C 4.968185 8.013097 11.033579 4.830053 6.594055 28 C 6.082093 9.986514 13.516881 7.442372 8.778480 29 C 6.286815 9.373231 12.249912 6.000479 7.747607 30 C 6.761083 10.280979 13.441310 7.216836 8.767248 31 C 8.192487 11.673305 14.701657 8.444504 10.004352 32 H 2.777006 2.372481 6.074000 3.303616 4.076892 33 H 3.338422 3.901872 7.420361 2.565138 2.075202 34 H 3.336916 2.312709 6.391717 3.351554 2.059515 35 H 4.386455 4.980957 6.952658 2.527035 5.198399 36 H 4.789858 3.949280 5.472953 3.107552 5.152069 37 H 3.830229 4.650597 7.094705 3.845662 5.928533 38 H 5.213108 4.582604 6.355714 0.972386 2.491088 39 H 6.453396 4.491303 4.493917 2.326343 3.858566 40 H 6.945161 2.570809 2.607633 5.835573 5.078165 41 H 8.347633 5.191295 2.596876 4.752234 5.402225 42 H 5.814317 3.127757 5.824807 4.845481 2.128442 43 H 2.453392 6.810725 11.099981 6.152566 6.675042 44 H 8.044160 6.173567 6.755981 4.637670 3.129481 45 H 4.442693 8.712096 12.664286 7.040834 8.069437 46 H 4.894768 7.377772 10.103997 3.874579 5.876880 47 H 6.784173 10.854080 14.514233 8.489838 9.715301 48 H 7.107572 9.835931 12.359836 6.139597 8.008490 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611104 10.680520 12.748274 0.000000 10 C 3.200172 2.981601 4.423328 10.324814 0.000000 11 C 2.490238 4.472454 5.863310 10.042294 1.558599 12 C 3.541247 2.429310 3.603095 10.334485 1.548933 13 C 4.650009 3.362073 4.201278 11.772547 1.536012 14 C 3.032874 5.406400 6.925535 10.122325 2.553259 15 C 1.296654 4.929665 6.483990 8.868018 2.546135 16 C 5.507934 4.198672 4.377101 12.877843 2.574837 17 C 5.473218 3.653244 4.519125 12.161089 2.547703 18 C 1.378992 6.022142 7.793616 6.865182 4.407852 19 C 6.840794 5.094345 4.849017 14.176882 3.864532 20 C 6.812754 4.642369 4.977029 13.517863 3.841982 21 C 6.040697 2.199887 1.322737 12.280544 3.533171 22 C 2.313651 6.499032 7.976484 7.768108 4.789619 23 C 7.379224 5.254948 5.111215 14.443811 4.328870 24 C 2.457147 6.729926 8.657664 5.389704 5.510403 25 C 6.436825 1.322013 1.355127 11.784986 4.084808 26 C 3.735492 7.964075 9.807292 4.831774 6.813829 27 C 2.838213 6.450324 8.552937 4.833434 5.537767 28 C 4.872699 8.807801 10.731190 3.509085 7.905308 29 C 4.220968 7.461165 9.593844 3.510731 6.830973 30 C 5.068041 8.584768 10.634996 2.595290 7.914021 31 C 6.469444 9.714150 11.780097 1.159790 9.235017 32 H 3.327487 4.962623 5.977130 10.938246 2.141369 33 H 2.951517 2.718513 4.199878 9.345461 2.163477 34 H 3.976340 3.304518 3.917401 10.975243 2.197464 35 H 2.803759 5.331234 7.108102 9.337668 2.827458 36 H 4.066469 5.510934 6.830765 11.083742 2.770465 37 H 3.274996 6.411620 7.883258 10.192315 3.500292 38 H 3.764309 1.996870 4.087485 9.635981 1.934687 39 H 5.242354 3.554706 4.842222 11.456427 2.710672 40 H 7.576872 5.913988 5.370755 15.019900 4.726423 41 H 7.552461 5.229938 5.584459 13.925194 4.710794 42 H 6.364420 3.227649 2.151829 12.875952 3.923146 43 H 3.355993 7.346559 8.722839 7.733455 5.805882 44 H 7.160240 2.101066 2.149709 11.985178 4.924149 45 H 4.091064 8.422499 10.118446 5.633873 7.122912 46 H 2.466970 5.636457 7.806049 5.652138 4.733007 47 H 5.836149 9.788856 11.652465 3.490276 8.894220 48 H 4.853317 7.544978 9.732711 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869160 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849582 4.491622 17 C 3.561993 3.642068 1.394810 3.622536 4.909165 18 C 3.672101 4.400838 5.887071 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739867 4.801616 2.438290 4.685710 6.164759 21 C 4.828276 2.528849 3.454648 6.032429 5.409222 22 C 3.915571 4.543228 6.178598 4.770861 2.436467 23 C 5.074370 5.076029 2.792961 5.197869 6.527210 24 C 4.939033 5.509508 7.016595 5.349856 3.585024 25 C 5.612302 3.474088 4.081521 6.530612 6.170595 26 C 6.159482 6.689269 8.322420 6.587505 4.722762 27 C 5.220293 5.693114 7.001647 5.434499 4.122910 28 C 7.352159 7.800766 9.418731 7.671490 5.972013 29 C 6.581479 6.962063 8.269275 6.702042 5.507724 30 C 7.534776 7.920681 9.396834 7.722598 6.301284 31 C 8.915411 9.243633 10.698154 9.036388 7.718568 32 H 1.093615 2.824079 2.632000 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865163 4.224256 3.062795 35 H 2.166128 4.185474 3.545703 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726574 38 H 3.223502 2.422060 2.716992 3.776158 3.753185 39 H 3.745542 3.883465 2.129417 3.619046 4.932959 40 H 5.164520 5.067024 3.424223 5.655709 6.474244 41 H 5.619643 5.710776 3.422446 5.384838 7.020062 42 H 4.984791 2.864843 3.749545 6.270959 5.561890 43 H 4.950746 5.414062 7.177971 5.814505 3.496235 44 H 6.468159 4.457167 4.879814 7.254314 7.021536 45 H 6.339676 6.909305 8.604575 6.862906 4.847298 46 H 4.573974 5.045203 6.138858 4.715805 3.720028 47 H 8.288870 8.727493 10.410889 8.628945 6.866785 48 H 7.047605 7.361162 8.504320 7.054806 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154188 6.828299 4.223146 4.787192 22 C 6.651575 7.277220 1.367455 8.006418 8.546603 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766028 1.475713 9.249707 9.138942 25 C 4.674023 4.182131 7.305876 5.286769 4.844210 26 C 9.120002 9.130663 2.510379 10.485509 10.497982 27 C 8.066283 7.523134 2.483067 9.373300 8.901620 28 C 10.307860 10.118173 3.780685 11.666215 11.498526 29 C 9.384187 8.687931 3.762728 10.673083 10.054906 30 C 10.427979 9.922272 4.269927 11.753248 11.299917 31 C 11.775249 11.141325 5.705403 13.085556 12.508582 32 H 2.753707 3.842857 4.310542 3.980999 4.812575 33 H 4.137418 4.473397 3.607840 5.461304 5.725703 34 H 2.924684 4.164677 4.682068 4.205561 5.163168 35 H 4.574975 3.832636 4.105475 5.597480 4.991543 36 H 3.392007 2.997367 5.355273 4.177784 3.849484 37 H 4.569203 4.624483 4.322821 5.536285 5.579588 38 H 3.998269 2.880396 4.907302 5.047646 4.194142 39 H 3.349862 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400887 4.638259 7.077443 4.050040 5.152009 43 H 7.568301 8.314299 2.211831 8.912777 9.570699 44 H 5.558724 4.721629 8.034111 6.054367 5.274926 45 H 9.259398 9.532732 2.740655 10.625315 10.872732 46 H 7.287521 6.551005 2.670796 8.552480 7.921233 47 H 11.248273 11.153819 4.655688 12.614237 12.531878 48 H 9.708727 8.758030 4.630040 10.943852 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877836 0.000000 23 C 4.794277 8.840250 0.000000 24 C 7.829285 2.538728 9.780062 0.000000 25 C 2.089990 7.711091 5.337761 8.006619 0.000000 26 C 8.953612 3.033744 11.087592 1.400236 9.207926 27 C 7.896525 3.763315 9.716030 1.400044 7.711897 28 C 9.981768 4.413860 12.185016 2.421472 10.024086 29 C 9.042111 4.946631 10.945730 2.421408 8.664233 30 C 10.022871 5.209765 12.122486 2.794416 9.778711 31 C 11.253659 6.621350 13.393873 4.229915 10.857574 32 H 4.831870 4.222488 4.841606 5.693524 5.970052 33 H 3.241123 3.836206 6.112125 4.600707 3.883500 34 H 2.645705 4.504011 5.151882 5.938433 4.135604 35 H 6.340299 4.877275 5.742992 4.911789 6.511194 36 H 6.021298 5.792503 4.343427 6.409693 6.494504 37 H 6.910455 4.659530 5.958467 5.393173 7.551615 38 H 3.708017 5.652592 5.092818 5.579106 3.189901 39 H 4.607718 7.257087 3.370056 7.384756 4.200466 40 H 4.708906 8.511662 2.161045 9.969474 6.012584 41 H 5.595768 9.416789 2.143682 9.809141 5.324036 42 H 1.080353 6.922732 4.875001 8.198080 3.149385 43 H 7.616030 1.079835 9.810056 2.943346 8.514821 44 H 3.134033 8.550230 5.900673 8.599089 1.080329 45 H 9.170621 2.746970 11.342243 2.161771 9.649712 46 H 7.207789 4.023318 8.800277 2.145806 6.904836 47 H 10.882000 5.078146 13.181356 3.404476 10.986279 48 H 9.309556 5.884898 11.086385 3.404585 8.693406 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145129 8.074216 7.523544 8.389465 33 H 5.741874 4.807067 6.813732 6.044083 6.944302 34 H 7.004636 6.341933 8.210375 7.650940 8.496085 35 H 6.206976 4.750925 7.156693 5.931158 7.039582 36 H 7.668283 6.413791 8.735311 7.651658 8.729690 37 H 6.494803 5.649354 7.607916 6.895962 7.784566 38 H 6.938044 5.164349 7.776962 6.238503 7.474528 39 H 8.777682 6.964123 9.657509 8.036330 9.329507 40 H 11.147373 10.200563 12.376791 11.527561 12.552410 41 H 11.190839 9.444735 12.118782 10.519534 11.815025 42 H 9.254259 8.431714 10.365005 9.635301 10.539080 43 H 2.931805 4.299625 4.260701 5.300774 5.285366 44 H 9.803796 8.154077 10.512513 8.987031 10.140335 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257929 3.317145 0.000000 34 H 9.859979 2.596390 1.778836 0.000000 35 H 8.288808 3.058564 4.272309 4.725600 0.000000 36 H 10.016829 2.494691 4.740905 4.534348 1.776170 37 H 9.103414 2.476314 4.895687 4.856779 1.774556 38 H 8.640468 4.034845 2.565180 3.477634 3.474084 39 H 10.479687 4.295679 4.508389 4.620570 3.509666 40 H 13.911383 4.513898 6.141294 4.680248 6.475764 41 H 12.960230 5.787053 6.573645 6.163890 5.544891 42 H 11.818355 4.753973 3.635549 2.542194 6.738436 43 H 6.625757 5.158463 4.667449 5.278388 5.935434 44 H 11.123739 6.907359 4.773283 5.187207 7.119063 45 H 4.584178 6.831612 6.000131 7.059265 6.641267 46 H 4.599205 5.581957 4.261065 5.806803 3.945526 47 H 2.674588 8.949792 7.729767 9.069323 8.158019 48 H 2.675619 8.054467 6.494072 8.154272 6.175015 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811596 0.000000 39 H 3.131737 4.675454 2.403590 0.000000 40 H 4.990385 6.194770 6.024048 4.948079 0.000000 41 H 4.508958 6.276579 4.742868 2.495743 4.297129 42 H 6.247698 7.042039 4.524311 5.262425 4.303717 43 H 6.831708 5.626778 6.640849 8.315170 9.350502 44 H 7.181761 8.308142 3.714357 4.576915 6.810742 45 H 7.950970 6.659792 7.492083 9.290212 11.199509 46 H 5.617920 5.090113 4.205279 5.936274 9.431959 47 H 9.705022 8.495790 8.823681 10.718788 13.287670 48 H 7.919628 7.341640 6.292790 8.001153 11.855556 41 42 43 44 45 41 H 0.000000 42 H 6.050878 0.000000 43 H 10.459959 7.592938 0.000000 44 H 5.556146 4.165025 9.356884 0.000000 45 H 11.634942 9.349132 2.297765 10.327155 0.000000 46 H 8.420648 7.811975 4.764486 7.317462 4.293870 47 H 13.172276 11.218761 4.718799 11.484662 2.456188 48 H 10.454765 9.996545 6.316751 8.892953 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619915665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198475023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2901 1143. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000347 -0.000002658 -0.000001717 2 9 0.000000268 -0.000001807 -0.000000403 3 9 -0.000000192 0.000001453 0.000000093 4 8 -0.000000173 0.000001295 0.000000426 5 7 0.000000161 -0.000000755 0.000002481 6 7 -0.000000018 -0.000000339 -0.000001197 7 7 -0.000000061 0.000000398 0.000003053 8 7 0.000000205 -0.000000658 0.000004252 9 7 -0.000000197 0.000001624 -0.000000074 10 6 0.000000001 0.000000162 0.000000069 11 6 0.000000050 -0.000000356 -0.000001386 12 6 0.000000133 -0.000001089 0.000001117 13 6 -0.000000069 0.000000445 0.000000108 14 6 -0.000000158 0.000000903 -0.000002418 15 6 0.000000151 -0.000000908 -0.000001470 16 6 0.000000074 -0.000000511 -0.000000185 17 6 -0.000000273 0.000001811 0.000000265 18 6 0.000000156 -0.000001160 -0.000001276 19 6 -0.000000004 -0.000000203 -0.000000209 20 6 -0.000000285 0.000002157 0.000000333 21 6 0.000000129 -0.000001242 0.000003139 22 6 0.000000314 -0.000002457 -0.000001570 23 6 -0.000000149 0.000001126 0.000000109 24 6 0.000000048 -0.000000569 -0.000001043 25 6 -0.000000077 0.000000426 0.000004239 26 6 0.000000201 -0.000001246 -0.000001334 27 6 -0.000000084 0.000000720 -0.000000538 28 6 0.000000100 -0.000000661 -0.000001157 29 6 -0.000000122 0.000001255 -0.000000213 30 6 -0.000000043 0.000000574 -0.000000550 31 6 -0.000000290 0.000001115 -0.000000234 32 1 0.000000135 -0.000001097 -0.000001738 33 1 0.000000172 -0.000001130 0.000001228 34 1 0.000000279 -0.000001998 0.000000782 35 1 -0.000000241 0.000001677 -0.000002107 36 1 -0.000000202 0.000001343 -0.000002424 37 1 -0.000000101 0.000000550 -0.000003460 38 1 -0.000000161 0.000001391 0.000001435 39 1 -0.000000343 0.000002593 0.000000500 40 1 0.000000144 -0.000001002 -0.000000346 41 1 -0.000000430 0.000003198 0.000000513 42 1 0.000000338 -0.000002257 0.000002775 43 1 0.000000443 -0.000003332 -0.000001666 44 1 -0.000000141 0.000001200 0.000004987 45 1 0.000000301 -0.000002262 -0.000001793 46 1 -0.000000170 0.000001272 -0.000000260 47 1 0.000000149 -0.000001269 -0.000001336 48 1 -0.000000317 0.000002280 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001363 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 0.000000080 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 29 57 65 73 DE= 4.32D-11 DEPred=-9.28D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00226 0.00265 0.00352 0.00418 0.00492 Eigenvalues --- 0.00611 0.00969 0.01091 0.01503 0.01563 Eigenvalues --- 0.01675 0.01853 0.01974 0.02062 0.02099 Eigenvalues --- 0.02119 0.02151 0.02186 0.02191 0.02197 Eigenvalues --- 0.02207 0.02211 0.02221 0.02237 0.02261 Eigenvalues --- 0.02276 0.02284 0.02296 0.02328 0.02455 Eigenvalues --- 0.02535 0.02704 0.02950 0.03800 0.03886 Eigenvalues --- 0.04925 0.05185 0.05509 0.05560 0.05622 Eigenvalues --- 0.05711 0.05853 0.06381 0.06548 0.06739 Eigenvalues --- 0.07892 0.08203 0.08399 0.09375 0.11887 Eigenvalues --- 0.13415 0.14167 0.15165 0.15813 0.15888 Eigenvalues --- 0.15984 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16077 0.16107 0.16137 0.16327 0.16368 Eigenvalues --- 0.17646 0.19388 0.20354 0.21596 0.22010 Eigenvalues --- 0.22635 0.22711 0.22933 0.23749 0.24067 Eigenvalues --- 0.24131 0.24489 0.24700 0.24948 0.25157 Eigenvalues --- 0.25293 0.25780 0.26119 0.26711 0.27465 Eigenvalues --- 0.27795 0.28967 0.29656 0.30934 0.31882 Eigenvalues --- 0.32344 0.32916 0.33924 0.34420 0.34522 Eigenvalues --- 0.34591 0.34698 0.34843 0.34851 0.35068 Eigenvalues --- 0.35481 0.35503 0.35537 0.35616 0.35663 Eigenvalues --- 0.35724 0.35765 0.35964 0.36051 0.36521 Eigenvalues --- 0.37027 0.40527 0.41523 0.42236 0.42553 Eigenvalues --- 0.42886 0.43339 0.44082 0.45733 0.46020 Eigenvalues --- 0.46564 0.46713 0.47519 0.47634 0.47837 Eigenvalues --- 0.47900 0.49173 0.49838 0.51286 0.52223 Eigenvalues --- 0.52621 0.53535 0.54679 0.55886 0.61011 Eigenvalues --- 0.63632 0.67130 1.28423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.65879271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37522 0.62478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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-0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 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=-1.555084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710279 2.595268 2 9 0 -3.549847 -0.978301 1.772307 3 9 0 -6.993166 -0.952029 -1.392086 4 8 0 -0.814877 0.230140 -1.271313 5 7 0 -2.110141 2.017350 0.699272 6 7 0 1.553258 -1.056702 0.251094 7 7 0 -1.842833 2.724465 -0.423130 8 7 0 -3.649985 3.570774 0.627761 9 7 0 8.624565 1.003925 -1.667066 10 6 0 -1.512286 -0.225081 -0.138746 11 6 0 -0.879966 -1.585500 0.283939 12 6 0 -1.358459 0.815110 0.998591 13 6 0 -2.998290 -0.432516 -0.467528 14 6 0 -0.816985 -2.562765 -0.894339 15 6 0 0.486867 -1.414873 0.895946 16 6 0 -3.943201 -0.794350 0.490832 17 6 0 -3.470583 -0.256748 -1.768120 18 6 0 2.655293 -0.987968 1.077177 19 6 0 -5.286947 -0.974793 0.214070 20 6 0 -4.810317 -0.427838 -2.099028 21 6 0 -3.193844 2.528130 1.301899 22 6 0 2.412477 -1.306092 2.384759 23 6 0 -5.696804 -0.783877 -1.096178 24 6 0 3.949643 -0.574724 0.501315 25 6 0 -2.793078 3.643561 -0.419513 26 6 0 5.148123 -0.723115 1.210037 27 6 0 3.983999 -0.018787 -0.783160 28 6 0 6.352240 -0.316826 0.657978 29 6 0 5.183040 0.388970 -1.346181 30 6 0 6.372937 0.242725 -0.624820 31 6 0 7.618216 0.663533 -1.201761 32 1 0 -1.533989 -2.002949 1.054643 33 1 0 -0.303058 1.077080 1.095262 34 1 0 -1.721776 0.427227 1.949186 35 1 0 -0.154807 -2.176400 -1.669799 36 1 0 -1.811681 -2.712791 -1.320751 37 1 0 -0.436224 -3.529534 -0.556748 38 1 0 -1.005256 1.178603 -1.369845 39 1 0 -2.756036 0.015042 -2.535237 40 1 0 -5.984593 -1.252158 0.993800 41 1 0 -5.164873 -0.289000 -3.112987 42 1 0 -3.601936 2.117661 2.214116 43 1 0 3.096831 -1.312726 3.220020 44 1 0 -2.862584 4.390586 -1.196837 45 1 0 5.149730 -1.170891 2.197674 46 1 0 3.056712 0.090678 -1.332914 47 1 0 7.276216 -0.436339 1.212103 48 1 0 5.202010 0.821205 -2.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749422 4.676593 0.000000 4 O 4.603171 4.266616 6.291532 0.000000 5 N 5.071042 3.492575 6.085633 2.958890 0.000000 6 N 2.560267 5.325591 8.703583 3.095439 4.803243 7 N 5.961652 4.630800 6.401673 2.828031 1.353237 8 N 7.154700 4.691918 5.975984 4.775369 2.188461 9 N 9.349834 12.805265 15.742137 9.479368 11.039044 10 C 3.851522 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116440 6.370366 2.391567 3.829668 12 C 3.661391 2.935496 6.370874 2.406270 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922274 4.134013 6.402143 2.818232 5.018894 15 C 1.745966 4.153753 7.835829 3.016225 4.308513 16 C 5.231404 1.353050 3.587831 3.733785 3.362917 17 C 6.247533 3.614075 3.610181 2.745297 3.620822 18 C 2.535068 6.243961 9.959483 4.363630 5.646601 19 C 6.538408 2.333588 2.343382 4.863912 4.390949 20 C 7.394979 4.108410 2.353587 4.132989 4.593515 21 C 5.937417 3.555711 5.814113 4.190664 1.341071 22 C 1.716224 6.002653 10.141797 5.112991 5.860051 23 C 7.493178 3.588235 1.340296 4.989200 4.892307 24 C 3.982660 7.617128 11.111814 5.146908 6.593862 25 C 7.096597 5.170917 6.301277 4.036123 2.088695 26 C 4.708263 8.719859 12.419112 6.528641 7.775180 27 C 4.968186 8.013109 11.033580 4.830059 6.594088 28 C 6.082093 9.986522 13.516883 7.442372 8.778495 29 C 6.286815 9.373244 12.249913 6.000486 7.747643 30 C 6.761083 10.280990 13.441311 7.216840 8.767276 31 C 8.192487 11.673317 14.701658 8.444508 10.004383 32 H 2.777007 2.372473 6.074005 3.303616 4.076891 33 H 3.338405 3.901874 7.420359 2.565140 2.075202 34 H 3.336910 2.312712 6.391713 3.351554 2.059515 35 H 4.386460 4.980947 6.952652 2.527038 5.198400 36 H 4.789863 3.949264 5.472948 3.107556 5.152068 37 H 3.830240 4.650584 7.094703 3.845664 5.928533 38 H 5.213094 4.582608 6.355719 0.972386 2.491086 39 H 6.453395 4.491303 4.493917 2.326343 3.858558 40 H 6.945163 2.570809 2.607633 5.835573 5.078170 41 H 8.347635 5.191295 2.596876 4.752235 5.402218 42 H 5.814315 3.127761 5.824786 4.845477 2.128442 43 H 2.453392 6.810729 11.099984 6.152557 6.675037 44 H 8.044144 6.173580 6.755987 4.637668 3.129481 45 H 4.442692 8.712099 12.664288 7.040830 8.069436 46 H 4.894769 7.377787 10.103999 3.874590 5.876922 47 H 6.784172 10.854087 14.514235 8.489837 9.715312 48 H 7.107573 9.835947 12.359837 6.139608 8.008536 6 7 8 9 10 6 N 0.000000 7 N 5.126912 0.000000 8 N 6.973460 2.255307 0.000000 9 N 7.611104 10.680545 12.748314 0.000000 10 C 3.200176 2.981603 4.423325 10.324823 0.000000 11 C 2.490238 4.472455 5.863308 10.042293 1.558599 12 C 3.541260 2.429309 3.603095 10.334512 1.548933 13 C 4.650012 3.362079 4.201273 11.772553 1.536012 14 C 3.032869 5.406404 6.925531 10.122315 2.553259 15 C 1.296654 4.929663 6.483991 8.868018 2.546135 16 C 5.507937 4.198682 4.377103 12.877852 2.574836 17 C 5.473219 3.653245 4.519110 12.161090 2.547703 18 C 1.378992 6.022143 7.793627 6.865182 4.407854 19 C 6.840796 5.094355 4.849017 14.176888 3.864532 20 C 6.812755 4.642371 4.977012 13.517862 3.841982 21 C 6.040712 2.199887 1.322737 12.280585 3.533167 22 C 2.313651 6.499022 7.976484 7.768109 4.789616 23 C 7.379225 5.254955 5.111205 14.443813 4.328870 24 C 2.457148 6.729935 8.657684 5.389704 5.510408 25 C 6.436833 1.322013 1.355127 11.785017 4.084808 26 C 3.735493 7.964076 9.807305 4.831774 6.813832 27 C 2.838212 6.450351 8.552973 4.833434 5.537778 28 C 4.872700 8.807807 10.731209 3.509084 7.905312 29 C 4.220967 7.461196 9.593886 3.510731 6.830984 30 C 5.068041 8.584788 10.635028 2.595290 7.914029 31 C 6.469444 9.714173 11.780134 1.159790 9.235026 32 H 3.327487 4.962624 5.977128 10.938245 2.141369 33 H 2.951534 2.718510 4.199879 9.345494 2.163477 34 H 3.976356 3.304518 3.917402 10.975274 2.197464 35 H 2.803755 5.331237 7.108098 9.337657 2.827458 36 H 4.066465 5.510938 6.830757 11.083733 2.770464 37 H 3.274988 6.411622 7.883254 10.192299 3.500292 38 H 3.764309 1.996870 4.087481 9.635990 1.934688 39 H 5.242355 3.554702 4.842203 11.456425 2.710672 40 H 7.576874 5.914000 5.370760 15.019907 4.726423 41 H 7.552462 5.229938 5.584437 13.925191 4.710795 42 H 6.364437 3.227649 2.151829 12.875998 3.923141 43 H 3.355993 7.346545 8.722837 7.733455 5.805879 44 H 7.160245 2.101066 2.149709 11.985207 4.924149 45 H 4.091066 8.422490 10.118448 5.633872 7.122911 46 H 2.466969 5.636495 7.806093 5.652138 4.733021 47 H 5.836150 9.788857 11.652479 3.490276 8.894223 48 H 4.853316 7.545020 9.732763 3.492902 7.143028 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528857 0.000000 14 C 1.532107 3.909785 3.078672 0.000000 15 C 1.507282 2.896306 3.869161 2.494556 0.000000 16 C 3.170510 3.086919 1.393641 3.849574 4.491622 17 C 3.561997 3.642065 1.394810 3.622539 4.909166 18 C 3.672101 4.400848 5.887073 4.292269 2.217468 19 C 4.449643 4.387738 2.448794 4.871425 5.830571 20 C 4.739871 4.801613 2.438290 4.685712 6.164760 21 C 4.828275 2.528849 3.454640 6.032424 5.409225 22 C 3.915571 4.543227 6.178598 4.770863 2.436467 23 C 5.074371 5.076027 2.792961 5.197866 6.527212 24 C 4.939033 5.509525 7.016598 5.349851 3.585025 25 C 5.612301 3.474088 4.081522 6.530612 6.170594 26 C 6.159482 6.689279 8.322422 6.587505 4.722763 27 C 5.220292 5.693143 7.001654 5.434486 4.122910 28 C 7.352160 7.800781 9.418735 7.671488 5.972013 29 C 6.581478 6.962094 8.269282 6.702029 5.507723 30 C 7.534776 7.920705 9.396839 7.722590 6.301284 31 C 8.915411 9.243658 10.698160 9.036378 7.718568 32 H 1.093615 2.824076 2.632003 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179846 2.621744 34 H 2.744588 1.089074 2.865161 4.224255 3.062801 35 H 2.166128 4.185477 3.545699 1.090457 2.752220 36 H 2.171153 4.246274 2.708447 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726575 38 H 3.223502 2.422059 2.716996 3.776161 3.753179 39 H 3.745547 3.883461 2.129417 3.619054 4.932960 40 H 5.164517 5.067024 3.424223 5.655699 6.474245 41 H 5.619648 5.710772 3.422446 5.384843 7.020064 42 H 4.984788 2.864844 3.749534 6.270952 5.561895 43 H 4.950746 5.414059 7.177971 5.814508 3.496236 44 H 6.468159 4.457166 4.879818 7.254314 7.021532 45 H 6.339678 6.909307 8.604575 6.862911 4.847299 46 H 4.573972 5.045241 6.138866 4.715786 3.720028 47 H 8.288870 8.727504 10.410891 8.628945 6.866786 48 H 7.047604 7.361199 8.504328 7.054789 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627323 6.793876 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501177 4.154173 6.828312 4.223141 4.787175 22 C 6.651577 7.277219 1.367456 8.006421 8.546604 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895906 7.766029 1.475713 9.249711 9.138943 25 C 4.674031 4.182125 7.305880 5.286776 4.844204 26 C 9.120006 9.130663 2.510379 10.485513 10.497982 27 C 8.066292 7.523136 2.483068 9.373306 8.901620 28 C 10.307865 10.118173 3.780685 11.666219 11.498526 29 C 9.384196 8.687933 3.762728 10.673090 10.054906 30 C 10.427987 9.922273 4.269927 11.753254 11.299917 31 C 11.775256 11.141327 5.705403 13.085562 12.508582 32 H 2.753706 3.842864 4.310542 3.981000 4.812582 33 H 4.137418 4.473396 3.607851 5.461303 5.725701 34 H 2.924683 4.164674 4.682083 4.205559 5.163163 35 H 4.574967 3.832637 4.105473 5.597471 4.991541 36 H 3.391995 2.997373 5.355271 4.177773 3.849487 37 H 4.569195 4.624487 4.322817 5.536278 5.579591 38 H 3.998273 2.880399 4.907296 5.047651 4.194146 39 H 3.349861 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400879 4.638240 7.077462 4.050027 5.151986 43 H 7.568304 8.314298 2.211832 8.912781 9.570699 44 H 5.558734 4.721625 8.034111 6.054377 5.274924 45 H 9.259400 9.532732 2.740655 10.625317 10.872733 46 H 7.287531 6.551008 2.670796 8.552487 7.921234 47 H 11.248277 11.153819 4.655689 12.614241 12.531878 48 H 9.708738 8.758032 4.630040 10.943860 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877840 0.000000 23 C 4.794264 8.840252 0.000000 24 C 7.829308 2.538728 9.780064 0.000000 25 C 2.089990 7.711084 5.337762 8.006631 0.000000 26 C 8.953628 3.033743 11.087594 1.400236 9.207930 27 C 7.896563 3.763316 9.716032 1.400044 7.711927 28 C 9.981791 4.413860 12.185018 2.421472 10.024096 29 C 9.042153 4.946632 10.945732 2.421408 8.664268 30 C 10.022905 5.209765 12.122488 2.794416 9.778736 31 C 11.253697 6.621350 13.393875 4.229915 10.857602 32 H 4.831867 4.222488 4.841610 5.693524 5.970052 33 H 3.241125 3.836202 6.112124 4.600728 3.883499 34 H 2.645706 4.504017 5.151878 5.938453 4.135605 35 H 6.340296 4.877276 5.742986 4.911783 6.511193 36 H 6.021290 5.792505 4.343423 6.409688 6.494504 37 H 6.910451 4.659534 5.958465 5.393165 7.551615 38 H 3.708013 5.652580 5.092823 5.579106 3.189899 39 H 4.607700 7.257085 3.370056 7.384755 4.200454 40 H 4.708905 8.511666 2.161045 9.969479 6.012594 41 H 5.595748 9.416789 2.143682 9.809140 5.324026 42 H 1.080353 6.922743 4.874980 8.198108 3.149384 43 H 7.616033 1.079835 9.810058 2.943346 8.514811 44 H 3.134032 8.550219 5.900678 8.599097 1.080329 45 H 9.170627 2.746968 11.342245 2.161771 9.649705 46 H 7.207834 4.023320 8.800280 2.145806 6.904877 47 H 10.882018 5.078145 13.181358 3.404476 10.986284 48 H 9.309607 5.884899 11.086388 3.404585 8.693453 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145129 8.074216 7.523543 8.389465 33 H 5.741886 4.807105 6.813750 6.044122 6.944332 34 H 7.004651 6.341964 8.210394 7.650973 8.496112 35 H 6.206977 4.750909 7.156691 5.931143 7.039573 36 H 7.668283 6.413780 8.735309 7.651645 8.729683 37 H 6.494802 5.649335 7.607911 6.895941 7.784552 38 H 6.938039 5.164359 7.776961 6.238516 7.474534 39 H 8.777681 6.964122 9.657508 8.036330 9.329506 40 H 11.147377 10.200570 12.376796 11.527568 12.552416 41 H 11.190839 9.444733 12.118781 10.519531 11.815023 42 H 9.254281 8.431755 10.365034 9.635346 10.539120 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803796 8.154104 10.512519 8.987063 10.140355 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257961 3.317141 0.000000 34 H 9.860008 2.596387 1.778836 0.000000 35 H 8.288798 3.058564 4.272315 4.725602 0.000000 36 H 10.016820 2.494691 4.740906 4.534344 1.776170 37 H 9.103398 2.476314 4.895689 4.856779 1.774556 38 H 8.640475 4.034845 2.565178 3.477633 3.474087 39 H 10.479685 4.295687 4.508387 4.620566 3.509672 40 H 13.911390 4.513897 6.141294 4.680246 6.475754 41 H 12.960227 5.787061 6.573643 6.163886 5.544892 42 H 11.818398 4.753968 3.635552 2.542196 6.738431 43 H 6.625758 5.158464 4.667442 5.278392 5.935437 44 H 11.123764 6.907360 4.773281 5.187207 7.119063 45 H 4.584178 6.831613 6.000132 7.059272 6.641273 46 H 4.599204 5.581956 4.261113 5.806840 3.945503 47 H 2.674588 8.949792 7.729779 9.069339 8.158020 48 H 2.675619 8.054466 6.494119 8.154310 6.174994 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974378 4.811598 0.000000 39 H 3.131750 4.675464 2.403590 0.000000 40 H 4.990370 6.194759 6.024054 4.948079 0.000000 41 H 4.508966 6.276586 4.742871 2.495743 4.297129 42 H 6.247685 7.042033 4.524307 5.262405 4.303708 43 H 6.831710 5.626783 6.640835 8.315167 9.350507 44 H 7.181763 8.308143 3.714355 4.576904 6.810756 45 H 7.950975 6.659799 7.492073 9.290211 11.199512 46 H 5.617903 5.090086 4.205298 5.936274 9.431968 47 H 9.705022 8.495789 8.823677 10.718787 13.287674 48 H 7.919611 7.341613 6.292809 8.001152 11.855565 41 42 43 44 45 41 H 0.000000 42 H 6.050852 0.000000 43 H 10.459959 7.592949 0.000000 44 H 5.556139 4.165025 9.356870 0.000000 45 H 11.634942 9.349145 2.297761 10.327144 0.000000 46 H 8.420646 7.812022 4.764489 7.317499 4.293871 47 H 13.172275 11.218786 4.718797 11.484663 2.456188 48 H 10.454761 9.996598 6.316754 8.892998 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616445845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195005166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1515 412. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2291 1673. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000391 -0.000002695 -0.000001762 2 9 0.000000243 -0.000001782 -0.000000358 3 9 -0.000000190 0.000001464 0.000000108 4 8 -0.000000162 0.000001285 0.000000517 5 7 0.000000130 -0.000000529 0.000002389 6 7 0.000000074 -0.000000140 -0.000001144 7 7 -0.000000346 0.000000267 0.000002965 8 7 0.000000204 -0.000000581 0.000004292 9 7 -0.000000339 0.000001622 -0.000000023 10 6 -0.000000023 0.000000047 0.000000029 11 6 0.000000015 -0.000000230 -0.000001486 12 6 0.000000160 -0.000001069 0.000001137 13 6 -0.000000006 0.000000519 0.000000057 14 6 -0.000000131 0.000000947 -0.000002357 15 6 0.000000074 -0.000001102 -0.000001422 16 6 0.000000056 -0.000000489 -0.000000152 17 6 -0.000000211 0.000001769 0.000000321 18 6 0.000000272 -0.000001118 -0.000001224 19 6 -0.000000060 -0.000000162 -0.000000200 20 6 -0.000000301 0.000002110 0.000000340 21 6 0.000000195 -0.000001358 0.000003275 22 6 0.000000325 -0.000002520 -0.000001714 23 6 -0.000000140 0.000001133 0.000000069 24 6 0.000000049 -0.000000606 -0.000001094 25 6 0.000000164 0.000000398 0.000004148 26 6 -0.000000011 -0.000001318 -0.000001467 27 6 -0.000000115 0.000000673 -0.000000247 28 6 0.000000091 -0.000000803 -0.000001037 29 6 -0.000000337 0.000001378 -0.000000303 30 6 -0.000000247 0.000000517 -0.000000427 31 6 0.000000305 0.000001276 -0.000000470 32 1 0.000000132 -0.000001122 -0.000001728 33 1 0.000000191 -0.000001147 0.000001232 34 1 0.000000272 -0.000001996 0.000000779 35 1 -0.000000245 0.000001684 -0.000002106 36 1 -0.000000222 0.000001330 -0.000002447 37 1 -0.000000080 0.000000532 -0.000003459 38 1 -0.000000204 0.000001384 0.000001429 39 1 -0.000000366 0.000002537 0.000000463 40 1 0.000000132 -0.000000960 -0.000000357 41 1 -0.000000406 0.000003166 0.000000535 42 1 0.000000358 -0.000002262 0.000002830 43 1 0.000000408 -0.000003346 -0.000001678 44 1 -0.000000164 0.000001211 0.000004972 45 1 0.000000326 -0.000002335 -0.000001821 46 1 -0.000000187 0.000001354 -0.000000241 47 1 0.000000209 -0.000001326 -0.000001383 48 1 -0.000000282 0.000002393 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000113 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 57 65 74 DE= -3.18D-12 DEPred=-1.56D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00206 0.00383 0.00448 0.00490 Eigenvalues --- 0.00567 0.00943 0.01145 0.01485 0.01642 Eigenvalues --- 0.01685 0.01880 0.01997 0.02068 0.02100 Eigenvalues --- 0.02126 0.02152 0.02184 0.02197 0.02202 Eigenvalues --- 0.02210 0.02212 0.02228 0.02251 0.02266 Eigenvalues --- 0.02276 0.02282 0.02307 0.02363 0.02462 Eigenvalues --- 0.02557 0.02778 0.02951 0.03767 0.03961 Eigenvalues --- 0.04789 0.04978 0.05466 0.05580 0.05630 Eigenvalues --- 0.05720 0.05916 0.06308 0.06627 0.07228 Eigenvalues --- 0.07847 0.08290 0.08423 0.09384 0.11586 Eigenvalues --- 0.12900 0.13949 0.15066 0.15838 0.15923 Eigenvalues --- 0.15981 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16022 0.16083 0.16131 0.16280 0.16877 Eigenvalues --- 0.17794 0.18997 0.20895 0.21517 0.22312 Eigenvalues --- 0.22629 0.22763 0.23022 0.23870 0.24060 Eigenvalues --- 0.24203 0.24474 0.24767 0.24954 0.25168 Eigenvalues --- 0.25249 0.25829 0.25940 0.26783 0.27038 Eigenvalues --- 0.27726 0.29360 0.29553 0.31138 0.32139 Eigenvalues --- 0.32342 0.32658 0.33896 0.34438 0.34517 Eigenvalues --- 0.34624 0.34723 0.34778 0.34857 0.35204 Eigenvalues --- 0.35471 0.35530 0.35560 0.35625 0.35652 Eigenvalues --- 0.35684 0.35771 0.35988 0.36043 0.36332 Eigenvalues --- 0.37227 0.40135 0.41681 0.42015 0.42740 Eigenvalues --- 0.43230 0.43692 0.44185 0.45617 0.46193 Eigenvalues --- 0.46547 0.46641 0.47546 0.47652 0.47834 Eigenvalues --- 0.47958 0.48864 0.49888 0.51416 0.51953 Eigenvalues --- 0.52460 0.53597 0.54773 0.56057 0.60818 Eigenvalues --- 0.63791 0.67062 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.38788113D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50561 0.49439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79162 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 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D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.536677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757851 -1.710331 2.595251 2 9 0 -3.549840 -0.978244 1.772320 3 9 0 -6.993178 -0.952017 -1.392054 4 8 0 -0.814882 0.230114 -1.271342 5 7 0 -2.110107 2.017346 0.699252 6 7 0 1.553249 -1.056718 0.251088 7 7 0 -1.842831 2.724443 -0.423169 8 7 0 -3.649917 3.570805 0.627790 9 7 0 8.624542 1.003996 -1.667030 10 6 0 -1.512283 -0.225094 -0.138765 11 6 0 -0.879974 -1.585518 0.283920 12 6 0 -1.358428 0.815102 0.998563 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816997 -2.562783 -0.894357 15 6 0 0.486858 -1.414902 0.895931 16 6 0 -3.943201 -0.794318 0.490843 17 6 0 -3.470591 -0.256779 -1.768124 18 6 0 2.655282 -0.987989 1.077176 19 6 0 -5.286950 -0.974755 0.214093 20 6 0 -4.810328 -0.427866 -2.099021 21 6 0 -3.193773 2.528158 1.301920 22 6 0 2.412463 -1.306134 2.384752 23 6 0 -5.696813 -0.783871 -1.096156 24 6 0 3.949630 -0.574728 0.501323 25 6 0 -2.793052 3.643563 -0.419521 26 6 0 5.148109 -0.723110 1.210047 27 6 0 3.983984 -0.018779 -0.783147 28 6 0 6.352224 -0.316801 0.657995 29 6 0 5.183021 0.388997 -1.346161 30 6 0 6.372918 0.242761 -0.624798 31 6 0 7.618196 0.663589 -1.201730 32 1 0 -1.534003 -2.002962 1.054622 33 1 0 -0.303023 1.077064 1.095211 34 1 0 -1.721730 0.427228 1.949166 35 1 0 -0.154821 -2.176417 -1.669819 36 1 0 -1.811693 -2.712811 -1.320767 37 1 0 -0.436232 -3.529552 -0.556768 38 1 0 -1.005269 1.178575 -1.369888 39 1 0 -2.756046 0.014985 -2.535254 40 1 0 -5.984594 -1.252093 0.993836 41 1 0 -5.164887 -0.289052 -3.112981 42 1 0 -3.601835 2.117703 2.214157 43 1 0 3.096813 -1.312777 3.220015 44 1 0 -2.862575 4.390582 -1.196850 45 1 0 5.149718 -1.170892 2.197680 46 1 0 3.056697 0.090681 -1.332902 47 1 0 7.276199 -0.436307 1.212123 48 1 0 5.201990 0.821242 -2.340166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749405 4.676593 0.000000 4 O 4.603190 4.266615 6.291529 0.000000 5 N 5.071052 3.492544 6.085644 2.958892 0.000000 6 N 2.560267 5.325582 8.703580 3.095445 4.803217 7 N 5.961680 4.630760 6.401653 2.828029 1.353237 8 N 7.154699 4.691887 5.976042 4.775388 2.188460 9 N 9.349836 12.805233 15.742134 9.479356 11.038970 10 C 3.851530 2.893289 5.669158 1.405814 2.467429 11 C 2.835543 3.116456 6.370359 2.391568 3.829668 12 C 3.661402 2.935486 6.370884 2.406267 1.449137 13 C 5.012190 2.370433 4.133249 2.419188 2.855184 14 C 3.922267 4.134050 6.402147 2.818226 5.018895 15 C 1.745967 4.153752 7.835820 3.016236 4.308507 16 C 5.231396 1.353050 3.587831 3.733783 3.362904 17 C 6.247526 3.614075 3.610181 2.745295 3.620844 18 C 2.535069 6.243946 9.959476 4.363640 5.646574 19 C 6.538395 2.333589 2.343382 4.863910 4.390944 20 C 7.394966 4.108409 2.353587 4.132986 4.593538 21 C 5.937409 3.555687 5.814172 4.190681 1.341071 22 C 1.716224 6.002636 10.141782 5.113007 5.860040 23 C 7.493163 3.588235 1.340295 4.989198 4.892317 24 C 3.982660 7.617106 11.111807 5.146911 6.593818 25 C 7.096615 5.170880 6.301289 4.036136 2.088696 26 C 4.708265 8.719837 12.419105 6.528644 7.775134 27 C 4.968184 8.013083 11.033576 4.830052 6.594032 28 C 6.082096 9.986496 13.516876 7.442370 8.778439 29 C 6.286814 9.373214 12.249909 6.000474 7.747577 30 C 6.761084 10.280961 13.441306 7.216832 8.767210 31 C 8.192490 11.673286 14.701655 8.444498 10.004312 32 H 2.777007 2.372495 6.073985 3.303615 4.076893 33 H 3.338434 3.901870 7.420366 2.565131 2.075203 34 H 3.336900 2.312707 6.391732 3.351552 2.059515 35 H 4.386460 4.980973 6.952656 2.527026 5.198393 36 H 4.789856 3.949312 5.472958 3.107553 5.152079 37 H 3.830225 4.650632 7.094711 3.845657 5.928534 38 H 5.213127 4.582595 6.355703 0.972386 2.491093 39 H 6.453392 4.491303 4.493916 2.326343 3.858590 40 H 6.945148 2.570809 2.607634 5.835571 5.078156 41 H 8.347621 5.191294 2.596875 4.752232 5.402248 42 H 5.814288 3.127748 5.824873 4.845493 2.128441 43 H 2.453390 6.810707 11.099966 6.152574 6.675027 44 H 8.044169 6.173540 6.755986 4.637681 3.129482 45 H 4.442697 8.712081 12.664282 7.040838 8.069400 46 H 4.894765 7.377760 10.103995 3.874579 5.876866 47 H 6.784176 10.854061 14.514228 8.489836 9.715255 48 H 7.107572 9.835915 12.359834 6.139591 8.008463 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973436 2.255305 0.000000 9 N 7.611103 10.680498 12.748218 0.000000 10 C 3.200168 2.981596 4.423339 10.324799 0.000000 11 C 2.490238 4.472453 5.863318 10.042292 1.558599 12 C 3.541227 2.429311 3.603095 10.334445 1.548933 13 C 4.650007 3.362060 4.201300 11.772537 1.536011 14 C 3.032877 5.406395 6.925552 10.122331 2.553259 15 C 1.296653 4.929670 6.483986 8.868018 2.546135 16 C 5.507931 4.198648 4.377107 12.877830 2.574836 17 C 5.473216 3.653244 4.519177 12.161086 2.547702 18 C 1.378992 6.022143 7.793592 6.865183 4.407848 19 C 6.840791 5.094323 4.849035 14.176872 3.864533 20 C 6.812751 4.642367 4.977089 13.517861 3.841981 21 C 6.040679 2.199887 1.322737 12.280485 3.533183 22 C 2.313651 6.499038 7.976459 7.768112 4.789616 23 C 7.379222 5.254936 5.111259 14.443807 4.328870 24 C 2.457147 6.729920 8.657630 5.389706 5.510395 25 C 6.436823 1.322012 1.355128 11.784951 4.084814 26 C 3.735493 7.964060 9.807242 4.831775 6.813820 27 C 2.838209 6.450320 8.552912 4.833435 5.537757 28 C 4.872700 8.807781 10.731133 3.509085 7.905296 29 C 4.220964 7.461155 9.593810 3.510733 6.830960 30 C 5.068040 8.584751 10.634946 2.595291 7.914008 31 C 6.469444 9.714129 11.780043 1.159790 9.235004 32 H 3.327488 4.962619 5.977135 10.938246 2.141369 33 H 2.951493 2.718519 4.199872 9.345412 2.163475 34 H 3.976311 3.304518 3.917399 10.975194 2.197465 35 H 2.803768 5.331223 7.108112 9.337679 2.827453 36 H 4.066474 5.510933 6.830795 11.083752 2.770471 37 H 3.274993 6.411616 7.883274 10.192319 3.500293 38 H 3.764321 1.996871 4.087498 9.635976 1.934686 39 H 5.242354 3.554719 4.842283 11.456428 2.710672 40 H 7.576868 5.913961 5.370759 15.019887 4.726423 41 H 7.552459 5.229943 5.584532 13.925197 4.710793 42 H 6.364392 3.227648 2.151831 12.875879 3.923158 43 H 3.355992 7.346565 8.722808 7.733462 5.805879 44 H 7.160245 2.101067 2.149710 11.985154 4.924155 45 H 4.091069 8.422484 10.118391 5.633873 7.122905 46 H 2.466962 5.636462 7.806040 5.652139 4.732997 47 H 5.836150 9.788832 11.652399 3.490275 8.894208 48 H 4.853312 7.544969 9.732683 3.492903 7.143000 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532106 3.909783 3.078679 0.000000 15 C 1.507282 2.896296 3.869157 2.494554 0.000000 16 C 3.170516 3.086918 1.393640 3.849598 4.491619 17 C 3.561983 3.642076 1.394810 3.622525 4.909159 18 C 3.672102 4.400816 5.887067 4.292276 2.217468 19 C 4.449645 4.387741 2.448794 4.871446 5.830566 20 C 4.739857 4.801625 2.438290 4.685699 6.164751 21 C 4.828283 2.528849 3.454672 6.032444 5.409213 22 C 3.915571 4.543213 6.178591 4.770862 2.436467 23 C 5.074365 5.076036 2.792962 5.197870 6.527204 24 C 4.939032 5.509478 7.016588 5.349861 3.585024 25 C 5.612307 3.474090 4.081526 6.530620 6.170599 26 C 6.159484 6.689233 8.322412 6.587518 4.722764 27 C 5.220287 5.693085 7.001640 5.434496 4.122906 28 C 7.352161 7.800727 9.418722 7.671503 5.972014 29 C 6.581473 6.962029 8.269266 6.702041 5.507720 30 C 7.534775 7.920643 9.396824 7.722604 6.301283 31 C 8.915410 9.243593 10.698144 9.036394 7.718568 32 H 1.093616 2.824084 2.631993 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179837 2.621739 34 H 2.744585 1.089074 2.865169 4.224255 3.062777 35 H 2.166126 4.185465 3.545703 1.090457 2.752223 36 H 2.171153 4.246282 2.708463 1.092591 3.446978 37 H 2.164008 4.705902 4.020415 1.092515 2.726568 38 H 3.223506 2.422063 2.716984 3.776153 3.753198 39 H 3.745530 3.883476 2.129418 3.619025 4.932954 40 H 5.164523 5.067024 3.424223 5.655727 6.474240 41 H 5.619630 5.710787 3.422445 5.384821 7.020053 42 H 4.984796 2.864841 3.749577 6.270975 5.561872 43 H 4.950746 5.414046 7.177963 5.814506 3.496235 44 H 6.468165 4.457169 4.879816 7.254322 7.021544 45 H 6.339684 6.909271 8.604569 6.862925 4.847304 46 H 4.573963 5.045181 6.138851 4.715792 3.720021 47 H 8.288873 8.727452 10.410879 8.628961 6.866788 48 H 7.047597 7.361130 8.504311 7.054800 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627312 6.793874 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755647 1.390560 8.132484 2.424202 0.000000 21 C 3.501190 4.154236 6.828268 4.223170 4.787247 22 C 6.651564 7.277214 1.367455 8.006406 8.546594 23 C 2.365128 2.384414 8.632643 1.386066 1.385039 24 C 7.895892 7.766026 1.475713 9.249699 9.138939 25 C 4.674012 4.182160 7.305869 5.286763 4.844240 26 C 9.119991 9.130660 2.510379 10.485500 10.497979 27 C 8.066274 7.523132 2.483066 9.373292 8.901618 28 C 10.307848 10.118169 3.780686 11.666205 11.498523 29 C 9.384175 8.687928 3.762727 10.673075 10.054904 30 C 10.427967 9.922269 4.269927 11.753239 11.299915 31 C 11.775236 11.141323 5.705404 13.085546 12.508581 32 H 2.753706 3.842840 4.310544 3.980993 4.812556 33 H 4.137418 4.473401 3.607816 5.461306 5.725708 34 H 2.924690 4.164689 4.682034 4.205572 5.163182 35 H 4.574984 3.832623 4.105487 5.597488 4.991531 36 H 3.392031 2.997359 5.355278 4.177804 3.849476 37 H 4.569225 4.624473 4.322820 5.536305 5.579579 38 H 3.998258 2.880390 4.907316 5.047635 4.194134 39 H 3.349861 1.083013 6.583166 3.865743 2.146273 40 H 2.151708 3.865137 8.644314 1.082414 3.409401 41 H 3.838666 2.163405 8.899493 3.399193 1.083096 42 H 3.400912 4.638314 7.077398 4.050082 5.152075 43 H 7.568288 8.314293 2.211831 8.912762 9.570689 44 H 5.558709 4.721653 8.034113 6.054354 5.274950 45 H 9.259389 9.532730 2.740656 10.625307 10.872729 46 H 7.287513 6.551003 2.670794 8.552474 7.921232 47 H 11.248260 11.153815 4.655689 12.614227 12.531874 48 H 9.708716 8.758027 4.630039 10.943844 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877805 0.000000 23 C 4.794321 8.840239 0.000000 24 C 7.829244 2.538729 9.780058 0.000000 25 C 2.089992 7.711086 5.337774 8.006604 0.000000 26 C 8.953556 3.033745 11.087587 1.400235 9.207897 27 C 7.896492 3.763316 9.716026 1.400043 7.711887 28 C 9.981708 4.413863 12.185010 2.421473 10.024051 29 C 9.042070 4.946633 10.945726 2.421408 8.664215 30 C 10.022817 5.209767 12.122482 2.794417 9.778682 31 C 11.253601 6.621353 13.393869 4.229917 10.857540 32 H 4.831877 4.222489 4.841592 5.693525 5.970054 33 H 3.241117 3.836198 6.112131 4.600671 3.883501 34 H 2.645703 4.503979 5.151896 5.938391 4.135605 35 H 6.340306 4.877283 5.742991 4.911800 6.511197 36 H 6.021328 5.792504 4.343434 6.409699 6.494521 37 H 6.910470 4.659527 5.958473 5.393174 7.551623 38 H 3.708029 5.652609 5.092809 5.579115 3.189912 39 H 4.607771 7.257086 3.370056 7.384758 4.200509 40 H 4.708917 8.511647 2.161045 9.969463 6.012568 41 H 5.595831 9.416781 2.143682 9.809140 5.324077 42 H 1.080353 6.922683 4.875063 8.198025 3.149387 43 H 7.615993 1.079835 9.810042 2.943348 8.514814 44 H 3.134034 8.550233 5.900679 8.599084 1.080329 45 H 9.170562 2.746972 11.342239 2.161771 9.649680 46 H 7.207771 4.023318 8.800274 2.145805 6.904840 47 H 10.881931 5.078148 13.181350 3.404477 10.986238 48 H 9.309522 5.884900 11.086382 3.404585 8.693393 26 27 28 29 30 26 C 0.000000 27 C 2.413314 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425247 0.000000 30 C 2.408261 2.408419 1.399677 1.399144 0.000000 31 C 3.720340 3.721335 2.454063 2.454859 1.435501 32 H 6.805351 6.145125 8.074220 7.523540 8.389466 33 H 5.741833 4.807029 6.813686 6.044039 6.944255 34 H 7.004588 6.341895 8.210325 7.650897 8.496037 35 H 6.206996 4.750926 7.156712 5.931161 7.039594 36 H 7.668296 6.413791 8.735325 7.651659 8.729699 37 H 6.494814 5.649344 7.607927 6.895954 7.784568 38 H 6.938049 5.164356 7.776963 6.238504 7.474527 39 H 8.777684 6.964125 9.657510 8.036332 9.329508 40 H 11.147361 10.200553 12.376778 11.527550 12.552398 41 H 11.190838 9.444735 12.118782 10.519535 11.815026 42 H 9.254187 8.431669 10.364928 9.635247 10.539012 43 H 2.931807 4.299628 4.260705 5.300779 5.285371 44 H 9.803778 8.154079 10.512489 8.987024 10.140316 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147190 3.394387 47 H 2.147331 3.872223 1.084006 3.406954 2.156693 48 H 3.871942 2.147902 3.406926 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257881 3.317155 0.000000 34 H 9.859930 2.596396 1.778836 0.000000 35 H 8.288820 3.058564 4.272293 4.725593 0.000000 36 H 10.016838 2.494689 4.740906 4.534358 1.776170 37 H 9.103418 2.476319 4.895680 4.856780 1.774556 38 H 8.640465 4.034846 2.565183 3.477637 3.474074 39 H 10.479689 4.295661 4.508393 4.620582 3.509643 40 H 13.911371 4.513896 6.141295 4.680255 6.475777 41 H 12.960232 5.787030 6.573651 6.163906 5.544873 42 H 11.818283 4.753980 3.635538 2.542188 6.738445 43 H 6.625764 5.158463 4.667442 5.278355 5.935442 44 H 11.123716 6.907361 4.773286 5.187208 7.119067 45 H 4.584178 6.831622 6.000094 7.059217 6.641293 46 H 4.599206 5.581948 4.261033 5.806772 3.945516 47 H 2.674588 8.949798 7.729719 9.069269 8.158041 48 H 2.675619 8.054460 6.494030 8.154233 6.175011 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811592 0.000000 39 H 3.131717 4.675434 2.403589 0.000000 40 H 4.990410 6.194797 6.024036 4.948078 0.000000 41 H 4.508941 6.276562 4.742861 2.495741 4.297128 42 H 6.247732 7.042056 4.524322 5.262479 4.303749 43 H 6.831707 5.626774 6.640867 8.315169 9.350482 44 H 7.181776 8.308151 3.714367 4.576956 6.810719 45 H 7.950989 6.659813 7.492089 9.290214 11.199498 46 H 5.617912 5.090091 4.205289 5.936276 9.431951 47 H 9.705039 8.495807 8.823680 10.718789 13.287656 48 H 7.919625 7.341626 6.292789 8.001154 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050951 0.000000 43 H 10.459950 7.592880 0.000000 44 H 5.556184 4.165027 9.356886 0.000000 45 H 11.634941 9.349054 2.297764 10.327133 0.000000 46 H 8.420649 7.811946 4.764489 7.317476 4.293870 47 H 13.172275 11.218675 4.718802 11.484631 2.456188 48 H 10.454767 9.996500 6.316757 8.892951 4.956146 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480037 4.301456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628125 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624334344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202894071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000021 -0.000002666 -0.000002182 2 9 0.000000116 -0.000001662 -0.000000959 3 9 -0.000000476 0.000001346 0.000000070 4 8 0.000000165 0.000001130 -0.000000134 5 7 -0.000000028 -0.000000923 0.000002686 6 7 0.000000356 -0.000000066 -0.000001223 7 7 0.000001292 0.000000622 0.000002873 8 7 -0.000000080 -0.000000266 0.000004456 9 7 -0.000000164 0.000001745 -0.000000057 10 6 -0.000000004 0.000000165 0.000000729 11 6 0.000000046 -0.000000212 -0.000001081 12 6 -0.000000003 -0.000000969 0.000000815 13 6 -0.000000250 0.000000357 -0.000000674 14 6 -0.000000129 0.000000584 -0.000002907 15 6 0.000000143 -0.000000915 -0.000000720 16 6 -0.000000085 -0.000000847 0.000000980 17 6 -0.000000308 0.000001851 0.000000237 18 6 -0.000000680 -0.000001423 -0.000001838 19 6 0.000000285 -0.000000175 -0.000000032 20 6 -0.000000608 0.000002134 0.000000317 21 6 0.000000441 -0.000001367 0.000002534 22 6 0.000000638 -0.000002446 -0.000001048 23 6 0.000000337 0.000001430 -0.000000184 24 6 0.000000335 -0.000000504 -0.000000833 25 6 -0.000001119 -0.000000284 0.000005021 26 6 0.000000804 -0.000001267 -0.000001138 27 6 -0.000000099 0.000001096 -0.000001360 28 6 -0.000000225 -0.000001048 -0.000000526 29 6 -0.000000177 0.000001231 -0.000000074 30 6 0.000000079 0.000000907 -0.000001015 31 6 -0.000000688 0.000000806 -0.000000170 32 1 0.000000352 -0.000001039 -0.000001814 33 1 0.000000099 -0.000001105 0.000001280 34 1 0.000000219 -0.000001986 0.000000788 35 1 -0.000000255 0.000001644 -0.000002080 36 1 -0.000000176 0.000001423 -0.000002366 37 1 -0.000000236 0.000000643 -0.000003379 38 1 -0.000000146 0.000001445 0.000001591 39 1 -0.000000233 0.000002590 0.000000610 40 1 0.000000118 -0.000001066 -0.000000281 41 1 -0.000000478 0.000003202 0.000000448 42 1 0.000000216 -0.000001888 0.000002639 43 1 0.000000559 -0.000003343 -0.000001694 44 1 -0.000000040 0.000001113 0.000004963 45 1 0.000000280 -0.000002323 -0.000001874 46 1 0.000000006 0.000001316 -0.000000208 47 1 0.000000199 -0.000001356 -0.000001281 48 1 -0.000000422 0.000002364 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000717 RMS 0.000000186 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 45 49 55 57 65 75 DE= 3.23D-11 DEPred=-7.54D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00267 0.00363 0.00375 0.00484 Eigenvalues --- 0.00622 0.00968 0.01119 0.01493 0.01639 Eigenvalues --- 0.01681 0.01872 0.02042 0.02051 0.02100 Eigenvalues --- 0.02113 0.02151 0.02182 0.02191 0.02205 Eigenvalues --- 0.02207 0.02214 0.02218 0.02238 0.02258 Eigenvalues --- 0.02275 0.02283 0.02308 0.02339 0.02439 Eigenvalues --- 0.02531 0.02762 0.02934 0.03731 0.03904 Eigenvalues --- 0.04930 0.05218 0.05526 0.05551 0.05621 Eigenvalues --- 0.05697 0.05775 0.06461 0.06698 0.06780 Eigenvalues --- 0.07724 0.08191 0.08377 0.09375 0.12166 Eigenvalues --- 0.13596 0.14243 0.15111 0.15806 0.15906 Eigenvalues --- 0.15973 0.15999 0.16002 0.16004 0.16007 Eigenvalues --- 0.16031 0.16077 0.16132 0.16287 0.16603 Eigenvalues --- 0.17640 0.19149 0.20505 0.21797 0.22175 Eigenvalues --- 0.22675 0.22854 0.22966 0.23749 0.23961 Eigenvalues --- 0.24106 0.24440 0.24575 0.24920 0.24971 Eigenvalues --- 0.25175 0.25765 0.25808 0.26633 0.27270 Eigenvalues --- 0.28185 0.28939 0.29519 0.30534 0.31960 Eigenvalues --- 0.32548 0.32624 0.33845 0.34332 0.34526 Eigenvalues --- 0.34590 0.34668 0.34735 0.34857 0.35129 Eigenvalues --- 0.35467 0.35485 0.35539 0.35612 0.35658 Eigenvalues --- 0.35725 0.35750 0.35950 0.36051 0.36436 Eigenvalues --- 0.36818 0.40318 0.41373 0.42059 0.42633 Eigenvalues --- 0.42949 0.43390 0.44418 0.45787 0.46265 Eigenvalues --- 0.46554 0.46716 0.47422 0.47642 0.47851 Eigenvalues --- 0.47903 0.49337 0.50002 0.51099 0.51300 Eigenvalues --- 0.52510 0.53513 0.54708 0.55943 0.60538 Eigenvalues --- 0.63503 0.66608 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.29509966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82902 0.17098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.388499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710318 2.595257 2 9 0 -3.549840 -0.978261 1.772319 3 9 0 -6.993176 -0.952011 -1.392056 4 8 0 -0.814879 0.230119 -1.271333 5 7 0 -2.110119 2.017348 0.699253 6 7 0 1.553253 -1.056709 0.251091 7 7 0 -1.842832 2.724447 -0.423164 8 7 0 -3.649952 3.570783 0.627760 9 7 0 8.624551 1.003981 -1.667035 10 6 0 -1.512283 -0.225091 -0.138758 11 6 0 -0.879970 -1.585511 0.283930 12 6 0 -1.358438 0.815107 0.998570 13 6 0 -2.998290 -0.432517 -0.467528 14 6 0 -0.816993 -2.562780 -0.894344 15 6 0 0.486863 -1.414891 0.895939 16 6 0 -3.943200 -0.794327 0.490843 17 6 0 -3.470589 -0.256768 -1.768120 18 6 0 2.655287 -0.987983 1.077175 19 6 0 -5.286949 -0.974762 0.214091 20 6 0 -4.810326 -0.427852 -2.099019 21 6 0 -3.193804 2.528144 1.301900 22 6 0 2.412472 -1.306125 2.384754 23 6 0 -5.696810 -0.783866 -1.096158 24 6 0 3.949636 -0.574727 0.501320 25 6 0 -2.793070 3.643552 -0.419535 26 6 0 5.148118 -0.723133 1.210035 27 6 0 3.983989 -0.018760 -0.783143 28 6 0 6.352234 -0.316829 0.657982 29 6 0 5.183027 0.389011 -1.346157 30 6 0 6.372927 0.242752 -0.624803 31 6 0 7.618204 0.663576 -1.201735 32 1 0 -1.533996 -2.002955 1.054635 33 1 0 -0.303034 1.077073 1.095225 34 1 0 -1.721745 0.427233 1.949172 35 1 0 -0.154812 -2.176420 -1.669805 36 1 0 -1.811689 -2.712802 -1.320758 37 1 0 -0.436238 -3.529550 -0.556751 38 1 0 -1.005262 1.178580 -1.369875 39 1 0 -2.756043 0.015003 -2.535246 40 1 0 -5.984593 -1.252108 0.993830 41 1 0 -5.164886 -0.289029 -3.112979 42 1 0 -3.601877 2.117689 2.214131 43 1 0 3.096826 -1.312767 3.220014 44 1 0 -2.862589 4.390568 -1.196867 45 1 0 5.149727 -1.170931 2.197661 46 1 0 3.056700 0.090716 -1.332892 47 1 0 7.276211 -0.436353 1.212103 48 1 0 5.201995 0.821270 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603185 4.266616 6.291531 0.000000 5 N 5.071057 3.492555 6.085632 2.958892 0.000000 6 N 2.560267 5.325584 8.703582 3.095440 4.803224 7 N 5.961678 4.630774 6.401651 2.828030 1.353237 8 N 7.154710 4.691891 5.975992 4.775377 2.188460 9 N 9.349833 12.805242 15.742138 9.479360 11.038993 10 C 3.851530 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370364 2.391567 3.829668 12 C 3.661406 2.935489 6.370877 2.406268 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855182 14 C 3.922266 4.134035 6.402150 2.818228 5.018894 15 C 1.745966 4.153752 7.835825 3.016232 4.308510 16 C 5.231401 1.353049 3.587831 3.733784 3.362906 17 C 6.247531 3.614075 3.610181 2.745297 3.620830 18 C 2.535068 6.243951 9.959480 4.363636 5.646586 19 C 6.538402 2.333588 2.343382 4.863911 4.390940 20 C 7.394974 4.108410 2.353587 4.132988 4.593523 21 C 5.937422 3.555690 5.814130 4.190672 1.341070 22 C 1.716224 6.002644 10.141790 5.113004 5.860053 23 C 7.493172 3.588235 1.340296 4.989199 4.892306 24 C 3.982659 7.617114 11.111812 5.146909 6.593835 25 C 7.096618 5.170887 6.301261 4.036127 2.088695 26 C 4.708263 8.719846 12.419109 6.528645 7.775161 27 C 4.968184 8.013089 11.033580 4.830052 6.594041 28 C 6.082093 9.986506 13.516881 7.442372 8.778467 29 C 6.286814 9.373222 12.249913 6.000477 7.747591 30 C 6.761083 10.280970 13.441311 7.216835 8.767233 31 C 8.192487 11.673296 14.701659 8.444502 10.004335 32 H 2.777005 2.372487 6.073996 3.303616 4.076892 33 H 3.338433 3.901871 7.420361 2.565134 2.075203 34 H 3.336913 2.312708 6.391722 3.351553 2.059514 35 H 4.386453 4.980965 6.952664 2.527034 5.198399 36 H 4.789857 3.949294 5.472958 3.107549 5.152070 37 H 3.830225 4.650608 7.094708 3.845661 5.928533 38 H 5.213118 4.582600 6.355708 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326343 3.858573 40 H 6.945156 2.570810 2.607633 5.835573 5.078157 41 H 8.347630 5.191295 2.596876 4.752235 5.402230 42 H 5.814309 3.127748 5.824822 4.845486 2.128442 43 H 2.453392 6.810718 11.099977 6.152571 6.675042 44 H 8.044169 6.173548 6.755960 4.637671 3.129481 45 H 4.442693 8.712090 12.664284 7.040837 8.069431 46 H 4.894767 7.377765 10.103999 3.874577 5.876865 47 H 6.784173 10.854072 14.514233 8.489839 9.715289 48 H 7.107572 9.835923 12.359839 6.139594 8.008472 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973443 2.255306 0.000000 9 N 7.611104 10.680512 12.748254 0.000000 10 C 3.200169 2.981598 4.423329 10.324808 0.000000 11 C 2.490238 4.472453 5.863309 10.042294 1.558599 12 C 3.541237 2.429310 3.603094 10.334466 1.548933 13 C 4.650008 3.362064 4.201277 11.772544 1.536012 14 C 3.032877 5.406397 6.925536 10.122332 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546135 16 C 5.507932 4.198657 4.377091 12.877838 2.574836 17 C 5.473218 3.653237 4.519133 12.161091 2.547703 18 C 1.378992 6.022146 7.793611 6.865182 4.407850 19 C 6.840793 5.094329 4.849007 14.176879 3.864532 20 C 6.812754 4.642360 4.977035 13.517865 3.841982 21 C 6.040688 2.199887 1.322737 12.280520 3.533173 22 C 2.313651 6.499041 7.976481 7.768108 4.789619 23 C 7.379224 5.254934 5.111213 14.443812 4.328870 24 C 2.457147 6.729927 8.657655 5.389704 5.510400 25 C 6.436825 1.322013 1.355127 11.784976 4.084806 26 C 3.735492 7.964078 9.807282 4.831774 6.813826 27 C 2.838213 6.450319 8.552925 4.833434 5.537762 28 C 4.872699 8.807800 10.731177 3.509085 7.905304 29 C 4.220968 7.461158 9.593828 3.510732 6.830968 30 C 5.068041 8.584764 10.634980 2.595290 7.914016 31 C 6.469445 9.714143 11.780079 1.159790 9.235012 32 H 3.327487 4.962621 5.977127 10.938246 2.141369 33 H 2.951506 2.718516 4.199878 9.345438 2.163476 34 H 3.976326 3.304518 3.917400 10.975219 2.197464 35 H 2.803762 5.331232 7.108105 9.337675 2.827458 36 H 4.066471 5.510928 6.830767 11.083749 2.770465 37 H 3.275000 6.411617 7.883258 10.192327 3.500292 38 H 3.764312 1.996870 4.087489 9.635979 1.934687 39 H 5.242354 3.554706 4.842236 11.456431 2.710672 40 H 7.576871 5.913971 5.370739 15.019895 4.726423 41 H 7.552462 5.229931 5.584470 13.925200 4.710794 42 H 6.364408 3.227649 2.151829 12.875921 3.923149 43 H 3.355993 7.346569 8.722836 7.733455 5.805883 44 H 7.160242 2.101066 2.149709 11.985175 4.924147 45 H 4.091065 8.422505 10.118439 5.633873 7.122910 46 H 2.466970 5.636450 7.806036 5.652138 4.733001 47 H 5.836149 9.788856 11.652452 3.490276 8.894216 48 H 4.853317 7.544968 9.732693 3.492902 7.143008 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849589 4.491621 17 C 3.561991 3.642070 1.394810 3.622533 4.909164 18 C 3.672101 4.400830 5.887070 4.292273 2.217468 19 C 4.449646 4.387737 2.448794 4.871440 5.830568 20 C 4.739865 4.801619 2.438290 4.685709 6.164757 21 C 4.828276 2.528848 3.454651 6.032431 5.409217 22 C 3.915571 4.543225 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509496 7.016593 5.349859 3.585024 25 C 5.612300 3.474089 4.081513 6.530611 6.170597 26 C 6.159482 6.689257 8.322418 6.587508 4.722762 27 C 5.220292 5.693097 7.001645 5.434504 4.122910 28 C 7.352159 7.800752 9.418729 7.671495 5.972013 29 C 6.581479 6.962045 8.269272 6.702049 5.507724 30 C 7.534776 7.920664 9.396831 7.722604 6.301284 31 C 8.915412 9.243614 10.698151 9.036394 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179841 2.621743 34 H 2.744586 1.089074 2.865166 4.224256 3.062787 35 H 2.166127 4.185472 3.545707 1.090457 2.752220 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164008 4.705903 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716988 3.776156 3.753191 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164522 5.067022 3.424223 5.655718 6.474243 41 H 5.619640 5.710779 3.422445 5.384835 7.020060 42 H 4.984791 2.864843 3.749554 6.270963 5.561882 43 H 4.950746 5.414059 7.177970 5.814504 3.496235 44 H 6.468157 4.457167 4.879804 7.254311 7.021539 45 H 6.339676 6.909297 8.604573 6.862907 4.847298 46 H 4.573973 5.045186 6.138855 4.715811 3.720028 47 H 8.288870 8.727480 10.410886 8.628950 6.866786 48 H 7.047605 7.361142 8.504317 7.054813 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501174 4.154199 6.828288 4.223143 4.787203 22 C 6.651571 7.277220 1.367455 8.006414 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138943 25 C 4.674008 4.182129 7.305878 5.286751 4.844205 26 C 9.119998 9.130664 2.510379 10.485506 10.497983 27 C 8.066279 7.523135 2.483067 9.373297 8.901622 28 C 10.307855 10.118173 3.780685 11.666211 11.498527 29 C 9.384182 8.687932 3.762728 10.673081 10.054908 30 C 10.427975 9.922273 4.269927 11.753245 11.299919 31 C 11.775244 11.141327 5.705403 13.085553 12.508585 32 H 2.753708 3.842852 4.310542 3.980998 4.812569 33 H 4.137417 4.473398 3.607832 5.461303 5.725704 34 H 2.924686 4.164682 4.682053 4.205565 5.163173 35 H 4.574982 3.832637 4.105477 5.597488 4.991546 36 H 3.392017 2.997363 5.355274 4.177795 3.849482 37 H 4.569210 4.624479 4.322824 5.536292 5.579585 38 H 3.998264 2.880393 4.907308 5.047640 4.194138 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400890 4.638276 7.077427 4.050047 5.152028 43 H 7.568297 8.314299 2.211831 8.912772 9.570697 44 H 5.558706 4.721623 8.034117 6.054344 5.274915 45 H 9.259394 9.532732 2.740655 10.625311 10.872732 46 H 7.287517 6.551006 2.670796 8.552478 7.921236 47 H 11.248268 11.153820 4.655689 12.614234 12.531879 48 H 9.708723 8.758031 4.630040 10.943850 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794282 8.840247 0.000000 24 C 7.829270 2.538728 9.780062 0.000000 25 C 2.089991 7.711096 5.337748 8.006618 0.000000 26 C 8.953597 3.033744 11.087591 1.400235 9.207926 27 C 7.896508 3.763315 9.716030 1.400044 7.711891 28 C 9.981750 4.413860 12.185015 2.421472 10.024083 29 C 9.042090 4.946631 10.945730 2.421408 8.664225 30 C 10.022850 5.209764 12.122486 2.794416 9.778705 31 C 11.253636 6.621350 13.393874 4.229915 10.857565 32 H 4.831869 4.222487 4.841602 5.693524 5.970049 33 H 3.241122 3.836208 6.112125 4.600693 3.883503 34 H 2.645704 4.504000 5.151887 5.938414 4.135604 35 H 6.340302 4.877275 5.742998 4.911792 6.511194 36 H 6.021303 5.792503 4.343432 6.409696 6.494501 37 H 6.910457 4.659530 5.958470 5.393179 7.551614 38 H 3.708021 5.652602 5.092813 5.579111 3.189904 39 H 4.607733 7.257089 3.370056 7.384758 4.200472 40 H 4.708898 8.511657 2.161045 9.969470 6.012562 41 H 5.595783 9.416788 2.143682 9.809143 5.324034 42 H 1.080353 6.922717 4.875015 8.198059 3.149385 43 H 7.616022 1.079835 9.810052 2.943346 8.514828 44 H 3.134033 8.550239 5.900654 8.599094 1.080329 45 H 9.170608 2.746970 11.342241 2.161771 9.649715 46 H 7.207772 4.023318 8.800278 2.145806 6.904830 47 H 10.881981 5.078146 13.181355 3.404476 10.986277 48 H 9.309534 5.884898 11.086386 3.404585 8.693395 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805346 6.145129 8.074216 7.523544 8.389466 33 H 5.741862 4.807045 6.813716 6.044059 6.944281 34 H 7.004618 6.341912 8.210355 7.650917 8.496063 35 H 6.206979 4.750931 7.156697 5.931165 7.039588 36 H 7.668286 6.413796 8.735315 7.651663 8.729695 37 H 6.494808 5.649363 7.607923 6.895972 7.784575 38 H 6.938050 5.164349 7.776966 6.238502 7.474528 39 H 8.777684 6.964126 9.657512 8.036334 9.329510 40 H 11.147368 10.200559 12.376786 11.527557 12.552405 41 H 11.190841 9.444739 12.118785 10.519539 11.815029 42 H 9.254236 8.431692 10.364979 9.635275 10.539053 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803802 8.154077 10.512517 8.987029 10.140335 45 H 1.084404 3.401711 2.132164 3.872102 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257907 3.317150 0.000000 34 H 9.859956 2.596393 1.778836 0.000000 35 H 8.288815 3.058563 4.272304 4.725598 0.000000 36 H 10.016835 2.494692 4.740904 4.534352 1.776170 37 H 9.103425 2.476314 4.895686 4.856779 1.774556 38 H 8.640467 4.034845 2.565180 3.477635 3.474083 39 H 10.479691 4.295673 4.508389 4.620575 3.509663 40 H 13.911378 4.513899 6.141293 4.680250 6.475774 41 H 12.960235 5.787046 6.573646 6.163896 5.544892 42 H 11.818325 4.753973 3.635546 2.542192 6.738441 43 H 6.625757 5.158463 4.667452 5.278377 5.935434 44 H 11.123737 6.907355 4.773286 5.187207 7.119063 45 H 4.584179 6.831613 6.000125 7.059250 6.641268 46 H 4.599205 5.581956 4.261041 5.806782 3.945533 47 H 2.674588 8.949792 7.729753 9.069303 8.158023 48 H 2.675619 8.054467 6.494046 8.154249 6.175023 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131726 4.675447 2.403589 0.000000 40 H 4.990398 6.194779 6.024042 4.948079 0.000000 41 H 4.508953 6.276574 4.742864 2.495743 4.297129 42 H 6.247707 7.042042 4.524316 5.262443 4.303720 43 H 6.831707 5.626777 6.640860 8.315172 9.350495 44 H 7.181755 8.308140 3.714358 4.576917 6.810716 45 H 7.950972 6.659795 7.492090 9.290214 11.199504 46 H 5.617925 5.090122 4.205277 5.936277 9.431956 47 H 9.705026 8.495798 8.823685 10.718791 13.287664 48 H 7.919634 7.341651 6.292786 8.001156 11.855552 41 42 43 44 45 41 H 0.000000 42 H 6.050899 0.000000 43 H 10.459958 7.592921 0.000000 44 H 5.556139 4.165025 9.356896 0.000000 45 H 11.634943 9.349111 2.297765 10.327164 0.000000 46 H 8.420653 7.811955 4.764486 7.317460 4.293870 47 H 13.172279 11.218734 4.718799 11.484667 2.456189 48 H 10.454771 9.996519 6.316751 8.892948 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625325747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203884946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000403 -0.000002710 -0.000001577 2 9 0.000000294 -0.000001808 -0.000000290 3 9 -0.000000111 0.000001438 0.000000097 4 8 -0.000000256 0.000001221 0.000000361 5 7 0.000000192 -0.000000699 0.000002406 6 7 0.000000148 -0.000000241 -0.000001303 7 7 -0.000000180 0.000000403 0.000002819 8 7 0.000000187 -0.000000527 0.000004370 9 7 -0.000000059 0.000001667 -0.000000141 10 6 0.000000146 0.000000227 -0.000000131 11 6 -0.000000034 -0.000000411 -0.000001394 12 6 0.000000118 -0.000001149 0.000001146 13 6 -0.000000031 0.000000395 0.000000265 14 6 -0.000000160 0.000000905 -0.000002436 15 6 0.000000041 -0.000000951 -0.000001475 16 6 0.000000044 -0.000000462 -0.000000317 17 6 -0.000000393 0.000001761 0.000000100 18 6 0.000000281 -0.000001122 -0.000001121 19 6 -0.000000038 -0.000000196 -0.000000191 20 6 -0.000000170 0.000002180 0.000000302 21 6 -0.000000039 -0.000001116 0.000003219 22 6 0.000000306 -0.000002479 -0.000001721 23 6 -0.000000276 0.000001134 0.000000134 24 6 -0.000000000 -0.000000573 -0.000000992 25 6 0.000000110 0.000000306 0.000004345 26 6 0.000000111 -0.000001280 -0.000001329 27 6 -0.000000083 0.000000693 -0.000000526 28 6 0.000000151 -0.000000686 -0.000001079 29 6 -0.000000171 0.000001288 -0.000000275 30 6 0.000000071 0.000000609 -0.000000578 31 6 -0.000000553 0.000001045 -0.000000130 32 1 0.000000113 -0.000001080 -0.000001736 33 1 0.000000194 -0.000001104 0.000001254 34 1 0.000000259 -0.000002026 0.000000872 35 1 -0.000000234 0.000001689 -0.000002121 36 1 -0.000000189 0.000001358 -0.000002396 37 1 -0.000000106 0.000000565 -0.000003437 38 1 -0.000000152 0.000001332 0.000001483 39 1 -0.000000305 0.000002572 0.000000511 40 1 0.000000138 -0.000000984 -0.000000322 41 1 -0.000000425 0.000003166 0.000000513 42 1 0.000000377 -0.000002250 0.000002771 43 1 0.000000405 -0.000003344 -0.000001716 44 1 -0.000000129 0.000001180 0.000005013 45 1 0.000000320 -0.000002238 -0.000001833 46 1 -0.000000127 0.000001278 -0.000000269 47 1 0.000000142 -0.000001267 -0.000001320 48 1 -0.000000332 0.000002293 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000865 RMS 0.000000129 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 19 29 55 57 65 76 DE= -1.36D-12 DEPred=-3.39D-11 R= 4.03D-02 Trust test= 4.03D-02 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00253 0.00314 0.00402 0.00495 Eigenvalues --- 0.00630 0.00941 0.01145 0.01503 0.01675 Eigenvalues --- 0.01688 0.01852 0.01997 0.02053 0.02099 Eigenvalues --- 0.02105 0.02151 0.02184 0.02194 0.02203 Eigenvalues --- 0.02205 0.02213 0.02219 0.02238 0.02261 Eigenvalues --- 0.02275 0.02283 0.02317 0.02364 0.02461 Eigenvalues --- 0.02538 0.02713 0.03032 0.03874 0.03941 Eigenvalues --- 0.04822 0.05048 0.05482 0.05567 0.05624 Eigenvalues --- 0.05698 0.05910 0.06434 0.06541 0.06799 Eigenvalues --- 0.07810 0.08279 0.08384 0.09354 0.11904 Eigenvalues --- 0.13573 0.13728 0.15032 0.15807 0.15907 Eigenvalues --- 0.15979 0.15995 0.16003 0.16006 0.16014 Eigenvalues --- 0.16022 0.16078 0.16134 0.16286 0.16812 Eigenvalues --- 0.17723 0.18879 0.21072 0.21864 0.22483 Eigenvalues --- 0.22570 0.22746 0.22887 0.23701 0.24061 Eigenvalues --- 0.24259 0.24584 0.24686 0.24934 0.25159 Eigenvalues --- 0.25236 0.25625 0.25846 0.26663 0.27395 Eigenvalues --- 0.28058 0.29703 0.29876 0.31345 0.32125 Eigenvalues --- 0.32405 0.33465 0.34008 0.34330 0.34518 Eigenvalues --- 0.34644 0.34694 0.34745 0.34996 0.35090 Eigenvalues --- 0.35471 0.35515 0.35556 0.35614 0.35661 Eigenvalues --- 0.35735 0.35832 0.35989 0.36051 0.36450 Eigenvalues --- 0.37394 0.40344 0.41587 0.42038 0.42686 Eigenvalues --- 0.43109 0.43596 0.44717 0.45873 0.46469 Eigenvalues --- 0.46590 0.46997 0.47481 0.47841 0.47915 Eigenvalues --- 0.48173 0.49024 0.49922 0.51247 0.52393 Eigenvalues --- 0.52445 0.53510 0.54683 0.56064 0.60747 Eigenvalues --- 0.63620 0.66100 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.74371613D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59827 0.40173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 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2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 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0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 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0.00001 0.00000 -0.75214 D7 1.36227 0.00000 -0.00000 0.00001 0.00000 1.36228 D8 3.03666 0.00000 0.00001 -0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 -0.00000 0.00000 -1.03001 D11 1.05495 0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 0.00000 3.11938 D13 1.96927 0.00000 0.00001 -0.00000 0.00001 1.96928 D14 -2.22896 0.00000 0.00001 -0.00000 0.00001 -2.22895 D15 -0.16452 0.00000 0.00001 -0.00000 0.00001 -0.16452 D16 -0.01686 -0.00000 -0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 -0.00001 0.00000 -0.00000 -3.02801 D19 0.11924 -0.00000 -0.00001 0.00000 -0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D22 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.243260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710305 2.595252 2 9 0 -3.549842 -0.978286 1.772308 3 9 0 -6.993174 -0.952010 -1.392071 4 8 0 -0.814880 0.230136 -1.271325 5 7 0 -2.110129 2.017344 0.699275 6 7 0 1.553256 -1.056710 0.251085 7 7 0 -1.842841 2.724454 -0.423135 8 7 0 -3.649960 3.570783 0.627797 9 7 0 8.624561 1.003951 -1.667047 10 6 0 -1.512285 -0.225086 -0.138756 11 6 0 -0.879968 -1.585509 0.283922 12 6 0 -1.358446 0.815102 0.998582 13 6 0 -2.998291 -0.432514 -0.467531 14 6 0 -0.816989 -2.562767 -0.894361 15 6 0 0.486864 -1.414888 0.895932 16 6 0 -3.943201 -0.794339 0.490835 17 6 0 -3.470589 -0.256751 -1.768122 18 6 0 2.655289 -0.987978 1.077171 19 6 0 -5.286949 -0.974775 0.214078 20 6 0 -4.810325 -0.427836 -2.099025 21 6 0 -3.193813 2.528137 1.301927 22 6 0 2.412470 -1.306113 2.384751 23 6 0 -5.696809 -0.783864 -1.096169 24 6 0 3.949640 -0.574728 0.501315 25 6 0 -2.793078 3.643559 -0.419498 26 6 0 5.148111 -0.723064 1.210062 27 6 0 3.984005 -0.018838 -0.783180 28 6 0 6.352229 -0.316768 0.658008 29 6 0 5.183045 0.388925 -1.346197 30 6 0 6.372934 0.242735 -0.624811 31 6 0 7.618213 0.663551 -1.201746 32 1 0 -1.533993 -2.002960 1.054623 33 1 0 -0.303044 1.077070 1.095244 34 1 0 -1.721756 0.427217 1.949179 35 1 0 -0.154807 -2.176401 -1.669817 36 1 0 -1.811684 -2.712785 -1.320777 37 1 0 -0.436234 -3.529540 -0.556775 38 1 0 -1.005263 1.178598 -1.369858 39 1 0 -2.756043 0.015032 -2.535244 40 1 0 -5.984593 -1.252133 0.993813 41 1 0 -5.164883 -0.289001 -3.112983 42 1 0 -3.601886 2.117673 2.214154 43 1 0 3.096821 -1.312754 3.220014 44 1 0 -2.862597 4.390583 -1.196822 45 1 0 5.149713 -1.170799 2.197717 46 1 0 3.056725 0.090586 -1.332954 47 1 0 7.276198 -0.436238 1.212154 48 1 0 5.202022 0.821123 -2.340222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603176 4.266616 6.291531 0.000000 5 N 5.071039 3.492561 6.085633 2.958893 0.000000 6 N 2.560267 5.325587 8.703585 3.095444 4.803235 7 N 5.961660 4.630779 6.401652 2.828031 1.353237 8 N 7.154692 4.691903 5.976002 4.775382 2.188461 9 N 9.349835 12.805254 15.742142 9.479368 11.039022 10 C 3.851522 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116447 6.370365 2.391567 3.829669 12 C 3.661390 2.935491 6.370876 2.406269 1.449137 13 C 5.012189 2.370434 4.133248 2.419189 2.855184 14 C 3.922274 4.134029 6.402149 2.818228 5.018895 15 C 1.745966 4.153752 7.835827 3.016230 4.308510 16 C 5.231397 1.353049 3.587831 3.733785 3.362910 17 C 6.247528 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243954 9.959482 4.363635 5.646590 19 C 6.538400 2.333588 2.343382 4.863912 4.390943 20 C 7.394972 4.108410 2.353587 4.132989 4.593522 21 C 5.937404 3.555702 5.814137 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.112997 5.860042 23 C 7.493170 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617119 11.111814 5.146912 6.593847 25 C 7.096599 5.170896 6.301267 4.036130 2.088695 26 C 4.708262 8.719842 12.419111 6.528640 7.775139 27 C 4.968188 8.013109 11.033585 4.830069 6.594101 28 C 6.082093 9.986505 13.516883 7.442370 8.778455 29 C 6.286818 9.373242 12.249919 6.000493 7.747651 30 C 6.761084 10.280980 13.441315 7.216842 8.767257 31 C 8.192489 11.673306 14.701662 8.444509 10.004362 32 H 2.777006 2.372483 6.073999 3.303616 4.076893 33 H 3.338412 3.901872 7.420360 2.565136 2.075202 34 H 3.336898 2.312709 6.391719 3.351554 2.059514 35 H 4.386459 4.980961 6.952664 2.527036 5.198402 36 H 4.789864 3.949286 5.472956 3.107547 5.152068 37 H 3.830241 4.650599 7.094705 3.845662 5.928533 38 H 5.213104 4.582602 6.355711 0.972386 2.491091 39 H 6.453392 4.491303 4.493917 2.326343 3.858571 40 H 6.945154 2.570809 2.607633 5.835573 5.078160 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814294 3.127763 5.824831 4.845490 2.128442 43 H 2.453391 6.810715 11.099975 6.152563 6.675028 44 H 8.044150 6.173556 6.755967 4.637674 3.129481 45 H 4.442691 8.712077 12.664286 7.040827 8.069380 46 H 4.894773 7.377795 10.104007 3.874609 5.876965 47 H 6.784171 10.854065 14.514234 8.489833 9.715258 48 H 7.107576 9.835950 12.359846 6.139618 8.008560 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973453 2.255307 0.000000 9 N 7.611104 10.680541 12.748286 0.000000 10 C 3.200175 2.981598 4.423333 10.324818 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541249 2.429310 3.603095 10.334490 1.548933 13 C 4.650012 3.362066 4.201286 11.772551 1.536012 14 C 3.032873 5.406398 6.925541 10.122321 2.553259 15 C 1.296654 4.929667 6.483989 8.868019 2.546135 16 C 5.507936 4.198661 4.377103 12.877847 2.574836 17 C 5.473221 3.653236 4.519139 12.161095 2.547703 18 C 1.378992 6.022147 7.793613 6.865182 4.407852 19 C 6.840796 5.094332 4.849020 14.176886 3.864532 20 C 6.812757 4.642359 4.977042 13.517869 3.841982 21 C 6.040700 2.199888 1.322736 12.280550 3.533177 22 C 2.313651 6.499028 7.976468 7.768110 4.789614 23 C 7.379226 5.254935 5.111223 14.443816 4.328870 24 C 2.457148 6.729937 8.657665 5.389704 5.510405 25 C 6.436834 1.322013 1.355127 11.785007 4.084809 26 C 3.735497 7.964053 9.807253 4.831774 6.813822 27 C 2.838207 6.450381 8.552991 4.833434 5.537782 28 C 4.872703 8.807785 10.731157 3.509084 7.905303 29 C 4.220964 7.461221 9.593896 3.510731 6.830986 30 C 5.068041 8.584787 10.635005 2.595290 7.914025 31 C 6.469445 9.714170 11.780108 1.159791 9.235021 32 H 3.327487 4.962621 5.977132 10.938246 2.141369 33 H 2.951520 2.718516 4.199876 9.345465 2.163476 34 H 3.976338 3.304518 3.917400 10.975244 2.197464 35 H 2.803757 5.331234 7.108111 9.337663 2.827460 36 H 4.066468 5.510926 6.830770 11.083738 2.770462 37 H 3.274996 6.411618 7.883262 10.192313 3.500292 38 H 3.764316 1.996871 4.087493 9.635991 1.934687 39 H 5.242358 3.554702 4.842239 11.456433 2.710672 40 H 7.576873 5.913975 5.370754 15.019903 4.726423 41 H 7.552465 5.229929 5.584475 13.925201 4.710795 42 H 6.364420 3.227649 2.151829 12.875951 3.923154 43 H 3.355993 7.346553 8.722819 7.733459 5.805877 44 H 7.160250 2.101066 2.149709 11.985207 4.924149 45 H 4.091075 8.422451 10.118374 5.633871 7.122900 46 H 2.466959 5.636557 7.806147 5.652137 4.733034 47 H 5.836155 9.788821 11.652408 3.490276 8.894210 48 H 4.853311 7.545064 9.732797 3.492902 7.143034 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849585 4.491621 17 C 3.561993 3.642069 1.394810 3.622535 4.909165 18 C 3.672102 4.400834 5.887072 4.292274 2.217468 19 C 4.449646 4.387737 2.448794 4.871437 5.830569 20 C 4.739867 4.801617 2.438290 4.685710 6.164759 21 C 4.828280 2.528849 3.454658 6.032435 5.409219 22 C 3.915571 4.543217 6.178594 4.770866 2.436467 23 C 5.074371 5.076029 2.792961 5.197871 6.527210 24 C 4.939033 5.509508 7.016597 5.349856 3.585025 25 C 5.612303 3.474089 4.081519 6.530613 6.170597 26 C 6.159488 6.689243 8.322416 6.587528 4.722767 27 C 5.220287 5.693147 7.001658 5.434471 4.122907 28 C 7.352164 7.800746 9.418729 7.671508 5.972016 29 C 6.581474 6.962092 8.269285 6.702018 5.507722 30 C 7.534777 7.920685 9.396838 7.722596 6.301285 31 C 8.915411 9.243637 10.698158 9.036384 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062790 35 H 2.166128 4.185474 3.545707 1.090457 2.752220 36 H 2.171153 4.246273 2.708450 1.092591 3.446979 37 H 2.164007 4.705903 4.020406 1.092515 2.726577 38 H 3.223503 2.422061 2.716991 3.776156 3.753187 39 H 3.745541 3.883467 2.129417 3.619043 4.932959 40 H 5.164521 5.067023 3.424223 5.655714 6.474244 41 H 5.619643 5.710777 3.422446 5.384838 7.020062 42 H 4.984796 2.864844 3.749563 6.270968 5.561886 43 H 4.950746 5.414050 7.177966 5.814509 3.496235 44 H 6.468159 4.457167 4.879810 7.254314 7.021538 45 H 6.339689 6.909259 8.604568 6.862948 4.847307 46 H 4.573962 5.045267 6.138877 4.715751 3.720022 47 H 8.288877 8.727459 10.410883 8.628975 6.866790 48 H 7.047596 7.361209 8.504335 7.054766 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501185 4.154203 6.828292 4.223153 4.787207 22 C 6.651570 7.277217 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895902 7.766031 1.475714 9.249708 9.138945 25 C 4.674016 4.182132 7.305879 5.286759 4.844208 26 C 9.119996 9.130664 2.510379 10.485505 10.497984 27 C 8.066294 7.523143 2.483068 9.373309 8.901627 28 C 10.307856 10.118174 3.780686 11.666212 11.498529 29 C 9.384197 8.687940 3.762729 10.673093 10.054914 30 C 10.427982 9.922277 4.269928 11.753252 11.299922 31 C 11.775252 11.141331 5.705404 13.085559 12.508588 32 H 2.753708 3.842856 4.310542 3.980999 4.812573 33 H 4.137417 4.473398 3.607836 5.461303 5.725703 34 H 2.924686 4.164680 4.682061 4.205563 5.163171 35 H 4.574980 3.832640 4.105476 5.597486 4.991548 36 H 3.392011 2.997363 5.355274 4.177789 3.849482 37 H 4.569204 4.624480 4.322826 5.536286 5.579585 38 H 3.998266 2.880395 4.907305 5.047644 4.194140 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400903 4.638282 7.077432 4.050059 5.152034 43 H 7.568294 8.314295 2.211832 8.912770 9.570695 44 H 5.558714 4.721626 8.034116 6.054353 5.274919 45 H 9.259387 9.532731 2.740657 10.625307 10.872734 46 H 7.287541 6.551018 2.670797 8.552496 7.921243 47 H 11.248264 11.153819 4.655689 12.614231 12.531880 48 H 9.708743 8.758041 4.630041 10.943866 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829282 2.538729 9.780065 0.000000 25 C 2.089990 7.711082 5.337754 8.006628 0.000000 26 C 8.953572 3.033739 11.087592 1.400236 9.207896 27 C 7.896570 3.763321 9.716038 1.400044 7.711957 28 C 9.981735 4.413858 12.185016 2.421473 10.024064 29 C 9.042153 4.946636 10.945738 2.421408 8.664292 30 C 10.022875 5.209767 12.122491 2.794416 9.778729 31 C 11.253664 6.621352 13.393878 4.229915 10.857594 32 H 4.831873 4.222488 4.841605 5.693524 5.970051 33 H 3.241120 3.836196 6.112125 4.600707 3.883501 34 H 2.645704 4.503995 5.151885 5.938428 4.135604 35 H 6.340307 4.877277 5.742998 4.911787 6.511199 36 H 6.021305 5.792507 4.343430 6.409693 6.494502 37 H 6.910460 4.659540 5.958467 5.393177 7.551616 38 H 3.708024 5.652590 5.092816 5.579113 3.189907 39 H 4.607735 7.257085 3.370056 7.384760 4.200472 40 H 4.708909 8.511656 2.161045 9.969474 6.012572 41 H 5.595785 9.416787 2.143682 9.809145 5.324036 42 H 1.080353 6.922708 4.875024 8.198072 3.149384 43 H 7.616007 1.079835 9.810050 2.943349 8.514810 44 H 3.134032 8.550224 5.900660 8.599102 1.080329 45 H 9.170550 2.746961 11.342242 2.161771 9.649652 46 H 7.207875 4.023327 8.800289 2.145806 6.904941 47 H 10.881944 5.078141 13.181354 3.404477 10.986234 48 H 9.309629 5.884905 11.086396 3.404585 8.693501 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145125 8.074220 7.523540 8.389466 33 H 5.741843 4.807107 6.813708 6.044117 6.944306 34 H 7.004607 6.341960 8.210351 7.650963 8.496085 35 H 6.206999 4.750891 7.156711 5.931129 7.039577 36 H 7.668304 6.413764 8.735328 7.651633 8.729687 37 H 6.494839 5.649318 7.607945 6.895930 7.784565 38 H 6.938034 5.164381 7.776956 6.238533 7.474538 39 H 8.777685 6.964131 9.657513 8.036339 9.329513 40 H 11.147367 10.200572 12.376787 11.527570 12.552412 41 H 11.190844 9.444741 12.118788 10.519541 11.815031 42 H 9.254213 8.431752 10.364965 9.635336 10.539078 43 H 2.931797 4.299636 4.260697 5.300785 5.285370 44 H 9.803771 8.154143 10.512495 8.987098 10.140358 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257933 3.317148 0.000000 34 H 9.859979 2.596391 1.778836 0.000000 35 H 8.288803 3.058564 4.272307 4.725600 0.000000 36 H 10.016824 2.494692 4.740902 4.534348 1.776170 37 H 9.103412 2.476312 4.895688 4.856778 1.774556 38 H 8.640478 4.034845 2.565180 3.477635 3.474085 39 H 10.479693 4.295677 4.508389 4.620573 3.509668 40 H 13.911386 4.513899 6.141293 4.680249 6.475771 41 H 12.960237 5.787051 6.573645 6.163894 5.544896 42 H 11.818353 4.753979 3.635544 2.542193 6.738447 43 H 6.625762 5.158462 4.667439 5.278371 5.935437 44 H 11.123765 6.907357 4.773285 5.187206 7.119068 45 H 4.584177 6.831624 6.000077 7.059214 6.641309 46 H 4.599204 5.581948 4.261143 5.806857 3.945458 47 H 2.674588 8.949799 7.729726 9.069285 8.158048 48 H 2.675619 8.054459 6.494127 8.154313 6.174966 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131729 4.675450 2.403589 0.000000 40 H 4.990391 6.194771 6.024046 4.948079 0.000000 41 H 4.508955 6.276576 4.742866 2.495743 4.297129 42 H 6.247711 7.042046 4.524319 5.262446 4.303734 43 H 6.831712 5.626788 6.640846 8.315167 9.350493 44 H 7.181756 8.308143 3.714361 4.576917 6.810726 45 H 7.951011 6.659857 7.492061 9.290214 11.199499 46 H 5.617868 5.090042 4.205338 5.936285 9.431976 47 H 9.705051 8.495836 8.823665 10.718791 13.287661 48 H 7.919586 7.341586 6.292835 8.001163 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459956 7.592909 0.000000 44 H 5.556141 4.165024 9.356877 0.000000 45 H 11.634947 9.349054 2.297740 10.327099 0.000000 46 H 8.420655 7.812052 4.764502 7.317572 4.293871 47 H 13.172281 11.218698 4.718789 11.484621 2.456186 48 H 10.454772 9.996609 6.316765 8.893058 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618241980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196801554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2291 1673. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000363 -0.000002695 -0.000001763 2 9 0.000000234 -0.000001828 -0.000000395 3 9 -0.000000198 0.000001454 0.000000091 4 8 -0.000000202 0.000001321 0.000000508 5 7 0.000000129 -0.000000763 0.000002413 6 7 0.000000015 -0.000000330 -0.000001149 7 7 -0.000000186 0.000000375 0.000003218 8 7 0.000000128 -0.000000682 0.000004165 9 7 -0.000000228 0.000001610 -0.000000086 10 6 -0.000000060 0.000000116 0.000000065 11 6 0.000000055 -0.000000311 -0.000001429 12 6 0.000000187 -0.000001005 0.000001116 13 6 -0.000000040 0.000000519 0.000000112 14 6 -0.000000129 0.000000917 -0.000002332 15 6 0.000000108 -0.000000932 -0.000001482 16 6 0.000000104 -0.000000465 -0.000000228 17 6 -0.000000213 0.000001805 0.000000357 18 6 0.000000203 -0.000001103 -0.000001259 19 6 -0.000000004 -0.000000207 -0.000000188 20 6 -0.000000282 0.000002141 0.000000333 21 6 0.000000244 -0.000001343 0.000003159 22 6 0.000000314 -0.000002472 -0.000001635 23 6 -0.000000154 0.000001105 0.000000116 24 6 0.000000038 -0.000000571 -0.000001090 25 6 0.000000052 0.000000549 0.000004131 26 6 0.000000095 -0.000001288 -0.000001412 27 6 -0.000000100 0.000000709 -0.000000346 28 6 0.000000135 -0.000000699 -0.000001245 29 6 -0.000000161 0.000001330 -0.000000205 30 6 -0.000000097 0.000000528 -0.000000477 31 6 -0.000000105 0.000001180 -0.000000293 32 1 0.000000112 -0.000001096 -0.000001722 33 1 0.000000174 -0.000001161 0.000001233 34 1 0.000000281 -0.000002004 0.000000752 35 1 -0.000000240 0.000001693 -0.000002112 36 1 -0.000000204 0.000001318 -0.000002440 37 1 -0.000000078 0.000000535 -0.000003460 38 1 -0.000000197 0.000001376 0.000001416 39 1 -0.000000360 0.000002581 0.000000482 40 1 0.000000134 -0.000000986 -0.000000367 41 1 -0.000000425 0.000003185 0.000000533 42 1 0.000000322 -0.000002316 0.000002784 43 1 0.000000441 -0.000003335 -0.000001668 44 1 -0.000000142 0.000001229 0.000004971 45 1 0.000000297 -0.000002347 -0.000001800 46 1 -0.000000217 0.000001341 -0.000000222 47 1 0.000000161 -0.000001334 -0.000001396 48 1 -0.000000304 0.000002352 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 Search for a local minimum. Step number 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 29 57 77 DE= -1.36D-11 DEPred=-5.24D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00212 0.00285 0.00302 0.00363 0.00492 Eigenvalues --- 0.00586 0.00998 0.01085 0.01501 0.01648 Eigenvalues --- 0.01670 0.01858 0.02010 0.02052 0.02099 Eigenvalues --- 0.02100 0.02152 0.02182 0.02196 0.02200 Eigenvalues --- 0.02204 0.02214 0.02219 0.02237 0.02262 Eigenvalues --- 0.02276 0.02283 0.02315 0.02332 0.02420 Eigenvalues --- 0.02527 0.02736 0.02980 0.03750 0.03927 Eigenvalues --- 0.04929 0.04990 0.05454 0.05586 0.05631 Eigenvalues --- 0.05706 0.05722 0.06367 0.06463 0.06730 Eigenvalues --- 0.07855 0.08202 0.08390 0.09371 0.12062 Eigenvalues --- 0.13560 0.13752 0.14932 0.15817 0.15931 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16021 Eigenvalues --- 0.16050 0.16089 0.16137 0.16266 0.16781 Eigenvalues --- 0.17717 0.19003 0.20172 0.21664 0.22027 Eigenvalues --- 0.22628 0.22740 0.22869 0.23712 0.24056 Eigenvalues --- 0.24170 0.24604 0.24617 0.24941 0.25126 Eigenvalues --- 0.25193 0.25735 0.25842 0.26716 0.27364 Eigenvalues --- 0.27864 0.29399 0.29673 0.31298 0.31998 Eigenvalues --- 0.32457 0.33512 0.33994 0.34174 0.34528 Eigenvalues --- 0.34531 0.34666 0.34754 0.34838 0.35069 Eigenvalues --- 0.35478 0.35506 0.35544 0.35628 0.35662 Eigenvalues --- 0.35692 0.35780 0.35973 0.36038 0.36481 Eigenvalues --- 0.37085 0.40275 0.41772 0.42088 0.42661 Eigenvalues --- 0.43048 0.43444 0.44267 0.45745 0.46133 Eigenvalues --- 0.46522 0.46705 0.47537 0.47632 0.47870 Eigenvalues --- 0.47918 0.49069 0.49884 0.51276 0.51609 Eigenvalues --- 0.52504 0.53567 0.54751 0.55838 0.60706 Eigenvalues --- 0.63941 0.66620 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.37144517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70239 0.29761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.245512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710331 2.595248 2 9 0 -3.549839 -0.978257 1.772317 3 9 0 -6.993180 -0.952007 -1.392053 4 8 0 -0.814882 0.230118 -1.271340 5 7 0 -2.110112 2.017345 0.699257 6 7 0 1.553251 -1.056713 0.251086 7 7 0 -1.842836 2.724443 -0.423163 8 7 0 -3.649931 3.570796 0.627791 9 7 0 8.624549 1.003991 -1.667028 10 6 0 -1.512284 -0.225093 -0.138764 11 6 0 -0.879972 -1.585516 0.283919 12 6 0 -1.358433 0.815101 0.998567 13 6 0 -2.998292 -0.432516 -0.467531 14 6 0 -0.816995 -2.562780 -0.894359 15 6 0 0.486860 -1.414899 0.895930 16 6 0 -3.943201 -0.794323 0.490842 17 6 0 -3.470593 -0.256769 -1.768123 18 6 0 2.655284 -0.987988 1.077172 19 6 0 -5.286950 -0.974757 0.214092 20 6 0 -4.810330 -0.427852 -2.099020 21 6 0 -3.193783 2.528152 1.301922 22 6 0 2.412467 -1.306135 2.384749 23 6 0 -5.696814 -0.783863 -1.096156 24 6 0 3.949634 -0.574728 0.501319 25 6 0 -2.793064 3.643557 -0.419518 26 6 0 5.148109 -0.723091 1.210054 27 6 0 3.983993 -0.018801 -0.783160 28 6 0 6.352225 -0.316786 0.658003 29 6 0 5.183032 0.388973 -1.346173 30 6 0 6.372924 0.242756 -0.624799 31 6 0 7.618202 0.663582 -1.201730 32 1 0 -1.533999 -2.002962 1.054622 33 1 0 -0.303028 1.077064 1.095219 34 1 0 -1.721737 0.427224 1.949169 35 1 0 -0.154812 -2.176418 -1.669817 36 1 0 -1.811690 -2.712798 -1.320775 37 1 0 -0.436242 -3.529552 -0.556769 38 1 0 -1.005267 1.178579 -1.369881 39 1 0 -2.756047 0.014999 -2.535250 40 1 0 -5.984594 -1.252101 0.993832 41 1 0 -5.164891 -0.289031 -3.112979 42 1 0 -3.601846 2.117699 2.214159 43 1 0 3.096819 -1.312781 3.220011 44 1 0 -2.862588 4.390575 -1.196848 45 1 0 5.149715 -1.170857 2.197695 46 1 0 3.056710 0.090645 -1.332924 47 1 0 7.276197 -0.436276 1.212140 48 1 0 5.202004 0.821201 -2.340185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603188 4.266616 6.291530 0.000000 5 N 5.071054 3.492550 6.085637 2.958894 0.000000 6 N 2.560267 5.325583 8.703583 3.095443 4.803220 7 N 5.961679 4.630765 6.401646 2.828030 1.353237 8 N 7.154702 4.691891 5.976021 4.775388 2.188460 9 N 9.349835 12.805238 15.742140 9.479362 11.038983 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116453 6.370363 2.391567 3.829668 12 C 3.661403 2.935487 6.370879 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855185 14 C 3.922267 4.134043 6.402152 2.818226 5.018895 15 C 1.745966 4.153752 7.835824 3.016235 4.308508 16 C 5.231397 1.353050 3.587831 3.733784 3.362905 17 C 6.247528 3.614075 3.610181 2.745296 3.620838 18 C 2.535068 6.243947 9.959479 4.363639 5.646579 19 C 6.538397 2.333588 2.343382 4.863911 4.390941 20 C 7.394970 4.108410 2.353587 4.132988 4.593530 21 C 5.937412 3.555692 5.814157 4.190681 1.341071 22 C 1.716224 6.002639 10.141786 5.113006 5.860045 23 C 7.493167 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617110 11.111812 5.146912 6.593826 25 C 7.096616 5.170881 6.301270 4.036133 2.088695 26 C 4.708263 8.719837 12.419109 6.528643 7.775132 27 C 4.968187 8.013092 11.033583 4.830060 6.594055 28 C 6.082093 9.986497 13.516881 7.442371 8.778440 29 C 6.286816 9.373224 12.249916 6.000483 7.747601 30 C 6.761084 10.280967 13.441312 7.216837 8.767223 31 C 8.192488 11.673292 14.701661 8.444503 10.004325 32 H 2.777004 2.372492 6.073992 3.303615 4.076894 33 H 3.338432 3.901870 7.420362 2.565134 2.075203 34 H 3.336905 2.312706 6.391725 3.351553 2.059514 35 H 4.386453 4.980973 6.952670 2.527033 5.198400 36 H 4.789858 3.949305 5.472961 3.107543 5.152071 37 H 3.830227 4.650617 7.094707 3.845660 5.928534 38 H 5.213122 4.582597 6.355705 0.972386 2.491093 39 H 6.453393 4.491303 4.493917 2.326342 3.858582 40 H 6.945151 2.570810 2.607633 5.835572 5.078155 41 H 8.347626 5.191295 2.596876 4.752234 5.402239 42 H 5.814295 3.127758 5.824861 4.845496 2.128442 43 H 2.453391 6.810711 11.099971 6.152574 6.675033 44 H 8.044168 6.173541 6.755965 4.637677 3.129481 45 H 4.442692 8.712077 12.664283 7.040834 8.069389 46 H 4.894770 7.377775 10.104004 3.874592 5.876902 47 H 6.784172 10.854059 14.514231 8.489836 9.715251 48 H 7.107574 9.835928 12.359843 6.139603 8.008496 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973439 2.255306 0.000000 9 N 7.611104 10.680510 12.748236 0.000000 10 C 3.200169 2.981596 4.423338 10.324806 0.000000 11 C 2.490239 4.472452 5.863316 10.042294 1.558599 12 C 3.541232 2.429310 3.603095 10.334457 1.548933 13 C 4.650009 3.362059 4.201294 11.772543 1.536012 14 C 3.032878 5.406395 6.925548 10.122333 2.553259 15 C 1.296654 4.929670 6.483987 8.868018 2.546136 16 C 5.507932 4.198649 4.377103 12.877836 2.574837 17 C 5.473219 3.653237 4.519162 12.161093 2.547702 18 C 1.378992 6.022145 7.793599 6.865182 4.407849 19 C 6.840793 5.094321 4.849024 14.176878 3.864532 20 C 6.812755 4.642358 4.977068 13.517868 3.841982 21 C 6.040683 2.199887 1.322737 12.280500 3.533181 22 C 2.313651 6.499041 7.976467 7.768110 4.789617 23 C 7.379224 5.254929 5.111240 14.443813 4.328870 24 C 2.457147 6.729926 8.657641 5.389704 5.510399 25 C 6.436824 1.322013 1.355127 11.784968 4.084810 26 C 3.735495 7.964057 9.807242 4.831774 6.813820 27 C 2.838209 6.450343 8.552940 4.833434 5.537767 28 C 4.872702 8.807781 10.731138 3.509085 7.905298 29 C 4.220965 7.461178 9.593839 3.510731 6.830971 30 C 5.068041 8.584763 10.634964 2.595290 7.914014 31 C 6.469445 9.714142 11.780061 1.159790 9.235010 32 H 3.327487 4.962619 5.977134 10.938246 2.141369 33 H 2.951498 2.718520 4.199874 9.345425 2.163476 34 H 3.976318 3.304518 3.917399 10.975207 2.197464 35 H 2.803763 5.331230 7.108117 9.337675 2.827459 36 H 4.066472 5.510923 6.830782 11.083749 2.770464 37 H 3.275003 6.411616 7.883268 10.192332 3.500292 38 H 3.764317 1.996871 4.087498 9.635981 1.934686 39 H 5.242355 3.554709 4.842267 11.456434 2.710671 40 H 7.576871 5.913962 5.370752 15.019893 4.726423 41 H 7.552463 5.229932 5.584507 13.925205 4.710794 42 H 6.364399 3.227649 2.151829 12.875895 3.923160 43 H 3.355992 7.346569 8.722818 7.733458 5.805881 44 H 7.160244 2.101066 2.149709 11.985171 4.924150 45 H 4.091071 8.422471 10.118381 5.633872 7.122902 46 H 2.466962 5.636498 7.806079 5.652138 4.733013 47 H 5.836152 9.788826 11.652397 3.490276 8.894208 48 H 4.853313 7.545003 9.732723 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170516 3.086917 1.393641 3.849595 4.491620 17 C 3.561988 3.642073 1.394810 3.622530 4.909163 18 C 3.672102 4.400822 5.887069 4.292276 2.217468 19 C 4.449647 4.387738 2.448794 4.871445 5.830568 20 C 4.739863 4.801622 2.438290 4.685707 6.164756 21 C 4.828283 2.528849 3.454668 6.032442 5.409215 22 C 3.915571 4.543218 6.178594 4.770863 2.436467 23 C 5.074369 5.076032 2.792961 5.197874 6.527208 24 C 4.939033 5.509487 7.016592 5.349861 3.585025 25 C 5.612304 3.474089 4.081519 6.530616 6.170598 26 C 6.159486 6.689234 8.322414 6.587524 4.722765 27 C 5.220289 5.693106 7.001649 5.434490 4.122908 28 C 7.352162 7.800730 9.418726 7.671508 5.972015 29 C 6.581476 6.962050 8.269275 6.702037 5.507722 30 C 7.534777 7.920655 9.396831 7.722605 6.301284 31 C 8.915412 9.243605 10.698151 9.036395 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179839 2.621740 34 H 2.744585 1.089074 2.865167 4.224255 3.062781 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223504 2.422062 2.716986 3.776153 3.753195 39 H 3.745534 3.883472 2.129417 3.619032 4.932956 40 H 5.164524 5.067022 3.424223 5.655725 6.474242 41 H 5.619637 5.710782 3.422445 5.384831 7.020059 42 H 4.984799 2.864843 3.749578 6.270978 5.561878 43 H 4.950746 5.414052 7.177967 5.814506 3.496235 44 H 6.468161 4.457167 4.879808 7.254315 7.021542 45 H 6.339685 6.909263 8.604568 6.862935 4.847304 46 H 4.573966 5.045212 6.138864 4.715781 3.720024 47 H 8.288875 8.727451 10.410881 8.628970 6.866788 48 H 7.047599 7.361157 8.504323 7.054792 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501188 4.154225 6.828275 4.223162 4.787232 22 C 6.651567 7.277218 1.367456 8.006409 8.546599 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895895 7.766030 1.475713 9.249703 9.138944 25 C 4.674008 4.182144 7.305874 5.286753 4.844220 26 C 9.119992 9.130663 2.510379 10.485502 10.497983 27 C 8.066283 7.523139 2.483068 9.373300 8.901625 28 C 10.307850 10.118173 3.780686 11.666207 11.498528 29 C 9.384185 8.687936 3.762728 10.673083 10.054912 30 C 10.427973 9.922275 4.269928 11.753245 11.299921 31 C 11.775242 11.141329 5.705403 13.085552 12.508588 32 H 2.753708 3.842847 4.310542 3.980998 4.812564 33 H 4.137417 4.473400 3.607822 5.461304 5.725706 34 H 2.924687 4.164685 4.682042 4.205566 5.163176 35 H 4.574989 3.832639 4.105479 5.597495 4.991548 36 H 3.392026 2.997357 5.355276 4.177802 3.849478 37 H 4.569215 4.624475 4.322829 5.536296 5.579581 38 H 3.998261 2.880391 4.907312 5.047637 4.194135 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400914 4.638307 7.077408 4.050078 5.152065 43 H 7.568291 8.314297 2.211832 8.912766 9.570694 44 H 5.558704 4.721634 8.034116 6.054343 5.274927 45 H 9.259386 9.532731 2.740656 10.625305 10.872732 46 H 7.287526 6.551013 2.670796 8.552485 7.921241 47 H 11.248260 11.153819 4.655689 12.614228 12.531879 48 H 9.708728 8.758037 4.630041 10.943855 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794307 8.840243 0.000000 24 C 7.829254 2.538729 9.780062 0.000000 25 C 2.089990 7.711090 5.337757 8.006613 0.000000 26 C 8.953557 3.033741 11.087590 1.400236 9.207896 27 C 7.896518 3.763319 9.716033 1.400044 7.711913 28 C 9.981711 4.413859 12.185014 2.421473 10.024055 29 C 9.042096 4.946634 10.945733 2.421408 8.664243 30 C 10.022833 5.209766 12.122487 2.794416 9.778698 31 C 11.253617 6.621351 13.393875 4.229915 10.857558 32 H 4.831877 4.222487 4.841599 5.693524 5.970051 33 H 3.241118 3.836201 6.112127 4.600681 3.883503 34 H 2.645703 4.503988 5.151890 5.938402 4.135603 35 H 6.340312 4.877275 5.743003 4.911794 6.511201 36 H 6.021318 5.792505 4.343435 6.409698 6.494506 37 H 6.910466 4.659534 5.958469 5.393185 7.551619 38 H 3.708029 5.652606 5.092810 5.579114 3.189910 39 H 4.607758 7.257088 3.370056 7.384760 4.200491 40 H 4.708912 8.511651 2.161045 9.969468 6.012561 41 H 5.595814 9.416786 2.143682 9.809145 5.324053 42 H 1.080353 6.922694 4.875052 8.198038 3.149385 43 H 7.616003 1.079835 9.810047 2.943348 8.514821 44 H 3.134032 8.550236 5.900659 8.599091 1.080329 45 H 9.170552 2.746965 11.342239 2.161771 9.649669 46 H 7.207809 4.023323 8.800283 2.145806 6.904879 47 H 10.881929 5.078143 13.181352 3.404476 10.986235 48 H 9.309557 5.884902 11.086391 3.404585 8.693433 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145126 8.074220 7.523541 8.389466 33 H 5.741833 4.807055 6.813690 6.044064 6.944269 34 H 7.004592 6.341917 8.210330 7.650919 8.496051 35 H 6.206995 4.750914 7.156711 5.931151 7.039588 36 H 7.668301 6.413782 8.735328 7.651651 8.729696 37 H 6.494834 5.649346 7.607945 6.895958 7.784580 38 H 6.938044 5.164366 7.776961 6.238516 7.474531 39 H 8.777686 6.964130 9.657514 8.036338 9.329513 40 H 11.147362 10.200562 12.376781 11.527559 12.552403 41 H 11.190844 9.444742 12.118788 10.519543 11.815033 42 H 9.254190 8.431696 10.364934 9.635275 10.539029 43 H 2.931800 4.299632 4.260699 5.300781 5.285369 44 H 9.803776 8.154103 10.512492 8.987052 10.140332 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257895 3.317152 0.000000 34 H 9.859944 2.596395 1.778836 0.000000 35 H 8.288815 3.058564 4.272299 4.725597 0.000000 36 H 10.016835 2.494692 4.740901 4.534353 1.776170 37 H 9.103429 2.476313 4.895684 4.856779 1.774556 38 H 8.640469 4.034845 2.565183 3.477636 3.474082 39 H 10.479694 4.295667 4.508391 4.620578 3.509660 40 H 13.911377 4.513899 6.141293 4.680251 6.475782 41 H 12.960239 5.787040 6.573648 6.163900 5.544893 42 H 11.818300 4.753984 3.635539 2.542191 6.738453 43 H 6.625761 5.158462 4.667447 5.278365 5.935435 44 H 11.123734 6.907357 4.773287 5.187206 7.119070 45 H 4.584178 6.831621 6.000084 7.059212 6.641295 46 H 4.599205 5.581950 4.261072 5.806804 3.945496 47 H 2.674588 8.949797 7.729717 9.069270 8.158043 48 H 2.675619 8.054462 6.494062 8.154260 6.174998 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131715 4.675439 2.403588 0.000000 40 H 4.990408 6.194785 6.024039 4.948079 0.000000 41 H 4.508946 6.276568 4.742862 2.495743 4.297129 42 H 6.247728 7.042054 4.524324 5.262472 4.303747 43 H 6.831709 5.626780 6.640865 8.315171 9.350487 44 H 7.181758 8.308144 3.714364 4.576935 6.810711 45 H 7.950998 6.659837 7.492079 9.290215 11.199497 46 H 5.617896 5.090084 4.205309 5.936283 9.431963 47 H 9.705046 8.495829 8.823675 10.718792 13.287657 48 H 7.919612 7.341625 6.292807 8.001162 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050938 0.000000 43 H 10.459955 7.592894 0.000000 44 H 5.556155 4.165025 9.356892 0.000000 45 H 11.634946 9.349047 2.297750 10.327121 0.000000 46 H 8.420657 7.811984 4.764496 7.317513 4.293871 47 H 13.172281 11.218674 4.718793 11.484628 2.456187 48 H 10.454776 9.996536 6.316760 8.892991 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621923971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200483639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3541 3005. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2595 2124. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000002641 -0.000001709 2 9 0.000000273 -0.000001830 -0.000000435 3 9 -0.000000223 0.000001445 0.000000079 4 8 -0.000000213 0.000001339 0.000000396 5 7 -0.000000042 -0.000000717 0.000002527 6 7 -0.000000070 -0.000000368 -0.000001268 7 7 0.000000130 0.000000472 0.000003297 8 7 -0.000000088 -0.000000736 0.000004276 9 7 -0.000000334 0.000001550 -0.000000027 10 6 -0.000000039 0.000000233 0.000000104 11 6 0.000000053 -0.000000407 -0.000001362 12 6 0.000000114 -0.000000990 0.000001105 13 6 -0.000000126 0.000000402 0.000000150 14 6 -0.000000159 0.000000906 -0.000002424 15 6 0.000000179 -0.000000864 -0.000001476 16 6 0.000000138 -0.000000484 -0.000000299 17 6 -0.000000236 0.000001818 0.000000326 18 6 0.000000106 -0.000001145 -0.000001315 19 6 0.000000058 -0.000000243 -0.000000138 20 6 -0.000000253 0.000002198 0.000000285 21 6 0.000000349 -0.000001470 0.000003112 22 6 0.000000305 -0.000002482 -0.000001453 23 6 -0.000000188 0.000001106 0.000000138 24 6 0.000000156 -0.000000533 -0.000000991 25 6 0.000000063 0.000000469 0.000004080 26 6 0.000000164 -0.000001303 -0.000001292 27 6 -0.000000161 0.000000747 -0.000000518 28 6 0.000000055 -0.000000823 -0.000000847 29 6 -0.000000347 0.000001304 -0.000000379 30 6 -0.000000240 0.000000505 -0.000000496 31 6 0.000000279 0.000001334 -0.000000502 32 1 0.000000124 -0.000001087 -0.000001739 33 1 0.000000136 -0.000001137 0.000001235 34 1 0.000000305 -0.000001993 0.000000749 35 1 -0.000000251 0.000001670 -0.000002098 36 1 -0.000000182 0.000001344 -0.000002410 37 1 -0.000000105 0.000000551 -0.000003445 38 1 -0.000000110 0.000001347 0.000001441 39 1 -0.000000360 0.000002622 0.000000521 40 1 0.000000137 -0.000001025 -0.000000349 41 1 -0.000000453 0.000003216 0.000000503 42 1 0.000000308 -0.000002254 0.000002671 43 1 0.000000459 -0.000003337 -0.000001691 44 1 -0.000000138 0.000001247 0.000004959 45 1 0.000000296 -0.000002238 -0.000001845 46 1 -0.000000162 0.000001266 -0.000000258 47 1 0.000000215 -0.000001260 -0.000001337 48 1 -0.000000288 0.000002279 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000098 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 29 55 57 65 78 DE= -2.82D-11 DEPred=-1.25D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00278 0.00362 0.00449 0.00509 Eigenvalues --- 0.00548 0.00969 0.01146 0.01476 0.01622 Eigenvalues --- 0.01686 0.01869 0.01996 0.02058 0.02099 Eigenvalues --- 0.02116 0.02152 0.02184 0.02190 0.02204 Eigenvalues --- 0.02211 0.02214 0.02227 0.02242 0.02260 Eigenvalues --- 0.02276 0.02282 0.02314 0.02361 0.02460 Eigenvalues --- 0.02547 0.02741 0.02939 0.03777 0.03942 Eigenvalues --- 0.04721 0.05010 0.05493 0.05587 0.05632 Eigenvalues --- 0.05713 0.05878 0.06401 0.06606 0.07012 Eigenvalues --- 0.07819 0.08258 0.08406 0.09360 0.11954 Eigenvalues --- 0.13419 0.13674 0.15022 0.15850 0.15923 Eigenvalues --- 0.15985 0.15992 0.16004 0.16008 0.16014 Eigenvalues --- 0.16029 0.16079 0.16139 0.16283 0.16775 Eigenvalues --- 0.17751 0.18882 0.21019 0.21612 0.22243 Eigenvalues --- 0.22616 0.22695 0.22858 0.23708 0.24049 Eigenvalues --- 0.24174 0.24576 0.24663 0.24940 0.25113 Eigenvalues --- 0.25205 0.25791 0.25831 0.26693 0.27268 Eigenvalues --- 0.27807 0.29495 0.29627 0.31333 0.32016 Eigenvalues --- 0.32386 0.32877 0.33939 0.34441 0.34522 Eigenvalues --- 0.34628 0.34704 0.34839 0.34890 0.35205 Eigenvalues --- 0.35462 0.35506 0.35575 0.35610 0.35628 Eigenvalues --- 0.35679 0.35777 0.35987 0.36046 0.36444 Eigenvalues --- 0.37193 0.40544 0.41589 0.42136 0.42693 Eigenvalues --- 0.43140 0.43538 0.44551 0.45724 0.46275 Eigenvalues --- 0.46404 0.46651 0.47401 0.47652 0.47799 Eigenvalues --- 0.47952 0.48940 0.49856 0.51228 0.51897 Eigenvalues --- 0.52465 0.53459 0.54721 0.55987 0.60867 Eigenvalues --- 0.64082 0.67467 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.52267663D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63351 0.36649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.096712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757868 -1.710250 2.595274 2 9 0 -3.549849 -0.978333 1.772297 3 9 0 -6.993161 -0.952011 -1.392104 4 8 0 -0.814869 0.230155 -1.271296 5 7 0 -2.110160 2.017346 0.699291 6 7 0 1.553264 -1.056701 0.251092 7 7 0 -1.842843 2.724471 -0.423104 8 7 0 -3.650025 3.570748 0.627763 9 7 0 8.624578 1.003896 -1.667081 10 6 0 -1.512286 -0.225076 -0.138736 11 6 0 -0.879961 -1.585495 0.283944 12 6 0 -1.358472 0.815109 0.998608 13 6 0 -2.998287 -0.432514 -0.467529 14 6 0 -0.816980 -2.562756 -0.894338 15 6 0 0.486873 -1.414863 0.895949 16 6 0 -3.943201 -0.794364 0.490824 17 6 0 -3.470578 -0.256726 -1.768119 18 6 0 2.655299 -0.987960 1.077174 19 6 0 -5.286945 -0.974802 0.214055 20 6 0 -4.810311 -0.427810 -2.099033 21 6 0 -3.193880 2.528108 1.301903 22 6 0 2.412483 -1.306070 2.384760 23 6 0 -5.696799 -0.783865 -1.096190 24 6 0 3.949651 -0.574726 0.501309 25 6 0 -2.793103 3.643552 -0.419496 26 6 0 5.148127 -0.723088 1.210044 27 6 0 3.984014 -0.018828 -0.783184 28 6 0 6.352246 -0.316807 0.657983 29 6 0 5.183056 0.388919 -1.346208 30 6 0 6.372948 0.242705 -0.624832 31 6 0 7.618228 0.663507 -1.201775 32 1 0 -1.533980 -2.002948 1.054648 33 1 0 -0.303074 1.077086 1.095290 34 1 0 -1.721795 0.427218 1.949197 35 1 0 -0.154797 -2.176392 -1.669795 36 1 0 -1.811675 -2.712774 -1.320753 37 1 0 -0.436226 -3.529528 -0.556748 38 1 0 -1.005249 1.178618 -1.369821 39 1 0 -2.756028 0.015078 -2.535229 40 1 0 -5.984594 -1.252180 0.993780 41 1 0 -5.164864 -0.288955 -3.112991 42 1 0 -3.601981 2.117631 2.214111 43 1 0 3.096838 -1.312698 3.220020 44 1 0 -2.862607 4.390580 -1.196818 45 1 0 5.149729 -1.170833 2.197695 46 1 0 3.056731 0.090614 -1.332950 47 1 0 7.276218 -0.436295 1.212121 48 1 0 5.202031 0.821124 -2.340231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749432 4.676593 0.000000 4 O 4.603154 4.266616 6.291534 0.000000 5 N 5.071026 3.492584 6.085615 2.958891 0.000000 6 N 2.560267 5.325596 8.703588 3.095435 4.803261 7 N 5.961631 4.630811 6.401661 2.828033 1.353238 8 N 7.154688 4.691922 5.975933 4.775364 2.188461 9 N 9.349832 12.805281 15.742139 9.479371 11.039084 10 C 3.851512 2.893286 5.669159 1.405815 2.467427 11 C 2.835541 3.116432 6.370373 2.391566 3.829668 12 C 3.661376 2.935500 6.370866 2.406271 1.449137 13 C 5.012192 2.370434 4.133247 2.419191 2.855180 14 C 3.922283 4.133994 6.402147 2.818235 5.018894 15 C 1.745965 4.153753 7.835836 3.016217 4.308516 16 C 5.231405 1.353049 3.587831 3.733786 3.362916 17 C 6.247534 3.614076 3.610181 2.745300 3.620807 18 C 2.535068 6.243969 9.959488 4.363620 5.646614 19 C 6.538414 2.333588 2.343382 4.863913 4.390942 20 C 7.394984 4.108411 2.353587 4.132992 4.593497 21 C 5.937407 3.555715 5.814072 4.190660 1.341071 22 C 1.716225 6.002661 10.141805 5.112977 5.860051 23 C 7.493185 3.588235 1.340296 4.989202 4.892291 24 C 3.982660 7.617140 11.111818 5.146903 6.593887 25 C 7.096579 5.170923 6.301243 4.036119 2.088694 26 C 4.708260 8.719866 12.419117 6.528632 7.775189 27 C 4.968188 8.013129 11.033585 4.830065 6.594140 28 C 6.082091 9.986531 13.516887 7.442367 8.778512 29 C 6.286817 9.373264 12.249917 6.000494 7.747698 30 C 6.761082 10.281005 13.441314 7.216841 8.767312 31 C 8.192486 11.673333 14.701661 8.444511 10.004422 32 H 2.777008 2.372464 6.074020 3.303616 4.076889 33 H 3.338381 3.901876 7.420352 2.565142 2.075202 34 H 3.336902 2.312715 6.391703 3.351555 2.059514 35 H 4.386463 4.980935 6.952657 2.527047 5.198408 36 H 4.789872 3.949239 5.472949 3.107555 5.152058 37 H 3.830258 4.650558 7.094702 3.845668 5.928532 38 H 5.213072 4.582612 6.355720 0.972386 2.491087 39 H 6.453393 4.491303 4.493918 2.326345 3.858541 40 H 6.945172 2.570809 2.607633 5.835575 5.078165 41 H 8.347642 5.191296 2.596876 4.752239 5.402197 42 H 5.814313 3.127764 5.824740 4.845474 2.128443 43 H 2.453392 6.810738 11.099994 6.152541 6.675035 44 H 8.044123 6.173586 6.755952 4.637663 3.129480 45 H 4.442688 8.712100 12.664293 7.040816 8.069429 46 H 4.894774 7.377812 10.104004 3.874605 5.876994 47 H 6.784169 10.854093 14.514239 8.489829 9.715319 48 H 7.107576 9.835972 12.359841 6.139622 8.008606 6 7 8 9 10 6 N 0.000000 7 N 5.126923 0.000000 8 N 6.973477 2.255308 0.000000 9 N 7.611105 10.680578 12.748369 0.000000 10 C 3.200181 2.981604 4.423317 10.324835 0.000000 11 C 2.490238 4.472456 5.863302 10.042295 1.558599 12 C 3.541279 2.429309 3.603094 10.334545 1.548934 13 C 4.650015 3.362079 4.201254 11.772561 1.536013 14 C 3.032865 5.406405 6.925519 10.122310 2.553259 15 C 1.296654 4.929661 6.483993 8.868019 2.546134 16 C 5.507941 4.198686 4.377089 12.877862 2.574836 17 C 5.473222 3.653234 4.519072 12.161092 2.547704 18 C 1.378991 6.022147 7.793645 6.865181 4.407855 19 C 6.840800 5.094353 4.848988 14.176896 3.864532 20 C 6.812759 4.642357 4.976962 13.517862 3.841984 21 C 6.040731 2.199888 1.322736 12.280636 3.533161 22 C 2.313652 6.499012 7.976490 7.768106 4.789613 23 C 7.379229 5.254944 5.111159 14.443816 4.328870 24 C 2.457149 6.729950 8.657715 5.389703 5.510414 25 C 6.436845 1.322013 1.355127 11.785062 4.084802 26 C 3.735495 7.964075 9.807322 4.831773 6.813833 27 C 2.838213 6.450396 8.553034 4.833432 5.537794 28 C 4.872702 8.807814 10.731236 3.509084 7.905316 29 C 4.220968 7.461245 9.593952 3.510730 6.831001 30 C 5.068042 8.584817 10.635077 2.595290 7.914040 31 C 6.469445 9.714204 11.780186 1.159791 9.235037 32 H 3.327486 4.962624 5.977121 10.938245 2.141369 33 H 2.951560 2.718507 4.199883 9.345534 2.163478 34 H 3.976379 3.304517 3.917402 10.975311 2.197464 35 H 2.803745 5.331247 7.108095 9.337648 2.827463 36 H 4.066460 5.510932 6.830732 11.083725 2.770458 37 H 3.274989 6.411624 7.883241 10.192298 3.500291 38 H 3.764306 1.996872 4.087477 9.635998 1.934688 39 H 5.242356 3.554686 4.842163 11.456423 2.710673 40 H 7.576879 5.914001 5.370737 15.019918 4.726423 41 H 7.552466 5.229919 5.584379 13.925187 4.710797 42 H 6.364462 3.227650 2.151827 12.876055 3.923136 43 H 3.355993 7.346532 8.722844 7.733451 5.805875 44 H 7.160253 2.101065 2.149709 11.985249 4.924144 45 H 4.091069 8.422472 10.118446 5.633872 7.122907 46 H 2.466968 5.636564 7.806172 5.652136 4.733046 47 H 5.836153 9.788854 11.652496 3.490276 8.894224 48 H 4.853317 7.545088 9.732848 3.492901 7.143050 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526140 2.528856 0.000000 14 C 1.532107 3.909786 3.078668 0.000000 15 C 1.507282 2.896310 3.869163 2.494557 0.000000 16 C 3.170509 3.086918 1.393642 3.849564 4.491625 17 C 3.562005 3.642059 1.394810 3.622547 4.909170 18 C 3.672100 4.400862 5.887076 4.292268 2.217467 19 C 4.449645 4.387733 2.448793 4.871419 5.830575 20 C 4.739881 4.801606 2.438290 4.685721 6.164767 21 C 4.828270 2.528848 3.454624 6.032414 5.409229 22 C 3.915571 4.543228 6.178599 4.770868 2.436467 23 C 5.074378 5.076019 2.792960 5.197868 6.527218 24 C 4.939034 5.509549 7.016603 5.349847 3.585026 25 C 5.612297 3.474086 4.081510 6.530605 6.170592 26 C 6.159484 6.689289 8.322424 6.587511 4.722764 27 C 5.220293 5.693189 7.001664 5.434470 4.122912 28 C 7.352162 7.800797 9.418738 7.671492 5.972014 29 C 6.581480 6.962140 8.269293 6.702015 5.507725 30 C 7.534778 7.920737 9.396846 7.722585 6.301285 31 C 8.915413 9.243691 10.698167 9.036372 7.718568 32 H 1.093615 2.824073 2.632011 2.150818 2.110657 33 H 2.842608 1.091717 3.462004 4.179852 2.621748 34 H 2.744589 1.089074 2.865159 4.224255 3.062811 35 H 2.166129 4.185485 3.545700 1.090457 2.752219 36 H 2.171152 4.246268 2.708436 1.092590 3.446979 37 H 2.164007 4.705905 4.020399 1.092515 2.726581 38 H 3.223501 2.422058 2.716999 3.776163 3.753171 39 H 3.745557 3.883454 2.129416 3.619068 4.932963 40 H 5.164518 5.067021 3.424223 5.655690 6.474250 41 H 5.619660 5.710764 3.422446 5.384857 7.020071 42 H 4.984785 2.864846 3.749517 6.270941 5.561905 43 H 4.950747 5.414058 7.177973 5.814513 3.496236 44 H 6.468153 4.457164 4.879806 7.254306 7.021528 45 H 6.339680 6.909302 8.604574 6.862924 4.847300 46 H 4.573973 5.045303 6.138882 4.715760 3.720030 47 H 8.288873 8.727512 10.410893 8.628954 6.866787 48 H 7.047605 7.361256 8.504343 7.054768 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627328 6.793876 0.000000 19 C 1.383766 2.782776 7.989017 0.000000 20 C 2.755650 1.390561 8.132490 2.424203 0.000000 21 C 3.501164 4.154141 6.828333 4.223116 4.787135 22 C 6.651583 7.277220 1.367456 8.006429 8.546608 23 C 2.365128 2.384413 8.632653 1.386066 1.385038 24 C 7.895914 7.766030 1.475714 9.249719 9.138944 25 C 4.674025 4.182096 7.305889 5.286760 4.844168 26 C 9.120010 9.130663 2.510379 10.485518 10.497984 27 C 8.066305 7.523139 2.483069 9.373316 8.901622 28 C 10.307871 10.118173 3.780685 11.666225 11.498527 29 C 9.384210 8.687937 3.762729 10.673101 10.054908 30 C 10.427997 9.922275 4.269927 11.753262 11.299918 31 C 11.775267 11.141328 5.705402 13.085570 12.508582 32 H 2.753710 3.842878 4.310541 3.981009 4.812599 33 H 4.137418 4.473392 3.607868 5.461300 5.725696 34 H 2.924681 4.164668 4.682105 4.205553 5.163156 35 H 4.574962 3.832647 4.105465 5.597469 4.991552 36 H 3.391978 2.997377 5.355268 4.177761 3.849493 37 H 4.569179 4.624493 4.322823 5.536266 5.579598 38 H 3.998277 2.880399 4.907286 5.047654 4.194146 39 H 3.349862 1.083013 6.583160 3.865743 2.146275 40 H 2.151708 3.865138 8.644334 1.082415 3.409402 41 H 3.838670 2.163406 8.899497 3.399195 1.083097 42 H 3.400862 4.638210 7.077490 4.049996 5.151946 43 H 7.568310 8.314298 2.211832 8.912790 9.570703 44 H 5.558728 4.721595 8.034116 6.054362 5.274886 45 H 9.259401 9.532730 2.740655 10.625320 10.872734 46 H 7.287550 6.551014 2.670798 8.552501 7.921237 47 H 11.248281 11.153819 4.655689 12.614246 12.531879 48 H 9.708756 8.758037 4.630042 10.943873 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877849 0.000000 23 C 4.794227 8.840259 0.000000 24 C 7.829340 2.538728 9.780069 0.000000 25 C 2.089989 7.711079 5.337732 8.006653 0.000000 26 C 8.953647 3.033739 11.087598 1.400236 9.207936 27 C 7.896622 3.763319 9.716038 1.400045 7.711979 28 C 9.981818 4.413856 12.185021 2.421472 10.024111 29 C 9.042217 4.946634 10.945738 2.421408 8.664326 30 C 10.022952 5.209763 12.122492 2.794415 9.778774 31 C 11.253747 6.621348 13.393878 4.229914 10.857645 32 H 4.831860 4.222489 4.841625 5.693524 5.970047 33 H 3.241128 3.836198 6.112118 4.600757 3.883500 34 H 2.645706 4.504027 5.151870 5.938483 4.135603 35 H 6.340294 4.877275 5.742990 4.911774 6.511195 36 H 6.021267 5.792509 4.343421 6.409683 6.494486 37 H 6.910440 4.659548 5.958463 5.393168 7.551608 38 H 3.708010 5.652562 5.092824 5.579102 3.189897 39 H 4.607669 7.257082 3.370056 7.384752 4.200420 40 H 4.708885 8.511676 2.161046 9.969488 6.012583 41 H 5.595704 9.416793 2.143682 9.809140 5.323982 42 H 1.080353 6.922761 4.874939 8.198148 3.149382 43 H 7.616042 1.079835 9.810066 2.943346 8.514805 44 H 3.134031 8.550211 5.900648 8.599114 1.080329 45 H 9.170628 2.746961 11.342248 2.161771 9.649693 46 H 7.207910 4.023326 8.800287 2.145807 6.904950 47 H 10.882035 5.078140 13.181360 3.404477 10.986289 48 H 9.309686 5.884902 11.086394 3.404585 8.693532 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385546 2.788239 0.000000 29 C 2.787867 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721332 2.454063 2.454857 1.435499 32 H 6.805347 6.145130 8.074216 7.523544 8.389465 33 H 5.741897 4.807163 6.813769 6.044179 6.944370 34 H 7.004668 6.342012 8.210416 7.651021 8.496148 35 H 6.206978 4.750886 7.156690 5.931122 7.039562 36 H 7.668287 6.413762 8.735311 7.651628 8.729675 37 H 6.494818 5.649319 7.607923 6.895927 7.784551 38 H 6.938027 5.164375 7.776954 6.238534 7.474539 39 H 8.777678 6.964121 9.657505 8.036329 9.329503 40 H 11.147384 10.200583 12.376804 11.527582 12.552427 41 H 11.190840 9.444731 12.118781 10.519529 11.815021 42 H 9.254308 8.431818 10.365069 9.635413 10.539173 43 H 2.931796 4.299631 4.260694 5.300778 5.285364 44 H 9.803798 8.154152 10.512530 8.987119 10.140390 45 H 1.084404 3.401712 2.132163 3.872103 3.385412 46 H 3.391587 1.083546 3.871720 2.147188 3.394386 47 H 2.147330 3.872225 1.084007 3.406956 2.156695 48 H 3.871944 2.147901 3.406929 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.258001 3.317137 0.000000 34 H 9.860045 2.596383 1.778836 0.000000 35 H 8.288787 3.058564 4.272329 4.725608 0.000000 36 H 10.016811 2.494694 4.740905 4.534337 1.776170 37 H 9.103397 2.476309 4.895697 4.856778 1.774556 38 H 8.640482 4.034845 2.565176 3.477632 3.474097 39 H 10.479683 4.295701 4.508382 4.620561 3.509689 40 H 13.911401 4.513903 6.141291 4.680241 6.475749 41 H 12.960223 5.787081 6.573637 6.163877 5.544908 42 H 11.818454 4.753962 3.635558 2.542199 6.738430 43 H 6.625754 5.158465 4.667435 5.278401 5.935435 44 H 11.123804 6.907355 4.773281 5.187206 7.119063 45 H 4.584177 6.831613 6.000125 7.059275 6.641282 46 H 4.599203 5.581958 4.261193 5.806902 3.945465 47 H 2.674589 8.949792 7.729789 9.069353 8.158024 48 H 2.675618 8.054467 6.494190 8.154368 6.174966 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974376 4.811602 0.000000 39 H 3.131761 4.675478 2.403587 0.000000 40 H 4.990355 6.194742 6.024057 4.948079 0.000000 41 H 4.508979 6.276599 4.742870 2.495744 4.297129 42 H 6.247661 7.042021 4.524305 5.262376 4.303682 43 H 6.831716 5.626798 6.640814 8.315162 9.350519 44 H 7.181744 8.308135 3.714351 4.576868 6.810746 45 H 7.950988 6.659827 7.492052 9.290207 11.199516 46 H 5.617875 5.090055 4.205330 5.936274 9.431984 47 H 9.705030 8.495809 8.823665 10.718783 13.287681 48 H 7.919586 7.341589 6.292839 8.001152 11.855581 41 42 43 44 45 41 H 0.000000 42 H 6.050808 0.000000 43 H 10.459962 7.592969 0.000000 44 H 5.556091 4.165022 9.356860 0.000000 45 H 11.634944 9.349154 2.297746 10.327127 0.000000 46 H 8.420645 7.812099 4.764496 7.317569 4.293872 47 H 13.172275 11.218811 4.718787 11.484663 2.456187 48 H 10.454758 9.996679 6.316757 8.893076 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480035 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833328 0.0628120 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617498272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196057122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 -0.000002 -0.000004 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000002935 -0.000001430 2 9 0.000000315 -0.000001875 0.000000053 3 9 0.000000031 0.000001504 0.000000102 4 8 -0.000000651 0.000001463 0.000000894 5 7 0.000000368 -0.000000550 0.000002367 6 7 -0.000000217 -0.000000484 -0.000001112 7 7 -0.000001237 0.000000309 0.000003562 8 7 0.000000415 -0.000000690 0.000004145 9 7 -0.000000321 0.000001495 -0.000000092 10 6 0.000000091 -0.000000098 -0.000000410 11 6 -0.000000028 -0.000000191 -0.000001751 12 6 0.000000125 -0.000001087 0.000001355 13 6 0.000000162 0.000000593 0.000000659 14 6 -0.000000077 0.000001169 -0.000001927 15 6 0.000000193 -0.000000833 -0.000002047 16 6 0.000000170 -0.000000244 -0.000001098 17 6 -0.000000129 0.000001796 0.000000446 18 6 0.000000790 -0.000001011 -0.000000847 19 6 -0.000000234 -0.000000241 -0.000000346 20 6 -0.000000055 0.000002144 0.000000337 21 6 0.000000108 -0.000001531 0.000003532 22 6 0.000000020 -0.000002356 -0.000002022 23 6 -0.000000520 0.000000910 0.000000405 24 6 -0.000000109 -0.000000674 -0.000001287 25 6 0.000000691 0.000000960 0.000003205 26 6 -0.000000434 -0.000001202 -0.000001652 27 6 -0.000000102 0.000000349 0.000000378 28 6 0.000000311 -0.000000452 -0.000001765 29 6 -0.000000028 0.000001374 -0.000000265 30 6 -0.000000229 0.000000306 -0.000000166 31 6 0.000000354 0.000001444 -0.000000355 32 1 -0.000000039 -0.000001127 -0.000001676 33 1 0.000000184 -0.000001184 0.000001161 34 1 0.000000328 -0.000002045 0.000000770 35 1 -0.000000236 0.000001751 -0.000002117 36 1 -0.000000270 0.000001247 -0.000002519 37 1 0.000000039 0.000000441 -0.000003509 38 1 -0.000000158 0.000001231 0.000001353 39 1 -0.000000425 0.000002564 0.000000361 40 1 0.000000171 -0.000000946 -0.000000455 41 1 -0.000000387 0.000003178 0.000000591 42 1 0.000000435 -0.000002579 0.000002894 43 1 0.000000298 -0.000003319 -0.000001640 44 1 -0.000000213 0.000001357 0.000004975 45 1 0.000000310 -0.000002294 -0.000001712 46 1 -0.000000415 0.000001340 -0.000000238 47 1 0.000000137 -0.000001286 -0.000001475 48 1 -0.000000212 0.000002308 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000760 RMS 0.000000187 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 29 57 75 79 DE= 6.55D-11 DEPred=-8.10D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00279 0.00400 0.00438 0.00471 Eigenvalues --- 0.00623 0.00978 0.01107 0.01505 0.01637 Eigenvalues --- 0.01682 0.01864 0.02029 0.02055 0.02100 Eigenvalues --- 0.02125 0.02151 0.02186 0.02193 0.02204 Eigenvalues --- 0.02212 0.02216 0.02219 0.02239 0.02262 Eigenvalues --- 0.02276 0.02284 0.02312 0.02347 0.02431 Eigenvalues --- 0.02534 0.02747 0.03021 0.03757 0.03926 Eigenvalues --- 0.04964 0.05242 0.05532 0.05602 0.05649 Eigenvalues --- 0.05735 0.05797 0.06442 0.06515 0.06755 Eigenvalues --- 0.07867 0.08217 0.08386 0.09370 0.12216 Eigenvalues --- 0.13514 0.14411 0.15081 0.15836 0.15934 Eigenvalues --- 0.15989 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16075 0.16111 0.16140 0.16297 0.16806 Eigenvalues --- 0.17671 0.19236 0.20346 0.21756 0.22063 Eigenvalues --- 0.22608 0.22756 0.22950 0.23733 0.24064 Eigenvalues --- 0.24115 0.24608 0.24653 0.24949 0.25104 Eigenvalues --- 0.25188 0.25738 0.25866 0.26751 0.27406 Eigenvalues --- 0.28064 0.29199 0.29662 0.31367 0.31920 Eigenvalues --- 0.32482 0.32796 0.34027 0.34389 0.34528 Eigenvalues --- 0.34573 0.34669 0.34786 0.34874 0.35102 Eigenvalues --- 0.35480 0.35518 0.35548 0.35630 0.35663 Eigenvalues --- 0.35674 0.35780 0.35985 0.36047 0.36396 Eigenvalues --- 0.37153 0.40710 0.41718 0.42169 0.42738 Eigenvalues --- 0.43153 0.43472 0.44415 0.45815 0.46208 Eigenvalues --- 0.46467 0.46688 0.47506 0.47646 0.47871 Eigenvalues --- 0.47914 0.49304 0.49823 0.51318 0.52424 Eigenvalues --- 0.52628 0.53584 0.54826 0.55789 0.60859 Eigenvalues --- 0.63473 0.66730 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.43715883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89762 0.10238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 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2.10685 A73 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12241 -0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83761 -0.00000 -0.00000 -0.00001 -0.00001 -2.83762 D6 -0.75213 -0.00000 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0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 -0.00000 -0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 0.00000 0.00396 D89 -2.92872 -0.00000 -0.00000 -0.00001 -0.00001 -2.92873 D90 0.21459 0.00000 -0.00000 -0.00001 -0.00001 0.21458 D91 0.22797 0.00000 -0.00000 -0.00001 -0.00001 0.22796 D92 -2.91191 0.00000 -0.00000 -0.00001 -0.00001 -2.91192 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.777854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710296 2.595258 2 9 0 -3.549844 -0.978292 1.772307 3 9 0 -6.993171 -0.952018 -1.392077 4 8 0 -0.814879 0.230139 -1.271320 5 7 0 -2.110134 2.017346 0.699274 6 7 0 1.553257 -1.056706 0.251089 7 7 0 -1.842840 2.724458 -0.423133 8 7 0 -3.649970 3.570780 0.627786 9 7 0 8.624563 1.003938 -1.667056 10 6 0 -1.512286 -0.225083 -0.138752 11 6 0 -0.879967 -1.585505 0.283927 12 6 0 -1.358451 0.815105 0.998586 13 6 0 -2.998291 -0.432514 -0.467530 14 6 0 -0.816986 -2.562765 -0.894354 15 6 0 0.486865 -1.414882 0.895937 16 6 0 -3.943201 -0.794343 0.490833 17 6 0 -3.470587 -0.256749 -1.768121 18 6 0 2.655290 -0.987974 1.077174 19 6 0 -5.286948 -0.974782 0.214074 20 6 0 -4.810322 -0.427836 -2.099026 21 6 0 -3.193825 2.528134 1.301919 22 6 0 2.412472 -1.306106 2.384754 23 6 0 -5.696807 -0.783869 -1.096172 24 6 0 3.949641 -0.574727 0.501316 25 6 0 -2.793080 3.643561 -0.419501 26 6 0 5.148115 -0.723079 1.210055 27 6 0 3.984003 -0.018823 -0.783174 28 6 0 6.352233 -0.316787 0.657998 29 6 0 5.183044 0.388936 -1.346193 30 6 0 6.372935 0.242730 -0.624815 31 6 0 7.618214 0.663542 -1.201752 32 1 0 -1.533991 -2.002956 1.054629 33 1 0 -0.303049 1.077074 1.095251 34 1 0 -1.721763 0.427220 1.949182 35 1 0 -0.154807 -2.176398 -1.669812 36 1 0 -1.811681 -2.712788 -1.320768 37 1 0 -0.436227 -3.529536 -0.556767 38 1 0 -1.005261 1.178601 -1.369853 39 1 0 -2.756040 0.015037 -2.535241 40 1 0 -5.984593 -1.252143 0.993808 41 1 0 -5.164879 -0.289000 -3.112985 42 1 0 -3.601904 2.117668 2.214142 43 1 0 3.096824 -1.312746 3.220016 44 1 0 -2.862594 4.390585 -1.196826 45 1 0 5.149719 -1.170826 2.197705 46 1 0 3.056721 0.090613 -1.332941 47 1 0 7.276204 -0.436269 1.212138 48 1 0 5.202018 0.821146 -2.340213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603175 4.266616 6.291532 0.000000 5 N 5.071041 3.492565 6.085632 2.958892 0.000000 6 N 2.560267 5.325588 8.703584 3.095442 4.803238 7 N 5.961658 4.630786 6.401659 2.828030 1.353237 8 N 7.154695 4.691908 5.975997 4.775377 2.188460 9 N 9.349835 12.805258 15.742140 9.479368 11.039032 10 C 3.851522 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116444 6.370365 2.391567 3.829668 12 C 3.661391 2.935493 6.370876 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922274 4.134023 6.402147 2.818230 5.018894 15 C 1.745966 4.153752 7.835827 3.016228 4.308511 16 C 5.231399 1.353050 3.587831 3.733785 3.362912 17 C 6.247530 3.614075 3.610181 2.745297 3.620826 18 C 2.535069 6.243956 9.959482 4.363633 5.646594 19 C 6.538402 2.333588 2.343382 4.863912 4.390945 20 C 7.394974 4.108410 2.353587 4.132989 4.593519 21 C 5.937409 3.555705 5.814129 4.190671 1.341070 22 C 1.716224 6.002646 10.141792 5.112995 5.860046 23 C 7.493172 3.588235 1.340296 4.989200 4.892306 24 C 3.982660 7.617122 11.111814 5.146911 6.593853 25 C 7.096599 5.170903 6.301270 4.036127 2.088695 26 C 4.708263 8.719848 12.419111 6.528640 7.775154 27 C 4.968187 8.013109 11.033583 4.830066 6.594100 28 C 6.082094 9.986510 13.516883 7.442371 8.778470 29 C 6.286817 9.373242 12.249917 6.000491 7.747651 30 C 6.761084 10.280984 13.441313 7.216841 8.767265 31 C 8.192489 11.673310 14.701661 8.444509 10.004372 32 H 2.777006 2.372479 6.074000 3.303616 4.076892 33 H 3.338410 3.901873 7.420360 2.565137 2.075202 34 H 3.336902 2.312710 6.391717 3.351554 2.059514 35 H 4.386460 4.980956 6.952659 2.527036 5.198400 36 H 4.789863 3.949279 5.472954 3.107552 5.152069 37 H 3.830240 4.650596 7.094706 3.845662 5.928533 38 H 5.213101 4.582604 6.355713 0.972386 2.491089 39 H 6.453393 4.491303 4.493917 2.326344 3.858566 40 H 6.945157 2.570809 2.607633 5.835573 5.078163 41 H 8.347631 5.191295 2.596876 4.752235 5.402224 42 H 5.814301 3.127762 5.824815 4.845485 2.128442 43 H 2.453391 6.810720 11.099978 6.152561 6.675033 44 H 8.044149 6.173565 6.755974 4.637672 3.129481 45 H 4.442692 8.712085 12.664287 7.040828 8.069399 46 H 4.894771 7.377792 10.104004 3.874603 5.876954 47 H 6.784172 10.854072 14.514234 8.489834 9.715277 48 H 7.107575 9.835949 12.359843 6.139615 8.008555 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973456 2.255307 0.000000 9 N 7.611104 10.680546 12.748299 0.000000 10 C 3.200175 2.981599 4.423330 10.324820 0.000000 11 C 2.490238 4.472453 5.863311 10.042293 1.558599 12 C 3.541253 2.429310 3.603095 10.334499 1.548933 13 C 4.650012 3.362070 4.201281 11.772552 1.536012 14 C 3.032871 5.406399 6.925538 10.122316 2.553259 15 C 1.296654 4.929666 6.483990 8.868018 2.546135 16 C 5.507936 4.198667 4.377103 12.877848 2.574836 17 C 5.473221 3.653239 4.519129 12.161093 2.547703 18 C 1.378992 6.022147 7.793618 6.865182 4.407853 19 C 6.840795 5.094339 4.849019 14.176887 3.864532 20 C 6.812757 4.642362 4.977032 13.517866 3.841982 21 C 6.040704 2.199887 1.322737 12.280565 3.533173 22 C 2.313651 6.499027 7.976474 7.768111 4.789615 23 C 7.379226 5.254941 5.111217 14.443815 4.328870 24 C 2.457148 6.729938 8.657673 5.389705 5.510406 25 C 6.436834 1.322013 1.355127 11.785014 4.084809 26 C 3.735496 7.964061 9.807271 4.831774 6.813826 27 C 2.838208 6.450374 8.552988 4.833434 5.537781 28 C 4.872702 8.807794 10.731176 3.509085 7.905306 29 C 4.220964 7.461216 9.593896 3.510731 6.830986 30 C 5.068041 8.584790 10.635015 2.595290 7.914026 31 C 6.469444 9.714174 11.780119 1.159790 9.235023 32 H 3.327487 4.962621 5.977130 10.938245 2.141369 33 H 2.951525 2.718514 4.199877 9.345477 2.163477 34 H 3.976344 3.304517 3.917401 10.975255 2.197464 35 H 2.803756 5.331234 7.108106 9.337659 2.827458 36 H 4.066467 5.510931 6.830767 11.083734 2.770464 37 H 3.274991 6.411619 7.883260 10.192303 3.500292 38 H 3.764315 1.996870 4.087489 9.635992 1.934687 39 H 5.242357 3.554702 4.842227 11.456431 2.710672 40 H 7.576873 5.913983 5.370756 15.019904 4.726423 41 H 7.552464 5.229931 5.584462 13.925197 4.710795 42 H 6.364426 3.227649 2.151829 12.875970 3.923149 43 H 3.355993 7.346552 8.722826 7.733460 5.805878 44 H 7.160250 2.101066 2.149709 11.985211 4.924149 45 H 4.091073 8.422464 10.118398 5.633872 7.122904 46 H 2.466961 5.636540 7.806133 5.652138 4.733030 47 H 5.836153 9.788834 11.652432 3.490276 8.894215 48 H 4.853312 7.545053 9.732790 3.492902 7.143032 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849582 4.491621 17 C 3.561994 3.642068 1.394810 3.622537 4.909165 18 C 3.672101 4.400840 5.887072 4.292271 2.217468 19 C 4.449645 4.387737 2.448794 4.871433 5.830569 20 C 4.739868 4.801616 2.438290 4.685711 6.164759 21 C 4.828278 2.528849 3.454652 6.032432 5.409221 22 C 3.915571 4.543221 6.178595 4.770864 2.436467 23 C 5.074371 5.076028 2.792961 5.197870 6.527210 24 C 4.939033 5.509515 7.016597 5.349853 3.585025 25 C 5.612302 3.474089 4.081520 6.530613 6.170596 26 C 6.159486 6.689255 8.322418 6.587520 4.722766 27 C 5.220288 5.693147 7.001657 5.434473 4.122907 28 C 7.352162 7.800758 9.418731 7.671500 5.972015 29 C 6.581475 6.962094 8.269284 6.702019 5.507722 30 C 7.534776 7.920693 9.396838 7.722592 6.301284 31 C 8.915411 9.243646 10.698159 9.036380 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865163 4.224255 3.062793 35 H 2.166128 4.185474 3.545703 1.090457 2.752220 36 H 2.171153 4.246275 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422060 2.716992 3.776158 3.753185 39 H 3.745543 3.883465 2.129417 3.619047 4.932959 40 H 5.164520 5.067023 3.424223 5.655709 6.474244 41 H 5.619644 5.710775 3.422446 5.384840 7.020062 42 H 4.984793 2.864844 3.749552 6.270962 5.561889 43 H 4.950746 5.414054 7.177968 5.814508 3.496235 44 H 6.468159 4.457167 4.879812 7.254314 7.021536 45 H 6.339686 6.909275 8.604571 6.862936 4.847305 46 H 4.573964 5.045260 6.138873 4.715759 3.720023 47 H 8.288875 8.727475 10.410886 8.628964 6.866789 48 H 7.047597 7.361208 8.504333 7.054770 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793877 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154193 6.828299 4.223150 4.787196 22 C 6.651572 7.277218 1.367456 8.006416 8.546601 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766031 1.475713 9.249709 9.138944 25 C 4.674021 4.182130 7.305880 5.286765 4.844207 26 C 9.119999 9.130664 2.510379 10.485508 10.497984 27 C 8.066293 7.523141 2.483068 9.373308 8.901624 28 C 10.307859 10.118174 3.780686 11.666214 11.498528 29 C 9.384197 8.687937 3.762729 10.673092 10.054911 30 C 10.427984 9.922276 4.269928 11.753252 11.299920 31 C 11.775253 11.141329 5.705404 13.085560 12.508586 32 H 2.753707 3.842858 4.310542 3.980999 4.812576 33 H 4.137418 4.473397 3.607842 5.461303 5.725702 34 H 2.924685 4.164678 4.682069 4.205562 5.163168 35 H 4.574975 3.832638 4.105475 5.597480 4.991544 36 H 3.392006 2.997368 5.355273 4.177784 3.849485 37 H 4.569202 4.624483 4.322821 5.536285 5.579589 38 H 3.998268 2.880396 4.907303 5.047646 4.194141 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400894 4.638267 7.077442 4.050048 5.152017 43 H 7.568297 8.314296 2.211832 8.912774 9.570696 44 H 5.558721 4.721626 8.034116 6.054361 5.274921 45 H 9.259391 9.532732 2.740656 10.625311 10.872734 46 H 7.287537 6.551014 2.670796 8.552493 7.921240 47 H 11.248268 11.153819 4.655689 12.614235 12.531879 48 H 9.708741 8.758038 4.630041 10.943864 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794281 8.840248 0.000000 24 C 7.829292 2.538729 9.780065 0.000000 25 C 2.089990 7.711084 5.337757 8.006631 0.000000 26 C 8.953591 3.033741 11.087593 1.400236 9.207908 27 C 7.896570 3.763320 9.716036 1.400044 7.711950 28 C 9.981754 4.413859 12.185017 2.421473 10.024076 29 C 9.042156 4.946635 10.945736 2.421408 8.664288 30 C 10.022887 5.209767 12.122490 2.794416 9.778734 31 C 11.253678 6.621352 13.393877 4.229915 10.857600 32 H 4.831871 4.222488 4.841606 5.693524 5.970051 33 H 3.241122 3.836199 6.112125 4.600715 3.883500 34 H 2.645705 4.504003 5.151883 5.938437 4.135604 35 H 6.340302 4.877278 5.742993 4.911785 6.511196 36 H 6.021301 5.792506 4.343428 6.409690 6.494504 37 H 6.910457 4.659536 5.958468 5.393169 7.551616 38 H 3.708020 5.652587 5.092818 5.579112 3.189904 39 H 4.607723 7.257086 3.370056 7.384759 4.200466 40 H 4.708908 8.511659 2.161045 9.969475 6.012580 41 H 5.595773 9.416788 2.143682 9.809143 5.324033 42 H 1.080353 6.922720 4.875009 8.198085 3.149385 43 H 7.616017 1.079835 9.810053 2.943348 8.514812 44 H 3.134032 8.550224 5.900667 8.599102 1.080329 45 H 9.170575 2.746964 11.342243 2.161771 9.649670 46 H 7.207865 4.023324 8.800286 2.145806 6.904924 47 H 10.881969 5.078143 13.181356 3.404477 10.986252 48 H 9.309625 5.884903 11.086393 3.404585 8.693489 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145125 8.074219 7.523540 8.389465 33 H 5.741858 4.807108 6.813723 6.044121 6.944316 34 H 7.004622 6.341962 8.210366 7.650968 8.496095 35 H 6.206992 4.750895 7.156704 5.931131 7.039575 36 H 7.668297 6.413767 8.735321 7.651635 8.729684 37 H 6.494824 5.649318 7.607930 6.895928 7.784556 38 H 6.938037 5.164376 7.776959 6.238529 7.474538 39 H 8.777684 6.964128 9.657511 8.036336 9.329511 40 H 11.147370 10.200571 12.376790 11.527569 12.552413 41 H 11.190842 9.444738 12.118785 10.519537 11.815028 42 H 9.254236 8.431755 10.364989 9.635341 10.539094 43 H 2.931800 4.299634 4.260699 5.300783 5.285370 44 H 9.803780 8.154133 10.512505 8.987090 10.140360 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257945 3.317146 0.000000 34 H 9.859990 2.596390 1.778836 0.000000 35 H 8.288799 3.058564 4.272310 4.725600 0.000000 36 H 10.016821 2.494691 4.740904 4.534348 1.776170 37 H 9.103403 2.476314 4.895688 4.856779 1.774556 38 H 8.640479 4.034845 2.565179 3.477634 3.474085 39 H 10.479691 4.295680 4.508388 4.620571 3.509668 40 H 13.911387 4.513898 6.141293 4.680248 6.475764 41 H 12.960233 5.787054 6.573644 6.163891 5.544893 42 H 11.818371 4.753974 3.635546 2.542194 6.738440 43 H 6.625762 5.158463 4.667441 5.278379 5.935437 44 H 11.123768 6.907358 4.773284 5.187207 7.119065 45 H 4.584178 6.831621 6.000095 7.059233 6.641299 46 H 4.599205 5.581949 4.261135 5.806853 3.945469 47 H 2.674588 8.949797 7.729745 9.069303 8.158039 48 H 2.675619 8.054460 6.494127 8.154314 6.174972 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811597 0.000000 39 H 3.131738 4.675456 2.403589 0.000000 40 H 4.990384 6.194769 6.024048 4.948079 0.000000 41 H 4.508960 6.276581 4.742867 2.495743 4.297129 42 H 6.247702 7.042042 4.524314 5.262431 4.303724 43 H 6.831710 5.626784 6.640844 8.315168 9.350498 44 H 7.181760 8.308143 3.714359 4.576913 6.810736 45 H 7.950999 6.659836 7.492066 9.290214 11.199503 46 H 5.617877 5.090050 4.205327 5.936281 9.431973 47 H 9.705041 8.495818 8.823670 10.718790 13.287665 48 H 7.919592 7.341588 6.292829 8.001159 11.855568 41 42 43 44 45 41 H 0.000000 42 H 6.050886 0.000000 43 H 10.459957 7.592923 0.000000 44 H 5.556141 4.165025 9.356876 0.000000 45 H 11.634946 9.349084 2.297747 10.327114 0.000000 46 H 8.420651 7.812044 4.764498 7.317553 4.293871 47 H 13.172279 11.218728 4.718793 11.484636 2.456187 48 H 10.454768 9.996608 6.316763 8.893043 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617567734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196127230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2597 192. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000300 -0.000002600 -0.000001846 2 9 0.000000226 -0.000001803 -0.000000499 3 9 -0.000000239 0.000001438 0.000000096 4 8 -0.000000156 0.000001219 0.000000375 5 7 0.000000213 -0.000000749 0.000002586 6 7 0.000000033 -0.000000365 -0.000001172 7 7 0.000000044 0.000000461 0.000003163 8 7 0.000000108 -0.000000704 0.000004094 9 7 -0.000000213 0.000001623 -0.000000091 10 6 -0.000000033 0.000000054 0.000000279 11 6 0.000000094 -0.000000296 -0.000001354 12 6 0.000000117 -0.000001008 0.000001120 13 6 -0.000000010 0.000000504 -0.000000102 14 6 -0.000000132 0.000000909 -0.000002394 15 6 0.000000062 -0.000001015 -0.000001382 16 6 0.000000056 -0.000000544 0.000000084 17 6 -0.000000280 0.000001802 0.000000273 18 6 0.000000159 -0.000001109 -0.000001302 19 6 -0.000000013 -0.000000226 -0.000000187 20 6 -0.000000311 0.000002146 0.000000367 21 6 0.000000171 -0.000001353 0.000003035 22 6 0.000000348 -0.000002484 -0.000001580 23 6 -0.000000047 0.000001161 0.000000022 24 6 0.000000039 -0.000000557 -0.000001088 25 6 -0.000000161 0.000000519 0.000004293 26 6 0.000000207 -0.000001306 -0.000001335 27 6 -0.000000071 0.000000771 -0.000000498 28 6 0.000000107 -0.000000765 -0.000001081 29 6 -0.000000233 0.000001308 -0.000000231 30 6 -0.000000102 0.000000589 -0.000000588 31 6 -0.000000150 0.000001143 -0.000000269 32 1 0.000000150 -0.000001089 -0.000001765 33 1 0.000000149 -0.000001152 0.000001224 34 1 0.000000290 -0.000001980 0.000000729 35 1 -0.000000241 0.000001678 -0.000002119 36 1 -0.000000219 0.000001333 -0.000002442 37 1 -0.000000102 0.000000554 -0.000003450 38 1 -0.000000189 0.000001456 0.000001419 39 1 -0.000000349 0.000002609 0.000000503 40 1 0.000000136 -0.000001015 -0.000000349 41 1 -0.000000427 0.000003208 0.000000535 42 1 0.000000321 -0.000002285 0.000002780 43 1 0.000000461 -0.000003322 -0.000001648 44 1 -0.000000113 0.000001207 0.000004970 45 1 0.000000301 -0.000002311 -0.000001811 46 1 -0.000000164 0.000001334 -0.000000221 47 1 0.000000171 -0.000001325 -0.000001367 48 1 -0.000000313 0.000002338 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000045 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 29 55 57 80 DE= -3.23D-11 DEPred=-4.78D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00106 0.00282 0.00360 0.00423 0.00491 Eigenvalues --- 0.00620 0.00974 0.01133 0.01505 0.01661 Eigenvalues --- 0.01690 0.01869 0.02046 0.02061 0.02100 Eigenvalues --- 0.02123 0.02151 0.02186 0.02195 0.02204 Eigenvalues --- 0.02210 0.02215 0.02220 0.02243 0.02264 Eigenvalues --- 0.02275 0.02284 0.02313 0.02341 0.02465 Eigenvalues --- 0.02544 0.02746 0.02989 0.03752 0.03944 Eigenvalues --- 0.04970 0.05255 0.05533 0.05586 0.05634 Eigenvalues --- 0.05722 0.05887 0.06504 0.06712 0.06806 Eigenvalues --- 0.07848 0.08255 0.08430 0.09380 0.12227 Eigenvalues --- 0.13621 0.14535 0.15092 0.15853 0.15926 Eigenvalues --- 0.15992 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16076 0.16119 0.16137 0.16316 0.16839 Eigenvalues --- 0.17706 0.19276 0.20790 0.21851 0.22288 Eigenvalues --- 0.22738 0.22752 0.23004 0.23751 0.24080 Eigenvalues --- 0.24126 0.24591 0.24685 0.24935 0.25140 Eigenvalues --- 0.25200 0.25781 0.25944 0.26776 0.27449 Eigenvalues --- 0.28309 0.29570 0.29820 0.31215 0.32067 Eigenvalues --- 0.32469 0.33054 0.33907 0.34437 0.34551 Eigenvalues --- 0.34584 0.34679 0.34847 0.34889 0.35104 Eigenvalues --- 0.35486 0.35522 0.35547 0.35627 0.35666 Eigenvalues --- 0.35675 0.35803 0.36007 0.36046 0.36425 Eigenvalues --- 0.36982 0.40824 0.41760 0.42165 0.42727 Eigenvalues --- 0.43156 0.43512 0.44488 0.45873 0.46309 Eigenvalues --- 0.46542 0.46915 0.47493 0.47727 0.47885 Eigenvalues --- 0.47913 0.49456 0.50181 0.51367 0.52070 Eigenvalues --- 0.52518 0.53574 0.54783 0.55934 0.61482 Eigenvalues --- 0.63623 0.67755 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.24126462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75943 0.24057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94829 -0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 -0.00000 0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 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0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.144692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710277 2.595264 2 9 0 -3.549845 -0.978304 1.772305 3 9 0 -6.993167 -0.952023 -1.392085 4 8 0 -0.814877 0.230145 -1.271312 5 7 0 -2.110143 2.017348 0.699278 6 7 0 1.553260 -1.056703 0.251090 7 7 0 -1.842841 2.724464 -0.423124 8 7 0 -3.649992 3.570768 0.627772 9 7 0 8.624570 1.003919 -1.667065 10 6 0 -1.512286 -0.225080 -0.138746 11 6 0 -0.879965 -1.585500 0.283934 12 6 0 -1.358459 0.815109 0.998593 13 6 0 -2.998290 -0.432514 -0.467528 14 6 0 -0.816984 -2.562760 -0.894348 15 6 0 0.486868 -1.414873 0.895942 16 6 0 -3.943200 -0.794350 0.490831 17 6 0 -3.470584 -0.256743 -1.768119 18 6 0 2.655293 -0.987968 1.077175 19 6 0 -5.286947 -0.974792 0.214069 20 6 0 -4.810318 -0.427831 -2.099028 21 6 0 -3.193847 2.528125 1.301909 22 6 0 2.412476 -1.306090 2.384758 23 6 0 -5.696804 -0.783873 -1.096177 24 6 0 3.949645 -0.574726 0.501314 25 6 0 -2.793089 3.643558 -0.419504 26 6 0 5.148121 -0.723094 1.210047 27 6 0 3.984006 -0.018814 -0.783171 28 6 0 6.352239 -0.316807 0.657988 29 6 0 5.183047 0.388941 -1.346192 30 6 0 6.372941 0.242720 -0.624821 31 6 0 7.618221 0.663527 -1.201760 32 1 0 -1.533987 -2.002951 1.054636 33 1 0 -0.303058 1.077081 1.095263 34 1 0 -1.721774 0.427223 1.949187 35 1 0 -0.154805 -2.176392 -1.669806 36 1 0 -1.811679 -2.712784 -1.320761 37 1 0 -0.436223 -3.529530 -0.556760 38 1 0 -1.005258 1.178608 -1.369842 39 1 0 -2.756037 0.015050 -2.535237 40 1 0 -5.984592 -1.252159 0.993799 41 1 0 -5.164874 -0.288990 -3.112986 42 1 0 -3.601935 2.117654 2.214126 43 1 0 3.096828 -1.312725 3.220019 44 1 0 -2.862599 4.390583 -1.196828 45 1 0 5.149725 -1.170849 2.197693 46 1 0 3.056722 0.090634 -1.332934 47 1 0 7.276212 -0.436300 1.212123 48 1 0 5.202021 0.821158 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749420 4.676593 0.000000 4 O 4.603168 4.266616 6.291532 0.000000 5 N 5.071036 3.492572 6.085629 2.958891 0.000000 6 N 2.560267 5.325591 8.703585 3.095442 4.803247 7 N 5.961648 4.630796 6.401664 2.828031 1.353237 8 N 7.154693 4.691913 5.975975 4.775370 2.188461 9 N 9.349834 12.805267 15.742141 9.479373 11.039053 10 C 3.851519 2.893287 5.669159 1.405815 2.467428 11 C 2.835542 3.116440 6.370367 2.391567 3.829669 12 C 3.661386 2.935496 6.370874 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855182 14 C 3.922277 4.134014 6.402145 2.818231 5.018894 15 C 1.745966 4.153752 7.835829 3.016225 4.308513 16 C 5.231400 1.353049 3.587831 3.733785 3.362915 17 C 6.247530 3.614075 3.610181 2.745297 3.620820 18 C 2.535068 6.243961 9.959484 4.363631 5.646602 19 C 6.538405 2.333588 2.343382 4.863912 4.390946 20 C 7.394976 4.108410 2.353587 4.132989 4.593513 21 C 5.937409 3.555708 5.814109 4.190665 1.341071 22 C 1.716224 6.002650 10.141795 5.112990 5.860048 23 C 7.493175 3.588235 1.340296 4.989200 4.892303 24 C 3.982660 7.617128 11.111815 5.146911 6.593866 25 C 7.096592 5.170911 6.301264 4.036122 2.088695 26 C 4.708262 8.719856 12.419113 6.528641 7.775173 27 C 4.968187 8.013114 11.033584 4.830067 6.594109 28 C 6.082093 9.986519 13.516885 7.442373 8.778491 29 C 6.286816 9.373249 12.249917 6.000493 7.747663 30 C 6.761084 10.280992 13.441314 7.216844 8.767283 31 C 8.192488 11.673319 14.701662 8.444513 10.004391 32 H 2.777007 2.372474 6.074005 3.303616 4.076891 33 H 3.338401 3.901874 7.420358 2.565138 2.075202 34 H 3.336902 2.312713 6.391714 3.351554 2.059515 35 H 4.386462 4.980948 6.952654 2.527037 5.198401 36 H 4.789866 3.949266 5.472950 3.107554 5.152066 37 H 3.830246 4.650585 7.094704 3.845663 5.928533 38 H 5.213091 4.582607 6.355717 0.972386 2.491087 39 H 6.453393 4.491303 4.493917 2.326344 3.858557 40 H 6.945160 2.570809 2.607633 5.835573 5.078167 41 H 8.347633 5.191295 2.596876 4.752235 5.402216 42 H 5.814306 3.127759 5.824786 4.845478 2.128442 43 H 2.453391 6.810725 11.099982 6.152556 6.675033 44 H 8.044140 6.173574 6.755971 4.637667 3.129481 45 H 4.442691 8.712092 12.664289 7.040828 8.069420 46 H 4.894771 7.377796 10.104004 3.874602 5.876956 47 H 6.784172 10.854082 14.514236 8.489837 9.715301 48 H 7.107575 9.835955 12.359843 6.139618 8.008565 6 7 8 9 10 6 N 0.000000 7 N 5.126918 0.000000 8 N 6.973464 2.255307 0.000000 9 N 7.611104 10.680559 12.748328 0.000000 10 C 3.200178 2.981601 4.423324 10.324827 0.000000 11 C 2.490238 4.472454 5.863307 10.042294 1.558599 12 C 3.541263 2.429309 3.603094 10.334517 1.548934 13 C 4.650014 3.362075 4.201269 11.772557 1.536012 14 C 3.032868 5.406401 6.925529 10.122313 2.553258 15 C 1.296654 4.929664 6.483991 8.868019 2.546135 16 C 5.507938 4.198676 4.377097 12.877854 2.574836 17 C 5.473221 3.653239 4.519106 12.161095 2.547703 18 C 1.378992 6.022148 7.793629 6.865182 4.407854 19 C 6.840797 5.094348 4.849009 14.176891 3.864532 20 C 6.812757 4.642364 4.977006 13.517867 3.841982 21 C 6.040715 2.199887 1.322736 12.280594 3.533167 22 C 2.313651 6.499022 7.976481 7.768109 4.789615 23 C 7.379227 5.254946 5.111197 14.443817 4.328870 24 C 2.457148 6.729943 8.657690 5.389704 5.510410 25 C 6.436839 1.322013 1.355127 11.785034 4.084806 26 C 3.735495 7.964073 9.807298 4.831774 6.813830 27 C 2.838211 6.450376 8.552999 4.833434 5.537785 28 C 4.872701 8.807807 10.731206 3.509084 7.905312 29 C 4.220966 7.461221 9.593912 3.510731 6.830991 30 C 5.068041 8.584801 10.635040 2.595290 7.914032 31 C 6.469445 9.714187 11.780147 1.159790 9.235030 32 H 3.327487 4.962623 5.977126 10.938245 2.141369 33 H 2.951538 2.718511 4.199879 9.345499 2.163477 34 H 3.976357 3.304517 3.917402 10.975276 2.197464 35 H 2.803753 5.331236 7.108097 9.337655 2.827458 36 H 4.066464 5.510934 6.830754 11.083731 2.770463 37 H 3.274987 6.411621 7.883252 10.192296 3.500292 38 H 3.764313 1.996870 4.087482 9.635997 1.934688 39 H 5.242358 3.554697 4.842201 11.456431 2.710673 40 H 7.576875 5.913993 5.370751 15.019910 4.726423 41 H 7.552464 5.229930 5.584431 13.925196 4.710795 42 H 6.364439 3.227649 2.151829 12.876004 3.923142 43 H 3.355993 7.346544 8.722834 7.733457 5.805877 44 H 7.160252 2.101066 2.149709 11.985227 4.924147 45 H 4.091070 8.422477 10.118429 5.633872 7.122908 46 H 2.466965 5.636536 7.806133 5.652138 4.733033 47 H 5.836152 9.788851 11.652468 3.490276 8.894221 48 H 4.853314 7.545056 9.732801 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526138 2.528857 0.000000 14 C 1.532107 3.909785 3.078672 0.000000 15 C 1.507282 2.896306 3.869160 2.494556 0.000000 16 C 3.170510 3.086919 1.393641 3.849575 4.491622 17 C 3.561997 3.642065 1.394810 3.622539 4.909166 18 C 3.672101 4.400849 5.887074 4.292270 2.217468 19 C 4.449644 4.387737 2.448794 4.871427 5.830571 20 C 4.739871 4.801613 2.438290 4.685712 6.164761 21 C 4.828274 2.528849 3.454640 6.032424 5.409224 22 C 3.915571 4.543224 6.178596 4.770865 2.436467 23 C 5.074372 5.076026 2.792961 5.197867 6.527212 24 C 4.939033 5.509528 7.016600 5.349850 3.585025 25 C 5.612300 3.474088 4.081517 6.530609 6.170595 26 C 6.159485 6.689272 8.322422 6.587513 4.722764 27 C 5.220290 5.693158 7.001659 5.434476 4.122909 28 C 7.352161 7.800776 9.418735 7.671493 5.972014 29 C 6.581477 6.962107 8.269287 6.702020 5.507723 30 C 7.534777 7.920710 9.396842 7.722588 6.301285 31 C 8.915411 9.243663 10.698163 9.036377 7.718568 32 H 1.093615 2.824078 2.632003 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179846 2.621745 34 H 2.744588 1.089074 2.865162 4.224256 3.062800 35 H 2.166128 4.185477 3.545700 1.090457 2.752221 36 H 2.171153 4.246273 2.708446 1.092591 3.446978 37 H 2.164007 4.705904 4.020405 1.092515 2.726576 38 H 3.223502 2.422059 2.716995 3.776159 3.753180 39 H 3.745548 3.883461 2.129417 3.619054 4.932961 40 H 5.164518 5.067024 3.424223 5.655701 6.474245 41 H 5.619648 5.710772 3.422446 5.384844 7.020064 42 H 4.984788 2.864844 3.749535 6.270952 5.561894 43 H 4.950746 5.414055 7.177969 5.814510 3.496235 44 H 6.468157 4.457166 4.879811 7.254310 7.021534 45 H 6.339682 6.909293 8.604573 6.862925 4.847302 46 H 4.573969 5.045266 6.138875 4.715767 3.720026 47 H 8.288873 8.727495 10.410890 8.628955 6.866788 48 H 7.047601 7.361219 8.504336 7.054774 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627323 6.793877 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501174 4.154172 6.828313 4.223138 4.787173 22 C 6.651575 7.277218 1.367456 8.006419 8.546603 23 C 2.365128 2.384413 8.632650 1.386066 1.385038 24 C 7.895907 7.766031 1.475713 9.249713 9.138945 25 C 4.674024 4.182118 7.305885 5.286767 4.844195 26 C 9.120004 9.130665 2.510379 10.485512 10.497984 27 C 8.066297 7.523141 2.483068 9.373310 8.901624 28 C 10.307864 10.118175 3.780686 11.666219 11.498529 29 C 9.384201 8.687938 3.762729 10.673095 10.054911 30 C 10.427989 9.922277 4.269928 11.753257 11.299921 31 C 11.775259 11.141331 5.705403 13.085565 12.508586 32 H 2.753706 3.842864 4.310542 3.981001 4.812582 33 H 4.137418 4.473395 3.607852 5.461303 5.725700 34 H 2.924685 4.164675 4.682081 4.205561 5.163165 35 H 4.574968 3.832638 4.105473 5.597473 4.991543 36 H 3.391996 2.997371 5.355271 4.177775 3.849487 37 H 4.569195 4.624487 4.322818 5.536279 5.579591 38 H 3.998272 2.880398 4.907299 5.047650 4.194144 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400879 4.638242 7.077461 4.050026 5.151988 43 H 7.568301 8.314296 2.211832 8.912778 9.570698 44 H 5.558725 4.721616 8.034117 6.054365 5.274911 45 H 9.259396 9.532732 2.740656 10.625315 10.872734 46 H 7.287540 6.551014 2.670796 8.552495 7.921239 47 H 11.248274 11.153821 4.655689 12.614240 12.531880 48 H 9.708746 8.758039 4.630041 10.943867 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877836 0.000000 23 C 4.794261 8.840251 0.000000 24 C 7.829311 2.538728 9.780066 0.000000 25 C 2.089990 7.711083 5.337752 8.006640 0.000000 26 C 8.953619 3.033741 11.087595 1.400236 9.207926 27 C 7.896584 3.763318 9.716037 1.400044 7.711954 28 C 9.981785 4.413859 12.185019 2.421473 10.024096 29 C 9.042174 4.946634 10.945737 2.421408 8.664296 30 C 10.022913 5.209766 12.122492 2.794416 9.778750 31 C 11.253706 6.621350 13.393879 4.229915 10.857618 32 H 4.831867 4.222488 4.841611 5.693524 5.970050 33 H 3.241125 3.836200 6.112123 4.600731 3.883500 34 H 2.645706 4.504011 5.151880 5.938453 4.135604 35 H 6.340296 4.877278 5.742988 4.911782 6.511192 36 H 6.021288 5.792507 4.343424 6.409688 6.494499 37 H 6.910451 4.659538 5.958466 5.393165 7.551613 38 H 3.708014 5.652579 5.092821 5.579110 3.189900 39 H 4.607701 7.257085 3.370056 7.384758 4.200449 40 H 4.708900 8.511664 2.161045 9.969480 6.012584 41 H 5.595746 9.416789 2.143682 9.809142 5.324016 42 H 1.080353 6.922736 4.874981 8.198109 3.149384 43 H 7.616027 1.079835 9.810056 2.943347 8.514810 44 H 3.134032 8.550220 5.900664 8.599108 1.080329 45 H 9.170607 2.746965 11.342245 2.161771 9.649690 46 H 7.207869 4.023323 8.800286 2.145806 6.904919 47 H 10.882004 5.078143 13.181358 3.404477 10.986277 48 H 9.309639 5.884902 11.086394 3.404585 8.693494 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074217 7.523542 8.389465 33 H 5.741878 4.807122 6.813745 6.044137 6.944336 34 H 7.004642 6.341976 8.210387 7.650983 8.496114 35 H 6.206984 4.750897 7.156697 5.931132 7.039571 36 H 7.668290 6.413770 8.735314 7.651636 8.729681 37 H 6.494813 5.649320 7.607919 6.895928 7.784550 38 H 6.938038 5.164374 7.776962 6.238530 7.474541 39 H 8.777683 6.964127 9.657511 8.036335 9.329510 40 H 11.147376 10.200575 12.376796 11.527573 12.552419 41 H 11.190842 9.444736 12.118784 10.519536 11.815027 42 H 9.254270 8.431773 10.365025 9.635363 10.539124 43 H 2.931801 4.299631 4.260699 5.300779 5.285368 44 H 9.803794 8.154134 10.512522 8.987095 10.140373 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257966 3.317143 0.000000 34 H 9.860010 2.596389 1.778836 0.000000 35 H 8.288796 3.058564 4.272315 4.725602 0.000000 36 H 10.016818 2.494691 4.740905 4.534345 1.776170 37 H 9.103396 2.476313 4.895690 4.856780 1.774556 38 H 8.640483 4.034845 2.565177 3.477633 3.474087 39 H 10.479690 4.295687 4.508386 4.620568 3.509672 40 H 13.911393 4.513898 6.141294 4.680247 6.475756 41 H 12.960231 5.787061 6.573641 6.163887 5.544894 42 H 11.818403 4.753968 3.635552 2.542195 6.738432 43 H 6.625759 5.158464 4.667439 5.278386 5.935438 44 H 11.123784 6.907357 4.773282 5.187207 7.119061 45 H 4.584178 6.831616 6.000115 7.059255 6.641288 46 H 4.599204 5.581954 4.261143 5.806861 3.945478 47 H 2.674588 8.949794 7.729768 9.069327 8.158030 48 H 2.675619 8.054464 6.494141 8.154327 6.174977 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974375 4.811598 0.000000 39 H 3.131748 4.675463 2.403589 0.000000 40 H 4.990372 6.194760 6.024052 4.948079 0.000000 41 H 4.508965 6.276586 4.742869 2.495743 4.297129 42 H 6.247685 7.042033 4.524309 5.262407 4.303707 43 H 6.831712 5.626788 6.640834 8.315166 9.350504 44 H 7.181756 8.308140 3.714355 4.576897 6.810744 45 H 7.950989 6.659820 7.492067 9.290213 11.199508 46 H 5.617885 5.090059 4.205322 5.936280 9.431975 47 H 9.705032 8.495803 8.823674 10.718790 13.287672 48 H 7.919597 7.341592 6.292829 8.001159 11.855572 41 42 43 44 45 41 H 0.000000 42 H 6.050854 0.000000 43 H 10.459957 7.592941 0.000000 44 H 5.556126 4.165024 9.356871 0.000000 45 H 11.634945 9.349122 2.297752 10.327131 0.000000 46 H 8.420650 7.812052 4.764494 7.317544 4.293871 47 H 13.172278 11.218769 4.718794 11.484657 2.456187 48 H 10.454766 9.996626 6.316758 8.893044 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833319 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617323635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195882861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000424 -0.000002754 -0.000001653 2 9 0.000000245 -0.000001820 -0.000000299 3 9 -0.000000148 0.000001453 0.000000104 4 8 -0.000000152 0.000001337 0.000000528 5 7 0.000000125 -0.000000613 0.000002292 6 7 0.000000170 -0.000000174 -0.000001200 7 7 -0.000000402 0.000000400 0.000002974 8 7 0.000000232 -0.000000534 0.000004377 9 7 -0.000000218 0.000001640 -0.000000083 10 6 -0.000000026 0.000000114 -0.000000136 11 6 -0.000000099 -0.000000237 -0.000001504 12 6 0.000000182 -0.000001105 0.000001135 13 6 -0.000000062 0.000000511 0.000000167 14 6 -0.000000123 0.000000901 -0.000002396 15 6 0.000000134 -0.000001001 -0.000001453 16 6 0.000000005 -0.000000429 -0.000000349 17 6 -0.000000191 0.000001770 0.000000361 18 6 0.000000168 -0.000001119 -0.000001202 19 6 0.000000030 -0.000000170 -0.000000161 20 6 -0.000000287 0.000002117 0.000000321 21 6 0.000000124 -0.000001387 0.000003362 22 6 0.000000331 -0.000002499 -0.000001700 23 6 -0.000000219 0.000001120 0.000000118 24 6 0.000000042 -0.000000591 -0.000001029 25 6 0.000000253 0.000000335 0.000004043 26 6 0.000000061 -0.000001250 -0.000001434 27 6 -0.000000117 0.000000645 -0.000000358 28 6 0.000000070 -0.000000665 -0.000001147 29 6 -0.000000125 0.000001281 -0.000000240 30 6 -0.000000053 0.000000576 -0.000000518 31 6 -0.000000165 0.000001136 -0.000000271 32 1 0.000000129 -0.000001126 -0.000001689 33 1 0.000000210 -0.000001141 0.000001247 34 1 0.000000258 -0.000002030 0.000000817 35 1 -0.000000244 0.000001695 -0.000002095 36 1 -0.000000187 0.000001333 -0.000002423 37 1 -0.000000082 0.000000534 -0.000003446 38 1 -0.000000213 0.000001309 0.000001448 39 1 -0.000000341 0.000002545 0.000000477 40 1 0.000000129 -0.000000967 -0.000000361 41 1 -0.000000422 0.000003166 0.000000517 42 1 0.000000363 -0.000002250 0.000002808 43 1 0.000000386 -0.000003340 -0.000001708 44 1 -0.000000157 0.000001233 0.000004978 45 1 0.000000308 -0.000002275 -0.000001791 46 1 -0.000000196 0.000001285 -0.000000269 47 1 0.000000158 -0.000001274 -0.000001355 48 1 -0.000000310 0.000002318 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000108 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 29 57 65 81 DE= -2.59D-11 DEPred=-1.14D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00241 0.00280 0.00337 0.00427 0.00474 Eigenvalues --- 0.00675 0.00969 0.01139 0.01497 0.01645 Eigenvalues --- 0.01708 0.01867 0.02048 0.02059 0.02099 Eigenvalues --- 0.02118 0.02151 0.02186 0.02197 0.02204 Eigenvalues --- 0.02211 0.02216 0.02221 0.02241 0.02263 Eigenvalues --- 0.02276 0.02284 0.02315 0.02331 0.02455 Eigenvalues --- 0.02535 0.02739 0.03133 0.03772 0.03940 Eigenvalues --- 0.04973 0.05238 0.05499 0.05581 0.05628 Eigenvalues --- 0.05729 0.05846 0.06454 0.06731 0.06779 Eigenvalues --- 0.07848 0.08250 0.08417 0.09351 0.12277 Eigenvalues --- 0.13483 0.14358 0.15095 0.15811 0.15919 Eigenvalues --- 0.15992 0.16003 0.16004 0.16008 0.16022 Eigenvalues --- 0.16077 0.16104 0.16135 0.16292 0.16744 Eigenvalues --- 0.17688 0.19231 0.20669 0.21708 0.22058 Eigenvalues --- 0.22640 0.22726 0.22890 0.23715 0.24089 Eigenvalues --- 0.24111 0.24541 0.24653 0.24939 0.25159 Eigenvalues --- 0.25286 0.25791 0.25940 0.26899 0.27378 Eigenvalues --- 0.27990 0.29319 0.29753 0.30541 0.32078 Eigenvalues --- 0.32414 0.32505 0.33981 0.34299 0.34533 Eigenvalues --- 0.34559 0.34665 0.34774 0.34880 0.35102 Eigenvalues --- 0.35481 0.35529 0.35539 0.35624 0.35642 Eigenvalues --- 0.35675 0.35780 0.35991 0.36045 0.36240 Eigenvalues --- 0.36890 0.40636 0.41539 0.42194 0.42587 Eigenvalues --- 0.43025 0.43646 0.44172 0.45791 0.46138 Eigenvalues --- 0.46478 0.46727 0.47538 0.47692 0.47867 Eigenvalues --- 0.47909 0.49115 0.50019 0.51394 0.52237 Eigenvalues --- 0.53275 0.53879 0.54743 0.55828 0.61425 Eigenvalues --- 0.63389 0.66703 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.36895713D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41447495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.769668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710337 2.595244 2 9 0 -3.549841 -0.978271 1.772313 3 9 0 -6.993180 -0.951998 -1.392059 4 8 0 -0.814883 0.230122 -1.271338 5 7 0 -2.110115 2.017343 0.699267 6 7 0 1.553252 -1.056712 0.251085 7 7 0 -1.842837 2.724448 -0.423148 8 7 0 -3.649935 3.570794 0.627806 9 7 0 8.624550 1.003981 -1.667035 10 6 0 -1.512284 -0.225093 -0.138763 11 6 0 -0.879971 -1.585516 0.283916 12 6 0 -1.358435 0.815098 0.998572 13 6 0 -2.998293 -0.432515 -0.467532 14 6 0 -0.816991 -2.562775 -0.894367 15 6 0 0.486861 -1.414899 0.895928 16 6 0 -3.943202 -0.794328 0.490839 17 6 0 -3.470592 -0.256760 -1.768123 18 6 0 2.655285 -0.987987 1.077171 19 6 0 -5.286951 -0.974760 0.214087 20 6 0 -4.810330 -0.427839 -2.099021 21 6 0 -3.193787 2.528146 1.301932 22 6 0 2.412467 -1.306138 2.384747 23 6 0 -5.696814 -0.783856 -1.096160 24 6 0 3.949634 -0.574728 0.501318 25 6 0 -2.793068 3.643560 -0.419501 26 6 0 5.148105 -0.723051 1.210070 27 6 0 3.983999 -0.018842 -0.783179 28 6 0 6.352221 -0.316748 0.658018 29 6 0 5.183038 0.388928 -1.346194 30 6 0 6.372926 0.242750 -0.624804 31 6 0 7.618203 0.663574 -1.201736 32 1 0 -1.533997 -2.002966 1.054616 33 1 0 -0.303031 1.077061 1.095228 34 1 0 -1.721741 0.427216 1.949171 35 1 0 -0.154802 -2.176413 -1.669819 36 1 0 -1.811684 -2.712787 -1.320789 37 1 0 -0.436244 -3.529550 -0.556778 38 1 0 -1.005270 1.178583 -1.369876 39 1 0 -2.756046 0.015014 -2.535247 40 1 0 -5.984596 -1.252109 0.993824 41 1 0 -5.164890 -0.289010 -3.112980 42 1 0 -3.601851 2.117689 2.214167 43 1 0 3.096818 -1.312789 3.220010 44 1 0 -2.862590 4.390582 -1.196827 45 1 0 5.149707 -1.170781 2.197727 46 1 0 3.056720 0.090573 -1.332956 47 1 0 7.276189 -0.436208 1.212168 48 1 0 5.202015 0.821124 -2.340220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749412 4.676592 0.000000 4 O 4.603188 4.266617 6.291529 0.000000 5 N 5.071053 3.492555 6.085634 2.958896 0.000000 6 N 2.560267 5.325584 8.703584 3.095444 4.803222 7 N 5.961679 4.630771 6.401646 2.828034 1.353237 8 N 7.154702 4.691898 5.976018 4.775391 2.188461 9 N 9.349836 12.805243 15.742139 9.479363 11.038991 10 C 3.851529 2.893290 5.669158 1.405815 2.467430 11 C 2.835541 3.116453 6.370365 2.391566 3.829669 12 C 3.661403 2.935491 6.370878 2.406270 1.449137 13 C 5.012192 2.370434 4.133247 2.419188 2.855185 14 C 3.922267 4.134042 6.402157 2.818224 5.018896 15 C 1.745966 4.153752 7.835826 3.016235 4.308508 16 C 5.231398 1.353049 3.587831 3.733784 3.362907 17 C 6.247529 3.614076 3.610180 2.745295 3.620836 18 C 2.535069 6.243949 9.959481 4.363639 5.646579 19 C 6.538399 2.333588 2.343382 4.863910 4.390941 20 C 7.394972 4.108410 2.353587 4.132986 4.593527 21 C 5.937412 3.555699 5.814153 4.190682 1.341071 22 C 1.716224 6.002640 10.141788 5.113007 5.860044 23 C 7.493169 3.588235 1.340296 4.989197 4.892308 24 C 3.982661 7.617113 11.111813 5.146913 6.593828 25 C 7.096616 5.170888 6.301266 4.036137 2.088695 26 C 4.708262 8.719835 12.419110 6.528640 7.775116 27 C 4.968189 8.013102 11.033584 4.830067 6.594083 28 C 6.082093 9.986496 13.516881 7.442369 8.778429 29 C 6.286819 9.373233 12.249917 6.000490 7.747627 30 C 6.761085 10.280971 13.441312 7.216838 8.767230 31 C 8.192489 11.673296 14.701660 8.444505 10.004333 32 H 2.777005 2.372491 6.073996 3.303614 4.076894 33 H 3.338430 3.901873 7.420361 2.565138 2.075203 34 H 3.336906 2.312709 6.391722 3.351554 2.059514 35 H 4.386449 4.980975 6.952680 2.527035 5.198404 36 H 4.789859 3.949305 5.472966 3.107535 5.152069 37 H 3.830229 4.650610 7.094708 3.845659 5.928534 38 H 5.213122 4.582599 6.355701 0.972386 2.491095 39 H 6.453393 4.491303 4.493918 2.326339 3.858579 40 H 6.945154 2.570809 2.607632 5.835572 5.078157 41 H 8.347629 5.191295 2.596876 4.752232 5.402235 42 H 5.814296 3.127765 5.824856 4.845497 2.128443 43 H 2.453390 6.810713 11.099973 6.152575 6.675034 44 H 8.044168 6.173547 6.755963 4.637681 3.129481 45 H 4.442691 8.712071 12.664285 7.040829 8.069357 46 H 4.894774 7.377789 10.104006 3.874607 5.876951 47 H 6.784171 10.854056 14.514232 8.489831 9.715229 48 H 7.107577 9.835941 12.359844 6.139613 8.008537 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973441 2.255307 0.000000 9 N 7.611103 10.680518 12.748247 0.000000 10 C 3.200170 2.981599 4.423339 10.324808 0.000000 11 C 2.490239 4.472454 5.863317 10.042292 1.558598 12 C 3.541233 2.429311 3.603095 10.334464 1.548934 13 C 4.650010 3.362063 4.201296 11.772545 1.536012 14 C 3.032876 5.406398 6.925551 10.122325 2.553259 15 C 1.296654 4.929670 6.483988 8.868018 2.546136 16 C 5.507934 4.198654 4.377106 12.877838 2.574837 17 C 5.473220 3.653237 4.519160 12.161092 2.547702 18 C 1.378991 6.022145 7.793600 6.865183 4.407849 19 C 6.840794 5.094323 4.849025 14.176879 3.864532 20 C 6.812757 4.642357 4.977064 13.517867 3.841982 21 C 6.040684 2.199887 1.322737 12.280510 3.533182 22 C 2.313651 6.499040 7.976467 7.768112 4.789618 23 C 7.379226 5.254928 5.111237 14.443812 4.328870 24 C 2.457147 6.729928 8.657644 5.389704 5.510400 25 C 6.436827 1.322013 1.355127 11.784978 4.084812 26 C 3.735498 7.964039 9.807224 4.831774 6.813817 27 C 2.838205 6.450371 8.552971 4.833433 5.537775 28 C 4.872704 8.807768 10.731124 3.509085 7.905296 29 C 4.220962 7.461206 9.593871 3.510731 6.830978 30 C 5.068041 8.584769 10.634973 2.595290 7.914016 31 C 6.469444 9.714149 11.780072 1.159791 9.235012 32 H 3.327487 4.962622 5.977136 10.938245 2.141368 33 H 2.951500 2.718521 4.199875 9.345434 2.163477 34 H 3.976320 3.304518 3.917399 10.975215 2.197463 35 H 2.803757 5.331237 7.108124 9.337662 2.827462 36 H 4.066469 5.510922 6.830782 11.083738 2.770461 37 H 3.275006 6.411619 7.883269 10.192329 3.500291 38 H 3.764318 1.996875 4.087501 9.635986 1.934686 39 H 5.242356 3.554708 4.842264 11.456431 2.710670 40 H 7.576872 5.913965 5.370754 15.019895 4.726424 41 H 7.552465 5.229929 5.584502 13.925202 4.710794 42 H 6.364401 3.227649 2.151828 12.875906 3.923161 43 H 3.355993 7.346569 8.722819 7.733463 5.805882 44 H 7.160246 2.101065 2.149709 11.985181 4.924152 45 H 4.091078 8.422439 10.118344 5.633871 7.122895 46 H 2.466954 5.636551 7.806135 5.652137 4.733027 47 H 5.836156 9.788802 11.652370 3.490276 8.894203 48 H 4.853308 7.545048 9.732773 3.492902 7.143024 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078680 0.000000 15 C 1.507282 2.896298 3.869160 2.494556 0.000000 16 C 3.170517 3.086918 1.393641 3.849597 4.491621 17 C 3.561990 3.642071 1.394810 3.622535 4.909164 18 C 3.672101 4.400823 5.887070 4.292274 2.217468 19 C 4.449648 4.387738 2.448793 4.871448 5.830569 20 C 4.739866 4.801620 2.438290 4.685713 6.164758 21 C 4.828283 2.528849 3.454669 6.032443 5.409215 22 C 3.915571 4.543218 6.178595 4.770862 2.436467 23 C 5.074371 5.076030 2.792961 5.197879 6.527210 24 C 4.939033 5.509490 7.016593 5.349859 3.585025 25 C 5.612305 3.474090 4.081521 6.530618 6.170599 26 C 6.159489 6.689223 8.322413 6.587534 4.722768 27 C 5.220284 5.693128 7.001654 5.434470 4.122906 28 C 7.352165 7.800723 9.418724 7.671514 5.972017 29 C 6.581472 6.962070 8.269280 6.702018 5.507720 30 C 7.534776 7.920661 9.396832 7.722599 6.301284 31 C 8.915410 9.243612 10.698152 9.036388 7.718568 32 H 1.093615 2.824083 2.631997 2.150819 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621739 34 H 2.744584 1.089074 2.865165 4.224255 3.062782 35 H 2.166128 4.185473 3.545718 1.090457 2.752216 36 H 2.171153 4.246274 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726578 38 H 3.223503 2.422064 2.716984 3.776151 3.753195 39 H 3.745535 3.883469 2.129416 3.619035 4.932957 40 H 5.164525 5.067023 3.424223 5.655727 6.474244 41 H 5.619640 5.710780 3.422446 5.384838 7.020061 42 H 4.984800 2.864843 3.749578 6.270979 5.561879 43 H 4.950746 5.414053 7.177968 5.814505 3.496235 44 H 6.468162 4.457168 4.879811 7.254318 7.021542 45 H 6.339692 6.909241 8.604565 6.862957 4.847309 46 H 4.573958 5.045251 6.138873 4.715746 3.720020 47 H 8.288879 8.727435 10.410878 8.628982 6.866791 48 H 7.047592 7.361187 8.504329 7.054764 6.140450 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383766 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501190 4.154221 6.828275 4.223161 4.787227 22 C 6.651568 7.277219 1.367456 8.006411 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766030 1.475714 9.249705 9.138945 25 C 4.674011 4.182142 7.305874 5.286754 4.844215 26 C 9.119991 9.130663 2.510380 10.485501 10.497984 27 C 8.066289 7.523141 2.483068 9.373304 8.901626 28 C 10.307849 10.118172 3.780686 11.666206 11.498528 29 C 9.384191 8.687937 3.762729 10.673087 10.054913 30 C 10.427976 9.922275 4.269928 11.753246 11.299921 31 C 11.775244 11.141328 5.705404 13.085553 12.508587 32 H 2.753709 3.842849 4.310542 3.980999 4.812568 33 H 4.137418 4.473399 3.607822 5.461303 5.725705 34 H 2.924686 4.164682 4.682045 4.205564 5.163173 35 H 4.574995 3.832649 4.105472 5.597502 4.991560 36 H 3.392027 2.997358 5.355274 4.177806 3.849482 37 H 4.569211 4.624477 4.322832 5.536293 5.579584 38 H 3.998260 2.880386 4.907313 5.047635 4.194130 39 H 3.349862 1.083013 6.583166 3.865743 2.146275 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838669 2.163406 8.899498 3.399194 1.083097 42 H 3.400915 4.638304 7.077410 4.050077 5.152061 43 H 7.568293 8.314297 2.211833 8.912767 9.570696 44 H 5.558708 4.721634 8.034116 6.054345 5.274924 45 H 9.259383 9.532731 2.740657 10.625304 10.872734 46 H 7.287536 6.551016 2.670797 8.552492 7.921243 47 H 11.248257 11.153817 4.655689 12.614226 12.531879 48 H 9.708737 8.758038 4.630041 10.943860 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794303 8.840245 0.000000 24 C 7.829257 2.538730 9.780063 0.000000 25 C 2.089990 7.711090 5.337754 8.006615 0.000000 26 C 8.953540 3.033739 11.087590 1.400236 9.207878 27 C 7.896547 3.763323 9.716035 1.400044 7.711945 28 C 9.981699 4.413858 12.185014 2.421473 10.024041 29 C 9.042125 4.946638 10.945735 2.421408 8.664275 30 C 10.022841 5.209768 12.122488 2.794416 9.778706 31 C 11.253627 6.621353 13.393874 4.229915 10.857568 32 H 4.831877 4.222487 4.841602 5.693524 5.970053 33 H 3.241117 3.836200 6.112126 4.600685 3.883504 34 H 2.645702 4.503990 5.151887 5.938407 4.135603 35 H 6.340316 4.877269 5.743013 4.911785 6.511208 36 H 6.021316 5.792505 4.343439 6.409693 6.494504 37 H 6.910465 4.659537 5.958470 5.393187 7.551620 38 H 3.708030 5.652606 5.092805 5.579116 3.189913 39 H 4.607754 7.257087 3.370056 7.384759 4.200488 40 H 4.708914 8.511654 2.161045 9.969470 6.012563 41 H 5.595808 9.416788 2.143682 9.809146 5.324047 42 H 1.080353 6.922695 4.875049 8.198042 3.149384 43 H 7.616004 1.079835 9.810049 2.943350 8.514822 44 H 3.134032 8.550235 5.900657 8.599093 1.080329 45 H 9.170518 2.746958 11.342240 2.161772 9.649634 46 H 7.207859 4.023330 8.800287 2.145806 6.904935 47 H 10.881904 5.078141 13.181352 3.404477 10.986209 48 H 9.309602 5.884907 11.086393 3.404585 8.693483 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805354 6.145122 8.074222 7.523537 8.389465 33 H 5.741818 4.807083 6.813680 6.044090 6.944277 34 H 7.004583 6.341939 8.210324 7.650940 8.496059 35 H 6.207000 4.750886 7.156712 5.931125 7.039576 36 H 7.668309 6.413760 8.735332 7.651629 8.729687 37 H 6.494855 5.649325 7.607961 6.895939 7.784579 38 H 6.938037 5.164383 7.776955 6.238531 7.474536 39 H 8.777684 6.964129 9.657512 8.036337 9.329511 40 H 11.147362 10.200567 12.376781 11.527564 12.552406 41 H 11.190845 9.444742 12.118789 10.519542 11.815032 42 H 9.254174 8.431724 10.364923 9.635303 10.539038 43 H 2.931796 4.299641 4.260698 5.300789 5.285373 44 H 9.803756 8.154135 10.512476 8.987084 10.140339 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083546 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257904 3.317151 0.000000 34 H 9.859952 2.596394 1.778835 0.000000 35 H 8.288802 3.058564 4.272301 4.725598 0.000000 36 H 10.016824 2.494695 4.740899 4.534352 1.776170 37 H 9.103427 2.476310 4.895685 4.856777 1.774557 38 H 8.640474 4.034844 2.565187 3.477637 3.474084 39 H 10.479691 4.295668 4.508390 4.620574 3.509670 40 H 13.911379 4.513901 6.141294 4.680251 6.475788 41 H 12.960237 5.787044 6.573647 6.163897 5.544906 42 H 11.818310 4.753985 3.635539 2.542191 6.738457 43 H 6.625765 5.158462 4.667446 5.278368 5.935428 44 H 11.123743 6.907359 4.773288 5.187206 7.119077 45 H 4.584177 6.831628 6.000054 7.059191 6.641312 46 H 4.599204 5.581944 4.261122 5.806839 3.945450 47 H 2.674589 8.949801 7.729698 9.069257 8.158050 48 H 2.675619 8.054456 6.494100 8.154290 6.174961 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974352 4.811594 0.000000 39 H 3.131713 4.675442 2.403581 0.000000 40 H 4.990411 6.194781 6.024038 4.948079 0.000000 41 H 4.508950 6.276572 4.742856 2.495744 4.297129 42 H 6.247728 7.042053 4.524325 5.262468 4.303748 43 H 6.831709 5.626782 6.640867 8.315170 9.350490 44 H 7.181756 8.308147 3.714367 4.576933 6.810714 45 H 7.951019 6.659875 7.492065 9.290214 11.199495 46 H 5.617859 5.090044 4.205341 5.936284 9.431972 47 H 9.705057 8.495855 8.823665 10.718790 13.287655 48 H 7.919580 7.341593 6.292831 8.001161 11.855564 41 42 43 44 45 41 H 0.000000 42 H 6.050933 0.000000 43 H 10.459957 7.592896 0.000000 44 H 5.556150 4.165024 9.356892 0.000000 45 H 11.634949 9.349014 2.297734 10.327084 0.000000 46 H 8.420656 7.812032 4.764507 7.317571 4.293871 47 H 13.172282 11.218652 4.718788 11.484599 2.456186 48 H 10.454773 9.996578 6.316771 8.893044 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618081077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196640888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002533 -0.000001565 2 9 0.000000441 -0.000001765 -0.000000263 3 9 -0.000000250 0.000001510 0.000000064 4 8 -0.000000191 0.000001732 0.000000598 5 7 -0.000000047 -0.000000454 0.000002428 6 7 -0.000000316 -0.000000294 -0.000001167 7 7 -0.000000088 0.000000119 0.000002918 8 7 0.000000021 -0.000001112 0.000004109 9 7 -0.000000223 0.000001555 -0.000000106 10 6 -0.000000138 0.000000236 -0.000000055 11 6 0.000000258 -0.000000583 -0.000001493 12 6 0.000000080 -0.000001143 0.000001018 13 6 -0.000000067 0.000000378 0.000000673 14 6 -0.000000236 0.000001111 -0.000002171 15 6 0.000000155 -0.000001027 -0.000001760 16 6 0.000000330 -0.000000429 -0.000000653 17 6 -0.000000338 0.000001862 0.000000141 18 6 0.000000578 -0.000001119 -0.000001126 19 6 -0.000000333 -0.000000211 -0.000000397 20 6 -0.000000205 0.000002176 0.000000269 21 6 0.000000097 -0.000001146 0.000003369 22 6 0.000000190 -0.000002460 -0.000001732 23 6 -0.000000122 0.000000943 0.000000369 24 6 -0.000000010 -0.000000583 -0.000001137 25 6 0.000000467 0.000000674 0.000004228 26 6 -0.000000098 -0.000001369 -0.000001445 27 6 -0.000000129 0.000000698 -0.000000036 28 6 0.000000307 -0.000000543 -0.000001564 29 6 -0.000000078 0.000001405 -0.000000271 30 6 -0.000000147 0.000000363 -0.000000284 31 6 -0.000000080 0.000001291 -0.000000259 32 1 0.000000013 -0.000001147 -0.000001678 33 1 0.000000174 -0.000001117 0.000001140 34 1 0.000000296 -0.000001994 0.000000830 35 1 -0.000000271 0.000001646 -0.000002087 36 1 -0.000000245 0.000001302 -0.000002454 37 1 -0.000000044 0.000000511 -0.000003484 38 1 0.000000012 0.000001342 0.000001412 39 1 -0.000000479 0.000002577 0.000000463 40 1 0.000000189 -0.000000981 -0.000000356 41 1 -0.000000400 0.000003190 0.000000566 42 1 0.000000321 -0.000002411 0.000002783 43 1 0.000000470 -0.000003345 -0.000001666 44 1 -0.000000184 0.000001198 0.000004988 45 1 0.000000291 -0.000002350 -0.000001791 46 1 -0.000000251 0.000001313 -0.000000268 47 1 0.000000140 -0.000001304 -0.000001387 48 1 -0.000000278 0.000002289 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000711 RMS 0.000000127 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 57 65 82 DE= 2.09D-11 DEPred=-5.77D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00173 0.00273 0.00370 0.00382 0.00481 Eigenvalues --- 0.00610 0.00946 0.01147 0.01503 0.01672 Eigenvalues --- 0.01720 0.01863 0.02038 0.02059 0.02100 Eigenvalues --- 0.02113 0.02151 0.02186 0.02198 0.02203 Eigenvalues --- 0.02211 0.02213 0.02223 0.02242 0.02262 Eigenvalues --- 0.02276 0.02283 0.02314 0.02376 0.02461 Eigenvalues --- 0.02532 0.02737 0.03004 0.03743 0.03932 Eigenvalues --- 0.04936 0.05081 0.05514 0.05589 0.05638 Eigenvalues --- 0.05733 0.05861 0.06445 0.06656 0.06902 Eigenvalues --- 0.07871 0.08273 0.08420 0.09358 0.12056 Eigenvalues --- 0.13475 0.13876 0.15088 0.15797 0.15929 Eigenvalues --- 0.15991 0.16000 0.16003 0.16005 0.16020 Eigenvalues --- 0.16043 0.16079 0.16132 0.16314 0.16840 Eigenvalues --- 0.17673 0.19113 0.20732 0.21591 0.22095 Eigenvalues --- 0.22600 0.22732 0.22867 0.23703 0.24091 Eigenvalues --- 0.24136 0.24532 0.24655 0.24941 0.25138 Eigenvalues --- 0.25258 0.25789 0.25931 0.26849 0.27348 Eigenvalues --- 0.28038 0.29528 0.29642 0.31469 0.32039 Eigenvalues --- 0.32488 0.33398 0.33935 0.34290 0.34529 Eigenvalues --- 0.34555 0.34656 0.34747 0.34873 0.35107 Eigenvalues --- 0.35477 0.35513 0.35554 0.35629 0.35668 Eigenvalues --- 0.35708 0.35800 0.35998 0.36049 0.36608 Eigenvalues --- 0.36976 0.40215 0.41678 0.42053 0.42626 Eigenvalues --- 0.43311 0.43729 0.44515 0.45844 0.46346 Eigenvalues --- 0.46559 0.46872 0.47557 0.47707 0.47880 Eigenvalues --- 0.47914 0.49375 0.49933 0.51386 0.52322 Eigenvalues --- 0.52484 0.53615 0.54850 0.55977 0.61161 Eigenvalues --- 0.63636 0.66990 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.51287135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61741 0.38259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 -0.00000 0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 -0.00000 0.00000 -0.00000 2.09251 A83 2.09428 0.00000 -0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12241 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83764 -0.00000 0.00001 -0.00001 0.00000 -2.83763 D6 -0.75215 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-0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.203637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757854 -1.710331 2.595247 2 9 0 -3.549838 -0.978260 1.772316 3 9 0 -6.993180 -0.952003 -1.392053 4 8 0 -0.814881 0.230121 -1.271338 5 7 0 -2.110113 2.017344 0.699260 6 7 0 1.553252 -1.056714 0.251085 7 7 0 -1.842837 2.724444 -0.423158 8 7 0 -3.649934 3.570792 0.627794 9 7 0 8.624550 1.003987 -1.667030 10 6 0 -1.512283 -0.225092 -0.138764 11 6 0 -0.879972 -1.585516 0.283917 12 6 0 -1.358433 0.815100 0.998569 13 6 0 -2.998292 -0.432515 -0.467531 14 6 0 -0.816994 -2.562778 -0.894363 15 6 0 0.486861 -1.414899 0.895929 16 6 0 -3.943200 -0.794324 0.490841 17 6 0 -3.470592 -0.256765 -1.768123 18 6 0 2.655285 -0.987988 1.077172 19 6 0 -5.286950 -0.974758 0.214091 20 6 0 -4.810330 -0.427848 -2.099019 21 6 0 -3.193785 2.528148 1.301925 22 6 0 2.412466 -1.306135 2.384748 23 6 0 -5.696813 -0.783860 -1.096157 24 6 0 3.949634 -0.574729 0.501319 25 6 0 -2.793066 3.643556 -0.419513 26 6 0 5.148108 -0.723079 1.210059 27 6 0 3.983995 -0.018815 -0.783166 28 6 0 6.352224 -0.316774 0.658008 29 6 0 5.183034 0.388958 -1.346179 30 6 0 6.372925 0.242753 -0.624800 31 6 0 7.618203 0.663580 -1.201731 32 1 0 -1.533999 -2.002963 1.054619 33 1 0 -0.303028 1.077064 1.095221 34 1 0 -1.721736 0.427222 1.949170 35 1 0 -0.154812 -2.176414 -1.669820 36 1 0 -1.811690 -2.712796 -1.320778 37 1 0 -0.436240 -3.529550 -0.556774 38 1 0 -1.005266 1.178582 -1.369878 39 1 0 -2.756048 0.015005 -2.535250 40 1 0 -5.984593 -1.252103 0.993831 41 1 0 -5.164891 -0.289024 -3.112978 42 1 0 -3.601849 2.117692 2.214160 43 1 0 3.096817 -1.312781 3.220011 44 1 0 -2.862591 4.390575 -1.196842 45 1 0 5.149713 -1.170833 2.197705 46 1 0 3.056713 0.090621 -1.332934 47 1 0 7.276195 -0.436254 1.212149 48 1 0 5.202008 0.821176 -2.340196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749408 4.676593 0.000000 4 O 4.603187 4.266615 6.291531 0.000000 5 N 5.071051 3.492549 6.085635 2.958893 0.000000 6 N 2.560267 5.325582 8.703583 3.095444 4.803222 7 N 5.961677 4.630764 6.401644 2.828029 1.353237 8 N 7.154700 4.691890 5.976015 4.775386 2.188460 9 N 9.349835 12.805238 15.742140 9.479361 11.038986 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116452 6.370363 2.391568 3.829668 12 C 3.661400 2.935487 6.370879 2.406268 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134042 6.402152 2.818226 5.018895 15 C 1.745966 4.153751 7.835824 3.016234 4.308508 16 C 5.231396 1.353050 3.587831 3.733784 3.362904 17 C 6.247528 3.614075 3.610181 2.745297 3.620836 18 C 2.535069 6.243947 9.959479 4.363638 5.646579 19 C 6.538396 2.333588 2.343382 4.863911 4.390940 20 C 7.394969 4.108410 2.353587 4.132988 4.593528 21 C 5.937410 3.555691 5.814152 4.190680 1.341071 22 C 1.716224 6.002637 10.141786 5.113005 5.860043 23 C 7.493166 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617109 11.111812 5.146912 6.593827 25 C 7.096613 5.170881 6.301266 4.036133 2.088695 26 C 4.708263 8.719835 12.419109 6.528641 7.775128 27 C 4.968187 8.013093 11.033583 4.830062 6.594065 28 C 6.082094 9.986495 13.516881 7.442369 8.778437 29 C 6.286817 9.373225 12.249917 6.000484 7.747610 30 C 6.761084 10.280966 13.441312 7.216836 8.767226 31 C 8.192489 11.673291 14.701661 8.444503 10.004328 32 H 2.777005 2.372491 6.073992 3.303615 4.076893 33 H 3.338431 3.901870 7.420362 2.565133 2.075203 34 H 3.336902 2.312707 6.391725 3.351553 2.059514 35 H 4.386455 4.980971 6.952669 2.527032 5.198399 36 H 4.789858 3.949304 5.472962 3.107545 5.152071 37 H 3.830229 4.650617 7.094709 3.845660 5.928533 38 H 5.213120 4.582597 6.355706 0.972386 2.491092 39 H 6.453393 4.491303 4.493917 2.326344 3.858581 40 H 6.945150 2.570809 2.607633 5.835572 5.078154 41 H 8.347626 5.191295 2.596876 4.752235 5.402237 42 H 5.814292 3.127755 5.824855 4.845494 2.128442 43 H 2.453390 6.810709 11.099970 6.152573 6.675031 44 H 8.044166 6.173540 6.755961 4.637677 3.129481 45 H 4.442693 8.712073 12.664284 7.040832 8.069379 46 H 4.894771 7.377778 10.104004 3.874596 5.876918 47 H 6.784172 10.854056 14.514231 8.489833 9.715244 48 H 7.107575 9.835931 12.359844 6.139605 8.008510 6 7 8 9 10 6 N 0.000000 7 N 5.126907 0.000000 8 N 6.973440 2.255306 0.000000 9 N 7.611104 10.680514 12.748241 0.000000 10 C 3.200169 2.981595 4.423336 10.324806 0.000000 11 C 2.490239 4.472451 5.863315 10.042293 1.558599 12 C 3.541233 2.429310 3.603095 10.334458 1.548933 13 C 4.650009 3.362058 4.201291 11.772543 1.536012 14 C 3.032878 5.406394 6.925546 10.122331 2.553259 15 C 1.296654 4.929670 6.483987 8.868018 2.546135 16 C 5.507932 4.198648 4.377100 12.877836 2.574836 17 C 5.473219 3.653235 4.519157 12.161093 2.547703 18 C 1.378992 6.022146 7.793600 6.865183 4.407849 19 C 6.840793 5.094320 4.849020 14.176878 3.864532 20 C 6.812756 4.642356 4.977063 13.517868 3.841982 21 C 6.040684 2.199887 1.322737 12.280505 3.533180 22 C 2.313651 6.499039 7.976466 7.768111 4.789616 23 C 7.379225 5.254927 5.111235 14.443813 4.328870 24 C 2.457147 6.729927 8.657643 5.389705 5.510399 25 C 6.436826 1.322013 1.355127 11.784973 4.084809 26 C 3.735496 7.964052 9.807238 4.831774 6.813819 27 C 2.838208 6.450353 8.552951 4.833434 5.537769 28 C 4.872702 8.807778 10.731135 3.509085 7.905297 29 C 4.220964 7.461188 9.593850 3.510732 6.830972 30 C 5.068041 8.584765 10.634968 2.595290 7.914015 31 C 6.469445 9.714145 11.780066 1.159790 9.235010 32 H 3.327487 4.962619 5.977133 10.938246 2.141369 33 H 2.951500 2.718519 4.199875 9.345427 2.163476 34 H 3.976318 3.304518 3.917399 10.975208 2.197464 35 H 2.803763 5.331229 7.108114 9.337674 2.827458 36 H 4.066472 5.510923 6.830780 11.083748 2.770465 37 H 3.275001 6.411615 7.883267 10.192327 3.500292 38 H 3.764317 1.996871 4.087497 9.635981 1.934686 39 H 5.242357 3.554707 4.842262 11.456434 2.710672 40 H 7.576870 5.913960 5.370748 15.019893 4.726423 41 H 7.552464 5.229930 5.584501 13.925204 4.710794 42 H 6.364400 3.227649 2.151829 12.875900 3.923159 43 H 3.355992 7.346568 8.722817 7.733460 5.805880 44 H 7.160246 2.101066 2.149709 11.985177 4.924149 45 H 4.091073 8.422462 10.118370 5.633872 7.122900 46 H 2.466959 5.636516 7.806098 5.652138 4.733017 47 H 5.836153 9.788819 11.652390 3.490276 8.894206 48 H 4.853311 7.545018 9.732740 3.492902 7.143017 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849595 4.491620 17 C 3.561988 3.642073 1.394810 3.622531 4.909163 18 C 3.672102 4.400822 5.887069 4.292276 2.217468 19 C 4.449647 4.387738 2.448794 4.871445 5.830567 20 C 4.739863 4.801621 2.438290 4.685707 6.164756 21 C 4.828281 2.528849 3.454666 6.032440 5.409215 22 C 3.915571 4.543216 6.178593 4.770863 2.436467 23 C 5.074369 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509488 7.016592 5.349861 3.585025 25 C 5.612303 3.474089 4.081517 6.530615 6.170598 26 C 6.159487 6.689230 8.322413 6.587528 4.722766 27 C 5.220287 5.693112 7.001650 5.434484 4.122907 28 C 7.352163 7.800727 9.418725 7.671511 5.972016 29 C 6.581474 6.962056 8.269276 6.702031 5.507721 30 C 7.534776 7.920657 9.396831 7.722604 6.301284 31 C 8.915411 9.243607 10.698151 9.036394 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179839 2.621740 34 H 2.744585 1.089074 2.865167 4.224255 3.062781 35 H 2.166127 4.185470 3.545710 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223504 2.422062 2.716986 3.776153 3.753194 39 H 3.745535 3.883472 2.129417 3.619033 4.932957 40 H 5.164523 5.067022 3.424223 5.655725 6.474242 41 H 5.619637 5.710782 3.422445 5.384832 7.020059 42 H 4.984797 2.864843 3.749574 6.270975 5.561877 43 H 4.950746 5.414050 7.177965 5.814506 3.496235 44 H 6.468160 4.457167 4.879806 7.254314 7.021542 45 H 6.339688 6.909256 8.604567 6.862943 4.847306 46 H 4.573962 5.045224 6.138866 4.715769 3.720022 47 H 8.288876 8.727445 10.410879 8.628975 6.866789 48 H 7.047596 7.361166 8.504324 7.054783 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154221 6.828275 4.223158 4.787228 22 C 6.651566 7.277217 1.367455 8.006408 8.546599 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895895 7.766030 1.475713 9.249703 9.138945 25 C 4.674006 4.182141 7.305874 5.286751 4.844216 26 C 9.119991 9.130663 2.510379 10.485501 10.497983 27 C 8.066284 7.523140 2.483067 9.373301 8.901626 28 C 10.307849 10.118173 3.780686 11.666206 11.498528 29 C 9.384186 8.687937 3.762728 10.673084 10.054913 30 C 10.427973 9.922275 4.269928 11.753244 11.299922 31 C 11.775242 11.141329 5.705404 13.085552 12.508588 32 H 2.753708 3.842847 4.310543 3.980997 4.812564 33 H 4.137417 4.473399 3.607822 5.461304 5.725705 34 H 2.924687 4.164685 4.682042 4.205567 5.163176 35 H 4.574988 3.832638 4.105480 5.597494 4.991547 36 H 3.392025 2.997359 5.355276 4.177802 3.849480 37 H 4.569215 4.624476 4.322828 5.536297 5.579583 38 H 3.998261 2.880392 4.907312 5.047638 4.194136 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400910 4.638303 7.077409 4.050073 5.152060 43 H 7.568290 8.314296 2.211832 8.912764 9.570693 44 H 5.558702 4.721631 8.034117 6.054341 5.274923 45 H 9.259385 9.532731 2.740657 10.625304 10.872733 46 H 7.287528 6.551014 2.670796 8.552487 7.921242 47 H 11.248258 11.153819 4.655689 12.614226 12.531879 48 H 9.708730 8.758037 4.630040 10.943856 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 4.794303 8.840242 0.000000 24 C 7.829256 2.538729 9.780062 0.000000 25 C 2.089991 7.711089 5.337754 8.006615 0.000000 26 C 8.953552 3.033741 11.087589 1.400236 9.207892 27 C 7.896528 3.763320 9.716034 1.400044 7.711924 28 C 9.981708 4.413859 12.185014 2.421473 10.024051 29 C 9.042106 4.946635 10.945734 2.421408 8.664254 30 C 10.022836 5.209767 12.122487 2.794416 9.778702 31 C 11.253621 6.621352 13.393875 4.229916 10.857562 32 H 4.831875 4.222487 4.841598 5.693524 5.970051 33 H 3.241118 3.836200 6.112127 4.600682 3.883503 34 H 2.645703 4.503985 5.151890 5.938402 4.135604 35 H 6.340310 4.877277 5.743002 4.911794 6.511199 36 H 6.021316 5.792505 4.343436 6.409697 6.494505 37 H 6.910464 4.659534 5.958471 5.393183 7.551618 38 H 3.708028 5.652604 5.092811 5.579114 3.189909 39 H 4.607755 7.257088 3.370056 7.384761 4.200488 40 H 4.708909 8.511650 2.161045 9.969467 6.012559 41 H 5.595809 9.416786 2.143682 9.809146 5.324049 42 H 1.080353 6.922693 4.875047 8.198039 3.149385 43 H 7.616001 1.079835 9.810046 2.943349 8.514819 44 H 3.134033 8.550235 5.900656 8.599094 1.080329 45 H 9.170542 2.746964 11.342239 2.161771 9.649659 46 H 7.207825 4.023324 8.800284 2.145806 6.904898 47 H 10.881922 5.078143 13.181352 3.404476 10.986228 48 H 9.309572 5.884904 11.086392 3.404585 8.693450 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805352 6.145125 8.074221 7.523539 8.389466 33 H 5.741828 4.807063 6.813686 6.044072 6.944271 34 H 7.004587 6.341922 8.210327 7.650924 8.496052 35 H 6.207000 4.750907 7.156714 5.931145 7.039587 36 H 7.668304 6.413776 8.735331 7.651646 8.729695 37 H 6.494838 5.649336 7.607947 6.895948 7.784576 38 H 6.938040 5.164370 7.776957 6.238520 7.474532 39 H 8.777686 6.964131 9.657514 8.036339 9.329514 40 H 11.147361 10.200563 12.376780 11.527559 12.552403 41 H 11.190844 9.444742 12.118789 10.519543 11.815034 42 H 9.254185 8.431705 10.364931 9.635284 10.539033 43 H 2.931800 4.299634 4.260699 5.300783 5.285371 44 H 9.803771 8.154115 10.512489 8.987064 10.140336 45 H 1.084404 3.401710 2.132163 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257897 3.317153 0.000000 34 H 9.859945 2.596395 1.778836 0.000000 35 H 8.288814 3.058564 4.272299 4.725596 0.000000 36 H 10.016834 2.494692 4.740902 4.534354 1.776170 37 H 9.103425 2.476314 4.895684 4.856779 1.774556 38 H 8.640470 4.034845 2.565181 3.477636 3.474081 39 H 10.479694 4.295668 4.508391 4.620578 3.509660 40 H 13.911376 4.513899 6.141293 4.680251 6.475781 41 H 12.960239 5.787040 6.573648 6.163900 5.544893 42 H 11.818304 4.753982 3.635540 2.542191 6.738451 43 H 6.625763 5.158462 4.667445 5.278362 5.935436 44 H 11.123739 6.907356 4.773287 5.187206 7.119068 45 H 4.584178 6.831624 6.000075 7.059204 6.641305 46 H 4.599205 5.581948 4.261088 5.806814 3.945483 47 H 2.674588 8.949799 7.729711 9.069264 8.158049 48 H 2.675619 8.054459 6.494073 8.154268 6.174987 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131717 4.675440 2.403589 0.000000 40 H 4.990407 6.194786 6.024039 4.948079 0.000000 41 H 4.508948 6.276570 4.742863 2.495742 4.297129 42 H 6.247726 7.042052 4.524323 5.262468 4.303742 43 H 6.831709 5.626781 6.640863 8.315171 9.350485 44 H 7.181757 8.308144 3.714364 4.576931 6.810709 45 H 7.951006 6.659847 7.492073 9.290216 11.199495 46 H 5.617886 5.090067 4.205318 5.936284 9.431965 47 H 9.705050 8.495835 8.823670 10.718793 13.287655 48 H 7.919604 7.341611 6.292814 8.001163 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050933 0.000000 43 H 10.459955 7.592892 0.000000 44 H 5.556151 4.165025 9.356891 0.000000 45 H 11.634947 9.349037 2.297746 10.327111 0.000000 46 H 8.420657 7.812000 4.764499 7.317533 4.293871 47 H 13.172282 11.218667 4.718793 11.484620 2.456187 48 H 10.454775 9.996550 6.316763 8.893010 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623605612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202165190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000303 -0.000002704 -0.000001819 2 9 0.000000227 -0.000001804 -0.000000500 3 9 -0.000000225 0.000001428 0.000000093 4 8 -0.000000225 0.000001207 0.000000319 5 7 0.000000012 -0.000000787 0.000002662 6 7 -0.000000072 -0.000000329 -0.000001198 7 7 0.000000241 0.000000446 0.000003110 8 7 0.000000084 -0.000000625 0.000004309 9 7 -0.000000255 0.000001614 -0.000000049 10 6 0.000000037 0.000000156 0.000000144 11 6 0.000000085 -0.000000383 -0.000001267 12 6 0.000000096 -0.000000998 0.000001080 13 6 -0.000000067 0.000000446 -0.000000071 14 6 -0.000000139 0.000000847 -0.000002479 15 6 0.000000223 -0.000000845 -0.000001413 16 6 0.000000069 -0.000000555 -0.000000000 17 6 -0.000000286 0.000001806 0.000000284 18 6 -0.000000067 -0.000001148 -0.000001429 19 6 0.000000086 -0.000000221 -0.000000087 20 6 -0.000000275 0.000002185 0.000000325 21 6 0.000000258 -0.000001329 0.000002945 22 6 0.000000377 -0.000002506 -0.000001390 23 6 -0.000000136 0.000001185 -0.000000015 24 6 0.000000159 -0.000000526 -0.000000968 25 6 -0.000000268 0.000000434 0.000004298 26 6 0.000000331 -0.000001297 -0.000001229 27 6 -0.000000139 0.000000805 -0.000000708 28 6 0.000000039 -0.000000837 -0.000000832 29 6 -0.000000296 0.000001305 -0.000000325 30 6 -0.000000139 0.000000580 -0.000000583 31 6 -0.000000016 0.000001191 -0.000000392 32 1 0.000000153 -0.000001059 -0.000001778 33 1 0.000000142 -0.000001128 0.000001247 34 1 0.000000284 -0.000001997 0.000000780 35 1 -0.000000242 0.000001672 -0.000002107 36 1 -0.000000189 0.000001357 -0.000002405 37 1 -0.000000129 0.000000571 -0.000003436 38 1 -0.000000160 0.000001390 0.000001450 39 1 -0.000000311 0.000002594 0.000000531 40 1 0.000000122 -0.000001016 -0.000000327 41 1 -0.000000445 0.000003191 0.000000510 42 1 0.000000342 -0.000002200 0.000002688 43 1 0.000000493 -0.000003347 -0.000001668 44 1 -0.000000103 0.000001193 0.000004975 45 1 0.000000286 -0.000002252 -0.000001859 46 1 -0.000000136 0.000001272 -0.000000236 47 1 0.000000190 -0.000001275 -0.000001336 48 1 -0.000000317 0.000002293 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001366 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 0.000000068 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 55 57 65 83 DE= -4.50D-11 DEPred=-2.20D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00158 0.00284 0.00340 0.00418 0.00447 Eigenvalues --- 0.00581 0.00949 0.01126 0.01498 0.01675 Eigenvalues --- 0.01715 0.01879 0.02038 0.02056 0.02097 Eigenvalues --- 0.02103 0.02151 0.02184 0.02198 0.02203 Eigenvalues --- 0.02213 0.02214 0.02223 0.02237 0.02261 Eigenvalues --- 0.02275 0.02283 0.02315 0.02371 0.02423 Eigenvalues --- 0.02526 0.02760 0.02949 0.03764 0.03929 Eigenvalues --- 0.04940 0.05084 0.05486 0.05589 0.05636 Eigenvalues --- 0.05716 0.05861 0.06383 0.06592 0.06888 Eigenvalues --- 0.07962 0.08278 0.08448 0.09329 0.12183 Eigenvalues --- 0.13095 0.13935 0.15031 0.15755 0.15920 Eigenvalues --- 0.15982 0.16001 0.16005 0.16005 0.16018 Eigenvalues --- 0.16035 0.16081 0.16138 0.16283 0.16894 Eigenvalues --- 0.17642 0.18791 0.20633 0.21813 0.22322 Eigenvalues --- 0.22699 0.22798 0.23021 0.23672 0.24033 Eigenvalues --- 0.24173 0.24610 0.24658 0.24933 0.25131 Eigenvalues --- 0.25212 0.25649 0.25864 0.26828 0.27339 Eigenvalues --- 0.28051 0.29373 0.29702 0.31589 0.32005 Eigenvalues --- 0.32560 0.32973 0.33884 0.34296 0.34515 Eigenvalues --- 0.34595 0.34670 0.34734 0.34874 0.35195 Eigenvalues --- 0.35469 0.35501 0.35562 0.35630 0.35674 Eigenvalues --- 0.35683 0.35828 0.36039 0.36090 0.36356 Eigenvalues --- 0.37008 0.40164 0.41805 0.42091 0.42688 Eigenvalues --- 0.43317 0.43607 0.44758 0.45808 0.46322 Eigenvalues --- 0.46608 0.47296 0.47500 0.47693 0.47874 Eigenvalues --- 0.47989 0.49459 0.50143 0.51301 0.51797 Eigenvalues --- 0.52493 0.53543 0.54784 0.56009 0.61066 Eigenvalues --- 0.63816 0.66550 1.28640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.43671090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51768 0.48232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.802627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710300 2.595255 2 9 0 -3.549844 -0.978295 1.772306 3 9 0 -6.993171 -0.952008 -1.392079 4 8 0 -0.814878 0.230141 -1.271319 5 7 0 -2.110133 2.017344 0.699281 6 7 0 1.553257 -1.056709 0.251086 7 7 0 -1.842839 2.724459 -0.423124 8 7 0 -3.649972 3.570774 0.627794 9 7 0 8.624562 1.003942 -1.667056 10 6 0 -1.512285 -0.225084 -0.138752 11 6 0 -0.879967 -1.585507 0.283924 12 6 0 -1.358450 0.815102 0.998589 13 6 0 -2.998290 -0.432513 -0.467530 14 6 0 -0.816988 -2.562764 -0.894359 15 6 0 0.486865 -1.414885 0.895934 16 6 0 -3.943201 -0.794342 0.490832 17 6 0 -3.470586 -0.256744 -1.768121 18 6 0 2.655290 -0.987977 1.077172 19 6 0 -5.286948 -0.974779 0.214073 20 6 0 -4.810321 -0.427828 -2.099027 21 6 0 -3.193826 2.528128 1.301924 22 6 0 2.412472 -1.306109 2.384752 23 6 0 -5.696807 -0.783862 -1.096174 24 6 0 3.949641 -0.574729 0.501314 25 6 0 -2.793080 3.643559 -0.419492 26 6 0 5.148112 -0.723055 1.210064 27 6 0 3.984007 -0.018850 -0.783186 28 6 0 6.352229 -0.316761 0.658008 29 6 0 5.183047 0.388910 -1.346205 30 6 0 6.372935 0.242730 -0.624816 31 6 0 7.618214 0.663544 -1.201753 32 1 0 -1.533992 -2.002959 1.054625 33 1 0 -0.303048 1.077071 1.095254 34 1 0 -1.721761 0.427215 1.949184 35 1 0 -0.154807 -2.176396 -1.669816 36 1 0 -1.811683 -2.712783 -1.320774 37 1 0 -0.436231 -3.529536 -0.556774 38 1 0 -1.005258 1.178604 -1.369848 39 1 0 -2.756039 0.015043 -2.535241 40 1 0 -5.984594 -1.252141 0.993805 41 1 0 -5.164879 -0.288989 -3.112985 42 1 0 -3.601906 2.117659 2.214146 43 1 0 3.096823 -1.312751 3.220014 44 1 0 -2.862595 4.390585 -1.196815 45 1 0 5.149714 -1.170780 2.197723 46 1 0 3.056727 0.090567 -1.332962 47 1 0 7.276198 -0.436223 1.212157 48 1 0 5.202025 0.821099 -2.340234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603173 4.266615 6.291531 0.000000 5 N 5.071038 3.492564 6.085630 2.958892 0.000000 6 N 2.560267 5.325589 8.703585 3.095442 4.803239 7 N 5.961655 4.630784 6.401656 2.828031 1.353237 8 N 7.154692 4.691904 5.975987 4.775376 2.188460 9 N 9.349836 12.805258 15.742139 9.479367 11.039031 10 C 3.851521 2.893287 5.669159 1.405815 2.467428 11 C 2.835542 3.116444 6.370366 2.391567 3.829668 12 C 3.661388 2.935492 6.370875 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922275 4.134023 6.402148 2.818230 5.018894 15 C 1.745966 4.153752 7.835828 3.016228 4.308511 16 C 5.231399 1.353049 3.587831 3.733784 3.362911 17 C 6.247529 3.614075 3.610181 2.745297 3.620826 18 C 2.535069 6.243956 9.959483 4.363632 5.646593 19 C 6.538403 2.333588 2.343382 4.863912 4.390943 20 C 7.394974 4.108410 2.353587 4.132989 4.593518 21 C 5.937406 3.555701 5.814123 4.190671 1.341070 22 C 1.716224 6.002646 10.141792 5.112993 5.860043 23 C 7.493173 3.588235 1.340296 4.989200 4.892305 24 C 3.982661 7.617123 11.111814 5.146910 6.593853 25 C 7.096596 5.170900 6.301264 4.036127 2.088695 26 C 4.708262 8.719845 12.419111 6.528636 7.775140 27 C 4.968189 8.013113 11.033584 4.830069 6.594114 28 C 6.082093 9.986508 13.516882 7.442367 8.778458 29 C 6.286818 9.373246 12.249916 6.000493 7.747663 30 C 6.761085 10.280984 13.441312 7.216840 8.767265 31 C 8.192489 11.673310 14.701660 8.444508 10.004371 32 H 2.777007 2.372480 6.074002 3.303616 4.076891 33 H 3.338408 3.901873 7.420359 2.565136 2.075202 34 H 3.336898 2.312711 6.391718 3.351554 2.059515 35 H 4.386460 4.980956 6.952661 2.527037 5.198401 36 H 4.789865 3.949278 5.472954 3.107550 5.152067 37 H 3.830243 4.650594 7.094706 3.845663 5.928533 38 H 5.213098 4.582604 6.355714 0.972386 2.491090 39 H 6.453392 4.491303 4.493917 2.326343 3.858566 40 H 6.945158 2.570810 2.607633 5.835573 5.078161 41 H 8.347631 5.191295 2.596876 4.752235 5.402223 42 H 5.814298 3.127757 5.824808 4.845484 2.128442 43 H 2.453390 6.810720 11.099978 6.152560 6.675029 44 H 8.044146 6.173562 6.755966 4.637671 3.129481 45 H 4.442691 8.712079 12.664288 7.040823 8.069377 46 H 4.894773 7.377800 10.104005 3.874610 5.876983 47 H 6.784171 10.854068 14.514233 8.489829 9.715258 48 H 7.107577 9.835955 12.359842 6.139619 8.008577 6 7 8 9 10 6 N 0.000000 7 N 5.126915 0.000000 8 N 6.973457 2.255307 0.000000 9 N 7.611104 10.680544 12.748300 0.000000 10 C 3.200175 2.981599 4.423328 10.324819 0.000000 11 C 2.490238 4.472454 5.863310 10.042293 1.558599 12 C 3.541253 2.429310 3.603094 10.334498 1.548933 13 C 4.650012 3.362069 4.201277 11.772551 1.536012 14 C 3.032871 5.406400 6.925535 10.122317 2.553259 15 C 1.296654 4.929666 6.483989 8.868018 2.546135 16 C 5.507936 4.198666 4.377097 12.877848 2.574836 17 C 5.473220 3.653238 4.519124 12.161092 2.547703 18 C 1.378992 6.022145 7.793618 6.865183 4.407852 19 C 6.840796 5.094337 4.849011 14.176886 3.864532 20 C 6.812757 4.642361 4.977025 13.517864 3.841982 21 C 6.040705 2.199888 1.322736 12.280565 3.533172 22 C 2.313651 6.499024 7.976472 7.768111 4.789614 23 C 7.379226 5.254939 5.111209 14.443814 4.328870 24 C 2.457148 6.729937 8.657673 5.389705 5.510406 25 C 6.436835 1.322013 1.355127 11.785014 4.084807 26 C 3.735498 7.964047 9.807257 4.831774 6.813822 27 C 2.838206 6.450389 8.553005 4.833434 5.537784 28 C 4.872704 8.807781 10.731164 3.509085 7.905303 29 C 4.220963 7.461229 9.593912 3.510731 6.830989 30 C 5.068041 8.584789 10.635016 2.595290 7.914026 31 C 6.469445 9.714173 11.780121 1.159790 9.235023 32 H 3.327487 4.962621 5.977128 10.938245 2.141369 33 H 2.951526 2.718513 4.199877 9.345476 2.163476 34 H 3.976344 3.304517 3.917401 10.975254 2.197464 35 H 2.803756 5.331235 7.108105 9.337659 2.827459 36 H 4.066466 5.510930 6.830762 11.083734 2.770463 37 H 3.274993 6.411619 7.883257 10.192307 3.500292 38 H 3.764313 1.996871 4.087488 9.635989 1.934687 39 H 5.242357 3.554702 4.842223 11.456428 2.710672 40 H 7.576874 5.913981 5.370748 15.019904 4.726423 41 H 7.552464 5.229930 5.584455 13.925195 4.710795 42 H 6.364426 3.227649 2.151829 12.875971 3.923148 43 H 3.355993 7.346549 8.722824 7.733461 5.805877 44 H 7.160250 2.101066 2.149709 11.985210 4.924148 45 H 4.091077 8.422441 10.118373 5.633872 7.122898 46 H 2.466956 5.636572 7.806165 5.652137 4.733038 47 H 5.836156 9.788814 11.652411 3.490276 8.894210 48 H 4.853309 7.545077 9.732818 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170512 3.086918 1.393641 3.849581 4.491622 17 C 3.561995 3.642068 1.394810 3.622536 4.909165 18 C 3.672101 4.400838 5.887072 4.292272 2.217468 19 C 4.449646 4.387737 2.448794 4.871433 5.830570 20 C 4.739869 4.801616 2.438290 4.685711 6.164759 21 C 4.828277 2.528849 3.454649 6.032429 5.409221 22 C 3.915571 4.543219 6.178594 4.770866 2.436467 23 C 5.074371 5.076028 2.792961 5.197870 6.527211 24 C 4.939033 5.509514 7.016597 5.349854 3.585025 25 C 5.612301 3.474088 4.081517 6.530612 6.170595 26 C 6.159489 6.689245 8.322416 6.587529 4.722767 27 C 5.220286 5.693158 7.001659 5.434465 4.122907 28 C 7.352165 7.800749 9.418729 7.671509 5.972017 29 C 6.581473 6.962103 8.269286 6.702012 5.507721 30 C 7.534776 7.920693 9.396837 7.722593 6.301285 31 C 8.915411 9.243645 10.698158 9.036381 7.718568 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179844 2.621743 34 H 2.744587 1.089074 2.865164 4.224255 3.062793 35 H 2.166128 4.185475 3.545704 1.090457 2.752220 36 H 2.171153 4.246274 2.708449 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726576 38 H 3.223503 2.422060 2.716993 3.776158 3.753184 39 H 3.745543 3.883465 2.129417 3.619047 4.932959 40 H 5.164521 5.067023 3.424223 5.655709 6.474245 41 H 5.619645 5.710775 3.422446 5.384840 7.020063 42 H 4.984791 2.864844 3.749549 6.270960 5.561888 43 H 4.950746 5.414051 7.177967 5.814509 3.496235 44 H 6.468158 4.457166 4.879809 7.254312 7.021536 45 H 6.339691 6.909258 8.604567 6.862953 4.847308 46 H 4.573960 5.045282 6.138878 4.715740 3.720021 47 H 8.288878 8.727461 10.410882 8.628977 6.866791 48 H 7.047594 7.361223 8.504336 7.054757 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501177 4.154189 6.828299 4.223144 4.787192 22 C 6.651572 7.277217 1.367456 8.006416 8.546601 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766030 1.475714 9.249710 9.138944 25 C 4.674017 4.182126 7.305879 5.286760 4.844202 26 C 9.119997 9.130662 2.510380 10.485507 10.497983 27 C 8.066296 7.523141 2.483068 9.373310 8.901624 28 C 10.307857 10.118172 3.780686 11.666213 11.498527 29 C 9.384199 8.687937 3.762729 10.673093 10.054910 30 C 10.427984 9.922274 4.269928 11.753252 11.299919 31 C 11.775253 11.141328 5.705404 13.085560 12.508584 32 H 2.753708 3.842859 4.310543 3.981001 4.812577 33 H 4.137418 4.473396 3.607841 5.461303 5.725702 34 H 2.924686 4.164679 4.682067 4.205563 5.163169 35 H 4.574975 3.832639 4.105475 5.597481 4.991546 36 H 3.392005 2.997366 5.355273 4.177784 3.849484 37 H 4.569201 4.624483 4.322824 5.536284 5.579588 38 H 3.998269 2.880397 4.907300 5.047646 4.194142 39 H 3.349861 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400889 4.638264 7.077442 4.050041 5.152012 43 H 7.568297 8.314295 2.211832 8.912773 9.570696 44 H 5.558717 4.721622 8.034115 6.054356 5.274915 45 H 9.259388 9.532730 2.740657 10.625309 10.872734 46 H 7.287543 6.551016 2.670796 8.552497 7.921240 47 H 11.248265 11.153817 4.655689 12.614232 12.531878 48 H 9.708745 8.758038 4.630041 10.943866 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794275 8.840248 0.000000 24 C 7.829292 2.538729 9.780064 0.000000 25 C 2.089990 7.711081 5.337751 8.006630 0.000000 26 C 8.953578 3.033739 11.087592 1.400236 9.207894 27 C 7.896586 3.763322 9.716036 1.400044 7.711966 28 C 9.981743 4.413858 12.185016 2.421473 10.024063 29 C 9.042171 4.946637 10.945736 2.421408 8.664303 30 C 10.022889 5.209767 12.122489 2.794416 9.778734 31 C 11.253679 6.621352 13.393876 4.229915 10.857600 32 H 4.831869 4.222488 4.841608 5.693525 5.970050 33 H 3.241123 3.836196 6.112124 4.600714 3.883501 34 H 2.645705 4.503999 5.151883 5.938436 4.135604 35 H 6.340302 4.877278 5.742994 4.911785 6.511196 36 H 6.021297 5.792507 4.343428 6.409691 6.494501 37 H 6.910455 4.659540 5.958467 5.393173 7.551615 38 H 3.708020 5.652584 5.092818 5.579109 3.189904 39 H 4.607721 7.257084 3.370056 7.384757 4.200463 40 H 4.708902 8.511660 2.161045 9.969476 6.012574 41 H 5.595768 9.416787 2.143682 9.809142 5.324028 42 H 1.080353 6.922719 4.875003 8.198086 3.149385 43 H 7.616015 1.079835 9.810052 2.943349 8.514809 44 H 3.134032 8.550221 5.900660 8.599101 1.080329 45 H 9.170552 2.746960 11.342243 2.161771 9.649645 46 H 7.207895 4.023328 8.800287 2.145806 6.904957 47 H 10.881950 5.078141 13.181354 3.404477 10.986231 48 H 9.309650 5.884906 11.086393 3.404585 8.693517 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805353 6.145124 8.074221 7.523539 8.389466 33 H 5.741845 4.807122 6.813712 6.044132 6.944316 34 H 7.004611 6.341972 8.210357 7.650976 8.496094 35 H 6.207001 4.750884 7.156712 5.931122 7.039574 36 H 7.668306 6.413758 8.735329 7.651627 8.729684 37 H 6.494840 5.649308 7.607944 6.895920 7.784559 38 H 6.938028 5.164382 7.776950 6.238534 7.474535 39 H 8.777682 6.964127 9.657509 8.036335 9.329509 40 H 11.147369 10.200574 12.376789 11.527571 12.552414 41 H 11.190842 9.444736 12.118784 10.519535 11.815027 42 H 9.254224 8.431770 10.364979 9.635356 10.539095 43 H 2.931796 4.299638 4.260697 5.300787 5.285371 44 H 9.803765 8.154150 10.512491 8.987106 10.140360 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257944 3.317146 0.000000 34 H 9.859989 2.596390 1.778836 0.000000 35 H 8.288799 3.058564 4.272310 4.725600 0.000000 36 H 10.016821 2.494692 4.740904 4.534347 1.776170 37 H 9.103406 2.476313 4.895689 4.856778 1.774556 38 H 8.640476 4.034845 2.565177 3.477634 3.474086 39 H 10.479688 4.295680 4.508387 4.620572 3.509669 40 H 13.911387 4.513899 6.141293 4.680249 6.475766 41 H 12.960231 5.787055 6.573643 6.163892 5.544895 42 H 11.818372 4.753972 3.635548 2.542194 6.738439 43 H 6.625763 5.158463 4.667438 5.278375 5.935438 44 H 11.123768 6.907357 4.773283 5.187207 7.119065 45 H 4.584177 6.831626 6.000074 7.059216 6.641314 46 H 4.599204 5.581946 4.261163 5.806872 3.945446 47 H 2.674589 8.949800 7.729728 9.069289 8.158051 48 H 2.675619 8.054458 6.494145 8.154328 6.174956 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811597 0.000000 39 H 3.131736 4.675455 2.403590 0.000000 40 H 4.990385 6.194768 6.024048 4.948079 0.000000 41 H 4.508959 6.276581 4.742868 2.495743 4.297129 42 H 6.247698 7.042039 4.524314 5.262429 4.303717 43 H 6.831712 5.626788 6.640840 8.315166 9.350498 44 H 7.181756 8.308142 3.714359 4.576910 6.810730 45 H 7.951015 6.659862 7.492053 9.290213 11.199502 46 H 5.617859 5.090027 4.205344 5.936281 9.431977 47 H 9.705053 8.495838 8.823658 10.718788 13.287663 48 H 7.919578 7.341572 6.292839 8.001158 11.855571 41 42 43 44 45 41 H 0.000000 42 H 6.050881 0.000000 43 H 10.459956 7.592921 0.000000 44 H 5.556135 4.165025 9.356874 0.000000 45 H 11.634947 9.349061 2.297737 10.327089 0.000000 46 H 8.420650 7.812073 4.764504 7.317586 4.293871 47 H 13.172278 11.218709 4.718788 11.484613 2.456186 48 H 10.454765 9.996632 6.316768 8.893072 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619571292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198130667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1618 1426. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000381 -0.000002707 -0.000001762 2 9 0.000000221 -0.000001829 -0.000000344 3 9 -0.000000170 0.000001442 0.000000096 4 8 -0.000000168 0.000001232 0.000000511 5 7 0.000000192 -0.000000644 0.000002249 6 7 0.000000223 -0.000000258 -0.000001185 7 7 -0.000000210 0.000000449 0.000003157 8 7 0.000000153 -0.000000522 0.000004259 9 7 -0.000000243 0.000001617 -0.000000071 10 6 -0.000000023 0.000000071 -0.000000007 11 6 -0.000000033 -0.000000223 -0.000001498 12 6 0.000000201 -0.000001060 0.000001135 13 6 -0.000000016 0.000000508 0.000000083 14 6 -0.000000129 0.000000891 -0.000002369 15 6 -0.000000019 -0.000001009 -0.000001331 16 6 0.000000026 -0.000000472 -0.000000212 17 6 -0.000000198 0.000001810 0.000000360 18 6 0.000000310 -0.000001111 -0.000001184 19 6 0.000000011 -0.000000202 -0.000000202 20 6 -0.000000334 0.000002130 0.000000339 21 6 0.000000132 -0.000001334 0.000003162 22 6 0.000000314 -0.000002444 -0.000001743 23 6 -0.000000146 0.000001133 0.000000120 24 6 -0.000000007 -0.000000591 -0.000001083 25 6 0.000000092 0.000000276 0.000004188 26 6 0.000000011 -0.000001279 -0.000001470 27 6 -0.000000096 0.000000675 -0.000000295 28 6 0.000000100 -0.000000748 -0.000001159 29 6 -0.000000215 0.000001327 -0.000000213 30 6 -0.000000114 0.000000555 -0.000000494 31 6 -0.000000051 0.000001175 -0.000000332 32 1 0.000000152 -0.000001100 -0.000001721 33 1 0.000000185 -0.000001153 0.000001247 34 1 0.000000254 -0.000002009 0.000000792 35 1 -0.000000233 0.000001697 -0.000002117 36 1 -0.000000202 0.000001326 -0.000002431 37 1 -0.000000080 0.000000533 -0.000003459 38 1 -0.000000231 0.000001391 0.000001434 39 1 -0.000000342 0.000002574 0.000000462 40 1 0.000000139 -0.000000985 -0.000000363 41 1 -0.000000416 0.000003182 0.000000524 42 1 0.000000313 -0.000002278 0.000002832 43 1 0.000000399 -0.000003326 -0.000001694 44 1 -0.000000149 0.000001229 0.000004990 45 1 0.000000325 -0.000002331 -0.000001793 46 1 -0.000000186 0.000001353 -0.000000242 47 1 0.000000183 -0.000001334 -0.000001376 48 1 -0.000000305 0.000002372 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004990 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000049 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 29 57 84 DE= 3.18D-11 DEPred=-2.80D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00201 0.00280 0.00368 0.00393 0.00488 Eigenvalues --- 0.00612 0.00988 0.01168 0.01494 0.01627 Eigenvalues --- 0.01705 0.01875 0.02021 0.02056 0.02099 Eigenvalues --- 0.02110 0.02151 0.02186 0.02197 0.02202 Eigenvalues --- 0.02213 0.02215 0.02224 0.02242 0.02259 Eigenvalues --- 0.02276 0.02283 0.02314 0.02347 0.02459 Eigenvalues --- 0.02534 0.02753 0.02987 0.03789 0.03950 Eigenvalues --- 0.04958 0.05119 0.05496 0.05556 0.05623 Eigenvalues --- 0.05707 0.05870 0.06435 0.06700 0.06880 Eigenvalues --- 0.07915 0.08260 0.08411 0.09354 0.12168 Eigenvalues --- 0.13458 0.13890 0.15092 0.15770 0.15930 Eigenvalues --- 0.15989 0.16001 0.16004 0.16007 0.16020 Eigenvalues --- 0.16025 0.16075 0.16137 0.16292 0.16795 Eigenvalues --- 0.17662 0.19068 0.21095 0.21676 0.22276 Eigenvalues --- 0.22660 0.22733 0.22857 0.23688 0.24102 Eigenvalues --- 0.24161 0.24496 0.24619 0.24940 0.25151 Eigenvalues --- 0.25260 0.25741 0.25817 0.26810 0.27239 Eigenvalues --- 0.28034 0.29497 0.29735 0.31151 0.32152 Eigenvalues --- 0.32444 0.32735 0.34007 0.34255 0.34526 Eigenvalues --- 0.34561 0.34676 0.34749 0.34890 0.35108 Eigenvalues --- 0.35476 0.35531 0.35556 0.35628 0.35669 Eigenvalues --- 0.35681 0.35791 0.36010 0.36046 0.36313 Eigenvalues --- 0.36886 0.40341 0.41674 0.42197 0.42680 Eigenvalues --- 0.42977 0.43637 0.44260 0.45818 0.46275 Eigenvalues --- 0.46542 0.46689 0.47498 0.47616 0.47892 Eigenvalues --- 0.47923 0.49234 0.50020 0.50966 0.52041 Eigenvalues --- 0.52414 0.53644 0.54797 0.55936 0.60802 Eigenvalues --- 0.63595 0.66233 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.24119075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60721 0.39279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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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 0.000015 0.000004 NO Predicted change in Energy=-1.231568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710320 2.595250 2 9 0 -3.549841 -0.978278 1.772311 3 9 0 -6.993176 -0.952005 -1.392066 4 8 0 -0.814880 0.230129 -1.271330 5 7 0 -2.110122 2.017344 0.699270 6 7 0 1.553254 -1.056711 0.251086 7 7 0 -1.842837 2.724451 -0.423142 8 7 0 -3.649947 3.570787 0.627797 9 7 0 8.624554 1.003968 -1.667042 10 6 0 -1.512284 -0.225089 -0.138758 11 6 0 -0.879970 -1.585513 0.283920 12 6 0 -1.358441 0.815100 0.998578 13 6 0 -2.998291 -0.432515 -0.467531 14 6 0 -0.816991 -2.562772 -0.894362 15 6 0 0.486862 -1.414894 0.895931 16 6 0 -3.943201 -0.794333 0.490837 17 6 0 -3.470590 -0.256755 -1.768122 18 6 0 2.655287 -0.987983 1.077172 19 6 0 -5.286950 -0.974768 0.214082 20 6 0 -4.810326 -0.427838 -2.099023 21 6 0 -3.193801 2.528141 1.301927 22 6 0 2.412469 -1.306126 2.384750 23 6 0 -5.696811 -0.783861 -1.096165 24 6 0 3.949637 -0.574728 0.501317 25 6 0 -2.793070 3.643559 -0.419502 26 6 0 5.148109 -0.723062 1.210063 27 6 0 3.984000 -0.018835 -0.783177 28 6 0 6.352225 -0.316762 0.658010 29 6 0 5.183040 0.388932 -1.346193 30 6 0 6.372929 0.242743 -0.624808 31 6 0 7.618207 0.663564 -1.201742 32 1 0 -1.533996 -2.002962 1.054622 33 1 0 -0.303037 1.077066 1.095237 34 1 0 -1.721749 0.427218 1.949176 35 1 0 -0.154809 -2.176407 -1.669818 36 1 0 -1.811687 -2.712790 -1.320778 37 1 0 -0.436237 -3.529545 -0.556775 38 1 0 -1.005264 1.178591 -1.369865 39 1 0 -2.756044 0.015023 -2.535246 40 1 0 -5.984594 -1.252121 0.993818 41 1 0 -5.164885 -0.289007 -3.112982 42 1 0 -3.601872 2.117680 2.214157 43 1 0 3.096820 -1.312771 3.220012 44 1 0 -2.862589 4.390582 -1.196827 45 1 0 5.149712 -1.170799 2.197718 46 1 0 3.056720 0.090588 -1.332950 47 1 0 7.276194 -0.436230 1.212156 48 1 0 5.202015 0.821133 -2.340217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603182 4.266616 6.291531 0.000000 5 N 5.071047 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325585 8.703584 3.095443 4.803228 7 N 5.961668 4.630775 6.401651 2.828030 1.353237 8 N 7.154698 4.691900 5.976009 4.775383 2.188460 9 N 9.349836 12.805247 15.742139 9.479364 11.039005 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116449 6.370365 2.391567 3.829669 12 C 3.661396 2.935490 6.370877 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855184 14 C 3.922271 4.134034 6.402151 2.818228 5.018895 15 C 1.745966 4.153752 7.835826 3.016232 4.308509 16 C 5.231398 1.353050 3.587831 3.733784 3.362908 17 C 6.247529 3.614075 3.610181 2.745297 3.620832 18 C 2.535069 6.243951 9.959481 4.363636 5.646584 19 C 6.538400 2.333588 2.343382 4.863911 4.390942 20 C 7.394972 4.108410 2.353587 4.132988 4.593524 21 C 5.937410 3.555699 5.814143 4.190677 1.341071 22 C 1.716224 6.002642 10.141789 5.113001 5.860044 23 C 7.493170 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617115 11.111813 5.146911 6.593837 25 C 7.096607 5.170892 6.301268 4.036131 2.088695 26 C 4.708262 8.719839 12.419110 6.528639 7.775130 27 C 4.968188 8.013103 11.033583 4.830065 6.594088 28 C 6.082094 9.986500 13.516881 7.442368 8.778443 29 C 6.286818 9.373235 12.249916 6.000489 7.747635 30 C 6.761085 10.280975 13.441312 7.216838 8.767242 31 C 8.192489 11.673300 14.701660 8.444505 10.004346 32 H 2.777006 2.372486 6.073997 3.303615 4.076893 33 H 3.338421 3.901872 7.420361 2.565136 2.075202 34 H 3.336903 2.312709 6.391721 3.351554 2.059514 35 H 4.386456 4.980965 6.952666 2.527034 5.198401 36 H 4.789861 3.949292 5.472959 3.107546 5.152070 37 H 3.830234 4.650606 7.094707 3.845661 5.928533 38 H 5.213112 4.582601 6.355708 0.972386 2.491091 39 H 6.453393 4.491303 4.493917 2.326343 3.858574 40 H 6.945154 2.570809 2.607633 5.835572 5.078159 41 H 8.347629 5.191295 2.596876 4.752234 5.402231 42 H 5.814297 3.127761 5.824839 4.845491 2.128442 43 H 2.453390 6.810715 11.099974 6.152568 6.675031 44 H 8.044158 6.173552 6.755967 4.637675 3.129481 45 H 4.442692 8.712075 12.664286 7.040827 8.069373 46 H 4.894772 7.377789 10.104004 3.874604 5.876951 47 H 6.784172 10.854061 14.514232 8.489831 9.715246 48 H 7.107576 9.835942 12.359842 6.139612 8.008542 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973447 2.255307 0.000000 9 N 7.611104 10.680526 12.748264 0.000000 10 C 3.200172 2.981598 4.423335 10.324812 0.000000 11 C 2.490238 4.472453 5.863314 10.042293 1.558599 12 C 3.541241 2.429310 3.603095 10.334476 1.548933 13 C 4.650010 3.362064 4.201289 11.772546 1.536012 14 C 3.032875 5.406397 6.925544 10.122325 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546135 16 C 5.507934 4.198658 4.377104 12.877841 2.574836 17 C 5.473220 3.653237 4.519146 12.161092 2.547703 18 C 1.378992 6.022144 7.793607 6.865183 4.407850 19 C 6.840794 5.094329 4.849022 14.176881 3.864532 20 C 6.812756 4.642359 4.977051 13.517866 3.841982 21 C 6.040692 2.199888 1.322737 12.280529 3.533178 22 C 2.313651 6.499033 7.976468 7.768112 4.789616 23 C 7.379225 5.254933 5.111229 14.443813 4.328870 24 C 2.457147 6.729930 8.657654 5.389705 5.510402 25 C 6.436829 1.322013 1.355127 11.784988 4.084810 26 C 3.735498 7.964046 9.807241 4.831774 6.813819 27 C 2.838206 6.450370 8.552976 4.833434 5.537776 28 C 4.872703 8.807775 10.731142 3.509085 7.905299 29 C 4.220963 7.461207 9.593878 3.510732 6.830980 30 C 5.068041 8.584774 10.634987 2.595290 7.914019 31 C 6.469445 9.714156 11.780087 1.159790 9.235016 32 H 3.327487 4.962620 5.977133 10.938246 2.141369 33 H 2.951510 2.718517 4.199875 9.345449 2.163476 34 H 3.976330 3.304518 3.917400 10.975230 2.197464 35 H 2.803760 5.331233 7.108113 9.337666 2.827459 36 H 4.066470 5.510926 6.830776 11.083741 2.770463 37 H 3.274999 6.411617 7.883265 10.192319 3.500292 38 H 3.764315 1.996871 4.087494 9.635985 1.934686 39 H 5.242356 3.554705 4.842248 11.456431 2.710672 40 H 7.576872 5.913971 5.370754 15.019898 4.726423 41 H 7.552464 5.229930 5.584485 13.925199 4.710794 42 H 6.364411 3.227649 2.151829 12.875929 3.923156 43 H 3.355993 7.346560 8.722820 7.733461 5.805879 44 H 7.160246 2.101066 2.149709 11.985188 4.924150 45 H 4.091076 8.422447 10.118364 5.633872 7.122898 46 H 2.466957 5.636545 7.806132 5.652138 4.733027 47 H 5.836155 9.788812 11.652392 3.490276 8.894207 48 H 4.853309 7.545047 9.732777 3.492902 7.143026 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849589 4.491621 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672102 4.400829 5.887070 4.292275 2.217468 19 C 4.449646 4.387737 2.448794 4.871440 5.830569 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828281 2.528849 3.454661 6.032438 5.409218 22 C 3.915571 4.543218 6.178594 4.770864 2.436467 23 C 5.074370 5.076029 2.792961 5.197873 6.527209 24 C 4.939033 5.509499 7.016594 5.349858 3.585025 25 C 5.612303 3.474089 4.081520 6.530615 6.170597 26 C 6.159488 6.689235 8.322414 6.587530 4.722767 27 C 5.220286 5.693134 7.001654 5.434473 4.122906 28 C 7.352164 7.800735 9.418726 7.671511 5.972016 29 C 6.581473 6.962079 8.269280 6.702021 5.507721 30 C 7.534776 7.920673 9.396833 7.722599 6.301284 31 C 8.915411 9.243624 10.698154 9.036388 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185473 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164522 5.067023 3.424223 5.655718 6.474243 41 H 5.619641 5.710779 3.422446 5.384836 7.020061 42 H 4.984797 2.864843 3.749567 6.270971 5.561883 43 H 4.950746 5.414052 7.177967 5.814507 3.496235 44 H 6.468160 4.457167 4.879810 7.254315 7.021539 45 H 6.339690 6.909253 8.604567 6.862950 4.847308 46 H 4.573960 5.045254 6.138872 4.715752 3.720021 47 H 8.288878 8.727449 10.410880 8.628978 6.866790 48 H 7.047594 7.361194 8.504329 7.054768 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501186 4.154210 6.828285 4.223156 4.787215 22 C 6.651569 7.277218 1.367456 8.006412 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895899 7.766030 1.475713 9.249706 9.138944 25 C 4.674014 4.182137 7.305875 5.286758 4.844212 26 C 9.119993 9.130662 2.510379 10.485503 10.497983 27 C 8.066290 7.523140 2.483068 9.373305 8.901624 28 C 10.307852 10.118172 3.780686 11.666209 11.498527 29 C 9.384192 8.687936 3.762729 10.673088 10.054911 30 C 10.427978 9.922274 4.269928 11.753248 11.299920 31 C 11.775247 11.141328 5.705404 13.085555 12.508586 32 H 2.753708 3.842853 4.310543 3.980999 4.812570 33 H 4.137417 4.473398 3.607830 5.461303 5.725704 34 H 2.924686 4.164681 4.682053 4.205564 5.163172 35 H 4.574983 3.832640 4.105477 5.597489 4.991548 36 H 3.392017 2.997363 5.355275 4.177795 3.849482 37 H 4.569209 4.624479 4.322827 5.536291 5.579586 38 H 3.998264 2.880393 4.907307 5.047641 4.194138 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400906 4.638289 7.077423 4.050064 5.152043 43 H 7.568294 8.314296 2.211832 8.912769 9.570695 44 H 5.558712 4.721630 8.034114 6.054351 5.274922 45 H 9.259386 9.532731 2.740657 10.625306 10.872733 46 H 7.287535 6.551015 2.670796 8.552492 7.921240 47 H 11.248261 11.153817 4.655689 12.614229 12.531878 48 H 9.708737 8.758037 4.630041 10.943861 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 4.794294 8.840245 0.000000 24 C 7.829270 2.538729 9.780063 0.000000 25 C 2.089990 7.711085 5.337756 8.006619 0.000000 26 C 8.953559 3.033740 11.087591 1.400236 9.207887 27 C 7.896555 3.763321 9.716035 1.400044 7.711944 28 C 9.981719 4.413859 12.185014 2.421473 10.024051 29 C 9.042136 4.946637 10.945734 2.421408 8.664276 30 C 10.022857 5.209767 12.122488 2.794416 9.778713 31 C 11.253645 6.621353 13.393875 4.229916 10.857576 32 H 4.831874 4.222488 4.841603 5.693524 5.970052 33 H 3.241119 3.836198 6.112125 4.600696 3.883502 34 H 2.645704 4.503993 5.151886 5.938418 4.135604 35 H 6.340308 4.877276 5.743000 4.911790 6.511200 36 H 6.021310 5.792506 4.343433 6.409694 6.494505 37 H 6.910462 4.659537 5.958469 5.393179 7.551618 38 H 3.708025 5.652596 5.092813 5.579112 3.189908 39 H 4.607742 7.257086 3.370056 7.384759 4.200479 40 H 4.708910 8.511655 2.161045 9.969471 6.012569 41 H 5.595794 9.416787 2.143682 9.809144 5.324042 42 H 1.080353 6.922704 4.875032 8.198058 3.149385 43 H 7.616007 1.079835 9.810049 2.943349 8.514815 44 H 3.134032 8.550228 5.900661 8.599094 1.080329 45 H 9.170540 2.746961 11.342241 2.161771 9.649646 46 H 7.207861 4.023327 8.800286 2.145806 6.904928 47 H 10.881928 5.078142 13.181353 3.404477 10.986222 48 H 9.309609 5.884905 11.086392 3.404585 8.693482 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454858 1.435500 32 H 6.805353 6.145124 8.074221 7.523538 8.389466 33 H 5.741833 4.807092 6.813695 6.044100 6.944291 34 H 7.004597 6.341947 8.210339 7.650949 8.496071 35 H 6.207001 4.750894 7.156714 5.931132 7.039581 36 H 7.668306 6.413766 8.735331 7.651635 8.729690 37 H 6.494842 5.649322 7.607949 6.895934 7.784569 38 H 6.938033 5.164377 7.776953 6.238527 7.474533 39 H 8.777684 6.964128 9.657511 8.036336 9.329511 40 H 11.147365 10.200568 12.376784 11.527565 12.552408 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254198 8.431735 10.364948 9.635317 10.539058 43 H 2.931797 4.299637 4.260698 5.300786 5.285372 44 H 9.803763 8.154131 10.512484 8.987083 10.140344 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257918 3.317149 0.000000 34 H 9.859965 2.596392 1.778836 0.000000 35 H 8.288806 3.058564 4.272304 4.725598 0.000000 36 H 10.016827 2.494692 4.740902 4.534351 1.776170 37 H 9.103417 2.476313 4.895686 4.856779 1.774556 38 H 8.640472 4.034845 2.565181 3.477635 3.474084 39 H 10.479691 4.295673 4.508389 4.620574 3.509665 40 H 13.911381 4.513899 6.141293 4.680250 6.475775 41 H 12.960235 5.787047 6.573646 6.163895 5.544895 42 H 11.818332 4.753980 3.635542 2.542192 6.738448 43 H 6.625764 5.158462 4.667443 5.278370 5.935436 44 H 11.123748 6.907358 4.773285 5.187206 7.119068 45 H 4.584177 6.831626 6.000069 7.059207 6.641312 46 H 4.599205 5.581946 4.261126 5.806844 3.945461 47 H 2.674589 8.949800 7.729715 9.069274 8.158052 48 H 2.675619 8.054458 6.494109 8.154298 6.174969 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131726 4.675447 2.403588 0.000000 40 H 4.990397 6.194777 6.024043 4.948079 0.000000 41 H 4.508954 6.276575 4.742863 2.495743 4.297129 42 H 6.247717 7.042049 4.524320 5.262453 4.303737 43 H 6.831710 5.626783 6.640854 8.315169 9.350492 44 H 7.181759 8.308144 3.714362 4.576924 6.810722 45 H 7.951013 6.659859 7.492062 9.290214 11.199498 46 H 5.617870 5.090045 4.205333 5.936282 9.431971 47 H 9.705053 8.495841 8.823663 10.718790 13.287658 48 H 7.919589 7.341590 6.292827 8.001160 11.855564 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459956 7.592905 0.000000 44 H 5.556147 4.165025 9.356883 0.000000 45 H 11.634947 9.349042 2.297739 10.327094 0.000000 46 H 8.420653 7.812036 4.764503 7.317561 4.293871 47 H 13.172280 11.218680 4.718790 11.484609 2.456186 48 H 10.454770 9.996589 6.316767 8.893040 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619886415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198446038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1650 1498. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000342 -0.000002614 -0.000001762 2 9 0.000000244 -0.000001824 -0.000000449 3 9 -0.000000220 0.000001440 0.000000084 4 8 -0.000000185 0.000001315 0.000000447 5 7 0.000000042 -0.000000762 0.000002558 6 7 -0.000000118 -0.000000398 -0.000001221 7 7 0.000000118 0.000000462 0.000003308 8 7 0.000000008 -0.000000760 0.000004175 9 7 -0.000000157 0.000001612 -0.000000122 10 6 -0.000000049 0.000000143 0.000000115 11 6 0.000000073 -0.000000339 -0.000001365 12 6 0.000000139 -0.000000977 0.000001112 13 6 -0.000000110 0.000000449 0.000000087 14 6 -0.000000141 0.000000916 -0.000002406 15 6 0.000000201 -0.000000897 -0.000001474 16 6 0.000000123 -0.000000495 -0.000000206 17 6 -0.000000222 0.000001824 0.000000355 18 6 0.000000076 -0.000001159 -0.000001321 19 6 0.000000049 -0.000000238 -0.000000156 20 6 -0.000000280 0.000002174 0.000000304 21 6 0.000000308 -0.000001431 0.000003049 22 6 0.000000303 -0.000002479 -0.000001451 23 6 -0.000000162 0.000001114 0.000000118 24 6 0.000000109 -0.000000553 -0.000001045 25 6 -0.000000077 0.000000551 0.000004147 26 6 0.000000295 -0.000001278 -0.000001312 27 6 -0.000000075 0.000000801 -0.000000591 28 6 0.000000116 -0.000000649 -0.000001305 29 6 0.000000016 0.000001284 -0.000000148 30 6 0.000000000 0.000000586 -0.000000591 31 6 -0.000000491 0.000001061 -0.000000121 32 1 0.000000140 -0.000001089 -0.000001749 33 1 0.000000142 -0.000001143 0.000001233 34 1 0.000000297 -0.000001992 0.000000732 35 1 -0.000000253 0.000001673 -0.000002101 36 1 -0.000000199 0.000001334 -0.000002425 37 1 -0.000000098 0.000000550 -0.000003453 38 1 -0.000000138 0.000001368 0.000001434 39 1 -0.000000367 0.000002612 0.000000500 40 1 0.000000135 -0.000001022 -0.000000358 41 1 -0.000000443 0.000003211 0.000000512 42 1 0.000000303 -0.000002277 0.000002702 43 1 0.000000465 -0.000003323 -0.000001660 44 1 -0.000000124 0.000001235 0.000004969 45 1 0.000000281 -0.000002297 -0.000001795 46 1 -0.000000207 0.000001303 -0.000000235 47 1 0.000000124 -0.000001307 -0.000001362 48 1 -0.000000335 0.000002286 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000081 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 29 55 57 85 DE= -1.14D-11 DEPred=-1.23D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00280 0.00393 0.00460 0.00496 Eigenvalues --- 0.00664 0.00962 0.01149 0.01497 0.01646 Eigenvalues --- 0.01712 0.01886 0.02049 0.02077 0.02099 Eigenvalues --- 0.02126 0.02151 0.02186 0.02196 0.02203 Eigenvalues --- 0.02213 0.02219 0.02225 0.02254 0.02272 Eigenvalues --- 0.02277 0.02284 0.02314 0.02350 0.02470 Eigenvalues --- 0.02551 0.02794 0.03069 0.03744 0.03961 Eigenvalues --- 0.05002 0.05216 0.05545 0.05574 0.05626 Eigenvalues --- 0.05710 0.05892 0.06484 0.06692 0.07316 Eigenvalues --- 0.07938 0.08269 0.08465 0.09379 0.12351 Eigenvalues --- 0.13493 0.14294 0.15116 0.15849 0.15925 Eigenvalues --- 0.15988 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16072 0.16084 0.16142 0.16328 0.16830 Eigenvalues --- 0.17821 0.19116 0.20985 0.21782 0.22343 Eigenvalues --- 0.22708 0.22888 0.23187 0.23902 0.24082 Eigenvalues --- 0.24160 0.24570 0.24758 0.24953 0.25151 Eigenvalues --- 0.25225 0.25793 0.25996 0.26833 0.27447 Eigenvalues --- 0.28314 0.29712 0.29812 0.31179 0.32138 Eigenvalues --- 0.32568 0.33173 0.33874 0.34466 0.34546 Eigenvalues --- 0.34625 0.34690 0.34825 0.34875 0.35227 Eigenvalues --- 0.35483 0.35519 0.35544 0.35629 0.35669 Eigenvalues --- 0.35719 0.35824 0.36006 0.36049 0.36663 Eigenvalues --- 0.36948 0.40627 0.41792 0.42145 0.42729 Eigenvalues --- 0.43091 0.43520 0.44531 0.45873 0.46313 Eigenvalues --- 0.46569 0.46919 0.47463 0.47658 0.47906 Eigenvalues --- 0.47933 0.49685 0.50216 0.51201 0.51604 Eigenvalues --- 0.52462 0.53520 0.54762 0.56035 0.61260 Eigenvalues --- 0.63770 0.67330 1.28563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.41861996D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50413 0.49587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 -0.00000 0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83763 0.00000 0.00000 0.00001 0.00001 -2.83762 D6 -0.75215 0.00000 0.00000 0.00001 0.00001 -0.75214 D7 1.36227 -0.00000 0.00000 0.00000 0.00001 1.36228 D8 3.03667 -0.00000 -0.00000 -0.00000 -0.00001 3.03666 D9 0.01063 -0.00000 0.00000 -0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 -0.00000 -0.00001 -1.03001 D11 1.05495 -0.00000 -0.00000 -0.00000 -0.00001 1.05495 D12 3.11939 -0.00000 -0.00000 -0.00000 -0.00001 3.11938 D13 1.96928 -0.00000 -0.00001 -0.00001 -0.00001 1.96927 D14 -2.22895 -0.00000 -0.00001 -0.00001 -0.00001 -2.22896 D15 -0.16451 -0.00000 -0.00001 -0.00001 -0.00001 -0.16453 D16 -0.01686 0.00000 -0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D18 -3.02802 0.00000 0.00000 0.00000 0.00001 -3.02801 D19 0.11924 -0.00000 0.00000 0.00000 0.00001 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 -0.00000 -0.00000 -0.00000 -3.12656 D24 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D25 3.13483 0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 -0.00000 -0.00000 -0.00001 -0.91328 D31 1.25625 -0.00000 -0.00000 -0.00000 -0.00001 1.25624 D32 -2.98096 -0.00000 -0.00000 -0.00000 -0.00001 -2.98097 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00001 -2.98384 D34 -0.81430 -0.00000 -0.00000 -0.00000 -0.00001 -0.81431 D35 1.23167 -0.00000 -0.00000 -0.00000 -0.00001 1.23167 D36 1.18259 -0.00000 -0.00000 -0.00000 -0.00001 1.18259 D37 -2.93106 -0.00000 -0.00000 -0.00000 -0.00001 -2.93107 D38 -0.88509 -0.00000 -0.00000 -0.00000 -0.00001 -0.88509 D39 1.23355 0.00000 -0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 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-3.12345 -0.00000 -0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 -0.00000 -0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93023 -0.00000 -0.00000 -0.00001 -0.00001 1.93022 D64 -1.21959 -0.00000 -0.00000 -0.00001 -0.00001 -1.21960 D65 -2.17299 -0.00000 -0.00000 -0.00001 -0.00001 -2.17300 D66 0.96038 -0.00000 -0.00000 -0.00001 -0.00001 0.96037 D67 -0.10468 -0.00000 -0.00000 -0.00001 -0.00001 -0.10469 D68 3.02869 -0.00000 -0.00000 -0.00001 -0.00001 3.02867 D69 -0.00295 -0.00000 -0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 -0.00000 -0.00000 -0.00000 3.13221 D71 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 0.00000 -0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 -0.00000 0.00000 0.00000 0.00396 D89 -2.92875 -0.00000 -0.00000 0.00000 0.00000 -2.92874 D90 0.21456 -0.00000 -0.00000 0.00000 0.00000 0.21456 D91 0.22794 -0.00000 -0.00000 0.00000 0.00000 0.22794 D92 -2.91194 -0.00000 -0.00000 0.00000 0.00000 -2.91194 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 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 0.000017 0.000004 NO Predicted change in Energy=-2.536340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710294 2.595256 2 9 0 -3.549845 -0.978298 1.772305 3 9 0 -6.993170 -0.952016 -1.392082 4 8 0 -0.814878 0.230144 -1.271317 5 7 0 -2.110137 2.017346 0.699281 6 7 0 1.553258 -1.056706 0.251087 7 7 0 -1.842841 2.724460 -0.423124 8 7 0 -3.649976 3.570776 0.627792 9 7 0 8.624565 1.003933 -1.667059 10 6 0 -1.512286 -0.225082 -0.138750 11 6 0 -0.879967 -1.585504 0.283926 12 6 0 -1.358454 0.815104 0.998590 13 6 0 -2.998291 -0.432513 -0.467530 14 6 0 -0.816987 -2.562761 -0.894357 15 6 0 0.486866 -1.414881 0.895936 16 6 0 -3.943201 -0.794345 0.490831 17 6 0 -3.470586 -0.256744 -1.768121 18 6 0 2.655291 -0.987974 1.077172 19 6 0 -5.286948 -0.974785 0.214071 20 6 0 -4.810321 -0.427830 -2.099028 21 6 0 -3.193830 2.528130 1.301923 22 6 0 2.412473 -1.306104 2.384753 23 6 0 -5.696806 -0.783868 -1.096176 24 6 0 3.949642 -0.574728 0.501314 25 6 0 -2.793083 3.643560 -0.419494 26 6 0 5.148114 -0.723063 1.210061 27 6 0 3.984008 -0.018844 -0.783184 28 6 0 6.352232 -0.316771 0.658004 29 6 0 5.183049 0.388914 -1.346203 30 6 0 6.372938 0.242726 -0.624817 31 6 0 7.618217 0.663537 -1.201755 32 1 0 -1.533990 -2.002957 1.054628 33 1 0 -0.303052 1.077074 1.095257 34 1 0 -1.721766 0.427218 1.949185 35 1 0 -0.154808 -2.176393 -1.669815 36 1 0 -1.811682 -2.712783 -1.320771 37 1 0 -0.436228 -3.529533 -0.556773 38 1 0 -1.005259 1.178607 -1.369846 39 1 0 -2.756039 0.015045 -2.535240 40 1 0 -5.984593 -1.252149 0.993803 41 1 0 -5.164877 -0.288991 -3.112986 42 1 0 -3.601911 2.117662 2.214145 43 1 0 3.096824 -1.312745 3.220015 44 1 0 -2.862597 4.390586 -1.196817 45 1 0 5.149716 -1.170793 2.197718 46 1 0 3.056728 0.090580 -1.332957 47 1 0 7.276201 -0.436239 1.212151 48 1 0 5.202026 0.821109 -2.340230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603172 4.266616 6.291531 0.000000 5 N 5.071038 3.492567 6.085632 2.958892 0.000000 6 N 2.560267 5.325590 8.703585 3.095443 4.803242 7 N 5.961654 4.630788 6.401659 2.828030 1.353237 8 N 7.154693 4.691909 5.975992 4.775376 2.188460 9 N 9.349835 12.805262 15.742141 9.479370 11.039040 10 C 3.851520 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116444 6.370366 2.391567 3.829669 12 C 3.661388 2.935494 6.370875 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855184 14 C 3.922276 4.134021 6.402146 2.818230 5.018895 15 C 1.745966 4.153753 7.835828 3.016227 4.308512 16 C 5.231399 1.353049 3.587831 3.733785 3.362913 17 C 6.247529 3.614075 3.610181 2.745297 3.620826 18 C 2.535069 6.243959 9.959483 4.363633 5.646597 19 C 6.538403 2.333588 2.343382 4.863912 4.390946 20 C 7.394975 4.108410 2.353587 4.132989 4.593518 21 C 5.937407 3.555706 5.814126 4.190670 1.341071 22 C 1.716224 6.002648 10.141793 5.112993 5.860045 23 C 7.493173 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617125 11.111815 5.146911 6.593858 25 C 7.096596 5.170904 6.301268 4.036126 2.088695 26 C 4.708262 8.719849 12.419112 6.528638 7.775149 27 C 4.968188 8.013115 11.033585 4.830070 6.594116 28 C 6.082093 9.986512 13.516883 7.442370 8.778468 29 C 6.286818 9.373249 12.249918 6.000496 7.747667 30 C 6.761085 10.280988 13.441314 7.216843 8.767272 31 C 8.192489 11.673314 14.701662 8.444511 10.004379 32 H 2.777006 2.372479 6.074003 3.303616 4.076892 33 H 3.338406 3.901873 7.420359 2.565137 2.075202 34 H 3.336901 2.312712 6.391717 3.351554 2.059515 35 H 4.386461 4.980954 6.952656 2.527036 5.198401 36 H 4.789864 3.949274 5.472951 3.107552 5.152068 37 H 3.830243 4.650593 7.094704 3.845662 5.928533 38 H 5.213096 4.582605 6.355715 0.972386 2.491089 39 H 6.453392 4.491303 4.493917 2.326343 3.858565 40 H 6.945158 2.570809 2.607634 5.835573 5.078164 41 H 8.347631 5.191295 2.596876 4.752235 5.402223 42 H 5.814301 3.127763 5.824811 4.845484 2.128442 43 H 2.453390 6.810722 11.099980 6.152559 6.675032 44 H 8.044145 6.173566 6.755971 4.637670 3.129481 45 H 4.442691 8.712083 12.664288 7.040825 8.069387 46 H 4.894773 7.377802 10.104006 3.874611 5.876981 47 H 6.784171 10.854072 14.514234 8.489832 9.715269 48 H 7.107576 9.835957 12.359844 6.139621 8.008579 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973459 2.255307 0.000000 9 N 7.611104 10.680552 12.748309 0.000000 10 C 3.200177 2.981599 4.423329 10.324823 0.000000 11 C 2.490239 4.472453 5.863311 10.042293 1.558599 12 C 3.541257 2.429309 3.603095 10.334506 1.548933 13 C 4.650013 3.362070 4.201279 11.772554 1.536012 14 C 3.032871 5.406399 6.925536 10.122316 2.553258 15 C 1.296654 4.929665 6.483990 8.868019 2.546135 16 C 5.507937 4.198669 4.377102 12.877851 2.574836 17 C 5.473221 3.653238 4.519124 12.161094 2.547703 18 C 1.378992 6.022147 7.793621 6.865183 4.407853 19 C 6.840797 5.094340 4.849017 14.176889 3.864532 20 C 6.812757 4.642362 4.977027 13.517866 3.841982 21 C 6.040708 2.199888 1.322737 12.280574 3.533172 22 C 2.313651 6.499025 7.976475 7.768111 4.789615 23 C 7.379227 5.254941 5.111213 14.443816 4.328870 24 C 2.457148 6.729940 8.657678 5.389705 5.510408 25 C 6.436836 1.322013 1.355127 11.785022 4.084807 26 C 3.735497 7.964055 9.807266 4.831774 6.813825 27 C 2.838207 6.450390 8.553007 4.833434 5.537786 28 C 4.872703 8.807789 10.731174 3.509085 7.905306 29 C 4.220964 7.461232 9.593915 3.510731 6.830991 30 C 5.068041 8.584795 10.635024 2.595290 7.914029 31 C 6.469445 9.714180 11.780129 1.159790 9.235026 32 H 3.327487 4.962622 5.977130 10.938245 2.141369 33 H 2.951529 2.718513 4.199877 9.345485 2.163476 34 H 3.976348 3.304517 3.917401 10.975263 2.197465 35 H 2.803757 5.331234 7.108104 9.337659 2.827458 36 H 4.066467 5.510930 6.830763 11.083734 2.770463 37 H 3.274991 6.411619 7.883258 10.192302 3.500292 38 H 3.764313 1.996870 4.087487 9.635993 1.934687 39 H 5.242357 3.554700 4.842221 11.456430 2.710672 40 H 7.576875 5.913985 5.370755 15.019907 4.726423 41 H 7.552464 5.229930 5.584455 13.925196 4.710795 42 H 6.364431 3.227649 2.151829 12.875980 3.923149 43 H 3.355993 7.346549 8.722827 7.733460 5.805877 44 H 7.160251 2.101066 2.149709 11.985218 4.924148 45 H 4.091075 8.422450 10.118385 5.633872 7.122901 46 H 2.466958 5.636568 7.806162 5.652137 4.733039 47 H 5.836155 9.788824 11.652424 3.490276 8.894213 48 H 4.853310 7.545077 9.732818 3.492902 7.143040 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896304 3.869160 2.494556 0.000000 16 C 3.170512 3.086919 1.393641 3.849579 4.491622 17 C 3.561995 3.642067 1.394810 3.622536 4.909165 18 C 3.672102 4.400842 5.887073 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871431 5.830571 20 C 4.739869 4.801615 2.438290 4.685710 6.164760 21 C 4.828278 2.528849 3.454650 6.032430 5.409222 22 C 3.915571 4.543221 6.178595 4.770866 2.436467 23 C 5.074371 5.076028 2.792961 5.197868 6.527211 24 C 4.939033 5.509519 7.016599 5.349853 3.585025 25 C 5.612301 3.474088 4.081518 6.530611 6.170595 26 C 6.159488 6.689253 8.322418 6.587526 4.722767 27 C 5.220287 5.693161 7.001661 5.434467 4.122907 28 C 7.352164 7.800757 9.418731 7.671506 5.972016 29 C 6.581474 6.962108 8.269288 6.702013 5.507721 30 C 7.534777 7.920699 9.396840 7.722592 6.301285 31 C 8.915411 9.243652 10.698161 9.036380 7.718568 32 H 1.093615 2.824079 2.632002 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179844 2.621744 34 H 2.744588 1.089074 2.865164 4.224255 3.062795 35 H 2.166128 4.185475 3.545702 1.090457 2.752221 36 H 2.171153 4.246273 2.708448 1.092591 3.446979 37 H 2.164007 4.705903 4.020406 1.092515 2.726576 38 H 3.223502 2.422059 2.716994 3.776158 3.753183 39 H 3.745544 3.883464 2.129417 3.619048 4.932959 40 H 5.164520 5.067023 3.424223 5.655706 6.474245 41 H 5.619646 5.710775 3.422446 5.384840 7.020063 42 H 4.984793 2.864844 3.749551 6.270961 5.561891 43 H 4.950746 5.414053 7.177968 5.814509 3.496235 44 H 6.468158 4.457166 4.879811 7.254312 7.021535 45 H 6.339689 6.909267 8.604569 6.862947 4.847307 46 H 4.573962 5.045283 6.138879 4.715745 3.720022 47 H 8.288877 8.727470 10.410885 8.628972 6.866790 48 H 7.047596 7.361226 8.504338 7.054760 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793877 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501181 4.154189 6.828303 4.223148 4.787192 22 C 6.651573 7.277218 1.367456 8.006417 8.546602 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895905 7.766031 1.475713 9.249711 9.138945 25 C 4.674021 4.182126 7.305881 5.286765 4.844203 26 C 9.119999 9.130663 2.510379 10.485508 10.497984 27 C 8.066298 7.523142 2.483068 9.373311 8.901625 28 C 10.307860 10.118174 3.780686 11.666215 11.498528 29 C 9.384201 8.687939 3.762729 10.673095 10.054912 30 C 10.427987 9.922276 4.269928 11.753255 11.299921 31 C 11.775256 11.141330 5.705404 13.085563 12.508586 32 H 2.753708 3.842860 4.310542 3.981001 4.812578 33 H 4.137418 4.473396 3.607845 5.461303 5.725702 34 H 2.924686 4.164678 4.682072 4.205563 5.163168 35 H 4.574972 3.832636 4.105476 5.597477 4.991543 36 H 3.392002 2.997367 5.355273 4.177780 3.849484 37 H 4.569200 4.624483 4.322822 5.536283 5.579588 38 H 3.998270 2.880397 4.907301 5.047648 4.194143 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644325 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400893 4.638264 7.077447 4.050046 5.152013 43 H 7.568298 8.314296 2.211832 8.912775 9.570696 44 H 5.558720 4.721622 8.034116 6.054361 5.274916 45 H 9.259391 9.532731 2.740657 10.625311 10.872734 46 H 7.287544 6.551017 2.670797 8.552498 7.921241 47 H 11.248268 11.153819 4.655689 12.614235 12.531879 48 H 9.708747 8.758040 4.630041 10.943869 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794277 8.840249 0.000000 24 C 7.829298 2.538729 9.780066 0.000000 25 C 2.089990 7.711082 5.337755 8.006634 0.000000 26 C 8.953588 3.033739 11.087593 1.400236 9.207902 27 C 7.896588 3.763321 9.716038 1.400044 7.711967 28 C 9.981754 4.413858 12.185017 2.421473 10.024072 29 C 9.042174 4.946637 10.945738 2.421408 8.664305 30 C 10.022896 5.209767 12.122491 2.794416 9.778740 31 C 11.253687 6.621352 13.393878 4.229915 10.857607 32 H 4.831871 4.222488 4.841608 5.693524 5.970051 33 H 3.241122 3.836198 6.112124 4.600720 3.883500 34 H 2.645705 4.504004 5.151883 5.938442 4.135604 35 H 6.340301 4.877279 5.742990 4.911786 6.511195 36 H 6.021297 5.792507 4.343425 6.409691 6.494501 37 H 6.910456 4.659539 5.958466 5.393170 7.551615 38 H 3.708019 5.652583 5.092820 5.579110 3.189903 39 H 4.607719 7.257085 3.370056 7.384758 4.200461 40 H 4.708907 8.511661 2.161045 9.969478 6.012580 41 H 5.595768 9.416787 2.143682 9.809143 5.324028 42 H 1.080353 6.922723 4.875005 8.198092 3.149384 43 H 7.616018 1.079835 9.810053 2.943349 8.514810 44 H 3.134032 8.550221 5.900664 8.599105 1.080329 45 H 9.170564 2.746960 11.342243 2.161771 9.649655 46 H 7.207893 4.023327 8.800289 2.145806 6.904953 47 H 10.881962 5.078141 13.181356 3.404477 10.986242 48 H 9.309651 5.884905 11.086395 3.404585 8.693516 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145125 8.074220 7.523539 8.389465 33 H 5.741854 4.807126 6.813722 6.044137 6.944323 34 H 7.004620 6.341976 8.210366 7.650981 8.496102 35 H 6.206999 4.750887 7.156710 5.931125 7.039575 36 H 7.668303 6.413761 8.735326 7.651630 8.729684 37 H 6.494833 5.649309 7.607937 6.895919 7.784555 38 H 6.938031 5.164383 7.776954 6.238536 7.474539 39 H 8.777683 6.964128 9.657511 8.036336 9.329511 40 H 11.147371 10.200575 12.376791 11.527573 12.552416 41 H 11.190842 9.444737 12.118785 10.519537 11.815028 42 H 9.254234 8.431773 10.364990 9.635360 10.539103 43 H 2.931797 4.299637 4.260698 5.300785 5.285371 44 H 9.803773 8.154150 10.512500 8.987108 10.140366 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257952 3.317145 0.000000 34 H 9.859997 2.596390 1.778836 0.000000 35 H 8.288799 3.058564 4.272311 4.725601 0.000000 36 H 10.016821 2.494691 4.740904 4.534347 1.776170 37 H 9.103402 2.476313 4.895689 4.856780 1.774556 38 H 8.640480 4.034845 2.565177 3.477633 3.474086 39 H 10.479691 4.295682 4.508387 4.620571 3.509668 40 H 13.911390 4.513899 6.141293 4.680249 6.475762 41 H 12.960232 5.787057 6.573643 6.163891 5.544892 42 H 11.818381 4.753975 3.635548 2.542194 6.738440 43 H 6.625763 5.158462 4.667440 5.278379 5.935439 44 H 11.123775 6.907358 4.773283 5.187207 7.119063 45 H 4.584177 6.831623 6.000084 7.059226 6.641311 46 H 4.599204 5.581948 4.261163 5.806874 3.945453 47 H 2.674589 8.949798 7.729739 9.069299 8.158048 48 H 2.675619 8.054459 6.494149 8.154332 6.174960 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811597 0.000000 39 H 3.131739 4.675457 2.403591 0.000000 40 H 4.990380 6.194766 6.024050 4.948079 0.000000 41 H 4.508960 6.276581 4.742869 2.495743 4.297129 42 H 6.247699 7.042041 4.524314 5.262428 4.303723 43 H 6.831711 5.626787 6.640839 8.315166 9.350500 44 H 7.181757 8.308141 3.714358 4.576908 6.810736 45 H 7.951010 6.659853 7.492056 9.290213 11.199503 46 H 5.617865 5.090031 4.205342 5.936282 9.431979 47 H 9.705049 8.495829 8.823663 10.718789 13.287666 48 H 7.919583 7.341574 6.292840 8.001160 11.855573 41 42 43 44 45 41 H 0.000000 42 H 6.050881 0.000000 43 H 10.459956 7.592926 0.000000 44 H 5.556135 4.165025 9.356874 0.000000 45 H 11.634947 9.349074 2.297739 10.327098 0.000000 46 H 8.420651 7.812072 4.764503 7.317581 4.293871 47 H 13.172279 11.218722 4.718789 11.484624 2.456186 48 H 10.454767 9.996634 6.316766 8.893071 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616400997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194960482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000380 -0.000002730 -0.000001741 2 9 0.000000242 -0.000001801 -0.000000369 3 9 -0.000000102 0.000001471 0.000000137 4 8 -0.000000150 0.000001227 0.000000513 5 7 0.000000202 -0.000000843 0.000002364 6 7 0.000000047 -0.000000223 -0.000001178 7 7 -0.000000394 0.000000301 0.000003023 8 7 0.000000260 -0.000000577 0.000004291 9 7 -0.000000289 0.000001639 -0.000000031 10 6 0.000000019 0.000000120 0.000000006 11 6 -0.000000039 -0.000000222 -0.000001423 12 6 0.000000208 -0.000001042 0.000001189 13 6 -0.000000039 0.000000544 0.000000056 14 6 -0.000000102 0.000000874 -0.000002412 15 6 0.000000149 -0.000001011 -0.000001462 16 6 -0.000000028 -0.000000452 -0.000000174 17 6 -0.000000237 0.000001726 0.000000318 18 6 0.000000103 -0.000001103 -0.000001267 19 6 0.000000094 -0.000000153 -0.000000117 20 6 -0.000000258 0.000002110 0.000000359 21 6 0.000000207 -0.000001231 0.000003270 22 6 0.000000338 -0.000002545 -0.000001599 23 6 -0.000000284 0.000001133 0.000000009 24 6 0.000000086 -0.000000569 -0.000001046 25 6 0.000000032 0.000000510 0.000004125 26 6 0.000000130 -0.000001330 -0.000001392 27 6 -0.000000109 0.000000735 -0.000000452 28 6 0.000000059 -0.000000790 -0.000000983 29 6 -0.000000313 0.000001337 -0.000000264 30 6 -0.000000149 0.000000570 -0.000000507 31 6 0.000000108 0.000001217 -0.000000425 32 1 0.000000116 -0.000001089 -0.000001721 33 1 0.000000186 -0.000001161 0.000001253 34 1 0.000000275 -0.000002017 0.000000743 35 1 -0.000000236 0.000001695 -0.000002102 36 1 -0.000000184 0.000001329 -0.000002426 37 1 -0.000000094 0.000000541 -0.000003442 38 1 -0.000000255 0.000001388 0.000001405 39 1 -0.000000336 0.000002540 0.000000484 40 1 0.000000110 -0.000000956 -0.000000360 41 1 -0.000000429 0.000003162 0.000000514 42 1 0.000000370 -0.000002266 0.000002790 43 1 0.000000426 -0.000003334 -0.000001680 44 1 -0.000000142 0.000001218 0.000004959 45 1 0.000000310 -0.000002324 -0.000001836 46 1 -0.000000191 0.000001323 -0.000000227 47 1 0.000000198 -0.000001317 -0.000001380 48 1 -0.000000299 0.000002378 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001366 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 0.000000107 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 29 57 65 86 DE= -4.55D-13 DEPred=-2.54D-11 R= 1.79D-02 Trust test= 1.79D-02 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00212 0.00283 0.00424 0.00476 Eigenvalues --- 0.00631 0.00951 0.01151 0.01478 0.01657 Eigenvalues --- 0.01715 0.01874 0.02035 0.02072 0.02100 Eigenvalues --- 0.02132 0.02152 0.02186 0.02197 0.02202 Eigenvalues --- 0.02210 0.02217 0.02224 0.02252 0.02267 Eigenvalues --- 0.02278 0.02283 0.02315 0.02381 0.02487 Eigenvalues --- 0.02569 0.02786 0.03173 0.03741 0.03987 Eigenvalues --- 0.04986 0.04996 0.05504 0.05557 0.05628 Eigenvalues --- 0.05720 0.05841 0.06381 0.06660 0.07346 Eigenvalues --- 0.08054 0.08268 0.08427 0.09426 0.12147 Eigenvalues --- 0.13000 0.13652 0.15080 0.15856 0.15923 Eigenvalues --- 0.15985 0.15998 0.16003 0.16005 0.16015 Eigenvalues --- 0.16038 0.16077 0.16139 0.16277 0.17012 Eigenvalues --- 0.17936 0.18982 0.21068 0.21288 0.22227 Eigenvalues --- 0.22612 0.22779 0.22965 0.23821 0.24116 Eigenvalues --- 0.24147 0.24445 0.24754 0.24935 0.25162 Eigenvalues --- 0.25249 0.25803 0.26007 0.26868 0.27135 Eigenvalues --- 0.27796 0.29362 0.29911 0.31326 0.32215 Eigenvalues --- 0.32440 0.33124 0.33844 0.34463 0.34521 Eigenvalues --- 0.34648 0.34686 0.34838 0.34900 0.35342 Eigenvalues --- 0.35475 0.35538 0.35547 0.35624 0.35673 Eigenvalues --- 0.35742 0.35816 0.36020 0.36053 0.36507 Eigenvalues --- 0.37209 0.40173 0.41874 0.42062 0.42739 Eigenvalues --- 0.43202 0.43734 0.44350 0.45781 0.46268 Eigenvalues --- 0.46543 0.46696 0.47553 0.47648 0.47920 Eigenvalues --- 0.47989 0.49007 0.50043 0.51351 0.51788 Eigenvalues --- 0.52553 0.53626 0.54784 0.56142 0.60880 Eigenvalues --- 0.63886 0.66945 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.23199124D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39416 0.60584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94830 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.938234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710313 2.595252 2 9 0 -3.549843 -0.978283 1.772309 3 9 0 -6.993174 -0.952004 -1.392071 4 8 0 -0.814878 0.230133 -1.271325 5 7 0 -2.110125 2.017343 0.699274 6 7 0 1.553255 -1.056711 0.251086 7 7 0 -1.842836 2.724454 -0.423135 8 7 0 -3.649958 3.570780 0.627793 9 7 0 8.624556 1.003960 -1.667048 10 6 0 -1.512284 -0.225087 -0.138755 11 6 0 -0.879969 -1.585511 0.283923 12 6 0 -1.358444 0.815101 0.998582 13 6 0 -2.998290 -0.432514 -0.467530 14 6 0 -0.816990 -2.562770 -0.894360 15 6 0 0.486864 -1.414891 0.895933 16 6 0 -3.943201 -0.794335 0.490835 17 6 0 -3.470587 -0.256752 -1.768122 18 6 0 2.655288 -0.987982 1.077172 19 6 0 -5.286949 -0.974770 0.214079 20 6 0 -4.810324 -0.427834 -2.099025 21 6 0 -3.193812 2.528134 1.301924 22 6 0 2.412470 -1.306120 2.384751 23 6 0 -5.696809 -0.783860 -1.096168 24 6 0 3.949638 -0.574729 0.501316 25 6 0 -2.793073 3.643558 -0.419499 26 6 0 5.148111 -0.723062 1.210062 27 6 0 3.984002 -0.018839 -0.783180 28 6 0 6.352227 -0.316764 0.658008 29 6 0 5.183042 0.388926 -1.346197 30 6 0 6.372931 0.242739 -0.624811 31 6 0 7.618209 0.663558 -1.201746 32 1 0 -1.533994 -2.002961 1.054624 33 1 0 -0.303041 1.077068 1.095243 34 1 0 -1.721753 0.427217 1.949180 35 1 0 -0.154809 -2.176403 -1.669817 36 1 0 -1.811686 -2.712788 -1.320775 37 1 0 -0.436235 -3.529542 -0.556774 38 1 0 -1.005260 1.178595 -1.369858 39 1 0 -2.756041 0.015029 -2.535244 40 1 0 -5.984594 -1.252125 0.993813 41 1 0 -5.164882 -0.289001 -3.112983 42 1 0 -3.601887 2.117670 2.214149 43 1 0 3.096822 -1.312763 3.220013 44 1 0 -2.862591 4.390582 -1.196824 45 1 0 5.149713 -1.170797 2.197718 46 1 0 3.056722 0.090583 -1.332953 47 1 0 7.276196 -0.436230 1.212154 48 1 0 5.202017 0.821125 -2.340222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603178 4.266616 6.291531 0.000000 5 N 5.071043 3.492559 6.085631 2.958893 0.000000 6 N 2.560267 5.325587 8.703584 3.095442 4.803232 7 N 5.961663 4.630778 6.401653 2.828031 1.353237 8 N 7.154696 4.691899 5.975995 4.775379 2.188460 9 N 9.349836 12.805251 15.742137 9.479363 11.039013 10 C 3.851524 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116448 6.370366 2.391567 3.829668 12 C 3.661393 2.935491 6.370876 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922273 4.134030 6.402150 2.818228 5.018895 15 C 1.745966 4.153753 7.835827 3.016230 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362908 17 C 6.247529 3.614075 3.610181 2.745297 3.620830 18 C 2.535069 6.243954 9.959482 4.363633 5.646588 19 C 6.538402 2.333588 2.343382 4.863911 4.390942 20 C 7.394973 4.108410 2.353587 4.132988 4.593521 21 C 5.937409 3.555697 5.814131 4.190673 1.341070 22 C 1.716224 6.002644 10.141791 5.112997 5.860043 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982661 7.617119 11.111813 5.146909 6.593843 25 C 7.096603 5.170894 6.301264 4.036129 2.088695 26 C 4.708263 8.719842 12.419110 6.528637 7.775135 27 C 4.968188 8.013106 11.033582 4.830065 6.594096 28 C 6.082094 9.986504 13.516881 7.442366 8.778449 29 C 6.286818 9.373239 12.249915 6.000489 7.747643 30 C 6.761085 10.280978 13.441311 7.216837 8.767249 31 C 8.192489 11.673304 14.701658 8.444504 10.004354 32 H 2.777006 2.372485 6.074000 3.303616 4.076892 33 H 3.338416 3.901872 7.420360 2.565136 2.075202 34 H 3.336901 2.312709 6.391720 3.351554 2.059514 35 H 4.386458 4.980962 6.952663 2.527035 5.198400 36 H 4.789862 3.949287 5.472958 3.107548 5.152069 37 H 3.830237 4.650603 7.094708 3.845661 5.928533 38 H 5.213106 4.582602 6.355710 0.972386 2.491091 39 H 6.453392 4.491303 4.493917 2.326343 3.858571 40 H 6.945157 2.570809 2.607633 5.835573 5.078158 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814298 3.127755 5.824821 4.845487 2.128442 43 H 2.453390 6.810717 11.099976 6.152564 6.675030 44 H 8.044153 6.173555 6.755965 4.637673 3.129481 45 H 4.442692 8.712079 12.664287 7.040825 8.069376 46 H 4.894773 7.377792 10.104003 3.874604 5.876960 47 H 6.784172 10.854064 14.514232 8.489829 9.715251 48 H 7.107576 9.835946 12.359841 6.139613 8.008552 6 7 8 9 10 6 N 0.000000 7 N 5.126911 0.000000 8 N 6.973450 2.255307 0.000000 9 N 7.611104 10.680529 12.748276 0.000000 10 C 3.200173 2.981599 4.423331 10.324813 0.000000 11 C 2.490238 4.472453 5.863311 10.042293 1.558599 12 C 3.541246 2.429310 3.603095 10.334483 1.548933 13 C 4.650011 3.362066 4.201281 11.772547 1.536012 14 C 3.032873 5.406398 6.925539 10.122322 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507935 4.198661 4.377097 12.877843 2.574836 17 C 5.473219 3.653238 4.519135 12.161090 2.547703 18 C 1.378992 6.022144 7.793611 6.865183 4.407851 19 C 6.840795 5.094332 4.849013 14.176882 3.864532 20 C 6.812756 4.642360 4.977037 13.517863 3.841982 21 C 6.040697 2.199887 1.322737 12.280542 3.533174 22 C 2.313651 6.499029 7.976471 7.768111 4.789615 23 C 7.379226 5.254936 5.111216 14.443812 4.328870 24 C 2.457148 6.729931 8.657662 5.389705 5.510403 25 C 6.436831 1.322013 1.355127 11.784995 4.084808 26 C 3.735498 7.964046 9.807249 4.831774 6.813820 27 C 2.838207 6.450375 8.552985 4.833434 5.537778 28 C 4.872703 8.807777 10.731151 3.509085 7.905300 29 C 4.220963 7.461212 9.593889 3.510731 6.830982 30 C 5.068041 8.584777 10.634997 2.595290 7.914021 31 C 6.469445 9.714159 11.780099 1.159790 9.235017 32 H 3.327487 4.962621 5.977130 10.938246 2.141369 33 H 2.951516 2.718515 4.199877 9.345458 2.163476 34 H 3.976335 3.304517 3.917400 10.975237 2.197464 35 H 2.803758 5.331234 7.108108 9.337664 2.827459 36 H 4.066468 5.510928 6.830768 11.083739 2.770464 37 H 3.274996 6.411618 7.883260 10.192315 3.500292 38 H 3.764314 1.996872 4.087491 9.635984 1.934687 39 H 5.242356 3.554705 4.842236 11.456428 2.710672 40 H 7.576873 5.913974 5.370746 15.019899 4.726423 41 H 7.552463 5.229931 5.584470 13.925195 4.710794 42 H 6.364417 3.227649 2.151829 12.875945 3.923151 43 H 3.355993 7.346555 8.722823 7.733461 5.805878 44 H 7.160247 2.101066 2.149709 11.985193 4.924149 45 H 4.091076 8.422446 10.118371 5.633872 7.122899 46 H 2.466957 5.636551 7.806141 5.652137 4.733030 47 H 5.836155 9.788812 11.652401 3.490276 8.894208 48 H 4.853310 7.545054 9.732789 3.492902 7.143029 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849586 4.491621 17 C 3.561992 3.642069 1.394810 3.622534 4.909164 18 C 3.672102 4.400833 5.887071 4.292274 2.217468 19 C 4.449647 4.387737 2.448794 4.871438 5.830570 20 C 4.739867 4.801617 2.438290 4.685710 6.164758 21 C 4.828278 2.528849 3.454654 6.032433 5.409219 22 C 3.915571 4.543218 6.178594 4.770865 2.436467 23 C 5.074371 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509504 7.016595 5.349856 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159488 6.689239 8.322415 6.587530 4.722767 27 C 5.220286 5.693142 7.001655 5.434471 4.122907 28 C 7.352164 7.800740 9.418726 7.671510 5.972016 29 C 6.581473 6.962086 8.269281 6.702018 5.507721 30 C 7.534776 7.920679 9.396834 7.722597 6.301285 31 C 8.915411 9.243630 10.698154 9.036385 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062789 35 H 2.166128 4.185473 3.545706 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776156 3.753187 39 H 3.745540 3.883467 2.129417 3.619041 4.932958 40 H 5.164522 5.067022 3.424223 5.655716 6.474244 41 H 5.619643 5.710777 3.422446 5.384837 7.020061 42 H 4.984793 2.864843 3.749556 6.270964 5.561885 43 H 4.950746 5.414051 7.177967 5.814508 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021538 45 H 6.339690 6.909256 8.604567 6.862950 4.847308 46 H 4.573960 5.045262 6.138873 4.715749 3.720021 47 H 8.288878 8.727454 10.410880 8.628977 6.866790 48 H 7.047595 7.361202 8.504330 7.054765 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793876 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501179 4.154199 6.828291 4.223147 4.787202 22 C 6.651571 7.277217 1.367456 8.006414 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766029 1.475713 9.249707 9.138943 25 C 4.674014 4.182132 7.305877 5.286757 4.844207 26 C 9.119995 9.130662 2.510380 10.485505 10.497982 27 C 8.066291 7.523139 2.483068 9.373306 8.901623 28 C 10.307854 10.118171 3.780686 11.666210 11.498526 29 C 9.384194 8.687935 3.762729 10.673089 10.054909 30 C 10.427980 9.922273 4.269928 11.753249 11.299918 31 C 11.775248 11.141326 5.705404 13.085556 12.508584 32 H 2.753708 3.842855 4.310543 3.981000 4.812573 33 H 4.137417 4.473397 3.607834 5.461303 5.725703 34 H 2.924686 4.164681 4.682059 4.205564 5.163171 35 H 4.574980 3.832638 4.105477 5.597486 4.991546 36 H 3.392012 2.997364 5.355274 4.177791 3.849483 37 H 4.569207 4.624480 4.322825 5.536290 5.579586 38 H 3.998266 2.880395 4.907303 5.047643 4.194140 39 H 3.349861 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400894 4.638275 7.077431 4.050049 5.152027 43 H 7.568295 8.314296 2.211832 8.912771 9.570695 44 H 5.558712 4.721626 8.034114 6.054351 5.274919 45 H 9.259388 9.532730 2.740657 10.625308 10.872733 46 H 7.287537 6.551013 2.670796 8.552492 7.921239 47 H 11.248263 11.153816 4.655689 12.614230 12.531877 48 H 9.708739 8.758036 4.630041 10.943862 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794283 8.840247 0.000000 24 C 7.829279 2.538729 9.780063 0.000000 25 C 2.089990 7.711084 5.337752 8.006623 0.000000 26 C 8.953568 3.033740 11.087591 1.400236 9.207891 27 C 7.896565 3.763321 9.716034 1.400044 7.711950 28 C 9.981730 4.413859 12.185014 2.421473 10.024056 29 C 9.042147 4.946637 10.945734 2.421408 8.664283 30 C 10.022869 5.209767 12.122487 2.794416 9.778720 31 C 11.253657 6.621352 13.393874 4.229915 10.857583 32 H 4.831871 4.222488 4.841605 5.693525 5.970051 33 H 3.241121 3.836198 6.112125 4.600702 3.883501 34 H 2.645704 4.503996 5.151885 5.938424 4.135604 35 H 6.340304 4.877277 5.742997 4.911788 6.511197 36 H 6.021303 5.792506 4.343431 6.409693 6.494503 37 H 6.910458 4.659538 5.958469 5.393176 7.551616 38 H 3.708022 5.652590 5.092815 5.579109 3.189906 39 H 4.607732 7.257085 3.370056 7.384757 4.200473 40 H 4.708902 8.511658 2.161045 9.969473 6.012569 41 H 5.595781 9.416787 2.143682 9.809142 5.324035 42 H 1.080353 6.922711 4.875015 8.198070 3.149385 43 H 7.616011 1.079835 9.810051 2.943349 8.514813 44 H 3.134032 8.550225 5.900659 8.599096 1.080329 45 H 9.170548 2.746961 11.342242 2.161771 9.649648 46 H 7.207870 4.023327 8.800285 2.145806 6.904935 47 H 10.881939 5.078142 13.181353 3.404477 10.986226 48 H 9.309621 5.884905 11.086391 3.404585 8.693491 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805353 6.145124 8.074221 7.523539 8.389466 33 H 5.741838 4.807101 6.813702 6.044110 6.944299 34 H 7.004603 6.341955 8.210346 7.650958 8.496079 35 H 6.207001 4.750891 7.156713 5.931129 7.039579 36 H 7.668306 6.413764 8.735330 7.651633 8.729688 37 H 6.494840 5.649317 7.607946 6.895930 7.784566 38 H 6.938030 5.164376 7.776950 6.238527 7.474532 39 H 8.777682 6.964126 9.657509 8.036334 9.329508 40 H 11.147367 10.200569 12.376786 11.527567 12.552410 41 H 11.190842 9.444737 12.118784 10.519536 11.815027 42 H 9.254210 8.431748 10.364962 9.635331 10.539073 43 H 2.931797 4.299637 4.260698 5.300786 5.285372 44 H 9.803764 8.154136 10.512486 8.987089 10.140348 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257926 3.317148 0.000000 34 H 9.859973 2.596391 1.778836 0.000000 35 H 8.288804 3.058564 4.272307 4.725599 0.000000 36 H 10.016826 2.494692 4.740903 4.534349 1.776170 37 H 9.103413 2.476313 4.895687 4.856779 1.774556 38 H 8.640471 4.034845 2.565179 3.477634 3.474084 39 H 10.479688 4.295676 4.508389 4.620574 3.509665 40 H 13.911383 4.513900 6.141293 4.680249 6.475771 41 H 12.960231 5.787051 6.573645 6.163894 5.544894 42 H 11.818348 4.753975 3.635546 2.542193 6.738442 43 H 6.625764 5.158463 4.667441 5.278372 5.935437 44 H 11.123753 6.907357 4.773284 5.187207 7.119066 45 H 4.584177 6.831626 6.000073 7.059211 6.641312 46 H 4.599204 5.581946 4.261137 5.806852 3.945457 47 H 2.674588 8.949800 7.729720 9.069280 8.158051 48 H 2.675619 8.054458 6.494120 8.154307 6.174966 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131729 4.675450 2.403589 0.000000 40 H 4.990393 6.194776 6.024045 4.948079 0.000000 41 H 4.508956 6.276577 4.742865 2.495743 4.297129 42 H 6.247706 7.042043 4.524317 5.262441 4.303723 43 H 6.831711 5.626785 6.640848 8.315167 9.350495 44 H 7.181757 8.308143 3.714361 4.576919 6.810723 45 H 7.951013 6.659859 7.492058 9.290213 11.199500 46 H 5.617867 5.090040 4.205333 5.936280 9.431972 47 H 9.705053 8.495838 8.823660 10.718787 13.287661 48 H 7.919586 7.341585 6.292828 8.001157 11.855566 41 42 43 44 45 41 H 0.000000 42 H 6.050897 0.000000 43 H 10.459956 7.592913 0.000000 44 H 5.556141 4.165025 9.356879 0.000000 45 H 11.634946 9.349053 2.297740 10.327094 0.000000 46 H 8.420650 7.812048 4.764503 7.317566 4.293871 47 H 13.172278 11.218694 4.718790 11.484611 2.456186 48 H 10.454766 9.996603 6.316767 8.893047 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621328214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199887639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000348 -0.000002642 -0.000001744 2 9 0.000000247 -0.000001833 -0.000000407 3 9 -0.000000172 0.000001426 0.000000091 4 8 -0.000000172 0.000001294 0.000000445 5 7 0.000000134 -0.000000691 0.000002398 6 7 0.000000112 -0.000000340 -0.000001226 7 7 0.000000033 0.000000526 0.000003177 8 7 0.000000060 -0.000000668 0.000004212 9 7 -0.000000179 0.000001584 -0.000000106 10 6 -0.000000009 0.000000130 0.000000052 11 6 0.000000033 -0.000000336 -0.000001425 12 6 0.000000139 -0.000001030 0.000001125 13 6 -0.000000046 0.000000477 0.000000078 14 6 -0.000000139 0.000000881 -0.000002407 15 6 0.000000063 -0.000000932 -0.000001379 16 6 0.000000055 -0.000000513 -0.000000159 17 6 -0.000000269 0.000001857 0.000000309 18 6 0.000000182 -0.000001140 -0.000001258 19 6 0.000000037 -0.000000252 -0.000000177 20 6 -0.000000294 0.000002172 0.000000339 21 6 0.000000137 -0.000001354 0.000003123 22 6 0.000000325 -0.000002434 -0.000001612 23 6 -0.000000164 0.000001124 0.000000078 24 6 0.000000058 -0.000000548 -0.000001021 25 6 0.000000015 0.000000373 0.000004216 26 6 0.000000131 -0.000001299 -0.000001364 27 6 -0.000000117 0.000000759 -0.000000437 28 6 0.000000106 -0.000000744 -0.000001138 29 6 -0.000000171 0.000001312 -0.000000228 30 6 -0.000000034 0.000000563 -0.000000567 31 6 -0.000000238 0.000001159 -0.000000249 32 1 0.000000136 -0.000001087 -0.000001735 33 1 0.000000161 -0.000001141 0.000001233 34 1 0.000000271 -0.000002018 0.000000791 35 1 -0.000000243 0.000001689 -0.000002108 36 1 -0.000000200 0.000001332 -0.000002424 37 1 -0.000000095 0.000000547 -0.000003447 38 1 -0.000000178 0.000001378 0.000001447 39 1 -0.000000353 0.000002619 0.000000499 40 1 0.000000138 -0.000001029 -0.000000360 41 1 -0.000000431 0.000003206 0.000000527 42 1 0.000000307 -0.000002284 0.000002759 43 1 0.000000438 -0.000003329 -0.000001689 44 1 -0.000000125 0.000001221 0.000004984 45 1 0.000000297 -0.000002307 -0.000001819 46 1 -0.000000186 0.000001327 -0.000000235 47 1 0.000000169 -0.000001329 -0.000001369 48 1 -0.000000318 0.000002325 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001367 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 0.000000064 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 29 55 57 87 DE= -2.41D-11 DEPred=-2.94D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00081 0.00245 0.00323 0.00404 0.00473 Eigenvalues --- 0.00636 0.00942 0.01139 0.01505 0.01647 Eigenvalues --- 0.01720 0.01874 0.02053 0.02073 0.02100 Eigenvalues --- 0.02136 0.02152 0.02187 0.02195 0.02204 Eigenvalues --- 0.02210 0.02214 0.02229 0.02254 0.02271 Eigenvalues --- 0.02282 0.02284 0.02319 0.02374 0.02481 Eigenvalues --- 0.02561 0.02767 0.03181 0.03681 0.03980 Eigenvalues --- 0.04980 0.05185 0.05534 0.05576 0.05626 Eigenvalues --- 0.05720 0.05794 0.06504 0.06711 0.07100 Eigenvalues --- 0.07924 0.08229 0.08420 0.09440 0.12242 Eigenvalues --- 0.13452 0.14349 0.15044 0.15855 0.15928 Eigenvalues --- 0.15987 0.16003 0.16003 0.16007 0.16016 Eigenvalues --- 0.16076 0.16129 0.16151 0.16330 0.16775 Eigenvalues --- 0.17936 0.19031 0.20663 0.21806 0.22234 Eigenvalues --- 0.22727 0.22870 0.22984 0.23789 0.24026 Eigenvalues --- 0.24133 0.24548 0.24757 0.24934 0.25135 Eigenvalues --- 0.25166 0.25775 0.26301 0.26827 0.27557 Eigenvalues --- 0.28365 0.29777 0.29786 0.31118 0.32086 Eigenvalues --- 0.32678 0.33223 0.33842 0.34493 0.34546 Eigenvalues --- 0.34632 0.34677 0.34850 0.35036 0.35230 Eigenvalues --- 0.35484 0.35506 0.35538 0.35634 0.35664 Eigenvalues --- 0.35736 0.35863 0.35992 0.36057 0.36541 Eigenvalues --- 0.38007 0.40761 0.41818 0.42117 0.42648 Eigenvalues --- 0.42969 0.43450 0.44501 0.45896 0.46420 Eigenvalues --- 0.46556 0.46954 0.47495 0.47696 0.47898 Eigenvalues --- 0.48052 0.49596 0.50163 0.51416 0.51852 Eigenvalues --- 0.53259 0.53557 0.54729 0.56137 0.61466 Eigenvalues --- 0.63688 0.67765 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.72966359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79649 0.20351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 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-3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.652871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710282 2.595258 2 9 0 -3.549844 -0.978302 1.772304 3 9 0 -6.993169 -0.952025 -1.392082 4 8 0 -0.814880 0.230147 -1.271317 5 7 0 -2.110142 2.017348 0.699281 6 7 0 1.553259 -1.056704 0.251086 7 7 0 -1.842849 2.724461 -0.423126 8 7 0 -3.649982 3.570776 0.627792 9 7 0 8.624573 1.003920 -1.667057 10 6 0 -1.512287 -0.225080 -0.138750 11 6 0 -0.879966 -1.585500 0.283927 12 6 0 -1.358457 0.815107 0.998590 13 6 0 -2.998291 -0.432513 -0.467530 14 6 0 -0.816985 -2.562758 -0.894357 15 6 0 0.486867 -1.414875 0.895936 16 6 0 -3.943201 -0.794349 0.490831 17 6 0 -3.470587 -0.256743 -1.768121 18 6 0 2.655292 -0.987969 1.077172 19 6 0 -5.286947 -0.974792 0.214070 20 6 0 -4.810322 -0.427832 -2.099028 21 6 0 -3.193834 2.528132 1.301924 22 6 0 2.412473 -1.306094 2.384754 23 6 0 -5.696806 -0.783874 -1.096176 24 6 0 3.949644 -0.574727 0.501314 25 6 0 -2.793091 3.643560 -0.419495 26 6 0 5.148117 -0.723074 1.210057 27 6 0 3.984011 -0.018834 -0.783180 28 6 0 6.352236 -0.316786 0.658000 29 6 0 5.183053 0.388921 -1.346199 30 6 0 6.372942 0.242720 -0.624817 31 6 0 7.618223 0.663528 -1.201754 32 1 0 -1.533988 -2.002954 1.054629 33 1 0 -0.303056 1.077079 1.095257 34 1 0 -1.721769 0.427220 1.949185 35 1 0 -0.154805 -2.176390 -1.669814 36 1 0 -1.811680 -2.712780 -1.320770 37 1 0 -0.436226 -3.529530 -0.556771 38 1 0 -1.005262 1.178610 -1.369846 39 1 0 -2.756041 0.015049 -2.535239 40 1 0 -5.984592 -1.252159 0.993802 41 1 0 -5.164879 -0.288993 -3.112985 42 1 0 -3.601913 2.117665 2.214147 43 1 0 3.096824 -1.312731 3.220016 44 1 0 -2.862608 4.390584 -1.196820 45 1 0 5.149718 -1.170813 2.197710 46 1 0 3.056730 0.090598 -1.332951 47 1 0 7.276206 -0.436264 1.212144 48 1 0 5.202030 0.821121 -2.340224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603170 4.266615 6.291532 0.000000 5 N 5.071034 3.492569 6.085633 2.958892 0.000000 6 N 2.560267 5.325590 8.703585 3.095445 4.803246 7 N 5.961650 4.630788 6.401658 2.828029 1.353237 8 N 7.154688 4.691913 5.975995 4.775377 2.188461 9 N 9.349834 12.805265 15.742147 9.479377 11.039052 10 C 3.851518 2.893287 5.669159 1.405815 2.467429 11 C 2.835541 3.116441 6.370365 2.391567 3.829669 12 C 3.661384 2.935494 6.370875 2.406269 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855184 14 C 3.922278 4.134017 6.402144 2.818231 5.018895 15 C 1.745966 4.153751 7.835828 3.016227 4.308513 16 C 5.231397 1.353049 3.587831 3.733785 3.362915 17 C 6.247529 3.614075 3.610181 2.745298 3.620825 18 C 2.535068 6.243958 9.959484 4.363634 5.646600 19 C 6.538401 2.333588 2.343382 4.863912 4.390947 20 C 7.394974 4.108410 2.353587 4.132989 4.593518 21 C 5.937403 3.555711 5.814130 4.190672 1.341071 22 C 1.716224 6.002646 10.141793 5.112992 5.860045 23 C 7.493172 3.588235 1.340296 4.989200 4.892307 24 C 3.982660 7.617126 11.111817 5.146915 6.593864 25 C 7.096591 5.170906 6.301268 4.036126 2.088695 26 C 4.708261 8.719850 12.419113 6.528642 7.775161 27 C 4.968188 8.013117 11.033589 4.830074 6.594120 28 C 6.082092 9.986514 13.516886 7.442375 8.778480 29 C 6.286818 9.373251 12.249923 6.000500 7.747673 30 C 6.761084 10.280990 13.441318 7.216848 8.767283 31 C 8.192488 11.673317 14.701667 8.444517 10.004391 32 H 2.777006 2.372476 6.074002 3.303616 4.076892 33 H 3.338401 3.901873 7.420360 2.565137 2.075202 34 H 3.336897 2.312712 6.391717 3.351554 2.059515 35 H 4.386463 4.980951 6.952656 2.527038 5.198402 36 H 4.789866 3.949270 5.472949 3.107551 5.152067 37 H 3.830247 4.650588 7.094701 3.845663 5.928533 38 H 5.213093 4.582605 6.355716 0.972386 2.491089 39 H 6.453392 4.491303 4.493917 2.326344 3.858563 40 H 6.945156 2.570810 2.607633 5.835573 5.078167 41 H 8.347631 5.191295 2.596876 4.752236 5.402222 42 H 5.814296 3.127770 5.824818 4.845486 2.128442 43 H 2.453391 6.810720 11.099979 6.152558 6.675030 44 H 8.044141 6.173567 6.755970 4.637669 3.129481 45 H 4.442689 8.712083 12.664287 7.040828 8.069400 46 H 4.894773 7.377803 10.104010 3.874614 5.876980 47 H 6.784170 10.854074 14.514236 8.489837 9.715284 48 H 7.107576 9.835960 12.359850 6.139627 8.008583 6 7 8 9 10 6 N 0.000000 7 N 5.126921 0.000000 8 N 6.973464 2.255307 0.000000 9 N 7.611105 10.680568 12.748324 0.000000 10 C 3.200179 2.981598 4.423330 10.324828 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541261 2.429309 3.603095 10.334515 1.548933 13 C 4.650014 3.362069 4.201281 11.772560 1.536012 14 C 3.032870 5.406398 6.925536 10.122315 2.553258 15 C 1.296654 4.929666 6.483991 8.868019 2.546135 16 C 5.507938 4.198669 4.377106 12.877856 2.574836 17 C 5.473223 3.653234 4.519125 12.161101 2.547703 18 C 1.378992 6.022151 7.793625 6.865182 4.407855 19 C 6.840797 5.094340 4.849021 14.176894 3.864532 20 C 6.812758 4.642359 4.977028 13.517873 3.841982 21 C 6.040712 2.199888 1.322736 12.280587 3.533174 22 C 2.313651 6.499025 7.976474 7.768109 4.789614 23 C 7.379227 5.254940 5.111216 14.443822 4.328870 24 C 2.457148 6.729948 8.657685 5.389704 5.510411 25 C 6.436841 1.322013 1.355127 11.785040 4.084807 26 C 3.735497 7.964068 9.807279 4.831774 6.813829 27 C 2.838209 6.450395 8.553010 4.833434 5.537790 28 C 4.872703 8.807805 10.731189 3.509084 7.905311 29 C 4.220966 7.461240 9.593922 3.510731 6.830996 30 C 5.068042 8.584808 10.635036 2.595290 7.914034 31 C 6.469445 9.714195 11.780143 1.159791 9.235031 32 H 3.327487 4.962620 5.977130 10.938246 2.141369 33 H 2.951535 2.718514 4.199877 9.345495 2.163476 34 H 3.976352 3.304517 3.917401 10.975271 2.197465 35 H 2.803755 5.331234 7.108106 9.337658 2.827459 36 H 4.066465 5.510928 6.830763 11.083733 2.770462 37 H 3.274989 6.411618 7.883258 10.192300 3.500291 38 H 3.764317 1.996869 4.087488 9.636004 1.934687 39 H 5.242360 3.554695 4.842220 11.456438 2.710673 40 H 7.576874 5.913985 5.370760 15.019911 4.726423 41 H 7.552466 5.229926 5.584456 13.925204 4.710795 42 H 6.364434 3.227649 2.151829 12.875990 3.923151 43 H 3.355993 7.346548 8.722824 7.733457 5.805877 44 H 7.160255 2.101066 2.149709 11.985238 4.924147 45 H 4.091073 8.422465 10.118400 5.633871 7.122904 46 H 2.466962 5.636566 7.806160 5.652137 4.733042 47 H 5.836154 9.788843 11.652442 3.490276 8.894218 48 H 4.853313 7.545083 9.732823 3.492902 7.143044 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078672 0.000000 15 C 1.507282 2.896304 3.869160 2.494556 0.000000 16 C 3.170511 3.086919 1.393641 3.849577 4.491621 17 C 3.561996 3.642067 1.394810 3.622537 4.909166 18 C 3.672101 4.400845 5.887074 4.292271 2.217468 19 C 4.449644 4.387738 2.448794 4.871428 5.830570 20 C 4.739870 4.801615 2.438290 4.685710 6.164760 21 C 4.828279 2.528849 3.454653 6.032431 5.409223 22 C 3.915571 4.543221 6.178595 4.770867 2.436467 23 C 5.074371 5.076028 2.792961 5.197866 6.527211 24 C 4.939034 5.509525 7.016601 5.349852 3.585025 25 C 5.612301 3.474088 4.081518 6.530611 6.170596 26 C 6.159487 6.689262 8.322421 6.587521 4.722765 27 C 5.220290 5.693164 7.001664 5.434470 4.122909 28 C 7.352163 7.800767 9.418735 7.671501 5.972015 29 C 6.581477 6.962113 8.269292 6.702016 5.507723 30 C 7.534778 7.920707 9.396845 7.722591 6.301285 31 C 8.915412 9.243661 10.698166 9.036379 7.718568 32 H 1.093615 2.824078 2.632002 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179844 2.621744 34 H 2.744588 1.089074 2.865164 4.224255 3.062796 35 H 2.166128 4.185476 3.545702 1.090457 2.752221 36 H 2.171153 4.246273 2.708446 1.092591 3.446979 37 H 2.164007 4.705903 4.020404 1.092515 2.726577 38 H 3.223502 2.422059 2.716994 3.776159 3.753183 39 H 3.745546 3.883463 2.129417 3.619050 4.932960 40 H 5.164518 5.067024 3.424223 5.655703 6.474244 41 H 5.619646 5.710774 3.422446 5.384841 7.020064 42 H 4.984795 2.864844 3.749555 6.270963 5.561892 43 H 4.950746 5.414052 7.177967 5.814511 3.496235 44 H 6.468158 4.457166 4.879809 7.254311 7.021536 45 H 6.339685 6.909276 8.604571 6.862939 4.847304 46 H 4.573967 5.045282 6.138882 4.715754 3.720025 47 H 8.288876 8.727481 10.410889 8.628966 6.866789 48 H 7.047600 7.361230 8.504343 7.054766 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793878 0.000000 19 C 1.383767 2.782776 7.989010 0.000000 20 C 2.755649 1.390561 8.132490 2.424203 0.000000 21 C 3.501186 4.154191 6.828306 4.223153 4.787194 22 C 6.651572 7.277218 1.367456 8.006416 8.546602 23 C 2.365128 2.384413 8.632650 1.386066 1.385038 24 C 7.895907 7.766034 1.475713 9.249713 9.138947 25 C 4.674022 4.182123 7.305885 5.286766 4.844201 26 C 9.120001 9.130666 2.510379 10.485510 10.497986 27 C 8.066300 7.523147 2.483068 9.373314 8.901630 28 C 10.307862 10.118178 3.780686 11.666217 11.498532 29 C 9.384205 8.687945 3.762729 10.673099 10.054917 30 C 10.427990 9.922282 4.269928 11.753258 11.299926 31 C 11.775260 11.141336 5.705403 13.085567 12.508592 32 H 2.753706 3.842861 4.310542 3.980999 4.812579 33 H 4.137418 4.473396 3.607849 5.461304 5.725702 34 H 2.924686 4.164677 4.682075 4.205563 5.163168 35 H 4.574971 3.832638 4.105475 5.597476 4.991544 36 H 3.391998 2.997367 5.355272 4.177777 3.849483 37 H 4.569196 4.624484 4.322821 5.536278 5.579587 38 H 3.998270 2.880397 4.907303 5.047648 4.194143 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638267 7.077450 4.050054 5.152018 43 H 7.568297 8.314296 2.211832 8.912774 9.570696 44 H 5.558721 4.721618 8.034120 6.054361 5.274913 45 H 9.259391 9.532733 2.740656 10.625310 10.872734 46 H 7.287547 6.551022 2.670797 8.552501 7.921246 47 H 11.248271 11.153823 4.655689 12.614237 12.531882 48 H 9.708752 8.758047 4.630041 10.943873 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794281 8.840248 0.000000 24 C 7.829304 2.538728 9.780067 0.000000 25 C 2.089990 7.711082 5.337754 8.006642 0.000000 26 C 8.953599 3.033739 11.087595 1.400236 9.207916 27 C 7.896591 3.763320 9.716041 1.400044 7.711972 28 C 9.981766 4.413858 12.185020 2.421473 10.024089 29 C 9.042180 4.946635 10.945742 2.421408 8.664314 30 C 10.022906 5.209766 12.122495 2.794416 9.778754 31 C 11.253699 6.621350 13.393883 4.229915 10.857623 32 H 4.831871 4.222488 4.841608 5.693524 5.970050 33 H 3.241122 3.836197 6.112124 4.600727 3.883501 34 H 2.645705 4.504004 5.151882 5.938447 4.135604 35 H 6.340304 4.877279 5.742990 4.911785 6.511196 36 H 6.021298 5.792508 4.343423 6.409690 6.494499 37 H 6.910457 4.659541 5.958463 5.393168 7.551614 38 H 3.708020 5.652582 5.092820 5.579115 3.189903 39 H 4.607719 7.257085 3.370056 7.384762 4.200457 40 H 4.708913 8.511660 2.161045 9.969479 6.012582 41 H 5.595769 9.416788 2.143682 9.809146 5.324024 42 H 1.080353 6.922721 4.875012 8.198097 3.149384 43 H 7.616016 1.079835 9.810053 2.943348 8.514809 44 H 3.134032 8.550221 5.900663 8.599113 1.080329 45 H 9.170577 2.746961 11.342243 2.161771 9.649672 46 H 7.207891 4.023326 8.800293 2.145806 6.904951 47 H 10.881978 5.078141 13.181358 3.404477 10.986262 48 H 9.309655 5.884904 11.086401 3.404585 8.693522 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523541 8.389466 33 H 5.741865 4.807129 6.813733 6.044142 6.944332 34 H 7.004628 6.341979 8.210375 7.650986 8.496109 35 H 6.206993 4.750891 7.156705 5.931128 7.039574 36 H 7.668298 6.413765 8.735322 7.651633 8.729683 37 H 6.494826 5.649313 7.607931 6.895922 7.784553 38 H 6.938038 5.164387 7.776963 6.238542 7.474547 39 H 8.777687 6.964133 9.657516 8.036343 9.329517 40 H 11.147372 10.200578 12.376793 11.527577 12.552419 41 H 11.190845 9.444742 12.118789 10.519543 11.815033 42 H 9.254243 8.431775 10.365000 9.635364 10.539112 43 H 2.931797 4.299634 4.260696 5.300782 5.285368 44 H 9.803788 8.154155 10.512518 8.987117 10.140382 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257962 3.317144 0.000000 34 H 9.860005 2.596389 1.778836 0.000000 35 H 8.288798 3.058564 4.272312 4.725602 0.000000 36 H 10.016820 2.494692 4.740903 4.534346 1.776170 37 H 9.103399 2.476313 4.895689 4.856779 1.774556 38 H 8.640489 4.034845 2.565177 3.477633 3.474087 39 H 10.479697 4.295684 4.508386 4.620570 3.509671 40 H 13.911394 4.513897 6.141294 4.680249 6.475759 41 H 12.960239 5.787058 6.573643 6.163890 5.544894 42 H 11.818390 4.753977 3.635546 2.542194 6.738443 43 H 6.625760 5.158463 4.667438 5.278379 5.935439 44 H 11.123793 6.907356 4.773284 5.187206 7.119063 45 H 4.584177 6.831619 6.000096 7.059235 6.641302 46 H 4.599204 5.581952 4.261161 5.806874 3.945462 47 H 2.674588 8.949796 7.729752 9.069309 8.158042 48 H 2.675619 8.054463 6.494152 8.154335 6.174967 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811597 0.000000 39 H 3.131741 4.675459 2.403589 0.000000 40 H 4.990375 6.194760 6.024051 4.948079 0.000000 41 H 4.508960 6.276581 4.742869 2.495743 4.297129 42 H 6.247701 7.042043 4.524315 5.262430 4.303732 43 H 6.831713 5.626790 6.640838 8.315167 9.350498 44 H 7.181754 8.308140 3.714357 4.576902 6.810738 45 H 7.951002 6.659841 7.492064 9.290215 11.199502 46 H 5.617873 5.090042 4.205343 5.936288 9.431981 47 H 9.705043 8.495820 8.823673 10.718794 13.287667 48 H 7.919588 7.341581 6.292846 8.001168 11.855578 41 42 43 44 45 41 H 0.000000 42 H 6.050885 0.000000 43 H 10.459957 7.592923 0.000000 44 H 5.556130 4.165024 9.356873 0.000000 45 H 11.634947 9.349085 2.297742 10.327116 0.000000 46 H 8.420657 7.812070 4.764499 7.317579 4.293871 47 H 13.172282 11.218736 4.718789 11.484646 2.456187 48 H 10.454775 9.996636 6.316762 8.893077 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833317 0.0628121 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7613959739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7192519293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000405 -0.000002746 -0.000001742 2 9 0.000000213 -0.000001845 -0.000000320 3 9 -0.000000138 0.000001480 0.000000119 4 8 -0.000000185 0.000001216 0.000000566 5 7 0.000000189 -0.000000837 0.000002351 6 7 0.000000035 -0.000000237 -0.000001131 7 7 -0.000000433 0.000000423 0.000003193 8 7 0.000000228 -0.000000647 0.000004190 9 7 -0.000000366 0.000001625 -0.000000026 10 6 -0.000000047 0.000000084 -0.000000020 11 6 -0.000000060 -0.000000162 -0.000001442 12 6 0.000000274 -0.000001034 0.000001183 13 6 -0.000000042 0.000000578 0.000000071 14 6 -0.000000096 0.000000897 -0.000002362 15 6 0.000000148 -0.000001015 -0.000001508 16 6 0.000000030 -0.000000397 -0.000000278 17 6 -0.000000174 0.000001719 0.000000396 18 6 0.000000204 -0.000001068 -0.000001222 19 6 0.000000048 -0.000000161 -0.000000138 20 6 -0.000000272 0.000002107 0.000000350 21 6 0.000000206 -0.000001354 0.000003254 22 6 0.000000310 -0.000002558 -0.000001662 23 6 -0.000000234 0.000001119 0.000000069 24 6 0.000000029 -0.000000590 -0.000001106 25 6 0.000000125 0.000000582 0.000004027 26 6 0.000000075 -0.000001254 -0.000001431 27 6 -0.000000106 0.000000621 -0.000000361 28 6 0.000000043 -0.000000760 -0.000000992 29 6 -0.000000327 0.000001299 -0.000000283 30 6 -0.000000220 0.000000529 -0.000000434 31 6 0.000000319 0.000001274 -0.000000491 32 1 0.000000115 -0.000001113 -0.000001712 33 1 0.000000191 -0.000001159 0.000001263 34 1 0.000000273 -0.000002028 0.000000735 35 1 -0.000000233 0.000001699 -0.000002111 36 1 -0.000000181 0.000001319 -0.000002429 37 1 -0.000000075 0.000000530 -0.000003457 38 1 -0.000000252 0.000001395 0.000001395 39 1 -0.000000340 0.000002543 0.000000466 40 1 0.000000118 -0.000000950 -0.000000362 41 1 -0.000000426 0.000003170 0.000000521 42 1 0.000000333 -0.000002312 0.000002793 43 1 0.000000399 -0.000003331 -0.000001670 44 1 -0.000000145 0.000001249 0.000004971 45 1 0.000000325 -0.000002285 -0.000001800 46 1 -0.000000197 0.000001306 -0.000000243 47 1 0.000000200 -0.000001281 -0.000001374 48 1 -0.000000283 0.000002360 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001366 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 0.000000087 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 29 57 88 DE= -7.28D-12 DEPred=-1.65D-11 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00245 0.00284 0.00398 0.00466 Eigenvalues --- 0.00644 0.00986 0.01152 0.01467 0.01623 Eigenvalues --- 0.01736 0.01874 0.02055 0.02066 0.02099 Eigenvalues --- 0.02126 0.02153 0.02187 0.02196 0.02205 Eigenvalues --- 0.02212 0.02222 0.02231 0.02252 0.02270 Eigenvalues --- 0.02277 0.02285 0.02317 0.02359 0.02477 Eigenvalues --- 0.02551 0.02757 0.03308 0.03668 0.03971 Eigenvalues --- 0.04969 0.05122 0.05495 0.05575 0.05627 Eigenvalues --- 0.05740 0.05820 0.06431 0.06759 0.06933 Eigenvalues --- 0.07999 0.08282 0.08383 0.09444 0.12227 Eigenvalues --- 0.13373 0.14174 0.15004 0.15816 0.15930 Eigenvalues --- 0.15989 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16069 0.16130 0.16146 0.16270 0.16866 Eigenvalues --- 0.17835 0.18988 0.20915 0.21724 0.22169 Eigenvalues --- 0.22699 0.22795 0.22879 0.23712 0.24098 Eigenvalues --- 0.24117 0.24535 0.24735 0.24937 0.25139 Eigenvalues --- 0.25196 0.25782 0.26265 0.26871 0.27477 Eigenvalues --- 0.27982 0.29535 0.29969 0.31268 0.32178 Eigenvalues --- 0.32543 0.33272 0.33959 0.34473 0.34540 Eigenvalues --- 0.34600 0.34656 0.34823 0.35004 0.35176 Eigenvalues --- 0.35477 0.35529 0.35531 0.35631 0.35667 Eigenvalues --- 0.35731 0.35845 0.36011 0.36060 0.36535 Eigenvalues --- 0.37408 0.40836 0.41913 0.42284 0.42611 Eigenvalues --- 0.43014 0.43648 0.44247 0.45899 0.46215 Eigenvalues --- 0.46528 0.46716 0.47575 0.47665 0.47903 Eigenvalues --- 0.48126 0.49079 0.50120 0.51449 0.52072 Eigenvalues --- 0.53515 0.54170 0.54729 0.56103 0.61604 Eigenvalues --- 0.63561 0.67289 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.62541060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42070286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29939 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00000 0.00000 3.11939 D13 1.96927 0.00000 0.00000 0.00001 0.00001 1.96928 D14 -2.22896 0.00000 0.00000 0.00001 0.00001 -2.22895 D15 -0.16452 0.00000 0.00000 0.00001 0.00001 -0.16451 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00001 -0.00001 -3.02802 D19 0.11924 -0.00000 0.00000 -0.00001 -0.00001 0.11924 D20 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12656 0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00127 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01487 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91329 0.00000 0.00000 0.00002 0.00002 -0.91327 D31 1.25624 0.00000 0.00000 0.00002 0.00002 1.25626 D32 -2.98097 0.00000 0.00000 0.00002 0.00002 -2.98095 D33 -2.98384 0.00000 0.00000 0.00002 0.00002 -2.98382 D34 -0.81431 0.00000 0.00000 0.00002 0.00002 -0.81430 D35 1.23166 0.00000 0.00000 0.00002 0.00002 1.23168 D36 1.18259 0.00000 0.00000 0.00002 0.00002 1.18260 D37 -2.93107 0.00000 0.00000 0.00001 0.00001 -2.93106 D38 -0.88509 0.00000 0.00000 0.00002 0.00002 -0.88508 D39 1.23354 0.00000 0.00000 0.00001 0.00001 1.23355 D40 -0.85046 0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88562 0.00000 0.00000 0.00001 0.00001 -0.88561 D46 -2.96962 0.00000 0.00000 0.00000 0.00000 -2.96961 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 0.00000 0.00000 0.00001 0.00001 -3.06490 D49 0.07176 0.00000 0.00000 0.00001 0.00001 0.07177 D50 1.15600 0.00000 0.00000 0.00001 0.00001 1.15601 D51 -1.99052 0.00000 0.00000 0.00001 0.00001 -1.99051 D52 -0.96257 0.00000 0.00000 0.00001 0.00001 -0.96255 D53 2.17410 0.00000 0.00000 0.00001 0.00001 2.17412 D54 1.11830 -0.00000 0.00000 0.00001 0.00001 1.11831 D55 -0.98360 -0.00000 0.00000 0.00001 0.00001 -0.98359 D56 -3.07230 -0.00000 0.00000 0.00001 0.00001 -3.07229 D57 -1.07046 0.00000 0.00000 0.00001 0.00001 -1.07046 D58 3.11083 0.00000 0.00000 0.00001 0.00001 3.11084 D59 1.02213 0.00000 0.00000 0.00001 0.00001 1.02213 D60 -3.12345 0.00000 0.00000 0.00001 0.00001 -3.12344 D61 1.05784 0.00000 0.00000 0.00001 0.00001 1.05786 D62 -1.03086 0.00000 0.00000 0.00001 0.00001 -1.03085 D63 1.93021 0.00000 0.00000 0.00004 0.00004 1.93025 D64 -1.21961 0.00000 0.00000 0.00004 0.00004 -1.21957 D65 -2.17300 0.00000 0.00000 0.00004 0.00004 -2.17296 D66 0.96036 0.00000 0.00000 0.00004 0.00004 0.96040 D67 -0.10470 0.00000 0.00000 0.00004 0.00004 -0.10466 D68 3.02867 0.00000 0.00000 0.00004 0.00004 3.02871 D69 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00296 D70 3.13222 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D71 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13831 -0.00000 0.00000 0.00001 0.00001 3.13832 D78 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12307 D87 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13053 D88 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92873 -0.00000 0.00000 -0.00006 -0.00006 -2.92880 D90 0.21457 -0.00000 0.00000 -0.00006 -0.00006 0.21451 D91 0.22795 -0.00000 0.00000 -0.00007 -0.00007 0.22788 D92 -2.91193 0.00000 0.00000 -0.00007 -0.00007 -2.91200 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13020 D102 0.02508 0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 -0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00511 D110 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00001 0.00001 3.12301 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.279050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710387 2.595238 2 9 0 -3.549843 -0.978257 1.772317 3 9 0 -6.993184 -0.951957 -1.392050 4 8 0 -0.814877 0.230104 -1.271341 5 7 0 -2.110097 2.017336 0.699261 6 7 0 1.553247 -1.056716 0.251090 7 7 0 -1.842813 2.724443 -0.423151 8 7 0 -3.649913 3.570790 0.627798 9 7 0 8.624524 1.004032 -1.667036 10 6 0 -1.512280 -0.225104 -0.138764 11 6 0 -0.879974 -1.585529 0.283915 12 6 0 -1.358422 0.815088 0.998568 13 6 0 -2.998291 -0.432515 -0.467531 14 6 0 -0.816994 -2.562790 -0.894367 15 6 0 0.486858 -1.414919 0.895929 16 6 0 -3.943203 -0.794314 0.490844 17 6 0 -3.470589 -0.256762 -1.768122 18 6 0 2.655281 -0.988003 1.077174 19 6 0 -5.286954 -0.974731 0.214093 20 6 0 -4.810330 -0.427828 -2.099018 21 6 0 -3.193770 2.528139 1.301923 22 6 0 2.412468 -1.306181 2.384745 23 6 0 -5.696816 -0.783829 -1.096155 24 6 0 3.949627 -0.574729 0.501322 25 6 0 -2.793041 3.643557 -0.419505 26 6 0 5.148097 -0.723020 1.210081 27 6 0 3.983988 -0.018861 -0.783183 28 6 0 6.352208 -0.316706 0.658028 29 6 0 5.183022 0.388922 -1.346198 30 6 0 6.372909 0.242775 -0.624802 31 6 0 7.618182 0.663612 -1.201736 32 1 0 -1.534003 -2.002977 1.054615 33 1 0 -0.303016 1.077045 1.095223 34 1 0 -1.721730 0.427209 1.949167 35 1 0 -0.154800 -2.176430 -1.669817 36 1 0 -1.811687 -2.712797 -1.320793 37 1 0 -0.436254 -3.529566 -0.556776 38 1 0 -1.005262 1.178566 -1.369883 39 1 0 -2.756040 0.014999 -2.535248 40 1 0 -5.984601 -1.252068 0.993833 41 1 0 -5.164889 -0.289002 -3.112977 42 1 0 -3.601841 2.117682 2.214155 43 1 0 3.096821 -1.312847 3.220006 44 1 0 -2.862558 4.390581 -1.196830 45 1 0 5.149703 -1.170734 2.197745 46 1 0 3.056709 0.090533 -1.332965 47 1 0 7.276176 -0.436142 1.212183 48 1 0 5.201995 0.821106 -2.340231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446290 0.000000 3 F 8.749419 4.676592 0.000000 4 O 4.603199 4.266619 6.291528 0.000000 5 N 5.071075 3.492548 6.085625 2.958896 0.000000 6 N 2.560266 5.325581 8.703583 3.095434 4.803200 7 N 5.961701 4.630769 6.401642 2.828039 1.353237 8 N 7.154726 4.691883 5.975993 4.775389 2.188461 9 N 9.349839 12.805227 15.742119 9.479337 11.038941 10 C 3.851540 2.893292 5.669158 1.405815 2.467429 11 C 2.835542 3.116460 6.370370 2.391566 3.829667 12 C 3.661423 2.935490 6.370875 2.406270 1.449137 13 C 5.012201 2.370435 4.133247 2.419188 2.855182 14 C 3.922256 4.134055 6.402171 2.818221 5.018896 15 C 1.745964 4.153756 7.835829 3.016236 4.308506 16 C 5.231408 1.353049 3.587831 3.733785 3.362899 17 C 6.247535 3.614076 3.610180 2.745294 3.620834 18 C 2.535069 6.243948 9.959480 4.363634 5.646565 19 C 6.538408 2.333587 2.343382 4.863909 4.390931 20 C 7.394979 4.108411 2.353587 4.132985 4.593523 21 C 5.937435 3.555681 5.814130 4.190678 1.341070 22 C 1.716225 6.002646 10.141792 5.113012 5.860052 23 C 7.493177 3.588234 1.340296 4.989196 4.892300 24 C 3.982662 7.617107 11.111808 5.146901 6.593802 25 C 7.096639 5.170880 6.301254 4.036139 2.088695 26 C 4.708265 8.719829 12.419107 6.528627 7.775080 27 C 4.968190 8.013091 11.033571 4.830050 6.594058 28 C 6.082096 9.986486 13.516873 7.442350 8.778386 29 C 6.286820 9.373220 12.249901 6.000468 7.747594 30 C 6.761088 10.280959 13.441299 7.216817 8.767189 31 C 8.192492 11.673282 14.701643 8.444481 10.004287 32 H 2.777005 2.372501 6.073999 3.303614 4.076895 33 H 3.338454 3.901872 7.420359 2.565139 2.075204 34 H 3.336927 2.312706 6.391718 3.351553 2.059514 35 H 4.386437 4.980986 6.952697 2.527033 5.198402 36 H 4.789852 3.949323 5.472984 3.107530 5.152070 37 H 3.830210 4.650623 7.094722 3.845658 5.928533 38 H 5.213139 4.582598 6.355693 0.972386 2.491095 39 H 6.453396 4.491303 4.493918 2.326337 3.858581 40 H 6.945164 2.570809 2.607631 5.835572 5.078145 41 H 8.347634 5.191296 2.596876 4.752231 5.402232 42 H 5.814319 3.127741 5.824827 4.845492 2.128443 43 H 2.453390 6.810719 11.099978 6.152583 6.675047 44 H 8.044191 6.173542 6.755953 4.637684 3.129482 45 H 4.442695 8.712069 12.664289 7.040819 8.069321 46 H 4.894774 7.377779 10.103991 3.874591 5.876937 47 H 6.784174 10.854047 14.514226 8.489813 9.715182 48 H 7.107578 9.835925 12.359822 6.139589 8.008505 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973420 2.255307 0.000000 9 N 7.611100 10.680459 12.748188 0.000000 10 C 3.200159 2.981602 4.423336 10.324785 0.000000 11 C 2.490238 4.472456 5.863313 10.042287 1.558598 12 C 3.541213 2.429312 3.603095 10.334425 1.548933 13 C 4.650003 3.362066 4.201287 11.772523 1.536013 14 C 3.032882 5.406402 6.925548 10.122327 2.553260 15 C 1.296654 4.929671 6.483985 8.868016 2.546135 16 C 5.507930 4.198651 4.377089 12.877819 2.574838 17 C 5.473214 3.653243 4.519153 12.161068 2.547702 18 C 1.378991 6.022132 7.793587 6.865184 4.407844 19 C 6.840792 5.094318 4.849001 14.176860 3.864533 20 C 6.812753 4.642360 4.977052 13.517844 3.841982 21 C 6.040663 2.199887 1.322737 12.280460 3.533176 22 C 2.313650 6.499048 7.976476 7.768117 4.789622 23 C 7.379224 5.254926 5.111216 14.443792 4.328869 24 C 2.457146 6.729899 8.657617 5.389705 5.510388 25 C 6.436807 1.322013 1.355126 11.784915 4.084813 26 C 3.735501 7.963998 9.807183 4.831775 6.813804 27 C 2.838198 6.450344 8.552947 4.833433 5.537759 28 C 4.872704 8.807718 10.731075 3.509087 7.905279 29 C 4.220956 7.461168 9.593836 3.510731 6.830958 30 C 5.068038 8.584721 10.634926 2.595290 7.913997 31 C 6.469441 9.714095 11.780019 1.159790 9.234991 32 H 3.327488 4.962626 5.977134 10.938243 2.141369 33 H 2.951476 2.718520 4.199877 9.345393 2.163478 34 H 3.976301 3.304518 3.917398 10.975182 2.197462 35 H 2.803759 5.331240 7.108121 9.337659 2.827463 36 H 4.066472 5.510926 6.830779 11.083735 2.770461 37 H 3.275019 6.411622 7.883266 10.192344 3.500291 38 H 3.764306 1.996880 4.087499 9.635950 1.934685 39 H 5.242348 3.554719 4.842264 11.456405 2.710669 40 H 7.576871 5.913958 5.370727 15.019878 4.726425 41 H 7.552462 5.229934 5.584491 13.925178 4.710794 42 H 6.364382 3.227649 2.151828 12.875863 3.923154 43 H 3.355992 7.346583 8.722836 7.733473 5.805888 44 H 7.160227 2.101065 2.149709 11.985110 4.924155 45 H 4.091084 8.422398 10.118302 5.633872 7.122887 46 H 2.466943 5.636538 7.806123 5.652136 4.733012 47 H 5.836158 9.788747 11.652315 3.490279 8.894187 48 H 4.853300 7.545012 9.732740 3.492901 7.143003 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526138 2.528859 0.000000 14 C 1.532108 3.909783 3.078687 0.000000 15 C 1.507282 2.896295 3.869160 2.494554 0.000000 16 C 3.170522 3.086915 1.393642 3.849610 4.491624 17 C 3.561989 3.642071 1.394809 3.622537 4.909163 18 C 3.672101 4.400810 5.887066 4.292275 2.217468 19 C 4.449654 4.387734 2.448793 4.871463 5.830572 20 C 4.739867 4.801619 2.438290 4.685720 6.164759 21 C 4.828277 2.528848 3.454657 6.032438 5.409211 22 C 3.915571 4.543224 6.178598 4.770856 2.436467 23 C 5.074375 5.076028 2.792960 5.197892 6.527212 24 C 4.939031 5.509467 7.016584 5.349861 3.585024 25 C 5.612305 3.474090 4.081519 6.530620 6.170598 26 C 6.159493 6.689193 8.322404 6.587547 4.722771 27 C 5.220276 5.693105 7.001640 5.434461 4.122901 28 C 7.352165 7.800689 9.418711 7.671524 5.972018 29 C 6.581463 6.962042 8.269262 6.702011 5.507716 30 C 7.534772 7.920629 9.396815 7.722601 6.301283 31 C 8.915406 9.243576 10.698133 9.036390 7.718567 32 H 1.093615 2.824086 2.631998 2.150819 2.110657 33 H 2.842605 1.091717 3.462005 4.179838 2.621737 34 H 2.744582 1.089074 2.865163 4.224255 3.062777 35 H 2.166128 4.185470 3.545726 1.090457 2.752213 36 H 2.171154 4.246275 2.708462 1.092590 3.446978 37 H 2.164008 4.705901 4.020413 1.092515 2.726577 38 H 3.223502 2.422065 2.716981 3.776149 3.753197 39 H 3.745530 3.883470 2.129416 3.619031 4.932954 40 H 5.164533 5.067020 3.424223 5.655745 6.474249 41 H 5.619640 5.710780 3.422446 5.384843 7.020062 42 H 4.984792 2.864844 3.749562 6.270972 5.561874 43 H 4.950746 5.414063 7.177973 5.814497 3.496234 44 H 6.468163 4.457168 4.879812 7.254321 7.021543 45 H 6.339702 6.909212 8.604561 6.862978 4.847317 46 H 4.573944 5.045236 6.138858 4.715725 3.720012 47 H 8.288882 8.727399 10.410866 8.628997 6.866794 48 H 7.047580 7.361160 8.504308 7.054750 6.140444 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627313 6.793873 0.000000 19 C 1.383766 2.782775 7.989003 0.000000 20 C 2.755650 1.390561 8.132486 2.424203 0.000000 21 C 3.501170 4.154212 6.828262 4.223137 4.787213 22 C 6.651573 7.277221 1.367456 8.006415 8.546604 23 C 2.365129 2.384413 8.632645 1.386067 1.385038 24 C 7.895890 7.766021 1.475714 9.249698 9.138938 25 C 4.674003 4.182144 7.305861 5.286741 4.844213 26 C 9.119984 9.130654 2.510381 10.485497 10.497978 27 C 8.066277 7.523126 2.483068 9.373292 8.901612 28 C 10.307839 10.118159 3.780687 11.666198 11.498517 29 C 9.384175 8.687918 3.762729 10.673071 10.054894 30 C 10.427962 9.922257 4.269929 11.753233 11.299905 31 C 11.775227 11.141307 5.705405 13.085537 12.508567 32 H 2.753715 3.842847 4.310543 3.981005 4.812568 33 H 4.137416 4.473400 3.607807 5.461301 5.725705 34 H 2.924682 4.164680 4.682032 4.205560 5.163172 35 H 4.575008 3.832656 4.105468 5.597518 4.991571 36 H 3.392044 2.997360 5.355274 4.177826 3.849490 37 H 4.569223 4.624478 4.322837 5.536309 5.579590 38 H 3.998256 2.880382 4.907309 5.047628 4.194125 39 H 3.349862 1.083013 6.583161 3.865743 2.146275 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838670 2.163407 8.899496 3.399195 1.083097 42 H 3.400889 4.638290 7.077399 4.050045 5.152041 43 H 7.568298 8.314301 2.211834 8.912772 9.570700 44 H 5.558702 4.721639 8.034103 6.054335 5.274925 45 H 9.259381 9.532727 2.740660 10.625305 10.872734 46 H 7.287523 6.551000 2.670796 8.552478 7.921227 47 H 11.248248 11.153805 4.655690 12.614218 12.531869 48 H 9.708717 8.758015 4.630041 10.943840 10.092802 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794282 8.840249 0.000000 24 C 7.829232 2.538732 9.780057 0.000000 25 C 2.089990 7.711099 5.337743 8.006586 0.000000 26 C 8.953504 3.033740 11.087586 1.400236 9.207835 27 C 7.896524 3.763328 9.716022 1.400044 7.711918 28 C 9.981656 4.413860 12.185005 2.421473 10.023989 29 C 9.042093 4.946643 10.945718 2.421408 8.664236 30 C 10.022800 5.209772 12.122473 2.794417 9.778656 31 C 11.253581 6.621358 13.393857 4.229916 10.857510 32 H 4.831873 4.222488 4.841605 5.693525 5.970055 33 H 3.241120 3.836208 6.112124 4.600657 3.883505 34 H 2.645701 4.503994 5.151884 5.938385 4.135603 35 H 6.340311 4.877260 5.743028 4.911782 6.511209 36 H 6.021312 5.792501 4.343456 6.409693 6.494506 37 H 6.910459 4.659528 5.958483 5.393198 7.551621 38 H 3.708027 5.652616 5.092799 5.579101 3.189915 39 H 4.607751 7.257088 3.370056 7.384748 4.200497 40 H 4.708888 8.511659 2.161045 9.969466 6.012547 41 H 5.595796 9.416791 2.143682 9.809138 5.324047 42 H 1.080353 6.922706 4.875021 8.198020 3.149383 43 H 7.616020 1.079835 9.810053 2.943355 8.514838 44 H 3.134032 8.550244 5.900650 8.599063 1.080329 45 H 9.170481 2.746957 11.342242 2.161772 9.649590 46 H 7.207846 4.023334 8.800272 2.145806 6.904923 47 H 10.881856 5.078142 13.181344 3.404477 10.986150 48 H 9.309571 5.884913 11.086370 3.404585 8.693447 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425248 0.000000 30 C 2.408261 2.408419 1.399678 1.399144 0.000000 31 C 3.720340 3.721333 2.454065 2.454858 1.435500 32 H 6.805360 6.145116 8.074226 7.523531 8.389464 33 H 5.741783 4.807060 6.813640 6.044061 6.944241 34 H 7.004556 6.341919 8.210294 7.650915 8.496030 35 H 6.207006 4.750873 7.156716 5.931113 7.039574 36 H 7.668319 6.413748 8.735340 7.651618 8.729686 37 H 6.494879 5.649323 7.607985 6.895941 7.784593 38 H 6.938016 5.164364 7.776929 6.238506 7.474507 39 H 8.777673 6.964112 9.657496 8.036316 9.329491 40 H 11.147360 10.200557 12.376774 11.527550 12.552394 41 H 11.190840 9.444727 12.118778 10.519523 11.815016 42 H 9.254143 8.431705 10.364886 9.635276 10.539003 43 H 2.931796 4.299650 4.260701 5.300799 5.285382 44 H 9.803710 8.154108 10.512420 8.987043 10.140285 45 H 1.084404 3.401711 2.132161 3.872102 3.385412 46 H 3.391586 1.083546 3.871719 2.147189 3.394386 47 H 2.147330 3.872224 1.084007 3.406955 2.156695 48 H 3.871943 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796137 0.000000 33 H 8.257865 3.317155 0.000000 34 H 9.859920 2.596395 1.778836 0.000000 35 H 8.288799 3.058564 4.272296 4.725595 0.000000 36 H 10.016823 2.494697 4.740899 4.534354 1.776170 37 H 9.103442 2.476309 4.895684 4.856776 1.774557 38 H 8.640442 4.034844 2.565191 3.477637 3.474082 39 H 10.479668 4.295663 4.508392 4.620573 3.509670 40 H 13.911365 4.513910 6.141291 4.680246 6.475806 41 H 12.960217 5.787043 6.573648 6.163896 5.544916 42 H 11.818271 4.753979 3.635543 2.542191 6.738451 43 H 6.625775 5.158462 4.667460 5.278376 5.935417 44 H 11.123679 6.907362 4.773288 5.187206 7.119081 45 H 4.584177 6.831641 6.000018 7.059165 6.641326 46 H 4.599204 5.581931 4.261110 5.806825 3.945425 47 H 2.674590 8.949808 7.729656 9.069225 8.158059 48 H 2.675619 8.054445 6.494074 8.154266 6.174943 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974347 4.811592 0.000000 39 H 3.131705 4.675436 2.403579 0.000000 40 H 4.990435 6.194800 6.024031 4.948078 0.000000 41 H 4.508955 6.276577 4.742851 2.495744 4.297128 42 H 6.247722 7.042046 4.524322 5.262460 4.303713 43 H 6.831702 5.626770 6.640881 8.315173 9.350496 44 H 7.181760 8.308150 3.714370 4.576946 6.810701 45 H 7.951039 6.659910 7.492047 9.290209 11.199499 46 H 5.617836 5.090027 4.205328 5.936265 9.431959 47 H 9.705070 8.495885 8.823637 10.718775 13.287650 48 H 7.919561 7.341587 6.292804 8.001135 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050916 0.000000 43 H 10.459961 7.592914 0.000000 44 H 5.556154 4.165024 9.356908 0.000000 45 H 11.634949 9.348983 2.297725 10.327037 0.000000 46 H 8.420639 7.812021 4.764517 7.317559 4.293872 47 H 13.172273 11.218610 4.718790 11.484535 2.456185 48 H 10.454748 9.996552 6.316782 8.893005 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628127 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628783557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207343004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000551 -0.000002575 -0.000001238 2 9 0.000000655 -0.000001671 -0.000000145 3 9 -0.000000170 0.000001528 0.000000039 4 8 -0.000000454 0.000002004 0.000000536 5 7 -0.000000088 -0.000000111 0.000002535 6 7 -0.000000539 -0.000000473 -0.000001368 7 7 0.000000056 -0.000000087 0.000002915 8 7 -0.000000105 -0.000001185 0.000004300 9 7 -0.000000001 0.000001542 -0.000000190 10 6 0.000000080 0.000000350 -0.000000234 11 6 0.000000453 -0.000001047 -0.000001546 12 6 -0.000000283 -0.000001209 0.000001108 13 6 0.000000036 0.000000079 0.000001270 14 6 -0.000000359 0.000001306 -0.000001994 15 6 0.000000101 -0.000000827 -0.000002040 16 6 0.000000418 -0.000000497 -0.000001143 17 6 -0.000000538 0.000001916 -0.000000189 18 6 0.000000932 -0.000001188 -0.000000920 19 6 -0.000000504 -0.000000239 -0.000000499 20 6 0.000000031 0.000002269 0.000000182 21 6 -0.000000051 -0.000000927 0.000003484 22 6 0.000000027 -0.000002253 -0.000001899 23 6 -0.000000348 0.000000829 0.000000614 24 6 -0.000000014 -0.000000584 -0.000001055 25 6 0.000000694 0.000000616 0.000004031 26 6 -0.000000353 -0.000001529 -0.000001366 27 6 -0.000000096 0.000000766 0.000000161 28 6 0.000000645 -0.000000359 -0.000001879 29 6 -0.000000027 0.000001520 -0.000000464 30 6 -0.000000149 0.000000224 -0.000000161 31 6 -0.000000458 0.000001298 -0.000000043 32 1 -0.000000079 -0.000001093 -0.000001710 33 1 0.000000111 -0.000001099 0.000001017 34 1 0.000000365 -0.000001912 0.000000919 35 1 -0.000000289 0.000001619 -0.000002089 36 1 -0.000000318 0.000001302 -0.000002488 37 1 -0.000000031 0.000000498 -0.000003490 38 1 0.000000197 0.000001228 0.000001423 39 1 -0.000000544 0.000002600 0.000000443 40 1 0.000000228 -0.000000989 -0.000000361 41 1 -0.000000379 0.000003187 0.000000570 42 1 0.000000465 -0.000002498 0.000002774 43 1 0.000000529 -0.000003356 -0.000001669 44 1 -0.000000222 0.000001172 0.000004985 45 1 0.000000250 -0.000002360 -0.000001827 46 1 -0.000000266 0.000001301 -0.000000293 47 1 0.000000100 -0.000001297 -0.000001379 48 1 -0.000000261 0.000002209 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000799 RMS 0.000000202 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 29 57 65 75 89 DE= 5.59D-11 DEPred=-5.28D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00274 0.00364 0.00398 0.00404 Eigenvalues --- 0.00614 0.00955 0.01101 0.01503 0.01661 Eigenvalues --- 0.01754 0.01873 0.02050 0.02091 0.02099 Eigenvalues --- 0.02128 0.02153 0.02187 0.02196 0.02205 Eigenvalues --- 0.02213 0.02225 0.02230 0.02253 0.02267 Eigenvalues --- 0.02276 0.02285 0.02311 0.02389 0.02474 Eigenvalues --- 0.02547 0.02761 0.03179 0.03756 0.03988 Eigenvalues --- 0.04955 0.05206 0.05522 0.05597 0.05642 Eigenvalues --- 0.05752 0.05827 0.06447 0.06673 0.06862 Eigenvalues --- 0.07970 0.08273 0.08430 0.09404 0.12278 Eigenvalues --- 0.13323 0.14109 0.15106 0.15813 0.15918 Eigenvalues --- 0.15983 0.15995 0.16004 0.16006 0.16016 Eigenvalues --- 0.16023 0.16070 0.16141 0.16301 0.16907 Eigenvalues --- 0.17791 0.19278 0.20879 0.21634 0.22081 Eigenvalues --- 0.22666 0.22765 0.22862 0.23708 0.24090 Eigenvalues --- 0.24105 0.24509 0.24706 0.24931 0.25116 Eigenvalues --- 0.25305 0.25780 0.25966 0.26856 0.27353 Eigenvalues --- 0.28401 0.29512 0.30238 0.31354 0.32225 Eigenvalues --- 0.32630 0.33040 0.33988 0.34364 0.34525 Eigenvalues --- 0.34568 0.34663 0.34790 0.34929 0.35331 Eigenvalues --- 0.35483 0.35526 0.35567 0.35645 0.35665 Eigenvalues --- 0.35743 0.35805 0.35981 0.36056 0.36600 Eigenvalues --- 0.37016 0.40320 0.41726 0.42139 0.42650 Eigenvalues --- 0.43298 0.43723 0.44474 0.45963 0.46392 Eigenvalues --- 0.46548 0.46721 0.47594 0.47667 0.47909 Eigenvalues --- 0.48007 0.49427 0.50169 0.51384 0.52383 Eigenvalues --- 0.53532 0.53911 0.55091 0.56190 0.61060 Eigenvalues --- 0.63716 0.66805 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.85368814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39270 0.60730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 0.00000 -0.00000 2.11207 A50 2.12429 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 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2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 0.00000 0.00000 -0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14112 D3 -0.00556 0.00000 -0.00000 0.00000 -0.00000 -0.00556 D4 3.12241 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83764 -0.00000 0.00001 -0.00001 0.00000 -2.83764 D6 -0.75216 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-0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES 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=-6.695323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710345 2.595245 2 9 0 -3.549839 -0.978254 1.772318 3 9 0 -6.993181 -0.951988 -1.392050 4 8 0 -0.814879 0.230116 -1.271339 5 7 0 -2.110108 2.017341 0.699260 6 7 0 1.553251 -1.056716 0.251086 7 7 0 -1.842830 2.724443 -0.423157 8 7 0 -3.649930 3.570789 0.627792 9 7 0 8.624542 1.004004 -1.667029 10 6 0 -1.512282 -0.225096 -0.138764 11 6 0 -0.879973 -1.585520 0.283917 12 6 0 -1.358429 0.815097 0.998568 13 6 0 -2.998291 -0.432515 -0.467531 14 6 0 -0.816995 -2.562782 -0.894364 15 6 0 0.486860 -1.414905 0.895929 16 6 0 -3.943200 -0.794318 0.490843 17 6 0 -3.470591 -0.256767 -1.768122 18 6 0 2.655284 -0.987993 1.077172 19 6 0 -5.286951 -0.974747 0.214094 20 6 0 -4.810330 -0.427844 -2.099018 21 6 0 -3.193782 2.528143 1.301922 22 6 0 2.412467 -1.306146 2.384747 23 6 0 -5.696814 -0.783850 -1.096154 24 6 0 3.949632 -0.574730 0.501320 25 6 0 -2.793060 3.643554 -0.419513 26 6 0 5.148106 -0.723069 1.210063 27 6 0 3.983993 -0.018823 -0.783168 28 6 0 6.352220 -0.316760 0.658012 29 6 0 5.183030 0.388953 -1.346182 30 6 0 6.372921 0.242760 -0.624800 31 6 0 7.618197 0.663591 -1.201731 32 1 0 -1.534000 -2.002967 1.054618 33 1 0 -0.303024 1.077059 1.095220 34 1 0 -1.721733 0.427218 1.949169 35 1 0 -0.154810 -2.176419 -1.669820 36 1 0 -1.811689 -2.712797 -1.320782 37 1 0 -0.436243 -3.529555 -0.556775 38 1 0 -1.005264 1.178577 -1.369880 39 1 0 -2.756046 0.014999 -2.535250 40 1 0 -5.984596 -1.252087 0.993834 41 1 0 -5.164891 -0.289021 -3.112977 42 1 0 -3.601848 2.117687 2.214156 43 1 0 3.096818 -1.312797 3.220010 44 1 0 -2.862583 4.390574 -1.196841 45 1 0 5.149711 -1.170816 2.197712 46 1 0 3.056711 0.090604 -1.332939 47 1 0 7.276191 -0.436231 1.212156 48 1 0 5.202003 0.821166 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603189 4.266616 6.291531 0.000000 5 N 5.071056 3.492544 6.085630 2.958894 0.000000 6 N 2.560267 5.325582 8.703583 3.095441 4.803216 7 N 5.961682 4.630762 6.401642 2.828031 1.353237 8 N 7.154705 4.691880 5.976002 4.775385 2.188460 9 N 9.349836 12.805233 15.742135 9.479354 11.038971 10 C 3.851531 2.893289 5.669158 1.405815 2.467428 11 C 2.835542 3.116456 6.370365 2.391567 3.829667 12 C 3.661405 2.935485 6.370877 2.406268 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855182 14 C 3.922266 4.134049 6.402158 2.818225 5.018895 15 C 1.745966 4.153753 7.835825 3.016235 4.308507 16 C 5.231398 1.353049 3.587831 3.733784 3.362900 17 C 6.247529 3.614075 3.610181 2.745297 3.620836 18 C 2.535069 6.243947 9.959479 4.363637 5.646575 19 C 6.538399 2.333588 2.343382 4.863911 4.390935 20 C 7.394971 4.108410 2.353587 4.132988 4.593527 21 C 5.937415 3.555681 5.814141 4.190678 1.341071 22 C 1.716224 6.002639 10.141787 5.113006 5.860044 23 C 7.493168 3.588235 1.340296 4.989199 4.892305 24 C 3.982661 7.617108 11.111811 5.146908 6.593820 25 C 7.096619 5.170875 6.301258 4.036133 2.088695 26 C 4.708263 8.719833 12.419108 6.528637 7.775116 27 C 4.968187 8.013091 11.033580 4.830057 6.594059 28 C 6.082094 9.986492 13.516879 7.442364 8.778423 29 C 6.286817 9.373222 12.249912 6.000479 7.747602 30 C 6.761085 10.280963 13.441309 7.216830 8.767214 31 C 8.192490 11.673288 14.701656 8.444496 10.004315 32 H 2.777005 2.372496 6.073994 3.303615 4.076893 33 H 3.338436 3.901869 7.420361 2.565134 2.075203 34 H 3.336906 2.312704 6.391723 3.351553 2.059514 35 H 4.386451 4.980977 6.952677 2.527032 5.198399 36 H 4.789857 3.949313 5.472969 3.107541 5.152071 37 H 3.830225 4.650622 7.094714 3.845659 5.928533 38 H 5.213124 4.582596 6.355703 0.972386 2.491093 39 H 6.453393 4.491303 4.493917 2.326343 3.858583 40 H 6.945153 2.570809 2.607633 5.835572 5.078148 41 H 8.347627 5.191295 2.596876 4.752235 5.402236 42 H 5.814298 3.127743 5.824841 4.845492 2.128443 43 H 2.453390 6.810710 11.099971 6.152574 6.675033 44 H 8.044171 6.173535 6.755954 4.637677 3.129481 45 H 4.442693 8.712073 12.664285 7.040829 8.069366 46 H 4.894771 7.377776 10.104001 3.874593 5.876918 47 H 6.784173 10.854054 14.514230 8.489828 9.715229 48 H 7.107575 9.835927 12.359838 6.139599 8.008503 6 7 8 9 10 6 N 0.000000 7 N 5.126903 0.000000 8 N 6.973435 2.255306 0.000000 9 N 7.611103 10.680496 12.748225 0.000000 10 C 3.200167 2.981597 4.423334 10.324799 0.000000 11 C 2.490238 4.472452 5.863313 10.042292 1.558599 12 C 3.541227 2.429311 3.603095 10.334447 1.548933 13 C 4.650007 3.362060 4.201286 11.772537 1.536012 14 C 3.032878 5.406396 6.925544 10.122331 2.553259 15 C 1.296654 4.929670 6.483986 8.868018 2.546135 16 C 5.507932 4.198647 4.377091 12.877831 2.574837 17 C 5.473218 3.653238 4.519153 12.161086 2.547702 18 C 1.378992 6.022142 7.793597 6.865183 4.407847 19 C 6.840793 5.094317 4.849007 14.176873 3.864532 20 C 6.812755 4.642357 4.977056 13.517862 3.841982 21 C 6.040678 2.199887 1.322737 12.280491 3.533178 22 C 2.313651 6.499040 7.976468 7.768112 4.789617 23 C 7.379224 5.254926 5.111223 14.443807 4.328870 24 C 2.457147 6.729919 8.657636 5.389705 5.510395 25 C 6.436821 1.322013 1.355127 11.784955 4.084809 26 C 3.735497 7.964039 9.807226 4.831775 6.813815 27 C 2.838205 6.450347 8.552947 4.833434 5.537765 28 C 4.872703 8.807762 10.731120 3.509085 7.905292 29 C 4.220962 7.461179 9.593843 3.510732 6.830967 30 C 5.068040 8.584752 10.634956 2.595290 7.914009 31 C 6.469444 9.714129 11.780052 1.159790 9.235004 32 H 3.327487 4.962620 5.977131 10.938246 2.141369 33 H 2.951493 2.718519 4.199876 9.345415 2.163476 34 H 3.976313 3.304518 3.917399 10.975198 2.197464 35 H 2.803762 5.331231 7.108114 9.337672 2.827459 36 H 4.066472 5.510924 6.830777 11.083746 2.770464 37 H 3.275005 6.411617 7.883264 10.192333 3.500292 38 H 3.764314 1.996873 4.087496 9.635971 1.934686 39 H 5.242354 3.554713 4.842262 11.456427 2.710671 40 H 7.576871 5.913956 5.370733 15.019888 4.726424 41 H 7.552463 5.229932 5.584495 13.925198 4.710794 42 H 6.364395 3.227649 2.151829 12.875888 3.923155 43 H 3.355992 7.346570 8.722821 7.733463 5.805881 44 H 7.160241 2.101066 2.149709 11.985157 4.924149 45 H 4.091076 8.422447 10.118357 5.633872 7.122897 46 H 2.466956 5.636516 7.806099 5.652138 4.733013 47 H 5.836154 9.788801 11.652373 3.490277 8.894201 48 H 4.853309 7.545011 9.732735 3.492902 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869159 2.494555 0.000000 16 C 3.170518 3.086915 1.393641 3.849600 4.491621 17 C 3.561988 3.642073 1.394810 3.622532 4.909162 18 C 3.672101 4.400818 5.887068 4.292276 2.217468 19 C 4.449649 4.387736 2.448794 4.871452 5.830569 20 C 4.739863 4.801621 2.438290 4.685710 6.164756 21 C 4.828279 2.528848 3.454660 6.032438 5.409213 22 C 3.915571 4.543216 6.178594 4.770862 2.436467 23 C 5.074370 5.076030 2.792961 5.197880 6.527209 24 C 4.939032 5.509481 7.016590 5.349861 3.585025 25 C 5.612303 3.474089 4.081515 6.530614 6.170598 26 C 6.159488 6.689220 8.322411 6.587532 4.722767 27 C 5.220284 5.693107 7.001646 5.434480 4.122905 28 C 7.352164 7.800716 9.418721 7.671514 5.972016 29 C 6.581471 6.962049 8.269271 6.702028 5.507720 30 C 7.534775 7.920647 9.396826 7.722604 6.301284 31 C 8.915410 9.243596 10.698145 9.036394 7.718568 32 H 1.093615 2.824084 2.631996 2.150819 2.110657 33 H 2.842606 1.091717 3.462003 4.179839 2.621740 34 H 2.744584 1.089074 2.865167 4.224255 3.062779 35 H 2.166127 4.185470 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708459 1.092591 3.446978 37 H 2.164008 4.705902 4.020411 1.092515 2.726575 38 H 3.223503 2.422062 2.716985 3.776152 3.753195 39 H 3.745533 3.883473 2.129417 3.619030 4.932956 40 H 5.164527 5.067020 3.424223 5.655733 6.474244 41 H 5.619637 5.710782 3.422446 5.384834 7.020059 42 H 4.984794 2.864843 3.749567 6.270972 5.561876 43 H 4.950746 5.414052 7.177966 5.814505 3.496235 44 H 6.468160 4.457167 4.879805 7.254314 7.021541 45 H 6.339690 6.909246 8.604565 6.862950 4.847308 46 H 4.573958 5.045222 6.138862 4.715760 3.720019 47 H 8.288877 8.727433 10.410876 8.628980 6.866791 48 H 7.047592 7.361160 8.504319 7.054777 6.140450 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793875 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501175 4.154217 6.828272 4.223146 4.787221 22 C 6.651567 7.277218 1.367456 8.006409 8.546599 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895893 7.766028 1.475713 9.249701 9.138943 25 C 4.674001 4.182140 7.305871 5.286743 4.844213 26 C 9.119989 9.130661 2.510380 10.485499 10.497982 27 C 8.066281 7.523136 2.483068 9.373298 8.901622 28 C 10.307846 10.118169 3.780686 11.666204 11.498525 29 C 9.384182 8.687931 3.762728 10.673080 10.054908 30 C 10.427969 9.922270 4.269928 11.753241 11.299917 31 C 11.775237 11.141323 5.705404 13.085547 12.508583 32 H 2.753710 3.842846 4.310543 3.981000 4.812564 33 H 4.137416 4.473400 3.607818 5.461302 5.725705 34 H 2.924686 4.164685 4.682037 4.205565 5.163176 35 H 4.574994 3.832641 4.105477 5.597501 4.991553 36 H 3.392033 2.997358 5.355276 4.177811 3.849482 37 H 4.569220 4.624475 4.322830 5.536303 5.579584 38 H 3.998259 2.880390 4.907311 5.047635 4.194134 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638297 7.077406 4.050058 5.152051 43 H 7.568291 8.314296 2.211832 8.912765 9.570694 44 H 5.558698 4.721632 8.034113 6.054334 5.274921 45 H 9.259384 9.532730 2.740657 10.625304 10.872733 46 H 7.287525 6.551010 2.670796 8.552483 7.921237 47 H 11.248255 11.153815 4.655689 12.614224 12.531876 48 H 9.708725 8.758031 4.630041 10.943851 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877813 0.000000 23 C 4.794293 8.840243 0.000000 24 C 7.829250 2.538729 9.780060 0.000000 25 C 2.089990 7.711091 5.337747 8.006607 0.000000 26 C 8.953541 3.033741 11.087588 1.400236 9.207879 27 C 7.896524 3.763321 9.716030 1.400044 7.711919 28 C 9.981695 4.413860 12.185011 2.421473 10.024036 29 C 9.042100 4.946637 10.945729 2.421408 8.664246 30 C 10.022825 5.209768 12.122483 2.794416 9.778688 31 C 11.253609 6.621353 13.393870 4.229916 10.857546 32 H 4.831873 4.222488 4.841600 5.693525 5.970050 33 H 3.241119 3.836201 6.112126 4.600674 3.883503 34 H 2.645703 4.503985 5.151889 5.938396 4.135603 35 H 6.340308 4.877273 5.743009 4.911791 6.511200 36 H 6.021313 5.792504 4.343442 6.409697 6.494504 37 H 6.910462 4.659533 5.958475 5.393186 7.551617 38 H 3.708027 5.652606 5.092808 5.579110 3.189910 39 H 4.607754 7.257087 3.370056 7.384758 4.200491 40 H 4.708896 8.511652 2.161045 9.969467 6.012550 41 H 5.595804 9.416786 2.143682 9.809144 5.324047 42 H 1.080353 6.922695 4.875034 8.198034 3.149385 43 H 7.616004 1.079835 9.810047 2.943350 8.514823 44 H 3.134033 8.550237 5.900650 8.599086 1.080329 45 H 9.170529 2.746963 11.342240 2.161771 9.649645 46 H 7.207826 4.023326 8.800281 2.145806 6.904899 47 H 10.881907 5.078143 13.181350 3.404477 10.986210 48 H 9.309567 5.884905 11.086386 3.404585 8.693443 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454858 1.435500 32 H 6.805354 6.145122 8.074222 7.523537 8.389466 33 H 5.741817 4.807058 6.813674 6.044064 6.944260 34 H 7.004578 6.341918 8.210317 7.650918 8.496043 35 H 6.207001 4.750900 7.156715 5.931139 7.039585 36 H 7.668307 6.413771 8.735333 7.651640 8.729694 37 H 6.494847 5.649334 7.607956 6.895948 7.784581 38 H 6.938034 5.164366 7.776950 6.238513 7.474524 39 H 8.777683 6.964126 9.657509 8.036333 9.329508 40 H 11.147361 10.200560 12.376778 11.527556 12.552400 41 H 11.190843 9.444738 12.118786 10.519538 11.815029 42 H 9.254176 8.431702 10.364920 9.635279 10.539024 43 H 2.931799 4.299637 4.260700 5.300786 5.285373 44 H 9.803758 8.154110 10.512472 8.987055 10.140322 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257885 3.317154 0.000000 34 H 9.859935 2.596395 1.778836 0.000000 35 H 8.288811 3.058564 4.272298 4.725596 0.000000 36 H 10.016832 2.494693 4.740901 4.534354 1.776170 37 H 9.103431 2.476313 4.895684 4.856778 1.774556 38 H 8.640461 4.034845 2.565183 3.477636 3.474080 39 H 10.479688 4.295665 4.508392 4.620578 3.509660 40 H 13.911373 4.513902 6.141291 4.680249 6.475789 41 H 12.960234 5.787040 6.573648 6.163900 5.544898 42 H 11.818294 4.753979 3.635542 2.542191 6.738448 43 H 6.625765 5.158462 4.667447 5.278363 5.935432 44 H 11.123721 6.907356 4.773287 5.187206 7.119069 45 H 4.584178 6.831628 6.000062 7.059194 6.641308 46 H 4.599205 5.581944 4.261087 5.806812 3.945471 47 H 2.674589 8.949801 7.729697 9.069253 8.158051 48 H 2.675619 8.054456 6.494068 8.154263 6.174979 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811593 0.000000 39 H 3.131711 4.675437 2.403589 0.000000 40 H 4.990418 6.194793 6.024037 4.948079 0.000000 41 H 4.508949 6.276570 4.742861 2.495743 4.297129 42 H 6.247722 7.042049 4.524322 5.262465 4.303725 43 H 6.831708 5.626779 6.640866 8.315171 9.350487 44 H 7.181756 8.308144 3.714364 4.576936 6.810701 45 H 7.951013 6.659860 7.492067 9.290214 11.199496 46 H 5.617876 5.090060 4.205317 5.936279 9.431962 47 H 9.705055 8.495847 8.823661 10.718788 13.287653 48 H 7.919596 7.341608 6.292808 8.001155 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050925 0.000000 43 H 10.459956 7.592897 0.000000 44 H 5.556150 4.165025 9.356894 0.000000 45 H 11.634947 9.349027 2.297742 10.327096 0.000000 46 H 8.420652 7.812000 4.764502 7.317534 4.293871 47 H 13.172280 11.218655 4.718792 11.484600 2.456187 48 H 10.454769 9.996546 6.316767 8.893003 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628125 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627785990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206345372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 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 0.000000375 -0.000002720 -0.000001744 2 9 0.000000294 -0.000001819 -0.000000433 3 9 -0.000000299 0.000001433 0.000000064 4 8 -0.000000295 0.000001339 0.000000342 5 7 0.000000021 -0.000000737 0.000002796 6 7 -0.000000361 -0.000000330 -0.000001184 7 7 0.000000197 0.000000358 0.000002976 8 7 0.000000208 -0.000000724 0.000004132 9 7 -0.000000099 0.000001654 -0.000000142 10 6 -0.000000001 0.000000129 0.000000066 11 6 0.000000187 -0.000000475 -0.000001260 12 6 0.000000027 -0.000001077 0.000001043 13 6 -0.000000046 0.000000412 0.000000068 14 6 -0.000000184 0.000000943 -0.000002365 15 6 0.000000357 -0.000000822 -0.000001622 16 6 0.000000236 -0.000000513 -0.000000200 17 6 -0.000000309 0.000001800 0.000000254 18 6 -0.000000005 -0.000001119 -0.000001341 19 6 -0.000000131 -0.000000225 -0.000000171 20 6 -0.000000194 0.000002196 0.000000311 21 6 0.000000148 -0.000001194 0.000002999 22 6 0.000000334 -0.000002550 -0.000001407 23 6 -0.000000059 0.000001154 0.000000082 24 6 0.000000108 -0.000000524 -0.000000996 25 6 -0.000000284 0.000000606 0.000004388 26 6 0.000000452 -0.000001307 -0.000001206 27 6 -0.000000143 0.000000818 -0.000000676 28 6 0.000000177 -0.000000588 -0.000001324 29 6 0.000000072 0.000001326 -0.000000257 30 6 0.000000103 0.000000551 -0.000000503 31 6 -0.000000691 0.000001005 -0.000000051 32 1 0.000000109 -0.000001081 -0.000001764 33 1 0.000000156 -0.000001100 0.000001208 34 1 0.000000307 -0.000001960 0.000000803 35 1 -0.000000260 0.000001651 -0.000002102 36 1 -0.000000222 0.000001348 -0.000002426 37 1 -0.000000114 0.000000560 -0.000003451 38 1 -0.000000099 0.000001366 0.000001443 39 1 -0.000000361 0.000002582 0.000000530 40 1 0.000000136 -0.000001005 -0.000000306 41 1 -0.000000431 0.000003183 0.000000526 42 1 0.000000383 -0.000002275 0.000002740 43 1 0.000000515 -0.000003374 -0.000001654 44 1 -0.000000094 0.000001141 0.000005011 45 1 0.000000248 -0.000002259 -0.000001814 46 1 -0.000000177 0.000001244 -0.000000260 47 1 0.000000059 -0.000001257 -0.000001342 48 1 -0.000000349 0.000002236 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005011 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000086 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 19 55 57 65 90 DE= 1.32D-11 DEPred=-6.70D-11 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00293 0.00338 0.00416 0.00441 Eigenvalues --- 0.00569 0.00924 0.01136 0.01514 0.01683 Eigenvalues --- 0.01733 0.01882 0.02038 0.02065 0.02099 Eigenvalues --- 0.02132 0.02152 0.02184 0.02197 0.02204 Eigenvalues --- 0.02213 0.02220 0.02229 0.02255 0.02266 Eigenvalues --- 0.02275 0.02282 0.02319 0.02374 0.02457 Eigenvalues --- 0.02537 0.02750 0.02970 0.03740 0.03979 Eigenvalues --- 0.04943 0.05085 0.05520 0.05598 0.05639 Eigenvalues --- 0.05722 0.05847 0.06450 0.06563 0.06949 Eigenvalues --- 0.08016 0.08270 0.08468 0.09384 0.12270 Eigenvalues --- 0.13165 0.14075 0.15047 0.15801 0.15926 Eigenvalues --- 0.15987 0.16002 0.16002 0.16007 0.16021 Eigenvalues --- 0.16059 0.16108 0.16158 0.16288 0.16911 Eigenvalues --- 0.17782 0.18804 0.20759 0.21832 0.22354 Eigenvalues --- 0.22690 0.22839 0.23267 0.23680 0.24039 Eigenvalues --- 0.24161 0.24623 0.24779 0.24922 0.25101 Eigenvalues --- 0.25194 0.25720 0.25995 0.26828 0.27623 Eigenvalues --- 0.28071 0.29824 0.30066 0.31698 0.32124 Eigenvalues --- 0.32637 0.33405 0.33930 0.34418 0.34522 Eigenvalues --- 0.34638 0.34645 0.34804 0.34953 0.35413 Eigenvalues --- 0.35490 0.35519 0.35616 0.35635 0.35686 Eigenvalues --- 0.35759 0.35859 0.36035 0.36115 0.36748 Eigenvalues --- 0.37108 0.40609 0.41735 0.42114 0.42710 Eigenvalues --- 0.43318 0.43623 0.44966 0.45877 0.46497 Eigenvalues --- 0.46605 0.47176 0.47554 0.47773 0.47958 Eigenvalues --- 0.48150 0.49634 0.50598 0.51490 0.52514 Eigenvalues --- 0.53290 0.53593 0.54883 0.56208 0.61400 Eigenvalues --- 0.63784 0.67831 1.28742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.40497192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61813 0.38187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.749785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710323 2.595248 2 9 0 -3.549844 -0.978290 1.772306 3 9 0 -6.993174 -0.951993 -1.392075 4 8 0 -0.814878 0.230136 -1.271323 5 7 0 -2.110123 2.017340 0.699283 6 7 0 1.553254 -1.056714 0.251084 7 7 0 -1.842832 2.724456 -0.423123 8 7 0 -3.649954 3.570779 0.627807 9 7 0 8.624553 1.003964 -1.667051 10 6 0 -1.512284 -0.225088 -0.138755 11 6 0 -0.879970 -1.585513 0.283919 12 6 0 -1.358443 0.815096 0.998587 13 6 0 -2.998290 -0.432512 -0.467531 14 6 0 -0.816992 -2.562768 -0.894367 15 6 0 0.486863 -1.414896 0.895929 16 6 0 -3.943201 -0.794337 0.490832 17 6 0 -3.470587 -0.256744 -1.768122 18 6 0 2.655287 -0.987985 1.077170 19 6 0 -5.286950 -0.974769 0.214075 20 6 0 -4.810323 -0.427823 -2.099026 21 6 0 -3.193810 2.528130 1.301933 22 6 0 2.412469 -1.306128 2.384748 23 6 0 -5.696809 -0.783852 -1.096171 24 6 0 3.949637 -0.574730 0.501314 25 6 0 -2.793068 3.643562 -0.419484 26 6 0 5.148105 -0.723021 1.210078 27 6 0 3.984006 -0.018881 -0.783199 28 6 0 6.352220 -0.316721 0.658023 29 6 0 5.183045 0.388884 -1.346216 30 6 0 6.372929 0.242740 -0.624814 31 6 0 7.618206 0.663561 -1.201749 32 1 0 -1.533995 -2.002966 1.054619 33 1 0 -0.303040 1.077061 1.095249 34 1 0 -1.721753 0.427208 1.949182 35 1 0 -0.154809 -2.176401 -1.669822 36 1 0 -1.811687 -2.712784 -1.320784 37 1 0 -0.436238 -3.529543 -0.556784 38 1 0 -1.005258 1.178599 -1.369852 39 1 0 -2.756040 0.015039 -2.535242 40 1 0 -5.984596 -1.252126 0.993808 41 1 0 -5.164881 -0.288985 -3.112984 42 1 0 -3.601887 2.117661 2.214156 43 1 0 3.096821 -1.312777 3.220010 44 1 0 -2.862583 4.390589 -1.196805 45 1 0 5.149705 -1.170721 2.197749 46 1 0 3.056730 0.090509 -1.332985 47 1 0 7.276185 -0.436154 1.212184 48 1 0 5.202025 0.821051 -2.340256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603178 4.266616 6.291530 0.000000 5 N 5.071042 3.492560 6.085631 2.958893 0.000000 6 N 2.560267 5.325587 8.703584 3.095441 4.803231 7 N 5.961661 4.630780 6.401654 2.828032 1.353237 8 N 7.154695 4.691901 5.975994 4.775380 2.188461 9 N 9.349837 12.805250 15.742134 9.479360 11.039010 10 C 3.851524 2.893288 5.669159 1.405815 2.467429 11 C 2.835542 3.116447 6.370367 2.391567 3.829669 12 C 3.661392 2.935491 6.370876 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855184 14 C 3.922273 4.134029 6.402152 2.818229 5.018895 15 C 1.745966 4.153753 7.835828 3.016230 4.308510 16 C 5.231400 1.353049 3.587831 3.733784 3.362909 17 C 6.247530 3.614075 3.610181 2.745296 3.620830 18 C 2.535069 6.243954 9.959482 4.363632 5.646585 19 C 6.538403 2.333588 2.343382 4.863911 4.390942 20 C 7.394974 4.108410 2.353587 4.132988 4.593521 21 C 5.937408 3.555698 5.814129 4.190673 1.341071 22 C 1.716224 6.002644 10.141791 5.112996 5.860041 23 C 7.493173 3.588235 1.340296 4.989199 4.892305 24 C 3.982661 7.617119 11.111812 5.146907 6.593840 25 C 7.096602 5.170896 6.301265 4.036130 2.088695 26 C 4.708262 8.719838 12.419110 6.528631 7.775112 27 C 4.968190 8.013112 11.033581 4.830069 6.594116 28 C 6.082094 9.986499 13.516879 7.442360 8.778429 29 C 6.286820 9.373244 12.249913 6.000491 7.747661 30 C 6.761086 10.280978 13.441309 7.216834 8.767247 31 C 8.192490 11.673303 14.701655 8.444501 10.004351 32 H 2.777007 2.372484 6.074001 3.303616 4.076892 33 H 3.338415 3.901872 7.420359 2.565136 2.075202 34 H 3.336901 2.312710 6.391719 3.351554 2.059514 35 H 4.386457 4.980962 6.952666 2.527036 5.198402 36 H 4.789863 3.949286 5.472959 3.107547 5.152068 37 H 3.830238 4.650601 7.094708 3.845662 5.928533 38 H 5.213105 4.582602 6.355710 0.972386 2.491091 39 H 6.453392 4.491303 4.493917 2.326342 3.858571 40 H 6.945158 2.570810 2.607633 5.835572 5.078158 41 H 8.347631 5.191295 2.596876 4.752234 5.402227 42 H 5.814299 3.127756 5.824818 4.845487 2.128442 43 H 2.453390 6.810718 11.099977 6.152564 6.675029 44 H 8.044152 6.173557 6.755967 4.637674 3.129481 45 H 4.442691 8.712071 12.664288 7.040817 8.069340 46 H 4.894776 7.377803 10.104003 3.874615 5.877003 47 H 6.784171 10.854057 14.514230 8.489821 9.715220 48 H 7.107579 9.835954 12.359838 6.139618 8.008584 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973449 2.255307 0.000000 9 N 7.611104 10.680523 12.748271 0.000000 10 C 3.200172 2.981600 4.423331 10.324811 0.000000 11 C 2.490238 4.472454 5.863312 10.042292 1.558599 12 C 3.541245 2.429310 3.603095 10.334481 1.548934 13 C 4.650010 3.362069 4.201282 11.772544 1.536012 14 C 3.032874 5.406400 6.925540 10.122321 2.553259 15 C 1.296653 4.929666 6.483988 8.868018 2.546135 16 C 5.507935 4.198663 4.377099 12.877841 2.574836 17 C 5.473219 3.653240 4.519135 12.161086 2.547703 18 C 1.378992 6.022140 7.793608 6.865183 4.407849 19 C 6.840795 5.094333 4.849014 14.176880 3.864532 20 C 6.812755 4.642362 4.977037 13.517859 3.841982 21 C 6.040696 2.199887 1.322736 12.280539 3.533174 22 C 2.313651 6.499025 7.976468 7.768113 4.789614 23 C 7.379225 5.254937 5.111216 14.443808 4.328870 24 C 2.457148 6.729926 8.657658 5.389705 5.510401 25 C 6.436829 1.322013 1.355127 11.784989 4.084809 26 C 3.735502 7.964021 9.807222 4.831774 6.813814 27 C 2.838203 6.450395 8.553008 4.833433 5.537783 28 C 4.872706 8.807753 10.731126 3.509085 7.905295 29 C 4.220960 7.461229 9.593910 3.510731 6.830985 30 C 5.068041 8.584772 10.634994 2.595290 7.914019 31 C 6.469444 9.714153 11.780094 1.159791 9.235015 32 H 3.327487 4.962622 5.977130 10.938245 2.141369 33 H 2.951515 2.718514 4.199877 9.345457 2.163476 34 H 3.976334 3.304518 3.917401 10.975237 2.197464 35 H 2.803758 5.331236 7.108110 9.337661 2.827460 36 H 4.066468 5.510929 6.830768 11.083736 2.770463 37 H 3.274998 6.411620 7.883260 10.192316 3.500292 38 H 3.764312 1.996873 4.087491 9.635978 1.934687 39 H 5.242355 3.554707 4.842236 11.456422 2.710672 40 H 7.576873 5.913976 5.370747 15.019898 4.726423 41 H 7.552463 5.229932 5.584469 13.925190 4.710794 42 H 6.364416 3.227649 2.151829 12.875944 3.923150 43 H 3.355993 7.346552 8.722821 7.733464 5.805878 44 H 7.160245 2.101066 2.149709 11.985184 4.924150 45 H 4.091083 8.422407 10.118327 5.633871 7.122890 46 H 2.466949 5.636597 7.806190 5.652137 4.733041 47 H 5.836159 9.788777 11.652362 3.490276 8.894199 48 H 4.853305 7.545088 9.732828 3.492901 7.143035 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849586 4.491622 17 C 3.561993 3.642069 1.394810 3.622536 4.909164 18 C 3.672102 4.400831 5.887070 4.292275 2.217468 19 C 4.449647 4.387737 2.448794 4.871439 5.830570 20 C 4.739868 4.801617 2.438290 4.685711 6.164759 21 C 4.828278 2.528849 3.454654 6.032433 5.409219 22 C 3.915571 4.543217 6.178594 4.770865 2.436467 23 C 5.074372 5.076028 2.792961 5.197873 6.527211 24 C 4.939033 5.509502 7.016594 5.349857 3.585025 25 C 5.612303 3.474089 4.081520 6.530614 6.170596 26 C 6.159492 6.689223 8.322411 6.587544 4.722770 27 C 5.220281 5.693158 7.001657 5.434455 4.122904 28 C 7.352167 7.800726 9.418722 7.671522 5.972018 29 C 6.581469 6.962100 8.269282 6.702004 5.507719 30 C 7.534776 7.920678 9.396832 7.722596 6.301285 31 C 8.915410 9.243629 10.698151 9.036384 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062789 35 H 2.166128 4.185474 3.545707 1.090457 2.752219 36 H 2.171153 4.246274 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726577 38 H 3.223503 2.422061 2.716991 3.776157 3.753186 39 H 3.745541 3.883467 2.129417 3.619043 4.932958 40 H 5.164523 5.067022 3.424223 5.655716 6.474245 41 H 5.619644 5.710777 3.422446 5.384839 7.020062 42 H 4.984793 2.864843 3.749555 6.270964 5.561885 43 H 4.950745 5.414050 7.177967 5.814508 3.496235 44 H 6.468160 4.457167 4.879812 7.254315 7.021537 45 H 6.339698 6.909229 8.604562 6.862976 4.847313 46 H 4.573952 5.045296 6.138879 4.715717 3.720016 47 H 8.288882 8.727432 10.410875 8.628995 6.866793 48 H 7.047588 7.361226 8.504333 7.054742 6.140448 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793875 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154199 6.828288 4.223146 4.787201 22 C 6.651571 7.277217 1.367456 8.006415 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766028 1.475714 9.249707 9.138942 25 C 4.674016 4.182134 7.305872 5.286759 4.844208 26 C 9.119991 9.130659 2.510380 10.485503 10.497981 27 C 8.066295 7.523138 2.483068 9.373308 8.901622 28 C 10.307850 10.118168 3.780687 11.666208 11.498524 29 C 9.384196 8.687934 3.762729 10.673090 10.054907 30 C 10.427979 9.922270 4.269929 11.753248 11.299915 31 C 11.775247 11.141322 5.705404 13.085554 12.508580 32 H 2.753709 3.842856 4.310543 3.981001 4.812574 33 H 4.137417 4.473397 3.607831 5.461303 5.725703 34 H 2.924686 4.164680 4.682057 4.205564 5.163171 35 H 4.574981 3.832640 4.105476 5.597487 4.991549 36 H 3.392012 2.997364 5.355275 4.177791 3.849484 37 H 4.569206 4.624481 4.322829 5.536289 5.579587 38 H 3.998266 2.880395 4.907300 5.047643 4.194140 39 H 3.349861 1.083013 6.583163 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400893 4.638274 7.077430 4.050047 5.152024 43 H 7.568296 8.314296 2.211833 8.912772 9.570695 44 H 5.558715 4.721628 8.034109 6.054354 5.274921 45 H 9.259383 9.532728 2.740658 10.625305 10.872733 46 H 7.287544 6.551015 2.670797 8.552497 7.921238 47 H 11.248257 11.153812 4.655690 12.614226 12.531874 48 H 9.708743 8.758035 4.630041 10.943864 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794281 8.840247 0.000000 24 C 7.829277 2.538730 9.780062 0.000000 25 C 2.089990 7.711081 5.337753 8.006618 0.000000 26 C 8.953545 3.033738 11.087590 1.400236 9.207863 27 C 7.896587 3.763326 9.716034 1.400044 7.711972 28 C 9.981708 4.413858 12.185012 2.421473 10.024029 29 C 9.042166 4.946641 10.945733 2.421408 8.664303 30 C 10.022867 5.209769 12.122485 2.794417 9.778714 31 C 11.253654 6.621354 13.393871 4.229915 10.857576 32 H 4.831871 4.222488 4.841607 5.693525 5.970051 33 H 3.241121 3.836195 6.112124 4.600700 3.883501 34 H 2.645705 4.503995 5.151885 5.938423 4.135604 35 H 6.340305 4.877277 5.742999 4.911788 6.511200 36 H 6.021303 5.792507 4.343432 6.409693 6.494504 37 H 6.910458 4.659540 5.958470 5.393180 7.551617 38 H 3.708023 5.652588 5.092815 5.579105 3.189907 39 H 4.607731 7.257084 3.370056 7.384755 4.200474 40 H 4.708902 8.511658 2.161045 9.969474 6.012570 41 H 5.595779 9.416787 2.143682 9.809141 5.324036 42 H 1.080353 6.922711 4.875012 8.198068 3.149384 43 H 7.616011 1.079835 9.810052 2.943351 8.514810 44 H 3.134032 8.550221 5.900661 8.599090 1.080329 45 H 9.170508 2.746955 11.342241 2.161772 9.649604 46 H 7.207915 4.023333 8.800286 2.145806 6.904984 47 H 10.881904 5.078139 13.181350 3.404477 10.986186 48 H 9.309656 5.884910 11.086390 3.404585 8.693529 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805357 6.145120 8.074225 7.523536 8.389466 33 H 5.741817 4.807122 6.813684 6.044128 6.944298 34 H 7.004588 6.341971 8.210333 7.650971 8.496079 35 H 6.207014 4.750872 7.156724 5.931112 7.039577 36 H 7.668319 6.413748 8.735340 7.651619 8.729687 37 H 6.494863 5.649298 7.607966 6.895913 7.784568 38 H 6.938017 5.164386 7.776937 6.238534 7.474527 39 H 8.777679 6.964124 9.657505 8.036331 9.329504 40 H 11.147365 10.200572 12.376783 11.527569 12.552409 41 H 11.190841 9.444734 12.118782 10.519532 11.815023 42 H 9.254189 8.431769 10.364942 9.635350 10.539072 43 H 2.931792 4.299645 4.260696 5.300793 5.285375 44 H 9.803735 8.154157 10.512457 8.987107 10.140341 45 H 1.084404 3.401711 2.132162 3.872102 3.385411 46 H 3.391586 1.083546 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147901 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257925 3.317148 0.000000 34 H 9.859973 2.596391 1.778836 0.000000 35 H 8.288801 3.058564 4.272307 4.725599 0.000000 36 H 10.016823 2.494692 4.740902 4.534349 1.776170 37 H 9.103415 2.476313 4.895687 4.856778 1.774556 38 H 8.640466 4.034845 2.565179 3.477635 3.474085 39 H 10.479683 4.295677 4.508388 4.620573 3.509667 40 H 13.911382 4.513901 6.141293 4.680249 6.475773 41 H 12.960227 5.787052 6.573644 6.163894 5.544897 42 H 11.818346 4.753974 3.635546 2.542193 6.738443 43 H 6.625767 5.158463 4.667440 5.278371 5.935436 44 H 11.123745 6.907358 4.773284 5.187207 7.119069 45 H 4.584176 6.831634 6.000038 7.059185 6.641337 46 H 4.599204 5.581939 4.261181 5.806883 3.945417 47 H 2.674589 8.949805 7.729693 9.069259 8.158069 48 H 2.675618 8.054452 6.494149 8.154329 6.174938 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131730 4.675451 2.403589 0.000000 40 H 4.990394 6.194775 6.024045 4.948079 0.000000 41 H 4.508957 6.276578 4.742865 2.495743 4.297129 42 H 6.247705 7.042042 4.524317 5.262439 4.303721 43 H 6.831711 5.626786 6.640846 8.315167 9.350496 44 H 7.181759 8.308144 3.714362 4.576921 6.810726 45 H 7.951038 6.659898 7.492039 9.290211 11.199498 46 H 5.617836 5.089999 4.205359 5.936279 9.431978 47 H 9.705070 8.495868 8.823641 10.718783 13.287657 48 H 7.919562 7.341556 6.292844 8.001154 11.855569 41 42 43 44 45 41 H 0.000000 42 H 6.050894 0.000000 43 H 10.459956 7.592914 0.000000 44 H 5.556143 4.165025 9.356876 0.000000 45 H 11.634948 9.349016 2.297723 10.327048 0.000000 46 H 8.420647 7.812090 4.764513 7.317616 4.293871 47 H 13.172277 11.218663 4.718784 11.484568 2.456185 48 H 10.454761 9.996636 6.316776 8.893086 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621010792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199570299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3212 2879. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000374 -0.000002674 -0.000001784 2 9 0.000000239 -0.000001816 -0.000000384 3 9 -0.000000199 0.000001445 0.000000086 4 8 -0.000000134 0.000001327 0.000000510 5 7 0.000000083 -0.000000513 0.000002190 6 7 0.000000382 -0.000000182 -0.000001219 7 7 -0.000000142 0.000000461 0.000003132 8 7 0.000000059 -0.000000547 0.000004353 9 7 -0.000000208 0.000001619 -0.000000094 10 6 -0.000000053 0.000000086 0.000000014 11 6 -0.000000029 -0.000000235 -0.000001519 12 6 0.000000188 -0.000001072 0.000001103 13 6 -0.000000039 0.000000501 0.000000169 14 6 -0.000000139 0.000000918 -0.000002338 15 6 -0.000000174 -0.000001109 -0.000001228 16 6 -0.000000002 -0.000000479 -0.000000208 17 6 -0.000000174 0.000001834 0.000000349 18 6 0.000000452 -0.000001149 -0.000001159 19 6 0.000000017 -0.000000198 -0.000000235 20 6 -0.000000394 0.000002125 0.000000317 21 6 0.000000156 -0.000001457 0.000003248 22 6 0.000000287 -0.000002386 -0.000001812 23 6 -0.000000098 0.000001101 0.000000192 24 6 -0.000000047 -0.000000606 -0.000001115 25 6 0.000000248 0.000000160 0.000004095 26 6 -0.000000119 -0.000001293 -0.000001480 27 6 -0.000000073 0.000000645 -0.000000178 28 6 0.000000122 -0.000000767 -0.000001180 29 6 -0.000000243 0.000001346 -0.000000203 30 6 -0.000000118 0.000000571 -0.000000552 31 6 -0.000000054 0.000001179 -0.000000313 32 1 0.000000151 -0.000001112 -0.000001713 33 1 0.000000181 -0.000001145 0.000001235 34 1 0.000000256 -0.000002016 0.000000791 35 1 -0.000000236 0.000001692 -0.000002122 36 1 -0.000000209 0.000001328 -0.000002432 37 1 -0.000000075 0.000000527 -0.000003457 38 1 -0.000000188 0.000001379 0.000001454 39 1 -0.000000363 0.000002573 0.000000445 40 1 0.000000155 -0.000000985 -0.000000377 41 1 -0.000000410 0.000003187 0.000000526 42 1 0.000000301 -0.000002262 0.000002820 43 1 0.000000381 -0.000003315 -0.000001709 44 1 -0.000000165 0.000001259 0.000004966 45 1 0.000000338 -0.000002345 -0.000001808 46 1 -0.000000190 0.000001378 -0.000000239 47 1 0.000000210 -0.000001354 -0.000001367 48 1 -0.000000305 0.000002378 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001370 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 0.000000077 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 29 57 91 DE= -3.32D-11 DEPred=-4.75D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00245 0.00283 0.00380 0.00497 Eigenvalues --- 0.00609 0.01002 0.01154 0.01470 0.01600 Eigenvalues --- 0.01705 0.01879 0.02038 0.02070 0.02100 Eigenvalues --- 0.02110 0.02152 0.02186 0.02194 0.02201 Eigenvalues --- 0.02213 0.02217 0.02226 0.02243 0.02262 Eigenvalues --- 0.02276 0.02286 0.02317 0.02348 0.02463 Eigenvalues --- 0.02540 0.02769 0.02922 0.03743 0.03956 Eigenvalues --- 0.04957 0.05095 0.05485 0.05575 0.05625 Eigenvalues --- 0.05717 0.05855 0.06420 0.06690 0.06770 Eigenvalues --- 0.07903 0.08235 0.08369 0.09383 0.12261 Eigenvalues --- 0.13333 0.13895 0.15083 0.15796 0.15918 Eigenvalues --- 0.15987 0.16001 0.16004 0.16005 0.16020 Eigenvalues --- 0.16037 0.16069 0.16157 0.16293 0.16792 Eigenvalues --- 0.17630 0.19137 0.21012 0.21661 0.22314 Eigenvalues --- 0.22616 0.22773 0.22837 0.23684 0.24113 Eigenvalues --- 0.24168 0.24589 0.24637 0.24938 0.25150 Eigenvalues --- 0.25250 0.25727 0.25888 0.26743 0.27409 Eigenvalues --- 0.28043 0.29550 0.29670 0.31419 0.32172 Eigenvalues --- 0.32491 0.33105 0.34019 0.34403 0.34523 Eigenvalues --- 0.34581 0.34672 0.34798 0.34887 0.35294 Eigenvalues --- 0.35477 0.35546 0.35563 0.35599 0.35656 Eigenvalues --- 0.35692 0.35815 0.35976 0.36036 0.36325 Eigenvalues --- 0.37135 0.40062 0.41847 0.42106 0.42673 Eigenvalues --- 0.43106 0.43842 0.44352 0.45904 0.46315 Eigenvalues --- 0.46569 0.46795 0.47440 0.47600 0.47910 Eigenvalues --- 0.47955 0.49252 0.49904 0.51227 0.52383 Eigenvalues --- 0.53203 0.53604 0.54903 0.55840 0.60953 Eigenvalues --- 0.63609 0.67231 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.07202141D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56174 0.43826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 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A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 -0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A59 2.25047 -0.00000 -0.00000 0.00000 -0.00000 2.25047 A60 2.06852 0.00000 -0.00000 0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 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0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12307 0.00000 0.00000 -0.00000 0.00000 -3.12307 D87 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D88 0.00395 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92879 0.00000 0.00002 0.00000 0.00002 -2.92877 D90 0.21452 0.00000 0.00002 -0.00000 0.00002 0.21454 D91 0.22790 0.00000 0.00002 -0.00000 0.00002 0.22791 D92 -2.91198 0.00000 0.00002 -0.00000 0.00002 -2.91196 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02507 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11823 0.00000 0.00000 -0.00000 0.00000 -3.11823 D105 3.13221 -0.00000 -0.00000 0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12301 0.00000 -0.00000 -0.00000 -0.00000 3.12301 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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=-2.356764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710339 2.595246 2 9 0 -3.549841 -0.978274 1.772312 3 9 0 -6.993178 -0.951991 -1.392063 4 8 0 -0.814879 0.230125 -1.271331 5 7 0 -2.110114 2.017341 0.699271 6 7 0 1.553252 -1.056714 0.251085 7 7 0 -1.842828 2.724449 -0.423140 8 7 0 -3.649939 3.570786 0.627798 9 7 0 8.624546 1.003986 -1.667041 10 6 0 -1.512283 -0.225092 -0.138759 11 6 0 -0.879972 -1.585517 0.283918 12 6 0 -1.358436 0.815096 0.998577 13 6 0 -2.998291 -0.432514 -0.467531 14 6 0 -0.816995 -2.562776 -0.894365 15 6 0 0.486861 -1.414902 0.895929 16 6 0 -3.943201 -0.794329 0.490838 17 6 0 -3.470589 -0.256755 -1.768122 18 6 0 2.655285 -0.987990 1.077171 19 6 0 -5.286950 -0.974759 0.214084 20 6 0 -4.810327 -0.427833 -2.099022 21 6 0 -3.193794 2.528138 1.301927 22 6 0 2.412468 -1.306141 2.384747 23 6 0 -5.696812 -0.783852 -1.096163 24 6 0 3.949634 -0.574730 0.501317 25 6 0 -2.793060 3.643559 -0.419500 26 6 0 5.148105 -0.723043 1.210071 27 6 0 3.983999 -0.018852 -0.783183 28 6 0 6.352219 -0.316738 0.658018 29 6 0 5.183036 0.388919 -1.346199 30 6 0 6.372924 0.242752 -0.624807 31 6 0 7.618200 0.663578 -1.201740 32 1 0 -1.533998 -2.002966 1.054619 33 1 0 -0.303032 1.077059 1.095235 34 1 0 -1.721744 0.427214 1.949176 35 1 0 -0.154811 -2.176411 -1.669821 36 1 0 -1.811690 -2.712792 -1.320781 37 1 0 -0.436242 -3.529550 -0.556778 38 1 0 -1.005260 1.178587 -1.369865 39 1 0 -2.756043 0.015020 -2.535246 40 1 0 -5.984596 -1.252108 0.993821 41 1 0 -5.164886 -0.289002 -3.112980 42 1 0 -3.601867 2.117677 2.214155 43 1 0 3.096820 -1.312793 3.220009 44 1 0 -2.862578 4.390583 -1.196824 45 1 0 5.149708 -1.170766 2.197731 46 1 0 3.056719 0.090555 -1.332962 47 1 0 7.276187 -0.436189 1.212170 48 1 0 5.202012 0.821108 -2.340229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603185 4.266616 6.291530 0.000000 5 N 5.071053 3.492555 6.085632 2.958893 0.000000 6 N 2.560267 5.325584 8.703583 3.095440 4.803222 7 N 5.961674 4.630774 6.401651 2.828031 1.353237 8 N 7.154704 4.691895 5.976002 4.775382 2.188460 9 N 9.349836 12.805241 15.742133 9.479355 11.038987 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116451 6.370366 2.391567 3.829668 12 C 3.661402 2.935489 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134037 6.402154 2.818227 5.018895 15 C 1.745966 4.153752 7.835827 3.016232 4.308509 16 C 5.231400 1.353050 3.587831 3.733784 3.362906 17 C 6.247531 3.614075 3.610181 2.745296 3.620833 18 C 2.535069 6.243950 9.959481 4.363634 5.646579 19 C 6.538402 2.333588 2.343382 4.863911 4.390940 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937416 3.555694 5.814138 4.190675 1.341071 22 C 1.716224 6.002642 10.141790 5.113002 5.860044 23 C 7.493172 3.588235 1.340296 4.989199 4.892306 24 C 3.982661 7.617113 11.111811 5.146907 6.593828 25 C 7.096613 5.170889 6.301266 4.036131 2.088695 26 C 4.708263 8.719835 12.419108 6.528633 7.775112 27 C 4.968189 8.013101 11.033580 4.830062 6.594086 28 C 6.082094 9.986495 13.516878 7.442361 8.778423 29 C 6.286819 9.373232 12.249912 6.000484 7.747629 30 C 6.761086 10.280970 13.441308 7.216831 8.767228 31 C 8.192490 11.673295 14.701654 8.444497 10.004330 32 H 2.777005 2.372488 6.073998 3.303616 4.076893 33 H 3.338428 3.901871 7.420360 2.565135 2.075202 34 H 3.336908 2.312708 6.391721 3.351554 2.059514 35 H 4.386454 4.980967 6.952669 2.527034 5.198400 36 H 4.789858 3.949297 5.472963 3.107546 5.152070 37 H 3.830229 4.650610 7.094711 3.845661 5.928533 38 H 5.213116 4.582600 6.355708 0.972386 2.491091 39 H 6.453394 4.491303 4.493917 2.326342 3.858576 40 H 6.945156 2.570809 2.607633 5.835572 5.078156 41 H 8.347630 5.191295 2.596876 4.752234 5.402231 42 H 5.814303 3.127754 5.824831 4.845489 2.128442 43 H 2.453390 6.810715 11.099975 6.152570 6.675034 44 H 8.044164 6.173550 6.755966 4.637675 3.129481 45 H 4.442692 8.712071 12.664286 7.040822 8.069351 46 H 4.894773 7.377789 10.104001 3.874603 5.876959 47 H 6.784172 10.854055 14.514229 8.489823 9.715222 48 H 7.107577 9.835940 12.359837 6.139608 8.008541 6 7 8 9 10 6 N 0.000000 7 N 5.126903 0.000000 8 N 6.973440 2.255306 0.000000 9 N 7.611103 10.680505 12.748243 0.000000 10 C 3.200168 2.981598 4.423333 10.324804 0.000000 11 C 2.490238 4.472453 5.863313 10.042291 1.558599 12 C 3.541235 2.429310 3.603095 10.334463 1.548933 13 C 4.650008 3.362065 4.201286 11.772539 1.536012 14 C 3.032878 5.406398 6.925543 10.122327 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546135 16 C 5.507932 4.198657 4.377098 12.877835 2.574837 17 C 5.473218 3.653240 4.519145 12.161084 2.547703 18 C 1.378992 6.022139 7.793601 6.865183 4.407848 19 C 6.840793 5.094328 4.849015 14.176875 3.864532 20 C 6.812755 4.642361 4.977048 13.517859 3.841982 21 C 6.040685 2.199888 1.322737 12.280512 3.533176 22 C 2.313651 6.499033 7.976470 7.768113 4.789616 23 C 7.379224 5.254934 5.111223 14.443806 4.328870 24 C 2.457147 6.729920 8.657644 5.389705 5.510398 25 C 6.436822 1.322013 1.355127 11.784966 4.084810 26 C 3.735499 7.964026 9.807220 4.831774 6.813814 27 C 2.838204 6.450367 8.552974 4.833433 5.537773 28 C 4.872704 8.807753 10.731119 3.509085 7.905293 29 C 4.220961 7.461200 9.593872 3.510731 6.830975 30 C 5.068041 8.584758 10.634971 2.595290 7.914013 31 C 6.469444 9.714137 11.780068 1.159790 9.235009 32 H 3.327487 4.962621 5.977132 10.938245 2.141369 33 H 2.951502 2.718516 4.199876 9.345434 2.163476 34 H 3.976323 3.304518 3.917400 10.975217 2.197464 35 H 2.803762 5.331233 7.108111 9.337668 2.827459 36 H 4.066472 5.510928 6.830774 11.083743 2.770464 37 H 3.275003 6.411618 7.883263 10.192325 3.500292 38 H 3.764311 1.996872 4.087493 9.635972 1.934687 39 H 5.242354 3.554709 4.842248 11.456423 2.710672 40 H 7.576871 5.913969 5.370746 15.019892 4.726423 41 H 7.552463 5.229933 5.584483 13.925192 4.710794 42 H 6.364404 3.227649 2.151829 12.875913 3.923153 43 H 3.355993 7.346563 8.722824 7.733464 5.805881 44 H 7.160240 2.101066 2.149709 11.985163 4.924150 45 H 4.091080 8.422424 10.118339 5.633871 7.122893 46 H 2.466951 5.636553 7.806142 5.652137 4.733026 47 H 5.836157 9.788785 11.652363 3.490277 8.894199 48 H 4.853306 7.545045 9.732777 3.492901 7.143022 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170516 3.086917 1.393641 3.849592 4.491621 17 C 3.561991 3.642071 1.394810 3.622534 4.909164 18 C 3.672102 4.400824 5.887069 4.292276 2.217468 19 C 4.449648 4.387737 2.448794 4.871444 5.830569 20 C 4.739866 4.801619 2.438290 4.685711 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543218 6.178594 4.770863 2.436467 23 C 5.074371 5.076029 2.792961 5.197876 6.527210 24 C 4.939033 5.509491 7.016591 5.349860 3.585025 25 C 5.612303 3.474089 4.081519 6.530615 6.170597 26 C 6.159491 6.689221 8.322410 6.587539 4.722769 27 C 5.220283 5.693132 7.001651 5.434468 4.122905 28 C 7.352166 7.800720 9.418721 7.671519 5.972017 29 C 6.581470 6.962073 8.269276 6.702017 5.507719 30 C 7.534775 7.920661 9.396828 7.722602 6.301284 31 C 8.915410 9.243611 10.698147 9.036390 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179840 2.621740 34 H 2.744585 1.089074 2.865166 4.224255 3.062785 35 H 2.166128 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745537 3.883469 2.129417 3.619038 4.932957 40 H 5.164524 5.067022 3.424223 5.655722 6.474244 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984794 2.864843 3.749562 6.270969 5.561881 43 H 4.950745 5.414054 7.177968 5.814506 3.496235 44 H 6.468160 4.457167 4.879810 7.254316 7.021539 45 H 6.339695 6.909237 8.604564 6.862965 4.847311 46 H 4.573954 5.045258 6.138870 4.715739 3.720017 47 H 8.288880 8.727431 10.410874 8.628989 6.866792 48 H 7.047590 7.361192 8.504325 7.054760 6.140449 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793875 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154208 6.828280 4.223150 4.787212 22 C 6.651570 7.277218 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766027 1.475714 9.249704 9.138942 25 C 4.674012 4.182138 7.305870 5.286755 4.844212 26 C 9.119990 9.130659 2.510380 10.485501 10.497981 27 C 8.066287 7.523136 2.483068 9.373302 8.901621 28 C 10.307847 10.118168 3.780686 11.666205 11.498524 29 C 9.384188 8.687931 3.762729 10.673084 10.054906 30 C 10.427973 9.922269 4.269929 11.753244 11.299915 31 C 11.775241 11.141322 5.705404 13.085550 12.508580 32 H 2.753709 3.842852 4.310543 3.981000 4.812570 33 H 4.137417 4.473398 3.607824 5.461303 5.725704 34 H 2.924686 4.164682 4.682048 4.205564 5.163173 35 H 4.574985 3.832640 4.105478 5.597492 4.991549 36 H 3.392020 2.997363 5.355276 4.177799 3.849483 37 H 4.569212 4.624479 4.322830 5.536295 5.579586 38 H 3.998264 2.880393 4.907304 5.047640 4.194138 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400898 4.638285 7.077418 4.050056 5.152038 43 H 7.568294 8.314297 2.211833 8.912770 9.570696 44 H 5.558710 4.721631 8.034109 6.054348 5.274923 45 H 9.259383 9.532729 2.740658 10.625305 10.872733 46 H 7.287534 6.551011 2.670796 8.552489 7.921237 47 H 11.248256 11.153813 4.655689 12.614224 12.531875 48 H 9.708733 8.758031 4.630041 10.943856 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829261 2.538730 9.780061 0.000000 25 C 2.089990 7.711087 5.337754 8.006609 0.000000 26 C 8.953541 3.033739 11.087589 1.400236 9.207867 27 C 7.896553 3.763323 9.716031 1.400044 7.711942 28 C 9.981699 4.413859 12.185011 2.421473 10.024028 29 C 9.042130 4.946639 10.945730 2.421408 8.664270 30 C 10.022843 5.209769 12.122483 2.794417 9.778696 31 C 11.253628 6.621354 13.393869 4.229916 10.857556 32 H 4.831873 4.222488 4.841603 5.693525 5.970051 33 H 3.241120 3.836199 6.112125 4.600686 3.883501 34 H 2.645704 4.503993 5.151886 5.938410 4.135604 35 H 6.340307 4.877275 5.743002 4.911792 6.511199 36 H 6.021309 5.792505 4.343436 6.409696 6.494505 37 H 6.910461 4.659535 5.958472 5.393184 7.551618 38 H 3.708024 5.652597 5.092813 5.579105 3.189907 39 H 4.607741 7.257087 3.370056 7.384756 4.200482 40 H 4.708903 8.511656 2.161045 9.969470 6.012565 41 H 5.595792 9.416787 2.143682 9.809142 5.324043 42 H 1.080353 6.922706 4.875025 8.198050 3.149385 43 H 7.616011 1.079835 9.810050 2.943351 8.514818 44 H 3.134033 8.550230 5.900660 8.599084 1.080329 45 H 9.170517 2.746958 11.342241 2.161772 9.649621 46 H 7.207869 4.023330 8.800282 2.145806 6.904938 47 H 10.881903 5.078141 13.181349 3.404477 10.986193 48 H 9.309609 5.884908 11.086386 3.404585 8.693481 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805356 6.145121 8.074223 7.523536 8.389466 33 H 5.741815 4.807089 6.813677 6.044095 6.944278 34 H 7.004583 6.341944 8.210325 7.650944 8.496061 35 H 6.207010 4.750888 7.156722 5.931128 7.039583 36 H 7.668315 6.413761 8.735338 7.651631 8.729692 37 H 6.494856 5.649317 7.607962 6.895932 7.784576 38 H 6.938023 5.164374 7.776941 6.238521 7.474523 39 H 8.777681 6.964124 9.657507 8.036331 9.329505 40 H 11.147362 10.200565 12.376780 11.527561 12.552404 41 H 11.190842 9.444735 12.118783 10.519534 11.815025 42 H 9.254181 8.431734 10.364929 9.635312 10.539046 43 H 2.931795 4.299641 4.260698 5.300790 5.285374 44 H 9.803741 8.154129 10.512459 8.987076 10.140325 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257904 3.317150 0.000000 34 H 9.859953 2.596393 1.778836 0.000000 35 H 8.288808 3.058564 4.272303 4.725598 0.000000 36 H 10.016829 2.494692 4.740902 4.534351 1.776170 37 H 9.103424 2.476313 4.895685 4.856778 1.774556 38 H 8.640460 4.034845 2.565180 3.477635 3.474083 39 H 10.479684 4.295672 4.508390 4.620575 3.509664 40 H 13.911376 4.513901 6.141292 4.680249 6.475778 41 H 12.960229 5.787047 6.573646 6.163896 5.544896 42 H 11.818318 4.753978 3.635544 2.542192 6.738446 43 H 6.625766 5.158462 4.667446 5.278371 5.935434 44 H 11.123726 6.907358 4.773285 5.187207 7.119069 45 H 4.584177 6.831631 6.000049 7.059190 6.641325 46 H 4.599204 5.581941 4.261134 5.806847 3.945446 47 H 2.674589 8.949803 7.729693 9.069256 8.158063 48 H 2.675618 8.054454 6.494108 8.154296 6.174960 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131723 4.675445 2.403589 0.000000 40 H 4.990403 6.194782 6.024042 4.948079 0.000000 41 H 4.508954 6.276575 4.742864 2.495743 4.297129 42 H 6.247714 7.042046 4.524318 5.262451 4.303727 43 H 6.831708 5.626780 6.640857 8.315170 9.350492 44 H 7.181759 8.308144 3.714362 4.576928 6.810718 45 H 7.951027 6.659881 7.492051 9.290213 11.199497 46 H 5.617857 5.090030 4.205336 5.936278 9.431969 47 H 9.705064 8.495859 8.823648 10.718785 13.287654 48 H 7.919580 7.341582 6.292823 8.001153 11.855560 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459956 7.592909 0.000000 44 H 5.556149 4.165025 9.356887 0.000000 45 H 11.634948 9.349020 2.297732 10.327067 0.000000 46 H 8.420649 7.812044 4.764508 7.317571 4.293871 47 H 13.172277 11.218657 4.718788 11.484578 2.456186 48 H 10.454763 9.996589 6.316772 8.893039 4.956146 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628124 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623587129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202146653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000330 -0.000002612 -0.000001690 2 9 0.000000262 -0.000001817 -0.000000421 3 9 -0.000000198 0.000001440 0.000000089 4 8 -0.000000192 0.000001278 0.000000422 5 7 0.000000090 -0.000000740 0.000002507 6 7 -0.000000006 -0.000000408 -0.000001215 7 7 0.000000097 0.000000421 0.000003202 8 7 0.000000038 -0.000000710 0.000004227 9 7 -0.000000290 0.000001562 -0.000000040 10 6 -0.000000011 0.000000179 0.000000089 11 6 0.000000055 -0.000000393 -0.000001382 12 6 0.000000124 -0.000001007 0.000001120 13 6 -0.000000085 0.000000422 0.000000119 14 6 -0.000000155 0.000000920 -0.000002412 15 6 0.000000171 -0.000000878 -0.000001482 16 6 0.000000104 -0.000000513 -0.000000215 17 6 -0.000000266 0.000001825 0.000000293 18 6 0.000000136 -0.000001136 -0.000001327 19 6 0.000000034 -0.000000240 -0.000000170 20 6 -0.000000268 0.000002181 0.000000306 21 6 0.000000220 -0.000001323 0.000003058 22 6 0.000000312 -0.000002451 -0.000001538 23 6 -0.000000179 0.000001111 0.000000119 24 6 0.000000082 -0.000000560 -0.000001027 25 6 -0.000000060 0.000000468 0.000004235 26 6 0.000000144 -0.000001266 -0.000001313 27 6 -0.000000120 0.000000719 -0.000000509 28 6 0.000000084 -0.000000786 -0.000000925 29 6 -0.000000346 0.000001278 -0.000000333 30 6 -0.000000219 0.000000518 -0.000000496 31 6 0.000000185 0.000001295 -0.000000458 32 1 0.000000130 -0.000001085 -0.000001745 33 1 0.000000149 -0.000001136 0.000001233 34 1 0.000000290 -0.000001993 0.000000766 35 1 -0.000000245 0.000001673 -0.000002106 36 1 -0.000000198 0.000001343 -0.000002417 37 1 -0.000000101 0.000000552 -0.000003450 38 1 -0.000000143 0.000001380 0.000001436 39 1 -0.000000354 0.000002622 0.000000501 40 1 0.000000140 -0.000001026 -0.000000350 41 1 -0.000000439 0.000003211 0.000000514 42 1 0.000000316 -0.000002269 0.000002722 43 1 0.000000451 -0.000003323 -0.000001669 44 1 -0.000000128 0.000001222 0.000004973 45 1 0.000000304 -0.000002243 -0.000001818 46 1 -0.000000151 0.000001278 -0.000000247 47 1 0.000000202 -0.000001266 -0.000001336 48 1 -0.000000292 0.000002283 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000091 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 29 55 57 65 92 DE= -2.32D-11 DEPred=-2.36D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00006 0.00278 0.00362 0.00439 0.00524 Eigenvalues --- 0.00627 0.00950 0.01117 0.01360 0.01584 Eigenvalues --- 0.01729 0.01877 0.02033 0.02064 0.02099 Eigenvalues --- 0.02127 0.02152 0.02184 0.02191 0.02204 Eigenvalues --- 0.02213 0.02226 0.02230 0.02253 0.02274 Eigenvalues --- 0.02281 0.02291 0.02317 0.02385 0.02471 Eigenvalues --- 0.02563 0.02785 0.02857 0.03799 0.03983 Eigenvalues --- 0.04769 0.05005 0.05512 0.05546 0.05620 Eigenvalues --- 0.05718 0.05872 0.06342 0.06544 0.07085 Eigenvalues --- 0.07891 0.08266 0.08403 0.09377 0.11985 Eigenvalues --- 0.12834 0.13643 0.15096 0.15809 0.15897 Eigenvalues --- 0.15977 0.15993 0.16003 0.16005 0.16011 Eigenvalues --- 0.16024 0.16068 0.16152 0.16289 0.16919 Eigenvalues --- 0.17575 0.18774 0.20948 0.21642 0.22271 Eigenvalues --- 0.22664 0.22709 0.23133 0.23686 0.24074 Eigenvalues --- 0.24133 0.24452 0.24676 0.24924 0.25094 Eigenvalues --- 0.25176 0.25721 0.25809 0.26800 0.27252 Eigenvalues --- 0.27811 0.29456 0.29813 0.31103 0.32115 Eigenvalues --- 0.32416 0.32706 0.33976 0.34473 0.34522 Eigenvalues --- 0.34631 0.34698 0.34837 0.34974 0.35415 Eigenvalues --- 0.35456 0.35486 0.35519 0.35636 0.35675 Eigenvalues --- 0.35754 0.35821 0.35987 0.36040 0.36297 Eigenvalues --- 0.37594 0.40476 0.41695 0.42099 0.42696 Eigenvalues --- 0.42962 0.43564 0.44700 0.45718 0.46433 Eigenvalues --- 0.46606 0.46797 0.47488 0.47555 0.47878 Eigenvalues --- 0.48039 0.48918 0.49981 0.51195 0.52325 Eigenvalues --- 0.53395 0.54291 0.54672 0.56107 0.61046 Eigenvalues --- 0.63940 0.68959 1.28584 Eigenvalue 1 is 5.66D-05 Eigenvector: D91 D92 D89 D90 D67 1 -0.39228 -0.38412 -0.37330 -0.36514 0.17117 D65 D68 D66 D63 D64 1 0.16965 0.16922 0.16770 0.16333 0.16138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.19557644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92540 0.07460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 -0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92396 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.774829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710272 2.595254 2 9 0 -3.549846 -0.978331 1.772293 3 9 0 -6.993166 -0.952014 -1.392100 4 8 0 -0.814878 0.230165 -1.271305 5 7 0 -2.110153 2.017343 0.699306 6 7 0 1.553263 -1.056706 0.251081 7 7 0 -1.842854 2.724469 -0.423092 8 7 0 -3.650000 3.570765 0.627822 9 7 0 8.624581 1.003895 -1.667072 10 6 0 -1.512288 -0.225074 -0.138745 11 6 0 -0.879963 -1.585498 0.283920 12 6 0 -1.358466 0.815101 0.998606 13 6 0 -2.998291 -0.432509 -0.467532 14 6 0 -0.816982 -2.562745 -0.894371 15 6 0 0.486869 -1.414874 0.895930 16 6 0 -3.943201 -0.794361 0.490821 17 6 0 -3.470584 -0.256721 -1.768122 18 6 0 2.655295 -0.987967 1.077168 19 6 0 -5.286947 -0.974802 0.214056 20 6 0 -4.810318 -0.427808 -2.099033 21 6 0 -3.193852 2.528116 1.301946 22 6 0 2.412472 -1.306086 2.384751 23 6 0 -5.696803 -0.783865 -1.096188 24 6 0 3.949649 -0.574731 0.501308 25 6 0 -2.793101 3.643563 -0.419458 26 6 0 5.148111 -0.722999 1.210086 27 6 0 3.984028 -0.018922 -0.783222 28 6 0 6.352231 -0.316717 0.658027 29 6 0 5.183071 0.388825 -1.346244 30 6 0 6.372949 0.242703 -0.624828 31 6 0 7.618230 0.663506 -1.201767 32 1 0 -1.533984 -2.002959 1.054619 33 1 0 -0.303066 1.077076 1.095279 34 1 0 -1.721780 0.427204 1.949196 35 1 0 -0.154804 -2.176370 -1.669826 36 1 0 -1.811678 -2.712763 -1.320786 37 1 0 -0.436223 -3.529520 -0.556795 38 1 0 -1.005257 1.178630 -1.369822 39 1 0 -2.756037 0.015084 -2.535235 40 1 0 -5.984592 -1.252181 0.993782 41 1 0 -5.164874 -0.288954 -3.112990 42 1 0 -3.601936 2.117638 2.214163 43 1 0 3.096822 -1.312724 3.220015 44 1 0 -2.862616 4.390595 -1.196775 45 1 0 5.149704 -1.170667 2.197771 46 1 0 3.056756 0.090451 -1.333020 47 1 0 7.276192 -0.436133 1.212199 48 1 0 5.202057 0.820960 -2.340297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446271 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603159 4.266615 6.291533 0.000000 5 N 5.071018 3.492575 6.085629 2.958893 0.000000 6 N 2.560267 5.325594 8.703588 3.095446 4.803258 7 N 5.961631 4.630795 6.401657 2.828029 1.353237 8 N 7.154674 4.691920 5.975983 4.775375 2.188460 9 N 9.349837 12.805277 15.742147 9.479381 11.039081 10 C 3.851510 2.893286 5.669159 1.405815 2.467429 11 C 2.835541 3.116437 6.370368 2.391567 3.829670 12 C 3.661369 2.935496 6.370873 2.406270 1.449137 13 C 5.012185 2.370433 4.133248 2.419190 2.855184 14 C 3.922286 4.134007 6.402143 2.818232 5.018894 15 C 1.745966 4.153752 7.835831 3.016223 4.308514 16 C 5.231395 1.353049 3.587831 3.733785 3.362917 17 C 6.247527 3.614075 3.610181 2.745299 3.620820 18 C 2.535069 6.243962 9.959486 4.363630 5.646606 19 C 6.538402 2.333588 2.343382 4.863913 4.390947 20 C 7.394974 4.108410 2.353587 4.132990 4.593512 21 C 5.937390 3.555717 5.814118 4.190670 1.341071 22 C 1.716224 6.002647 10.141795 5.112983 5.860038 23 C 7.493173 3.588235 1.340296 4.989201 4.892303 24 C 3.982661 7.617133 11.111819 5.146914 6.593879 25 C 7.096574 5.170913 6.301262 4.036124 2.088694 26 C 4.708261 8.719847 12.419115 6.528633 7.775137 27 C 4.968192 8.013138 11.033593 4.830089 6.594186 28 C 6.082092 9.986513 13.516887 7.442368 8.778466 29 C 6.286821 9.373272 12.249926 6.000514 7.747738 30 C 6.761086 10.281001 13.441320 7.216851 8.767308 31 C 8.192490 11.673329 14.701668 8.444521 10.004418 32 H 2.777007 2.372471 6.074009 3.303616 4.076892 33 H 3.338382 3.901875 7.420357 2.565137 2.075201 34 H 3.336885 2.312715 6.391714 3.351555 2.059515 35 H 4.386469 4.980944 6.952653 2.527040 5.198404 36 H 4.789872 3.949256 5.472946 3.107553 5.152063 37 H 3.830262 4.650577 7.094700 3.845664 5.928533 38 H 5.213076 4.582608 6.355721 0.972386 2.491089 39 H 6.453390 4.491303 4.493917 2.326345 3.858556 40 H 6.945157 2.570809 2.607634 5.835573 5.078168 41 H 8.347632 5.191295 2.596876 4.752237 5.402214 42 H 5.814287 3.127776 5.824803 4.845486 2.128443 43 H 2.453389 6.810720 11.099980 6.152548 6.675021 44 H 8.044122 6.173574 6.755965 4.637668 3.129481 45 H 4.442688 8.712072 12.664291 7.040813 8.069345 46 H 4.894780 7.377835 10.104016 3.874645 5.877091 47 H 6.784168 10.854067 14.514237 8.489826 9.715249 48 H 7.107581 9.835988 12.359854 6.139649 8.008678 6 7 8 9 10 6 N 0.000000 7 N 5.126929 0.000000 8 N 6.973475 2.255307 0.000000 9 N 7.611105 10.680592 12.748360 0.000000 10 C 3.200184 2.981599 4.423328 10.324837 0.000000 11 C 2.490239 4.472453 5.863311 10.042294 1.558599 12 C 3.541274 2.429309 3.603094 10.334539 1.548934 13 C 4.650018 3.362071 4.201277 11.772565 1.536012 14 C 3.032867 5.406399 6.925533 10.122307 2.553258 15 C 1.296654 4.929664 6.483992 8.868020 2.546135 16 C 5.507941 4.198673 4.377106 12.877863 2.574836 17 C 5.473225 3.653232 4.519113 12.161101 2.547704 18 C 1.378992 6.022151 7.793631 6.865183 4.407856 19 C 6.840800 5.094343 4.849018 14.176899 3.864532 20 C 6.812761 4.642356 4.977013 13.517872 3.841983 21 C 6.040726 2.199888 1.322736 12.280622 3.533172 22 C 2.313651 6.499012 7.976468 7.768112 4.789610 23 C 7.379230 5.254939 5.111205 14.443823 4.328870 24 C 2.457148 6.729957 8.657701 5.389705 5.510416 25 C 6.436850 1.322013 1.355127 11.785069 4.084806 26 C 3.735503 7.964038 9.807252 4.831774 6.813823 27 C 2.838203 6.450460 8.553085 4.833433 5.537809 28 C 4.872708 8.807784 10.731172 3.509085 7.905308 29 C 4.220961 7.461304 9.593998 3.510731 6.831014 30 C 5.068043 8.584829 10.635066 2.595290 7.914042 31 C 6.469446 9.714218 11.780177 1.159791 9.235040 32 H 3.327486 4.962621 5.977129 10.938245 2.141369 33 H 2.951550 2.718511 4.199877 9.345524 2.163477 34 H 3.976366 3.304517 3.917402 10.975297 2.197465 35 H 2.803752 5.331237 7.108104 9.337649 2.827460 36 H 4.066463 5.510927 6.830755 11.083725 2.770460 37 H 3.274985 6.411619 7.883255 10.192288 3.500291 38 H 3.764316 1.996869 4.087488 9.636009 1.934688 39 H 5.242362 3.554689 4.842206 11.456436 2.710673 40 H 7.576877 5.913989 5.370759 15.019918 4.726423 41 H 7.552468 5.229921 5.584437 13.925200 4.710796 42 H 6.364450 3.227650 2.151828 12.876029 3.923150 43 H 3.355993 7.346534 8.722817 7.733464 5.805872 44 H 7.160262 2.101065 2.149709 11.985266 4.924146 45 H 4.091085 8.422403 10.118335 5.633870 7.122892 46 H 2.466948 5.636683 7.806283 5.652136 4.733076 47 H 5.836161 9.788798 11.652398 3.490277 8.894210 48 H 4.853305 7.545184 9.732937 3.492902 7.143070 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909785 3.078669 0.000000 15 C 1.507282 2.896307 3.869161 2.494558 0.000000 16 C 3.170510 3.086919 1.393641 3.849569 4.491622 17 C 3.562000 3.642064 1.394810 3.622539 4.909168 18 C 3.672102 4.400853 5.887076 4.292272 2.217468 19 C 4.449644 4.387737 2.448794 4.871422 5.830572 20 C 4.739874 4.801612 2.438290 4.685712 6.164762 21 C 4.828279 2.528849 3.454649 6.032428 5.409226 22 C 3.915571 4.543216 6.178593 4.770871 2.436467 23 C 5.074373 5.076025 2.792961 5.197865 6.527213 24 C 4.939034 5.509539 7.016604 5.349850 3.585026 25 C 5.612300 3.474087 4.081517 6.530609 6.170594 26 C 6.159494 6.689246 8.322418 6.587545 4.722770 27 C 5.220283 5.693219 7.001677 5.434435 4.122906 28 C 7.352169 7.800759 9.418734 7.671519 5.972019 29 C 6.581472 6.962164 8.269305 6.701984 5.507720 30 C 7.534778 7.920729 9.396850 7.722584 6.301286 31 C 8.915412 9.243684 10.698171 9.036371 7.718569 32 H 1.093615 2.824077 2.632005 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179847 2.621746 34 H 2.744589 1.089074 2.865164 4.224255 3.062801 35 H 2.166128 4.185479 3.545699 1.090457 2.752222 36 H 2.171152 4.246270 2.708440 1.092591 3.446979 37 H 2.164007 4.705904 4.020402 1.092515 2.726579 38 H 3.223502 2.422058 2.716998 3.776160 3.753177 39 H 3.745551 3.883460 2.129417 3.619056 4.932962 40 H 5.164517 5.067023 3.424222 5.655695 6.474245 41 H 5.619651 5.710771 3.422446 5.384845 7.020066 42 H 4.984795 2.864845 3.749550 6.270960 5.561897 43 H 4.950745 5.414045 7.177965 5.814516 3.496235 44 H 6.468157 4.457165 4.879809 7.254309 7.021533 45 H 6.339700 6.909236 8.604565 6.862986 4.847314 46 H 4.573954 5.045372 6.138904 4.715688 3.720019 47 H 8.288884 8.727457 10.410883 8.628997 6.866794 48 H 7.047590 7.361302 8.504360 7.054715 6.140449 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627325 6.793879 0.000000 19 C 1.383767 2.782776 7.989014 0.000000 20 C 2.755649 1.390561 8.132491 2.424203 0.000000 21 C 3.501185 4.154180 6.828315 4.223148 4.787181 22 C 6.651572 7.277216 1.367456 8.006418 8.546601 23 C 2.365128 2.384413 8.632652 1.386066 1.385038 24 C 7.895912 7.766035 1.475714 9.249717 9.138948 25 C 4.674025 4.182116 7.305887 5.286767 4.844192 26 C 9.119999 9.130665 2.510380 10.485510 10.497986 27 C 8.066315 7.523152 2.483069 9.373326 8.901632 28 C 10.307862 10.118177 3.780687 11.666218 11.498531 29 C 9.384219 8.687949 3.762730 10.673110 10.054919 30 C 10.427997 9.922283 4.269929 11.753264 11.299926 31 C 11.775268 11.141337 5.705404 13.085572 12.508592 32 H 2.753707 3.842868 4.310542 3.981003 4.812586 33 H 4.137418 4.473394 3.607857 5.461303 5.725699 34 H 2.924686 4.164676 4.682086 4.205562 5.163165 35 H 4.574965 3.832638 4.105476 5.597470 4.991543 36 H 3.391987 2.997369 5.355273 4.177767 3.849484 37 H 4.569189 4.624486 4.322824 5.536272 5.579590 38 H 3.998275 2.880401 4.907295 5.047653 4.194148 39 H 3.349862 1.083013 6.583167 3.865744 2.146274 40 H 2.151708 3.865138 8.644328 1.082415 3.409402 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400898 4.638257 7.077463 4.050046 5.152003 43 H 7.568297 8.314293 2.211833 8.912775 9.570695 44 H 5.558724 4.721611 8.034120 6.054363 5.274904 45 H 9.259385 9.532732 2.740658 10.625308 10.872737 46 H 7.287571 6.551031 2.670798 8.552519 7.921251 47 H 11.248266 11.153820 4.655689 12.614234 12.531881 48 H 9.708771 8.758053 4.630041 10.943888 10.092833 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794271 8.840249 0.000000 24 C 7.829322 2.538730 9.780070 0.000000 25 C 2.089990 7.711071 5.337750 8.006653 0.000000 26 C 8.953577 3.033735 11.087595 1.400236 9.207884 27 C 7.896663 3.763327 9.716047 1.400044 7.712043 28 C 9.981754 4.413856 12.185020 2.421473 10.024066 29 C 9.042252 4.946642 10.945748 2.421408 8.664385 30 C 10.022937 5.209769 12.122498 2.794417 9.778779 31 C 11.253732 6.621353 13.393885 4.229916 10.857651 32 H 4.831871 4.222488 4.841614 5.693524 5.970050 33 H 3.241123 3.836189 6.112122 4.600744 3.883499 34 H 2.645706 4.504003 5.151880 5.938464 4.135604 35 H 6.340303 4.877284 5.742986 4.911782 6.511195 36 H 6.021290 5.792512 4.343419 6.409688 6.494495 37 H 6.910454 4.659551 5.958462 5.393165 7.551613 38 H 3.708020 5.652567 5.092825 5.579112 3.189902 39 H 4.607707 7.257082 3.370056 7.384761 4.200446 40 H 4.708910 8.511662 2.161046 9.969484 6.012585 41 H 5.595754 9.416787 2.143682 9.809146 5.324012 42 H 1.080353 6.922723 4.874999 8.198119 3.149384 43 H 7.616011 1.079835 9.810053 2.943351 8.514796 44 H 3.134032 8.550208 5.900659 8.599122 1.080329 45 H 9.170520 2.746951 11.342244 2.161772 9.649604 46 H 7.208006 4.023336 8.800302 2.145806 6.905073 47 H 10.881941 5.078136 13.181357 3.404477 10.986213 48 H 9.309759 5.884912 11.086408 3.404585 8.693634 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805355 6.145121 8.074223 7.523537 8.389466 33 H 5.741844 4.807198 6.813723 6.044205 6.944359 34 H 7.004616 6.342032 8.210370 7.651036 8.496133 35 H 6.207019 4.750850 7.156725 5.931091 7.039566 36 H 7.668320 6.413732 8.735339 7.651602 8.729677 37 H 6.494861 5.649264 7.607956 6.895877 7.784544 38 H 6.938015 5.164416 7.776945 6.238570 7.474550 39 H 8.777685 6.964135 9.657513 8.036344 9.329516 40 H 11.147372 10.200591 12.376794 11.527589 12.552426 41 H 11.190846 9.444741 12.118789 10.519540 11.815031 42 H 9.254226 8.431847 10.364993 9.635436 10.539145 43 H 2.931788 4.299647 4.260692 5.300795 5.285374 44 H 9.803752 8.154225 10.512492 8.987189 10.140404 45 H 1.084403 3.401711 2.132161 3.872101 3.385411 46 H 3.391586 1.083546 3.871719 2.147188 3.394386 47 H 2.147329 3.872224 1.084006 3.406955 2.156695 48 H 3.871942 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257990 3.317142 0.000000 34 H 9.860030 2.596388 1.778836 0.000000 35 H 8.288790 3.058564 4.272318 4.725604 0.000000 36 H 10.016813 2.494691 4.740903 4.534342 1.776170 37 H 9.103388 2.476312 4.895692 4.856780 1.774556 38 H 8.640494 4.034845 2.565173 3.477632 3.474090 39 H 10.479696 4.295691 4.508384 4.620568 3.509675 40 H 13.911401 4.513898 6.141293 4.680248 6.475752 41 H 12.960235 5.787066 6.573640 6.163887 5.544895 42 H 11.818427 4.753976 3.635549 2.542196 6.738442 43 H 6.625766 5.158462 4.667428 5.278376 5.935444 44 H 11.123819 6.907356 4.773282 5.187206 7.119063 45 H 4.584176 6.831632 6.000044 7.059198 6.641351 46 H 4.599203 5.581942 4.261275 5.806956 3.945381 47 H 2.674589 8.949803 7.729723 9.069289 8.158075 48 H 2.675618 8.054454 6.494241 8.154404 6.174907 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974375 4.811599 0.000000 39 H 3.131749 4.675465 2.403592 0.000000 40 H 4.990364 6.194752 6.024055 4.948079 0.000000 41 H 4.508965 6.276586 4.742873 2.495743 4.297129 42 H 6.247692 7.042040 4.524315 5.262419 4.303726 43 H 6.831716 5.626800 6.640821 8.315163 9.350500 44 H 7.181750 8.308139 3.714357 4.576890 6.810741 45 H 7.951047 6.659910 7.492027 9.290215 11.199499 46 H 5.617812 5.089953 4.205406 5.936292 9.432001 47 H 9.705073 8.495865 8.823644 10.718791 13.287664 48 H 7.919538 7.341509 6.292893 8.001169 11.855595 41 42 43 44 45 41 H 0.000000 42 H 6.050868 0.000000 43 H 10.459955 7.592923 0.000000 44 H 5.556117 4.165024 9.356858 0.000000 45 H 11.634952 9.349033 2.297714 10.327044 0.000000 46 H 8.420655 7.812180 4.764518 7.317702 4.293872 47 H 13.172282 11.218705 4.718778 11.484593 2.456184 48 H 10.454770 9.996738 6.316779 8.893193 4.956145 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480034 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833320 0.0628119 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7610802511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7189362111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3556 779. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000439 -0.000002727 -0.000001786 2 9 0.000000165 -0.000001883 -0.000000315 3 9 0.000000000 0.000001459 0.000000154 4 8 -0.000000220 0.000001224 0.000000712 5 7 0.000000243 -0.000001007 0.000002291 6 7 0.000000123 -0.000000406 -0.000001198 7 7 -0.000000649 0.000000551 0.000003484 8 7 0.000000230 -0.000000624 0.000004143 9 7 -0.000000288 0.000001571 -0.000000065 10 6 -0.000000045 0.000000009 -0.000000097 11 6 -0.000000115 -0.000000094 -0.000001533 12 6 0.000000317 -0.000000947 0.000001280 13 6 0.000000039 0.000000724 -0.000000008 14 6 -0.000000019 0.000000863 -0.000002311 15 6 0.000000111 -0.000000975 -0.000001471 16 6 -0.000000072 -0.000000369 -0.000000275 17 6 -0.000000090 0.000001762 0.000000575 18 6 0.000000074 -0.000001049 -0.000001242 19 6 0.000000222 -0.000000219 -0.000000036 20 6 -0.000000270 0.000002108 0.000000397 21 6 0.000000311 -0.000001472 0.000003297 22 6 0.000000293 -0.000002503 -0.000001580 23 6 -0.000000433 0.000001099 -0.000000050 24 6 0.000000108 -0.000000539 -0.000001097 25 6 0.000000145 0.000000736 0.000003710 26 6 0.000000065 -0.000001292 -0.000001496 27 6 -0.000000108 0.000000674 -0.000000235 28 6 0.000000081 -0.000000689 -0.000001236 29 6 -0.000000142 0.000001315 -0.000000206 30 6 -0.000000149 0.000000510 -0.000000454 31 6 0.000000076 0.000001251 -0.000000377 32 1 0.000000104 -0.000001083 -0.000001708 33 1 0.000000190 -0.000001205 0.000001275 34 1 0.000000276 -0.000002066 0.000000691 35 1 -0.000000233 0.000001739 -0.000002108 36 1 -0.000000168 0.000001285 -0.000002452 37 1 -0.000000055 0.000000515 -0.000003448 38 1 -0.000000344 0.000001339 0.000001366 39 1 -0.000000355 0.000002571 0.000000449 40 1 0.000000086 -0.000000975 -0.000000424 41 1 -0.000000432 0.000003182 0.000000536 42 1 0.000000350 -0.000002388 0.000002776 43 1 0.000000394 -0.000003300 -0.000001684 44 1 -0.000000130 0.000001298 0.000004949 45 1 0.000000282 -0.000002352 -0.000001783 46 1 -0.000000303 0.000001336 -0.000000217 47 1 0.000000171 -0.000001322 -0.000001453 48 1 -0.000000274 0.000002365 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000100 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 29 55 57 93 DE= 5.50D-11 DEPred=-6.77D-11 R=-8.12D-01 Trust test=-8.12D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00198 0.00280 0.00387 0.00469 Eigenvalues --- 0.00590 0.00951 0.01055 0.01436 0.01593 Eigenvalues --- 0.01720 0.01861 0.02045 0.02069 0.02091 Eigenvalues --- 0.02099 0.02151 0.02179 0.02188 0.02197 Eigenvalues --- 0.02212 0.02214 0.02221 0.02240 0.02265 Eigenvalues --- 0.02276 0.02285 0.02308 0.02361 0.02414 Eigenvalues --- 0.02533 0.02760 0.02824 0.03809 0.03901 Eigenvalues --- 0.04962 0.05216 0.05455 0.05590 0.05627 Eigenvalues --- 0.05723 0.05753 0.06222 0.06470 0.06724 Eigenvalues --- 0.07765 0.08202 0.08360 0.09384 0.12265 Eigenvalues --- 0.13321 0.14235 0.15055 0.15836 0.15853 Eigenvalues --- 0.15982 0.15992 0.16001 0.16004 0.16013 Eigenvalues --- 0.16035 0.16078 0.16150 0.16316 0.16831 Eigenvalues --- 0.17417 0.18915 0.20075 0.21714 0.22026 Eigenvalues --- 0.22538 0.22787 0.22809 0.23625 0.24058 Eigenvalues --- 0.24115 0.24260 0.24620 0.24921 0.25047 Eigenvalues --- 0.25145 0.25614 0.25786 0.26854 0.27470 Eigenvalues --- 0.28193 0.28680 0.29635 0.31157 0.32009 Eigenvalues --- 0.32524 0.32729 0.34055 0.34455 0.34509 Eigenvalues --- 0.34573 0.34666 0.34805 0.34893 0.35251 Eigenvalues --- 0.35478 0.35512 0.35549 0.35576 0.35654 Eigenvalues --- 0.35688 0.35840 0.35992 0.36024 0.36279 Eigenvalues --- 0.37453 0.40158 0.41748 0.41977 0.42704 Eigenvalues --- 0.43166 0.43661 0.44426 0.45963 0.46390 Eigenvalues --- 0.46540 0.46790 0.47452 0.47612 0.47913 Eigenvalues --- 0.47921 0.49563 0.49838 0.51147 0.52305 Eigenvalues --- 0.53495 0.54331 0.55141 0.55710 0.61288 Eigenvalues --- 0.63570 0.68803 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.16336096D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63306 0.36694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000026 0.000004 NO Predicted change in Energy=-3.211879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757844 -1.710237 2.595258 2 9 0 -3.549840 -0.978327 1.772291 3 9 0 -6.993167 -0.952066 -1.392094 4 8 0 -0.814886 0.230176 -1.271317 5 7 0 -2.110167 2.017343 0.699296 6 7 0 1.553264 -1.056695 0.251081 7 7 0 -1.842885 2.724464 -0.423107 8 7 0 -3.649979 3.570802 0.627860 9 7 0 8.624596 1.003841 -1.667074 10 6 0 -1.512292 -0.225067 -0.138758 11 6 0 -0.879961 -1.585488 0.283908 12 6 0 -1.358474 0.815106 0.998596 13 6 0 -2.998295 -0.432512 -0.467539 14 6 0 -0.816963 -2.562732 -0.894386 15 6 0 0.486866 -1.414857 0.895926 16 6 0 -3.943200 -0.794367 0.490819 17 6 0 -3.470594 -0.256738 -1.768129 18 6 0 2.655291 -0.987950 1.077174 19 6 0 -5.286944 -0.974825 0.214058 20 6 0 -4.810326 -0.427840 -2.099035 21 6 0 -3.193834 2.528144 1.301973 22 6 0 2.412459 -1.306054 2.384759 23 6 0 -5.696807 -0.783901 -1.096186 24 6 0 3.949648 -0.574723 0.501315 25 6 0 -2.793108 3.643583 -0.419443 26 6 0 5.148112 -0.723019 1.210084 27 6 0 3.984028 -0.018899 -0.783209 28 6 0 6.352235 -0.316752 0.658023 29 6 0 5.183074 0.388837 -1.346232 30 6 0 6.372955 0.242684 -0.624825 31 6 0 7.618241 0.663470 -1.201769 32 1 0 -1.533986 -2.002954 1.054601 33 1 0 -0.303075 1.077084 1.095273 34 1 0 -1.721789 0.427202 1.949183 35 1 0 -0.154785 -2.176346 -1.669836 36 1 0 -1.811655 -2.712762 -1.320805 37 1 0 -0.436192 -3.529502 -0.556810 38 1 0 -1.005278 1.178638 -1.369838 39 1 0 -2.756052 0.015070 -2.535245 40 1 0 -5.984584 -1.252208 0.993788 41 1 0 -5.164887 -0.288996 -3.112992 42 1 0 -3.601903 2.117669 2.214197 43 1 0 3.096803 -1.312681 3.220027 44 1 0 -2.862629 4.390616 -1.196759 45 1 0 5.149704 -1.170701 2.197763 46 1 0 3.056754 0.090496 -1.332998 47 1 0 7.276198 -0.436192 1.212186 48 1 0 5.202062 0.820985 -2.340279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446246 0.000000 3 F 8.749398 4.676593 0.000000 4 O 4.603160 4.266615 6.291537 0.000000 5 N 5.070997 3.492566 6.085638 2.958890 0.000000 6 N 2.560268 5.325588 8.703588 3.095459 4.803263 7 N 5.961618 4.630781 6.401657 2.828023 1.353236 8 N 7.154644 4.691943 5.976073 4.775396 2.188461 9 N 9.349839 12.805277 15.742164 9.479399 11.039114 10 C 3.851504 2.893287 5.669159 1.405814 2.467426 11 C 2.835544 3.116437 6.370360 2.391568 3.829667 12 C 3.661350 2.935488 6.370876 2.406270 1.449137 13 C 5.012174 2.370433 4.133248 2.419192 2.855182 14 C 3.922293 4.134020 6.402144 2.818230 5.018893 15 C 1.745969 4.153742 7.835822 3.016229 4.308509 16 C 5.231376 1.353050 3.587831 3.733786 3.362913 17 C 6.247519 3.614076 3.610180 2.745304 3.620827 18 C 2.535070 6.243951 9.959483 4.363642 5.646607 19 C 6.538380 2.333589 2.343382 4.863915 4.390950 20 C 7.394962 4.108410 2.353587 4.132995 4.593521 21 C 5.937358 3.555739 5.814189 4.190688 1.341071 22 C 1.716224 6.002627 10.141781 5.112988 5.860026 23 C 7.493155 3.588235 1.340295 4.989206 4.892312 24 C 3.982662 7.617125 11.111821 5.146928 6.593888 25 C 7.096554 5.170918 6.301312 4.036137 2.088694 26 C 4.708264 8.719840 12.419116 6.528650 7.775159 27 C 4.968191 8.013129 11.033601 4.830100 6.594188 28 C 6.082096 9.986509 13.516892 7.442386 8.778494 29 C 6.286820 9.373265 12.249937 6.000526 7.747747 30 C 6.761088 10.280996 13.441329 7.216867 8.767329 31 C 8.192492 11.673326 14.701680 8.444537 10.004446 32 H 2.777012 2.372468 6.073988 3.303615 4.076888 33 H 3.338363 3.901865 7.420362 2.565141 2.075202 34 H 3.336860 2.312699 6.391709 3.351554 2.059515 35 H 4.386477 4.980952 6.952659 2.527034 5.198397 36 H 4.789878 3.949278 5.472952 3.107552 5.152068 37 H 3.830272 4.650592 7.094701 3.845661 5.928531 38 H 5.213078 4.582605 6.355723 0.972386 2.491088 39 H 6.453388 4.491303 4.493917 2.326352 3.858564 40 H 6.945130 2.570809 2.607634 5.835575 5.078168 41 H 8.347621 5.191295 2.596875 4.752243 5.402226 42 H 5.814247 3.127808 5.824884 4.845503 2.128442 43 H 2.453389 6.810697 11.099964 6.152552 6.675005 44 H 8.044105 6.173578 6.756015 4.637679 3.129480 45 H 4.442694 8.712066 12.664288 7.040831 8.069371 46 H 4.894775 7.377824 10.104026 3.874650 5.877077 47 H 6.784174 10.854065 14.514240 8.489845 9.715284 48 H 7.107579 9.835982 12.359869 6.139658 8.008682 6 7 8 9 10 6 N 0.000000 7 N 5.126941 0.000000 8 N 6.973481 2.255307 0.000000 9 N 7.611102 10.680644 12.748381 0.000000 10 C 3.200189 2.981591 4.423351 10.324847 0.000000 11 C 2.490237 4.472447 5.863330 10.042289 1.558600 12 C 3.541276 2.429309 3.603096 10.334559 1.548933 13 C 4.650022 3.362060 4.201323 11.772578 1.536013 14 C 3.032856 5.406391 6.925565 10.122279 2.553259 15 C 1.296653 4.929662 6.483992 8.868017 2.546135 16 C 5.507940 4.198661 4.377152 12.877871 2.574836 17 C 5.473234 3.653230 4.519181 12.161123 2.547705 18 C 1.378993 6.022163 7.793621 6.865183 4.407860 19 C 6.840798 5.094336 4.849083 14.176909 3.864533 20 C 6.812766 4.642356 4.977097 13.517894 3.841984 21 C 6.040727 2.199887 1.322736 12.280637 3.533194 22 C 2.313650 6.499011 7.976439 7.768115 4.789607 23 C 7.379232 5.254938 5.111289 14.443840 4.328872 24 C 2.457147 6.729980 8.657697 5.389705 5.510421 25 C 6.436860 1.322013 1.355127 11.785109 4.084817 26 C 3.735500 7.964075 9.807257 4.831773 6.813832 27 C 2.838202 6.450475 8.553077 4.833435 5.537811 28 C 4.872704 8.807828 10.731183 3.509083 7.905318 29 C 4.220959 7.461328 9.593997 3.510733 6.831017 30 C 5.068039 8.584867 10.635074 2.595290 7.914049 31 C 6.469442 9.714263 11.780191 1.159791 9.235048 32 H 3.327486 4.962613 5.977148 10.938242 2.141368 33 H 2.951554 2.718520 4.199865 9.345547 2.163477 34 H 3.976364 3.304518 3.917401 10.975314 2.197463 35 H 2.803742 5.331225 7.108129 9.337620 2.827458 36 H 4.066455 5.510922 6.830806 11.083699 2.770465 37 H 3.274965 6.411611 7.883285 10.192241 3.500292 38 H 3.764336 1.996864 4.087505 9.636046 1.934686 39 H 5.242375 3.554690 4.842269 11.456463 2.710675 40 H 7.576872 5.913982 5.370819 15.019923 4.726423 41 H 7.552476 5.229925 5.584528 13.925227 4.710797 42 H 6.364444 3.227648 2.151829 12.876030 3.923172 43 H 3.355993 7.346529 8.722776 7.733469 5.805867 44 H 7.160276 2.101066 2.149709 11.985316 4.924156 45 H 4.091082 8.422444 10.118343 5.633869 7.122902 46 H 2.466950 5.636679 7.806265 5.652139 4.733072 47 H 5.836157 9.788851 11.652416 3.490274 8.894222 48 H 4.853304 7.545201 9.732933 3.492905 7.143072 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528856 0.000000 14 C 1.532106 3.909783 3.078676 0.000000 15 C 1.507282 2.896301 3.869158 2.494555 0.000000 16 C 3.170507 3.086915 1.393640 3.849580 4.491615 17 C 3.561996 3.642069 1.394811 3.622540 4.909167 18 C 3.672102 4.400851 5.887077 4.292265 2.217468 19 C 4.449639 4.387736 2.448794 4.871430 5.830562 20 C 4.739867 4.801616 2.438291 4.685712 6.164759 21 C 4.828296 2.528851 3.454692 6.032456 5.409223 22 C 3.915570 4.543204 6.178587 4.770870 2.436467 23 C 5.074367 5.076029 2.792962 5.197869 6.527207 24 C 4.939032 5.509543 7.016609 5.349835 3.585024 25 C 5.612310 3.474089 4.081540 6.530625 6.170596 26 C 6.159490 6.689261 8.322425 6.587522 4.722769 27 C 5.220281 5.693217 7.001682 5.434424 4.122903 28 C 7.352164 7.800778 9.418742 7.671493 5.972017 29 C 6.581467 6.962167 8.269312 6.701967 5.507717 30 C 7.534773 7.920742 9.396859 7.722561 6.301283 31 C 8.915407 9.243701 10.698182 9.036344 7.718566 32 H 1.093615 2.824076 2.631995 2.150819 2.110659 33 H 2.842605 1.091717 3.462004 4.179843 2.621740 34 H 2.744584 1.089074 2.865157 4.224252 3.062792 35 H 2.166128 4.185473 3.545705 1.090457 2.752220 36 H 2.171152 4.246274 2.708453 1.092590 3.446977 37 H 2.164007 4.705901 4.020408 1.092515 2.726573 38 H 3.223503 2.422062 2.716996 3.776158 3.753185 39 H 3.745548 3.883467 2.129418 3.619053 4.932965 40 H 5.164511 5.067021 3.424222 5.655703 6.474234 41 H 5.619645 5.710777 3.422446 5.384842 7.020064 42 H 4.984813 2.864844 3.749596 6.270991 5.561889 43 H 4.950745 5.414031 7.177957 5.814515 3.496235 44 H 6.468166 4.457167 4.879829 7.254325 7.021536 45 H 6.339696 6.909255 8.604571 6.862962 4.847313 46 H 4.573952 5.045357 6.138907 4.715685 3.720016 47 H 8.288879 8.727481 10.410893 8.628967 6.866792 48 H 7.047587 7.361301 8.504368 7.054701 6.140447 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793886 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755648 1.390560 8.132495 2.424202 0.000000 21 C 3.501229 4.154237 6.828302 4.223205 4.787248 22 C 6.651559 7.277215 1.367455 8.006402 8.546596 23 C 2.365128 2.384414 8.632651 1.386066 1.385039 24 C 7.895910 7.766047 1.475713 9.249715 9.138958 25 C 4.674044 4.182158 7.305889 5.286798 4.844242 26 C 9.119999 9.130677 2.510380 10.485507 10.497995 27 C 8.066315 7.523166 2.483068 9.373327 8.901646 28 C 10.307864 10.118191 3.780687 11.666219 11.498543 29 C 9.384221 8.687965 3.762729 10.673114 10.054935 30 C 10.428000 9.922299 4.269928 11.753268 11.299942 31 C 11.775272 11.141356 5.705404 13.085579 12.508610 32 H 2.753696 3.842854 4.310544 3.980987 4.812568 33 H 4.137415 4.473402 3.607856 5.461302 5.725706 34 H 2.924675 4.164673 4.682081 4.205553 5.163162 35 H 4.574973 3.832643 4.105470 5.597478 4.991548 36 H 3.392006 2.997371 5.355267 4.177782 3.849486 37 H 4.569200 4.624486 4.322807 5.536280 5.579589 38 H 3.998272 2.880404 4.907314 5.047653 4.194150 39 H 3.349861 1.083013 6.583180 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838667 2.163405 8.899506 3.399194 1.083097 42 H 3.400951 4.638315 7.077440 4.050116 5.152075 43 H 7.568281 8.314291 2.211832 8.912756 9.570688 44 H 5.558740 4.721650 8.034126 6.054392 5.274954 45 H 9.259383 9.532742 2.740659 10.625303 10.872742 46 H 7.287568 6.551045 2.670796 8.552520 7.921265 47 H 11.248269 11.153835 4.655690 12.614235 12.531893 48 H 9.708774 8.758071 4.630041 10.943894 10.092853 21 22 23 24 25 21 C 0.000000 22 C 6.877792 0.000000 23 C 4.794339 8.840239 0.000000 24 C 7.829315 2.538731 9.780074 0.000000 25 C 2.089990 7.711056 5.337796 8.006663 0.000000 26 C 8.953578 3.033741 11.087599 1.400236 9.207907 27 C 7.896652 3.763325 9.716056 1.400044 7.712047 28 C 9.981761 4.413861 12.185028 2.421473 10.024096 29 C 9.042246 4.946640 10.945759 2.421408 8.664398 30 C 10.022940 5.209771 12.122508 2.794417 9.778804 31 C 11.253741 6.621356 13.393899 4.229916 10.857684 32 H 4.831888 4.222490 4.841596 5.693524 5.970057 33 H 3.241109 3.836177 6.112127 4.600751 3.883496 34 H 2.645705 4.503988 5.151875 5.938465 4.135604 35 H 6.340323 4.877283 5.742994 4.911768 6.511207 36 H 6.021335 5.792510 4.343428 6.409675 6.494523 37 H 6.910480 4.659545 5.958466 5.393138 7.551627 38 H 3.708034 5.652576 5.092827 5.579137 3.189913 39 H 4.607758 7.257087 3.370057 7.384779 4.200488 40 H 4.708962 8.511641 2.161046 9.969477 6.012612 41 H 5.595823 9.416785 2.143683 9.809158 5.324069 42 H 1.080353 6.922682 4.875076 8.198100 3.149384 43 H 7.615970 1.079835 9.810040 2.943352 8.514773 44 H 3.134031 8.550197 5.900704 8.599137 1.080329 45 H 9.170525 2.746961 11.342244 2.161772 9.649630 46 H 7.207985 4.023330 8.800312 2.145806 6.905063 47 H 10.881954 5.078143 13.181363 3.404477 10.986251 48 H 9.309751 5.884910 11.086423 3.404585 8.693643 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805354 6.145120 8.074221 7.523534 8.389463 33 H 5.741863 4.807195 6.813746 6.044209 6.944375 34 H 7.004628 6.342028 8.210385 7.651037 8.496143 35 H 6.206997 4.750838 7.156699 5.931073 7.039542 36 H 7.668300 6.413723 8.735315 7.651587 8.729655 37 H 6.494822 5.649242 7.607912 6.895848 7.784504 38 H 6.938047 5.164436 7.776980 6.238593 7.474582 39 H 8.777703 6.964156 9.657534 8.036366 9.329538 40 H 11.147364 10.200588 12.376790 11.527589 12.552425 41 H 11.190858 9.444759 12.118804 10.519562 11.815052 42 H 9.254215 8.431827 10.364987 9.635421 10.539137 43 H 2.931798 4.299644 4.260702 5.300794 5.285378 44 H 9.803781 8.154236 10.512529 8.987209 10.140437 45 H 1.084403 3.401711 2.132161 3.872101 3.385411 46 H 3.391585 1.083546 3.871720 2.147188 3.394386 47 H 2.147330 3.872224 1.084007 3.406955 2.156695 48 H 3.871942 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796136 0.000000 33 H 8.258010 3.317143 0.000000 34 H 9.860044 2.596384 1.778836 0.000000 35 H 8.288762 3.058565 4.272310 4.725597 0.000000 36 H 10.016788 2.494690 4.740905 4.534344 1.776170 37 H 9.103344 2.476316 4.895685 4.856776 1.774556 38 H 8.640527 4.034844 2.565185 3.477635 3.474083 39 H 10.479720 4.295679 4.508395 4.620568 3.509676 40 H 13.911403 4.513883 6.141290 4.680237 6.475761 41 H 12.960259 5.787047 6.573650 6.163885 5.544899 42 H 11.818423 4.753996 3.635529 2.542192 6.738464 43 H 6.625771 5.158465 4.667412 5.278358 5.935445 44 H 11.123861 6.907362 4.773281 5.187207 7.119074 45 H 4.584176 6.831631 6.000069 7.059214 6.641329 46 H 4.599204 5.581941 4.261257 5.806941 3.945380 47 H 2.674589 8.949800 7.729752 9.069310 8.158045 48 H 2.675619 8.054452 6.494239 8.154402 6.174893 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811596 0.000000 39 H 3.131744 4.675462 2.403596 0.000000 40 H 4.990380 6.194762 6.024054 4.948079 0.000000 41 H 4.508962 6.276583 4.742877 2.495743 4.297129 42 H 6.247742 7.042069 4.524328 5.262469 4.303793 43 H 6.831716 5.626798 6.640829 8.315167 9.350475 44 H 7.181776 8.308152 3.714366 4.576932 6.810767 45 H 7.951024 6.659869 7.492060 9.290231 11.199489 46 H 5.617812 5.089944 4.205415 5.936312 9.431998 47 H 9.705044 8.495815 8.823682 10.718812 13.287660 48 H 7.919528 7.341486 6.292912 8.001193 11.855597 41 42 43 44 45 41 H 0.000000 42 H 6.050941 0.000000 43 H 10.459951 7.592869 0.000000 44 H 5.556177 4.165024 9.356839 0.000000 45 H 11.634960 9.349025 2.297735 10.327076 0.000000 46 H 8.420675 7.812153 4.764510 7.317697 4.293871 47 H 13.172297 11.218704 4.718792 11.484638 2.456184 48 H 10.454797 9.996721 6.316776 8.893209 4.956145 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628118 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7598004153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7176564998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1278 391. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3061 377. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000343 -0.000002754 -0.000002921 2 9 -0.000000175 -0.000001869 -0.000000729 3 9 -0.000001053 0.000001345 -0.000000045 4 8 -0.000000232 0.000001230 0.000000207 5 7 0.000000105 0.000000135 0.000003825 6 7 0.000000425 -0.000000459 -0.000001204 7 7 0.000000079 0.000001291 0.000003685 8 7 0.000000623 -0.000000024 0.000004211 9 7 -0.000000508 0.000001702 -0.000000088 10 6 -0.000000689 -0.000000830 0.000001013 11 6 0.000000131 0.000000176 -0.000001556 12 6 -0.000000088 -0.000001081 0.000000785 13 6 0.000000166 0.000000797 -0.000001570 14 6 -0.000000142 0.000000893 -0.000002353 15 6 -0.000000429 -0.000001099 -0.000000309 16 6 0.000000213 -0.000000701 0.000000554 17 6 0.000000631 0.000001873 0.000001483 18 6 -0.000000238 -0.000000987 -0.000001470 19 6 -0.000000181 -0.000000135 -0.000000071 20 6 -0.000000966 0.000001908 0.000000374 21 6 0.000000347 -0.000003263 0.000002497 22 6 0.000000701 -0.000002401 -0.000001246 23 6 0.000001220 0.000001447 -0.000000020 24 6 0.000000378 -0.000000615 -0.000001090 25 6 -0.000000686 0.000000156 0.000003160 26 6 0.000000251 -0.000001248 -0.000001550 27 6 -0.000000335 0.000000707 -0.000000013 28 6 -0.000000078 -0.000000551 -0.000001485 29 6 0.000000453 0.000001320 -0.000000234 30 6 -0.000000185 0.000000619 -0.000000560 31 6 0.000000127 0.000001012 -0.000000174 32 1 0.000000511 -0.000001252 -0.000001763 33 1 0.000000160 -0.000001195 0.000001150 34 1 0.000000402 -0.000001628 0.000000528 35 1 -0.000000336 0.000001634 -0.000002043 36 1 -0.000000322 0.000001314 -0.000002575 37 1 -0.000000101 0.000000466 -0.000003462 38 1 -0.000000333 0.000001423 0.000001367 39 1 -0.000000307 0.000002549 0.000000467 40 1 0.000000117 -0.000000987 -0.000000391 41 1 -0.000000394 0.000003195 0.000000534 42 1 0.000000372 -0.000002010 0.000002984 43 1 0.000000542 -0.000003331 -0.000001758 44 1 -0.000000083 0.000001333 0.000004942 45 1 0.000000116 -0.000002430 -0.000001588 46 1 -0.000000302 0.000001276 -0.000000359 47 1 0.000000086 -0.000001225 -0.000001375 48 1 -0.000000333 0.000002279 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001117 RMS 0.000000240 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 41 45 49 55 56 57 65 89 94 DE= 5.46D-12 DEPred=-3.21D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00190 0.00281 0.00403 0.00461 Eigenvalues --- 0.00658 0.00920 0.01091 0.01522 0.01616 Eigenvalues --- 0.01714 0.01840 0.01954 0.02046 0.02090 Eigenvalues --- 0.02109 0.02150 0.02170 0.02182 0.02198 Eigenvalues --- 0.02212 0.02215 0.02217 0.02236 0.02261 Eigenvalues --- 0.02275 0.02284 0.02306 0.02353 0.02436 Eigenvalues --- 0.02525 0.02728 0.02819 0.03831 0.03873 Eigenvalues --- 0.04957 0.05155 0.05507 0.05587 0.05622 Eigenvalues --- 0.05685 0.05859 0.06406 0.06722 0.06767 Eigenvalues --- 0.07790 0.08229 0.08442 0.09351 0.12080 Eigenvalues --- 0.12751 0.13918 0.14962 0.15574 0.15786 Eigenvalues --- 0.15979 0.15990 0.15997 0.16004 0.16010 Eigenvalues --- 0.16029 0.16056 0.16142 0.16280 0.16651 Eigenvalues --- 0.17353 0.18778 0.19764 0.21478 0.21875 Eigenvalues --- 0.22207 0.22785 0.22867 0.23043 0.23722 Eigenvalues --- 0.24098 0.24162 0.24607 0.24841 0.24961 Eigenvalues --- 0.25138 0.25653 0.25787 0.26827 0.27281 Eigenvalues --- 0.28135 0.28838 0.29651 0.30657 0.31890 Eigenvalues --- 0.32415 0.32797 0.33975 0.34434 0.34507 Eigenvalues --- 0.34557 0.34664 0.34788 0.34911 0.35116 Eigenvalues --- 0.35425 0.35488 0.35534 0.35648 0.35669 Eigenvalues --- 0.35681 0.35781 0.35973 0.36041 0.36296 Eigenvalues --- 0.37261 0.39861 0.41311 0.41980 0.42600 Eigenvalues --- 0.43298 0.43527 0.44390 0.45874 0.46081 Eigenvalues --- 0.46496 0.46633 0.47157 0.47688 0.47861 Eigenvalues --- 0.47907 0.49358 0.49910 0.51102 0.52395 Eigenvalues --- 0.53002 0.53566 0.55145 0.56054 0.61199 Eigenvalues --- 0.63663 0.67780 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.84165547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.32512270D-04 Quartic linear search produced a step of -0.39375. Iteration 1 RMS(Cart)= 0.00013659 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00001 -0.00001 3.29939 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00001 2.55689 R4 2.53279 0.00000 0.00000 0.00001 0.00001 2.53280 R5 2.65660 0.00000 0.00000 0.00001 0.00001 2.65661 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00001 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53425 R10 2.45032 0.00000 0.00000 0.00000 0.00001 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00001 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00001 -0.00001 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26834 -0.00000 -0.00000 -0.00000 -0.00001 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90163 0.00000 -0.00000 -0.00001 -0.00001 1.90162 A11 1.92968 -0.00000 -0.00000 -0.00000 -0.00001 1.92967 A12 1.92489 0.00000 0.00000 0.00001 0.00001 1.92490 A13 1.90992 0.00000 0.00000 0.00001 0.00001 1.90993 A14 1.92190 -0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00001 0.00001 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A19 1.89978 -0.00000 -0.00000 -0.00001 -0.00001 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00001 -0.00001 1.87483 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00001 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14576 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04206 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00001 2.07275 A47 2.20686 -0.00000 -0.00000 -0.00001 -0.00001 2.20685 A48 2.04682 -0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09587 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00001 0.00001 2.14120 A56 2.21375 -0.00000 -0.00000 -0.00001 -0.00001 2.21374 A57 1.92119 -0.00000 -0.00000 -0.00001 -0.00001 1.92119 A58 2.11143 0.00000 0.00000 0.00001 0.00001 2.11144 A59 2.25047 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 -0.00000 2.08456 A62 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00001 0.00001 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14100 0.00000 0.00000 0.00001 0.00001 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 0.00000 -0.00556 D4 3.12241 -0.00000 0.00000 -0.00001 -0.00001 3.12240 D5 -2.83762 -0.00000 0.00000 -0.00001 -0.00000 -2.83763 D6 -0.75214 0.00000 0.00000 -0.00001 -0.00000 -0.75214 D7 1.36228 -0.00000 0.00000 -0.00001 -0.00001 1.36227 D8 3.03670 -0.00000 -0.00001 -0.00004 -0.00006 3.03664 D9 0.01062 -0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03000 -0.00000 -0.00001 -0.00000 -0.00001 -1.03001 D11 1.05496 -0.00000 -0.00001 -0.00000 -0.00001 1.05495 D12 3.11940 -0.00000 -0.00001 -0.00000 -0.00001 3.11939 D13 1.96932 -0.00000 -0.00002 -0.00006 -0.00008 1.96924 D14 -2.22890 -0.00000 -0.00002 -0.00006 -0.00008 -2.22898 D15 -0.16447 -0.00000 -0.00003 -0.00006 -0.00008 -0.16455 D16 -0.01685 -0.00000 -0.00000 -0.00001 -0.00002 -0.01687 D17 3.13038 0.00000 0.00000 0.00001 0.00002 3.13040 D18 -3.02804 0.00000 0.00001 0.00004 0.00005 -3.02799 D19 0.11920 0.00000 0.00002 0.00007 0.00009 0.11928 D20 -0.00609 -0.00000 -0.00000 0.00000 -0.00000 -0.00609 D21 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D22 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D23 -3.12656 0.00000 0.00000 0.00001 0.00001 -3.12655 D24 -0.00128 0.00000 0.00000 0.00001 0.00001 -0.00127 D25 3.13483 -0.00000 -0.00000 -0.00001 -0.00001 3.13482 D26 0.01486 0.00000 0.00000 0.00001 0.00002 0.01487 D27 -3.13267 0.00000 -0.00000 -0.00001 -0.00002 -3.13269 D28 -0.00839 -0.00000 -0.00000 -0.00001 -0.00002 -0.00841 D29 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 0.00000 -0.00000 -0.00000 -0.00001 -0.91329 D31 1.25625 0.00000 -0.00000 0.00000 -0.00000 1.25624 D32 -2.98096 0.00000 -0.00000 0.00000 -0.00000 -2.98097 D33 -2.98384 -0.00000 -0.00000 0.00000 -0.00000 -2.98384 D34 -0.81431 -0.00000 -0.00000 0.00001 0.00000 -0.81431 D35 1.23167 0.00000 -0.00000 0.00001 0.00000 1.23167 D36 1.18260 -0.00000 -0.00001 -0.00001 -0.00001 1.18258 D37 -2.93106 -0.00000 -0.00000 -0.00000 -0.00001 -2.93107 D38 -0.88509 -0.00000 -0.00000 -0.00000 -0.00001 -0.88509 D39 1.23354 -0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 -0.00000 -0.00000 -0.00000 -2.99523 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 -0.00000 -0.90285 D45 -0.88562 0.00000 0.00000 0.00001 0.00001 -0.88561 D46 -2.96962 0.00000 0.00000 0.00001 0.00001 -2.96961 D47 1.20676 0.00000 0.00000 0.00001 0.00001 1.20677 D48 -3.06491 0.00000 -0.00000 0.00001 0.00001 -3.06491 D49 0.07176 -0.00000 -0.00000 -0.00000 -0.00001 0.07175 D50 1.15599 0.00000 -0.00000 0.00001 0.00001 1.15600 D51 -1.99052 0.00000 -0.00000 0.00000 -0.00000 -1.99052 D52 -0.96256 -0.00000 -0.00000 -0.00000 -0.00001 -0.96257 D53 2.17411 -0.00000 -0.00000 -0.00001 -0.00002 2.17409 D54 1.11829 -0.00000 0.00000 0.00001 0.00001 1.11830 D55 -0.98360 0.00000 0.00000 0.00001 0.00001 -0.98359 D56 -3.07230 -0.00000 0.00000 0.00001 0.00001 -3.07229 D57 -1.07047 -0.00000 0.00000 0.00001 0.00001 -1.07046 D58 3.11082 -0.00000 0.00000 0.00001 0.00001 3.11083 D59 1.02212 -0.00000 0.00000 0.00001 0.00001 1.02213 D60 -3.12345 0.00000 0.00000 0.00001 0.00002 -3.12344 D61 1.05784 0.00000 0.00000 0.00002 0.00002 1.05786 D62 -1.03086 0.00000 0.00000 0.00002 0.00002 -1.03085 D63 1.93018 0.00000 0.00001 0.00005 0.00005 1.93023 D64 -1.21963 0.00000 0.00001 0.00005 0.00005 -1.21958 D65 -2.17303 0.00000 0.00001 0.00005 0.00005 -2.17298 D66 0.96034 0.00000 0.00001 0.00005 0.00005 0.96039 D67 -0.10472 -0.00000 0.00001 0.00004 0.00004 -0.10468 D68 3.02865 -0.00000 0.00000 0.00004 0.00004 3.02869 D69 -0.00295 -0.00000 -0.00000 -0.00001 -0.00001 -0.00296 D70 3.13222 -0.00000 -0.00000 -0.00001 -0.00002 3.13220 D71 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00001 0.00001 -3.13424 D74 0.01503 0.00000 0.00000 0.00001 0.00001 0.01505 D75 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D78 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00002 0.00001 -3.12305 D87 3.13053 -0.00000 -0.00000 -0.00001 -0.00002 3.13052 D88 0.00396 -0.00000 -0.00000 0.00000 0.00000 0.00396 D89 -2.92877 -0.00000 -0.00001 0.00018 0.00016 -2.92861 D90 0.21453 -0.00000 -0.00001 0.00018 0.00017 0.21470 D91 0.22791 -0.00000 -0.00001 0.00019 0.00018 0.22809 D92 -2.91197 -0.00000 -0.00001 0.00020 0.00019 -2.91179 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00156 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00001 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13020 0.00000 0.00000 0.00001 0.00002 -3.13018 D102 0.02507 0.00000 0.00000 0.00002 0.00002 0.02509 D103 0.00969 0.00000 0.00000 0.00001 0.00001 0.00970 D104 -3.11823 -0.00000 -0.00000 0.00001 0.00001 -3.11821 D105 3.13222 -0.00000 -0.00000 -0.00001 -0.00001 3.13220 D106 -0.00739 -0.00000 -0.00000 -0.00001 -0.00001 -0.00741 D107 -0.00771 0.00000 0.00000 -0.00001 -0.00001 -0.00772 D108 3.13587 -0.00000 -0.00000 -0.00001 -0.00001 3.13586 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12301 0.00000 0.00000 -0.00001 -0.00001 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00001 -0.00001 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00001 -0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00001 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000863 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.516819D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757873 -1.710311 2.595265 2 9 0 -3.549840 -0.978266 1.772328 3 9 0 -6.993183 -0.951969 -1.392039 4 8 0 -0.814872 0.230094 -1.271328 5 7 0 -2.110115 2.017349 0.699231 6 7 0 1.553257 -1.056719 0.251094 7 7 0 -1.842827 2.724429 -0.423199 8 7 0 -3.649968 3.570761 0.627690 9 7 0 8.624547 1.004034 -1.667015 10 6 0 -1.512281 -0.225104 -0.138748 11 6 0 -0.879968 -1.585521 0.283949 12 6 0 -1.358437 0.815109 0.998566 13 6 0 -2.998289 -0.432525 -0.467520 14 6 0 -0.817005 -2.562799 -0.894320 15 6 0 0.486869 -1.414898 0.895950 16 6 0 -3.943199 -0.794327 0.490855 17 6 0 -3.470587 -0.256770 -1.768110 18 6 0 2.655294 -0.987990 1.077172 19 6 0 -5.286951 -0.974745 0.214104 20 6 0 -4.810327 -0.427839 -2.099008 21 6 0 -3.193816 2.528138 1.301854 22 6 0 2.412486 -1.306122 2.384755 23 6 0 -5.696811 -0.783841 -1.096144 24 6 0 3.949641 -0.574731 0.501315 25 6 0 -2.793080 3.643518 -0.419599 26 6 0 5.148133 -0.723221 1.209996 27 6 0 3.983982 -0.018673 -0.783108 28 6 0 6.352247 -0.316906 0.657951 29 6 0 5.183021 0.389109 -1.346115 30 6 0 6.372929 0.242770 -0.624794 31 6 0 7.618206 0.663608 -1.201718 32 1 0 -1.533986 -2.002962 1.054662 33 1 0 -0.303033 1.077075 1.095222 34 1 0 -1.721749 0.427251 1.949172 35 1 0 -0.154823 -2.176452 -1.669785 36 1 0 -1.811705 -2.712812 -1.320727 37 1 0 -0.436259 -3.529571 -0.556720 38 1 0 -1.005252 1.178555 -1.369879 39 1 0 -2.756038 0.014994 -2.535237 40 1 0 -5.984598 -1.252083 0.993843 41 1 0 -5.164887 -0.289010 -3.112966 42 1 0 -3.601893 2.117706 2.214094 43 1 0 3.096844 -1.312752 3.220012 44 1 0 -2.862601 4.390519 -1.196946 45 1 0 5.149748 -1.171097 2.197588 46 1 0 3.056686 0.090866 -1.332833 47 1 0 7.276232 -0.436494 1.212045 48 1 0 5.201979 0.821441 -2.340083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446291 0.000000 3 F 8.749430 4.676593 0.000000 4 O 4.603177 4.266617 6.291531 0.000000 5 N 5.071069 3.492571 6.085606 2.958891 0.000000 6 N 2.560265 5.325590 8.703591 3.095431 4.803230 7 N 5.961685 4.630787 6.401618 2.828024 1.353239 8 N 7.154727 4.691894 5.975908 4.775363 2.188459 9 N 9.349827 12.805244 15.742142 9.479355 11.038972 10 C 3.851528 2.893287 5.669158 1.405817 2.467429 11 C 2.835538 3.116447 6.370378 2.391565 3.829672 12 C 3.661415 2.935498 6.370864 2.406267 1.449138 13 C 5.012199 2.370435 4.133247 2.419190 2.855178 14 C 3.922267 4.134022 6.402161 2.818225 5.018893 15 C 1.745962 4.153757 7.835839 3.016226 4.308519 16 C 5.231410 1.353048 3.587832 3.733786 3.362906 17 C 6.247535 3.614075 3.610182 2.745296 3.620811 18 C 2.535066 6.243958 9.959488 4.363626 5.646594 19 C 6.538416 2.333588 2.343382 4.863911 4.390929 20 C 7.394984 4.108411 2.353587 4.132988 4.593498 21 C 5.937441 3.555695 5.814069 4.190662 1.341070 22 C 1.716225 6.002657 10.141805 5.112997 5.860066 23 C 7.493183 3.588234 1.340298 4.989197 4.892282 24 C 3.982656 7.617121 11.111818 5.146902 6.593838 25 C 7.096630 5.170891 6.301190 4.036113 2.088695 26 C 4.708258 8.719862 12.419116 6.528645 7.775202 27 C 4.968181 8.013086 11.033584 4.830036 6.593992 28 C 6.082087 9.986519 13.516888 7.442373 8.778498 29 C 6.286810 9.373220 12.249919 6.000466 7.747544 30 C 6.761077 10.280976 13.441317 7.216831 8.767224 31 C 8.192481 11.673300 14.701666 8.444500 10.004321 32 H 2.776998 2.372491 6.074023 3.303618 4.076905 33 H 3.338438 3.901878 7.420349 2.565134 2.075203 34 H 3.336935 2.312718 6.391709 3.351554 2.059512 35 H 4.386451 4.980957 6.952673 2.527033 5.198401 36 H 4.789857 3.949273 5.472967 3.107541 5.152058 37 H 3.830231 4.650592 7.094719 3.845659 5.928535 38 H 5.213110 4.582605 6.355701 0.972387 2.491086 39 H 6.453394 4.491302 4.493919 2.326341 3.858552 40 H 6.945173 2.570810 2.607632 5.835573 5.078149 41 H 8.347639 5.191296 2.596877 4.752234 5.402200 42 H 5.814341 3.127764 5.824770 4.845486 2.128446 43 H 2.453395 6.810732 11.099992 6.152563 6.675053 44 H 8.044179 6.173551 6.755882 4.637656 3.129482 45 H 4.442687 8.712110 12.664288 7.040838 8.069503 46 H 4.894766 7.377754 10.104003 3.874549 5.876773 47 H 6.784167 10.854090 14.514240 8.489844 9.715340 48 H 7.107567 9.835914 12.359844 6.139579 8.008392 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973446 2.255306 0.000000 9 N 7.611109 10.680484 12.748234 0.000000 10 C 3.200170 2.981597 4.423316 10.324808 0.000000 11 C 2.490240 4.472452 5.863301 10.042304 1.558598 12 C 3.541245 2.429311 3.603093 10.334456 1.548933 13 C 4.650010 3.362056 4.201247 11.772544 1.536012 14 C 3.032885 5.406390 6.925514 10.122364 2.553256 15 C 1.296655 4.929672 6.483993 8.868023 2.546136 16 C 5.507937 4.198655 4.377065 12.877840 2.574836 17 C 5.473218 3.653209 4.519074 12.161090 2.547702 18 C 1.378990 6.022147 7.793623 6.865181 4.407850 19 C 6.840799 5.094314 4.848957 14.176881 3.864531 20 C 6.812758 4.642326 4.976959 13.517867 3.841982 21 C 6.040696 2.199889 1.322737 12.280504 3.533162 22 C 2.313652 6.499049 7.976504 7.768099 4.789621 23 C 7.379228 5.254904 5.111138 14.443812 4.328867 24 C 2.457149 6.729924 8.657663 5.389703 5.510401 25 C 6.436824 1.322013 1.355126 11.784953 4.084796 26 C 3.735484 7.964115 9.807341 4.831776 6.813835 27 C 2.838228 6.450259 8.552870 4.833432 5.537754 28 C 4.872695 8.807828 10.731224 3.509087 7.905312 29 C 4.220981 7.461101 9.593774 3.510728 6.830963 30 C 5.068046 8.584749 10.634976 2.595290 7.914019 31 C 6.469451 9.714124 11.780068 1.159790 9.235015 32 H 3.327486 4.962629 5.977129 10.938251 2.141373 33 H 2.951515 2.718519 4.199884 9.345425 2.163477 34 H 3.976343 3.304517 3.917396 10.975214 2.197465 35 H 2.803769 5.331226 7.108086 9.337711 2.827459 36 H 4.066477 5.510910 6.830727 11.083781 2.770455 37 H 3.275016 6.411613 7.883239 10.192376 3.500289 38 H 3.764303 1.996862 4.087475 9.635962 1.934689 39 H 5.242350 3.554673 4.842179 11.456428 2.710671 40 H 7.576879 5.913961 5.370697 15.019898 4.726422 41 H 7.552466 5.229890 5.584382 13.925201 4.710794 42 H 6.364426 3.227653 2.151826 12.875912 3.923150 43 H 3.355992 7.346575 8.722861 7.733435 5.805884 44 H 7.160239 2.101065 2.149709 11.985149 4.924136 45 H 4.091047 8.422574 10.118537 5.633878 7.122921 46 H 2.466997 5.636339 7.805929 5.652134 4.732984 47 H 5.836142 9.788907 11.652528 3.490281 8.894228 48 H 4.853335 7.544872 9.732595 3.492897 7.142998 11 12 13 14 15 11 C 0.000000 12 C 2.550026 0.000000 13 C 2.526141 2.528856 0.000000 14 C 1.532108 3.909786 3.078672 0.000000 15 C 1.507283 2.896310 3.869164 2.494560 0.000000 16 C 3.170518 3.086916 1.393643 3.849584 4.491627 17 C 3.561998 3.642060 1.394808 3.622537 4.909168 18 C 3.672101 4.400838 5.887071 4.292280 2.217467 19 C 4.449654 4.387731 2.448793 4.871441 5.830578 20 C 4.739877 4.801607 2.438290 4.685718 6.164766 21 C 4.828272 2.528847 3.454627 6.032417 5.409226 22 C 3.915572 4.543237 6.178603 4.770868 2.436467 23 C 5.074379 5.076017 2.792958 5.197878 6.527218 24 C 4.939036 5.509502 7.016594 5.349872 3.585026 25 C 5.612292 3.474088 4.081487 6.530590 6.170600 26 C 6.159474 6.689291 8.322424 6.587493 4.722756 27 C 5.220310 5.693066 7.001641 5.434558 4.122921 28 C 7.352156 7.800777 9.418735 7.671490 5.972009 29 C 6.581497 6.962016 8.269271 6.702103 5.507735 30 C 7.534785 7.920662 9.396834 7.722630 6.301288 31 C 8.915422 9.243609 10.698154 9.036425 7.718573 32 H 1.093615 2.824091 2.632013 2.150815 2.110654 33 H 2.842610 1.091717 3.462002 4.179847 2.621752 34 H 2.744597 1.089074 2.865164 4.224264 3.062806 35 H 2.166129 4.185478 3.545704 1.090456 2.752223 36 H 2.171153 4.246269 2.708441 1.092591 3.446982 37 H 2.164009 4.705908 4.020403 1.092515 2.726584 38 H 3.223501 2.422057 2.716989 3.776152 3.753186 39 H 3.745543 3.883456 2.129415 3.619043 4.932958 40 H 5.164530 5.067018 3.424223 5.655719 6.474255 41 H 5.619653 5.710765 3.422445 5.384848 7.020069 42 H 4.984799 2.864849 3.749543 6.270962 5.561903 43 H 4.950748 5.414069 7.177976 5.814512 3.496236 44 H 6.468147 4.457166 4.879777 7.254286 7.021539 45 H 6.339656 6.909352 8.604580 6.862861 4.847282 46 H 4.574003 5.045123 6.138846 4.715900 3.720048 47 H 8.288862 8.727519 10.410895 8.628930 6.866778 48 H 7.047630 7.361092 8.504312 7.054891 6.140471 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627321 6.793874 0.000000 19 C 1.383767 2.782776 7.989012 0.000000 20 C 2.755651 1.390562 8.132490 2.424203 0.000000 21 C 3.501153 4.154154 6.828303 4.223104 4.787147 22 C 6.651581 7.277223 1.367456 8.006427 8.546610 23 C 2.365128 2.384412 8.632650 1.386066 1.385037 24 C 7.895902 7.766027 1.475713 9.249710 9.138945 25 C 4.673989 4.182074 7.305885 5.286712 4.844136 26 C 9.120008 9.130664 2.510377 10.485516 10.497985 27 C 8.066277 7.523132 2.483069 9.373298 8.901623 28 C 10.307864 10.118174 3.780683 11.666220 11.498530 29 C 9.384182 8.687932 3.762729 10.673082 10.054912 30 C 10.427979 9.922274 4.269926 11.753251 11.299923 31 C 11.775248 11.141329 5.705402 13.085558 12.508590 32 H 2.753723 3.842870 4.310538 3.981020 4.812594 33 H 4.137416 4.473389 3.607841 5.461298 5.725694 34 H 2.924684 4.164673 4.682072 4.205558 5.163163 35 H 4.574979 3.832641 4.105481 5.597488 4.991553 36 H 3.392004 2.997363 5.355279 4.177789 3.849489 37 H 4.569202 4.624482 4.322839 5.536291 5.579593 38 H 3.998266 2.880386 4.907298 5.047638 4.194131 39 H 3.349863 1.083013 6.583160 3.865744 2.146276 40 H 2.151707 3.865137 8.644329 1.082415 3.409401 41 H 3.838671 2.163407 8.899498 3.399195 1.083096 42 H 3.400879 4.638246 7.077451 4.050017 5.151986 43 H 7.568307 8.314301 2.211831 8.912786 9.570705 44 H 5.558686 4.721564 8.034122 6.054303 5.274839 45 H 9.259405 9.532729 2.740650 10.625321 10.872730 46 H 7.287510 6.551001 2.670800 8.552475 7.921236 47 H 11.248280 11.153822 4.655686 12.614245 12.531882 48 H 9.708718 8.758030 4.630041 10.943848 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877852 0.000000 23 C 4.794225 8.840257 0.000000 24 C 7.829281 2.538725 9.780064 0.000000 25 C 2.089991 7.711112 5.337685 8.006622 0.000000 26 C 8.953652 3.033742 11.087595 1.400235 9.207977 27 C 7.896461 3.763307 9.716030 1.400044 7.711832 28 C 9.981793 4.413855 12.185019 2.421471 10.024124 29 C 9.042045 4.946621 10.945732 2.421407 8.664167 30 C 10.022849 5.209756 12.122489 2.794415 9.778697 31 C 11.253628 6.621340 13.393877 4.229914 10.857552 32 H 4.831875 4.222484 4.841626 5.693523 5.970050 33 H 3.241127 3.836218 6.112114 4.600699 3.883509 34 H 2.645700 4.504023 5.151874 5.938428 4.135601 35 H 6.340291 4.877279 5.743001 4.911804 6.511176 36 H 6.021273 5.792509 4.343434 6.409706 6.494464 37 H 6.910446 4.659544 5.958475 5.393203 7.551596 38 H 3.708010 5.652595 5.092805 5.579099 3.189890 39 H 4.607690 7.257087 3.370055 7.384752 4.200415 40 H 4.708865 8.511673 2.161046 9.969478 6.012530 41 H 5.595720 9.416795 2.143682 9.809143 5.323953 42 H 1.080353 6.922751 4.874971 8.198079 3.149384 43 H 7.616047 1.079835 9.810063 2.943340 8.514845 44 H 3.134033 8.550254 5.900586 8.599095 1.080329 45 H 9.170700 2.746974 11.342244 2.161770 9.649803 46 H 7.207680 4.023310 8.800276 2.145807 6.904716 47 H 10.882050 5.078142 13.181360 3.404475 10.986346 48 H 9.309452 5.884887 11.086386 3.404584 8.693293 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454064 2.454858 1.435500 32 H 6.805334 6.145142 8.074208 7.523557 8.389469 33 H 5.741903 4.807004 6.813746 6.044022 6.944278 34 H 7.004659 6.341890 8.210386 7.650897 8.496067 35 H 6.206961 4.750991 7.156691 5.931226 7.039616 36 H 7.668270 6.413845 8.735310 7.651715 8.729721 37 H 6.494792 5.649441 7.607921 6.896050 7.784615 38 H 6.938058 5.164311 7.776971 6.238470 7.474517 39 H 8.777679 6.964120 9.657508 8.036332 9.329508 40 H 11.147381 10.200561 12.376798 11.527559 12.552412 41 H 11.190840 9.444741 12.118786 10.519544 11.815033 42 H 9.254298 8.431657 10.365028 9.635239 10.539058 43 H 2.931807 4.299607 4.260694 5.300752 5.285348 44 H 9.803854 8.154013 10.512559 8.986965 10.140325 45 H 1.084405 3.401711 2.132165 3.872103 3.385414 46 H 3.391587 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084007 3.406954 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796145 0.000000 33 H 8.257900 3.317155 0.000000 34 H 9.859956 2.596409 1.778836 0.000000 35 H 8.288849 3.058562 4.272314 4.725608 0.000000 36 H 10.016865 2.494692 4.740901 4.534350 1.776170 37 H 9.103471 2.476306 4.895697 4.856791 1.774556 38 H 8.640455 4.034849 2.565176 3.477632 3.474082 39 H 10.479690 4.295687 4.508379 4.620566 3.509667 40 H 13.911385 4.513919 6.141289 4.680245 6.475774 41 H 12.960239 5.787071 6.573633 6.163884 5.544902 42 H 11.818324 4.753991 3.635555 2.542196 6.738442 43 H 6.625738 5.158461 4.667459 5.278398 5.935439 44 H 11.123722 6.907355 4.773293 5.187204 7.119041 45 H 4.584180 6.831587 6.000193 7.059313 6.641219 46 H 4.599205 5.581981 4.260959 5.806734 3.945638 47 H 2.674589 8.949778 7.729800 9.069349 8.158001 48 H 2.675619 8.054488 6.493984 8.154208 6.175111 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811593 0.000000 39 H 3.131729 4.675451 2.403579 0.000000 40 H 4.990391 6.194777 6.024041 4.948079 0.000000 41 H 4.508965 6.276587 4.742854 2.495744 4.297129 42 H 6.247691 7.042044 4.524313 5.262415 4.303693 43 H 6.831715 5.626794 6.640851 8.315169 9.350513 44 H 7.181714 8.308119 3.714345 4.576854 6.810681 45 H 7.950928 6.659736 7.492110 9.290204 11.199519 46 H 5.618006 5.090243 4.205209 5.936270 9.431954 47 H 9.705007 8.495774 8.823700 10.718788 13.287679 48 H 7.919709 7.341759 6.292737 8.001155 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050852 0.000000 43 H 10.459964 7.592957 0.000000 44 H 5.556046 4.165024 9.356912 0.000000 45 H 11.634937 9.349210 2.297788 10.327253 0.000000 46 H 8.420656 7.811879 4.764467 7.317338 4.293871 47 H 13.172278 11.218808 4.718797 11.484739 2.456190 48 H 10.454777 9.996449 6.316726 8.892836 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833331 0.0628126 0.0597445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7635753400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7214311620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000002 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000004 0.000008 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000796 -0.000003146 0.000000177 2 9 0.000000769 -0.000001841 0.000000370 3 9 0.000001270 0.000001584 0.000000301 4 8 -0.000000859 0.000001049 0.000001069 5 7 0.000001108 -0.000002080 0.000000871 6 7 -0.000000948 -0.000000472 -0.000001536 7 7 -0.000000930 -0.000000414 0.000004113 8 7 -0.000001115 -0.000001045 0.000004124 9 7 0.000000616 0.000001592 -0.000000282 10 6 0.000000835 0.000001380 -0.000001588 11 6 0.000000059 -0.000001276 -0.000001174 12 6 0.000000180 -0.000000792 0.000001964 13 6 0.000000124 0.000000047 0.000002439 14 6 -0.000000084 0.000001013 -0.000001929 15 6 0.000000703 -0.000000014 -0.000003706 16 6 -0.000000125 -0.000000023 -0.000002360 17 6 -0.000001330 0.000001574 -0.000000873 18 6 0.000001015 -0.000001162 -0.000000649 19 6 0.000000530 -0.000000384 0.000000149 20 6 0.000001218 0.000002573 0.000000288 21 6 0.000000026 0.000001065 0.000003586 22 6 -0.000000446 -0.000002479 -0.000002257 23 6 -0.000002722 0.000000686 0.000000207 24 6 -0.000000456 -0.000000440 -0.000000999 25 6 0.000001043 0.000001160 0.000004351 26 6 -0.000000252 -0.000001473 -0.000000918 27 6 0.000000174 0.000000493 -0.000000529 28 6 0.000000980 -0.000000595 -0.000001197 29 6 -0.000000773 0.000001526 -0.000000692 30 6 0.000000187 0.000000262 -0.000000156 31 6 -0.000001213 0.000001311 -0.000000088 32 1 -0.000000546 -0.000000519 -0.000001774 33 1 0.000000118 -0.000001234 0.000001219 34 1 0.000000416 -0.000002406 0.000000978 35 1 -0.000000051 0.000001817 -0.000002317 36 1 0.000000010 0.000001298 -0.000002339 37 1 -0.000000049 0.000000579 -0.000003417 38 1 -0.000000165 0.000001098 0.000001480 39 1 -0.000000448 0.000002644 0.000000474 40 1 0.000000033 -0.000000966 -0.000000420 41 1 -0.000000502 0.000003168 0.000000489 42 1 0.000000652 -0.000003027 0.000002433 43 1 0.000000314 -0.000003418 -0.000001572 44 1 -0.000000181 0.000001154 0.000005023 45 1 0.000000402 -0.000002087 -0.000002124 46 1 -0.000000244 0.000001292 -0.000000087 47 1 0.000000086 -0.000001291 -0.000001453 48 1 -0.000000226 0.000002218 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005023 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001590 RMS 0.000000347 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 8.14D-11 DEPred=-1.52D-10 R=-5.37D-01 Trust test=-5.37D-01 RLast= 4.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00206 0.00285 0.00462 0.00465 0.00483 Eigenvalues --- 0.00794 0.01056 0.01130 0.01534 0.01661 Eigenvalues --- 0.01761 0.01868 0.01962 0.02067 0.02096 Eigenvalues --- 0.02115 0.02150 0.02168 0.02186 0.02201 Eigenvalues --- 0.02212 0.02215 0.02224 0.02237 0.02265 Eigenvalues --- 0.02277 0.02286 0.02314 0.02347 0.02515 Eigenvalues --- 0.02547 0.02792 0.02970 0.03891 0.03979 Eigenvalues --- 0.05023 0.05237 0.05465 0.05592 0.05614 Eigenvalues --- 0.05696 0.05922 0.06449 0.06725 0.07323 Eigenvalues --- 0.07814 0.08308 0.08840 0.09329 0.12280 Eigenvalues --- 0.13106 0.14497 0.14729 0.15599 0.15846 Eigenvalues --- 0.15979 0.15990 0.16002 0.16004 0.16016 Eigenvalues --- 0.16044 0.16068 0.16155 0.16278 0.16976 Eigenvalues --- 0.17673 0.19652 0.20146 0.21720 0.21913 Eigenvalues --- 0.22489 0.22657 0.22998 0.23361 0.23810 Eigenvalues --- 0.24110 0.24545 0.24614 0.24850 0.25016 Eigenvalues --- 0.25163 0.25728 0.25847 0.26753 0.27334 Eigenvalues --- 0.28011 0.29547 0.30144 0.31153 0.32452 Eigenvalues --- 0.32473 0.32946 0.33612 0.34072 0.34522 Eigenvalues --- 0.34551 0.34666 0.34720 0.34945 0.35177 Eigenvalues --- 0.35395 0.35495 0.35537 0.35648 0.35673 Eigenvalues --- 0.35774 0.35850 0.36007 0.36084 0.36352 Eigenvalues --- 0.36977 0.40013 0.41592 0.42261 0.42641 Eigenvalues --- 0.43361 0.44121 0.45491 0.45879 0.46233 Eigenvalues --- 0.46571 0.46836 0.47275 0.47799 0.47940 Eigenvalues --- 0.48024 0.49469 0.50272 0.50383 0.51917 Eigenvalues --- 0.52524 0.53665 0.54897 0.57241 0.61874 Eigenvalues --- 0.64202 0.66226 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.92359689D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15862 0.84138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00001 -0.00000 0.00001 3.29940 R2 3.24320 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53280 -0.00000 -0.00001 0.00000 -0.00001 2.53279 R5 2.65661 -0.00000 -0.00001 -0.00000 -0.00001 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53425 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09712 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95313 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00001 -0.00000 0.00001 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92490 -0.00000 -0.00001 -0.00000 -0.00001 1.92489 A13 1.90993 -0.00000 -0.00001 0.00000 -0.00001 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00001 -0.00000 -0.00001 1.85633 A18 1.92538 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00001 0.00000 0.00001 1.89978 A20 1.87483 0.00000 0.00001 0.00000 0.00001 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 0.00000 -0.00000 1.94830 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14576 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 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-3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00001 3.13330 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000777 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-2.264460D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710302 2.595253 2 9 0 -3.549850 -0.978293 1.772302 3 9 0 -6.993168 -0.952006 -1.392092 4 8 0 -0.814878 0.230143 -1.271317 5 7 0 -2.110128 2.017341 0.699293 6 7 0 1.553255 -1.056715 0.251083 7 7 0 -1.842826 2.724468 -0.423103 8 7 0 -3.649963 3.570776 0.627814 9 7 0 8.624556 1.003943 -1.667061 10 6 0 -1.512285 -0.225084 -0.138752 11 6 0 -0.879970 -1.585509 0.283921 12 6 0 -1.358447 0.815096 0.998594 13 6 0 -2.998290 -0.432511 -0.467532 14 6 0 -0.816990 -2.562765 -0.894363 15 6 0 0.486863 -1.414888 0.895931 16 6 0 -3.943203 -0.794341 0.490827 17 6 0 -3.470583 -0.256741 -1.768124 18 6 0 2.655288 -0.987979 1.077170 19 6 0 -5.286950 -0.974778 0.214065 20 6 0 -4.810317 -0.427825 -2.099033 21 6 0 -3.193822 2.528123 1.301936 22 6 0 2.412467 -1.306108 2.384750 23 6 0 -5.696806 -0.783860 -1.096182 24 6 0 3.949638 -0.574730 0.501312 25 6 0 -2.793066 3.643569 -0.419467 26 6 0 5.148105 -0.723018 1.210077 27 6 0 3.984007 -0.018889 -0.783204 28 6 0 6.352221 -0.316723 0.658019 29 6 0 5.183047 0.388871 -1.346225 30 6 0 6.372930 0.242730 -0.624821 31 6 0 7.618208 0.663546 -1.201759 32 1 0 -1.533996 -2.002960 1.054622 33 1 0 -0.303045 1.077062 1.095258 34 1 0 -1.721757 0.427206 1.949188 35 1 0 -0.154813 -2.176393 -1.669822 36 1 0 -1.811685 -2.712789 -1.320776 37 1 0 -0.436227 -3.529536 -0.556781 38 1 0 -1.005257 1.178606 -1.369843 39 1 0 -2.756035 0.015046 -2.535242 40 1 0 -5.984598 -1.252139 0.993795 41 1 0 -5.164872 -0.288986 -3.112992 42 1 0 -3.601906 2.117642 2.214151 43 1 0 3.096819 -1.312749 3.220013 44 1 0 -2.862575 4.390603 -1.196782 45 1 0 5.149704 -1.170713 2.197750 46 1 0 3.056731 0.090498 -1.332991 47 1 0 7.276186 -0.436152 1.212181 48 1 0 5.202027 0.821030 -2.340268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603171 4.266615 6.291529 0.000000 5 N 5.071027 3.492560 6.085639 2.958894 0.000000 6 N 2.560268 5.325592 8.703582 3.095441 4.803237 7 N 5.961644 4.630785 6.401674 2.828038 1.353237 8 N 7.154682 4.691898 5.976002 4.775378 2.188461 9 N 9.349836 12.805258 15.742130 9.479362 11.039024 10 C 3.851518 2.893289 5.669159 1.405814 2.467429 11 C 2.835542 3.116448 6.370365 2.391568 3.829668 12 C 3.661379 2.935492 6.370880 2.406269 1.449137 13 C 5.012188 2.370433 4.133248 2.419187 2.855186 14 C 3.922277 4.134027 6.402145 2.818232 5.018896 15 C 1.745968 4.153756 7.835826 3.016226 4.308506 16 C 5.231400 1.353050 3.587831 3.733783 3.362912 17 C 6.247527 3.614075 3.610180 2.745294 3.620834 18 C 2.535069 6.243960 9.959480 4.363629 5.646585 19 C 6.538404 2.333588 2.343382 4.863910 4.390948 20 C 7.394972 4.108409 2.353587 4.132985 4.593527 21 C 5.937396 3.555693 5.814131 4.190670 1.341071 22 C 1.716224 6.002648 10.141790 5.112988 5.860030 23 C 7.493173 3.588235 1.340295 4.989198 4.892313 24 C 3.982661 7.617125 11.111810 5.146906 6.593845 25 C 7.096585 5.170898 6.301284 4.036131 2.088695 26 C 4.708262 8.719844 12.419108 6.528629 7.775115 27 C 4.968190 8.013119 11.033578 4.830069 6.594127 28 C 6.082094 9.986506 13.516877 7.442359 8.778434 29 C 6.286819 9.373251 12.249909 6.000492 7.747674 30 C 6.761085 10.280985 13.441305 7.216835 8.767257 31 C 8.192489 11.673311 14.701651 8.444502 10.004362 32 H 2.777008 2.372483 6.074000 3.303614 4.076887 33 H 3.338397 3.901874 7.420363 2.565136 2.075202 34 H 3.336888 2.312712 6.391725 3.351554 2.059515 35 H 4.386464 4.980957 6.952651 2.527035 5.198401 36 H 4.789865 3.949282 5.472953 3.107558 5.152075 37 H 3.830243 4.650604 7.094709 3.845663 5.928534 38 H 5.213094 4.582602 6.355713 0.972386 2.491092 39 H 6.453390 4.491303 4.493916 2.326341 3.858575 40 H 6.945161 2.570809 2.607634 5.835571 5.078164 41 H 8.347628 5.191294 2.596875 4.752231 5.402233 42 H 5.814286 3.127739 5.824808 4.845479 2.128440 43 H 2.453390 6.810721 11.099977 6.152554 6.675014 44 H 8.044135 6.173561 6.755992 4.637677 3.129481 45 H 4.442690 8.712076 12.664286 7.040814 8.069338 46 H 4.894774 7.377809 10.103998 3.874617 5.877017 47 H 6.784171 10.854064 14.514228 8.489819 9.715223 48 H 7.107578 9.835962 12.359833 6.139621 8.008601 6 7 8 9 10 6 N 0.000000 7 N 5.126913 0.000000 8 N 6.973455 2.255307 0.000000 9 N 7.611103 10.680530 12.748291 0.000000 10 C 3.200174 2.981605 4.423330 10.324814 0.000000 11 C 2.490238 4.472458 5.863310 10.042291 1.558599 12 C 3.541251 2.429309 3.603095 10.334493 1.548934 13 C 4.650010 3.362080 4.201282 11.772545 1.536012 14 C 3.032869 5.406409 6.925539 10.122315 2.553260 15 C 1.296653 4.929662 6.483985 8.868017 2.546133 16 C 5.507937 4.198674 4.377100 12.877844 2.574837 17 C 5.473217 3.653256 4.519136 12.161082 2.547702 18 C 1.378992 6.022134 7.793610 6.865182 4.407849 19 C 6.840796 5.094349 4.849018 14.176882 3.864533 20 C 6.812752 4.642380 4.977040 13.517854 3.841981 21 C 6.040703 2.199887 1.322736 12.280559 3.533171 22 C 2.313651 6.499007 7.976458 7.768112 4.789609 23 C 7.379224 5.254956 5.111222 14.443807 4.328870 24 C 2.457148 6.729925 8.657665 5.389704 5.510403 25 C 6.436833 1.322013 1.355127 11.784999 4.084811 26 C 3.735501 7.964016 9.807227 4.831774 6.813815 27 C 2.838202 6.450400 8.553021 4.833434 5.537785 28 C 4.872706 8.807750 10.731135 3.509083 7.905296 29 C 4.220960 7.461237 9.593926 3.510732 6.830988 30 C 5.068041 8.584775 10.635007 2.595290 7.914021 31 C 6.469443 9.714158 11.780110 1.159791 9.235017 32 H 3.327487 4.962622 5.977124 10.938245 2.141367 33 H 2.951522 2.718509 4.199878 9.345470 2.163476 34 H 3.976341 3.304517 3.917403 10.975249 2.197465 35 H 2.803756 5.331241 7.108106 9.337659 2.827457 36 H 4.066466 5.510948 6.830773 11.083734 2.770469 37 H 3.274985 6.411626 7.883261 10.192298 3.500293 38 H 3.764312 1.996879 4.087491 9.635982 1.934686 39 H 5.242352 3.554722 4.842236 11.456418 2.710672 40 H 7.576875 5.913990 5.370752 15.019901 4.726424 41 H 7.552458 5.229952 5.584473 13.925182 4.710794 42 H 6.364422 3.227647 2.151830 12.875967 3.923141 43 H 3.355993 7.346529 8.722808 7.733462 5.805872 44 H 7.160248 2.101066 2.149709 11.985192 4.924153 45 H 4.091082 8.422397 10.118328 5.633871 7.122889 46 H 2.466947 5.636608 7.806205 5.652138 4.733044 47 H 5.836159 9.788771 11.652369 3.490274 8.894200 48 H 4.853304 7.545101 9.732849 3.492903 7.143040 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526137 2.528860 0.000000 14 C 1.532106 3.909784 3.078674 0.000000 15 C 1.507282 2.896297 3.869158 2.494555 0.000000 16 C 3.170514 3.086920 1.393640 3.849582 4.491622 17 C 3.561993 3.642071 1.394810 3.622535 4.909162 18 C 3.672101 4.400832 5.887069 4.292272 2.217468 19 C 4.449646 4.387740 2.448794 4.871433 5.830571 20 C 4.739866 4.801619 2.438290 4.685708 6.164756 21 C 4.828275 2.528849 3.454649 6.032429 5.409216 22 C 3.915570 4.543207 6.178590 4.770866 2.436467 23 C 5.074371 5.076032 2.792962 5.197869 6.527210 24 C 4.939032 5.509508 7.016593 5.349853 3.585025 25 C 5.612304 3.474088 4.081527 6.530620 6.170591 26 C 6.159492 6.689226 8.322410 6.587540 4.722769 27 C 5.220280 5.693168 7.001657 5.434449 4.122903 28 C 7.352166 7.800732 9.418722 7.671518 5.972018 29 C 6.581468 6.962111 8.269283 6.701997 5.507718 30 C 7.534774 7.920687 9.396832 7.722590 6.301284 31 C 8.915409 9.243639 10.698152 9.036378 7.718567 32 H 1.093615 2.824074 2.631999 2.150819 2.110658 33 H 2.842604 1.091717 3.462004 4.179841 2.621736 34 H 2.744584 1.089074 2.865167 4.224253 3.062787 35 H 2.166127 4.185473 3.545700 1.090457 2.752222 36 H 2.171153 4.246278 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726573 38 H 3.223502 2.422060 2.716991 3.776160 3.753181 39 H 3.745542 3.883468 2.129418 3.619046 4.932955 40 H 5.164522 5.067026 3.424223 5.655710 6.474246 41 H 5.619642 5.710779 3.422446 5.384836 7.020058 42 H 4.984782 2.864841 3.749541 6.270951 5.561879 43 H 4.950745 5.414039 7.177963 5.814510 3.496235 44 H 6.468163 4.457166 4.879822 7.254324 7.021532 45 H 6.339697 6.909229 8.604561 6.862973 4.847313 46 H 4.573950 5.045307 6.138878 4.715709 3.720014 47 H 8.288882 8.727436 10.410874 8.628992 6.866793 48 H 7.047587 7.361240 8.504334 7.054734 6.140447 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627320 6.793872 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755647 1.390560 8.132483 2.424202 0.000000 21 C 3.501176 4.154195 6.828292 4.223146 4.787199 22 C 6.651571 7.277212 1.367455 8.006415 8.546596 23 C 2.365128 2.384414 8.632647 1.386066 1.385039 24 C 7.895902 7.766024 1.475713 9.249708 9.138938 25 C 4.674024 4.182144 7.305869 5.286771 4.844223 26 C 9.119994 9.130656 2.510380 10.485504 10.497976 27 C 8.066297 7.523135 2.483067 9.373309 8.901616 28 C 10.307853 10.118164 3.780686 11.666209 11.498519 29 C 9.384199 8.687929 3.762729 10.673091 10.054901 30 C 10.427981 9.922266 4.269928 11.753249 11.299910 31 C 11.775249 11.141318 5.705403 13.085555 12.508574 32 H 2.753708 3.842856 4.310544 3.981000 4.812574 33 H 4.137419 4.473398 3.607832 5.461306 5.725704 34 H 2.924690 4.164683 4.682060 4.205569 5.163174 35 H 4.574972 3.832630 4.105479 5.597476 4.991536 36 H 3.392008 2.997371 5.355274 4.177785 3.849485 37 H 4.569207 4.624484 4.322819 5.536290 5.579589 38 H 3.998267 2.880396 4.907296 5.047645 4.194141 39 H 3.349861 1.083013 6.583160 3.865743 2.146273 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838667 2.163405 8.899491 3.399194 1.083096 42 H 3.400878 4.638260 7.077435 4.050034 5.152010 43 H 7.568296 8.314290 2.211832 8.912773 9.570691 44 H 5.558725 4.721644 8.034103 6.054370 5.274941 45 H 9.259384 9.532725 2.740657 10.625307 10.872729 46 H 7.287546 6.551010 2.670795 8.552497 7.921232 47 H 11.248259 11.153809 4.655689 12.614228 12.531870 48 H 9.708746 8.758031 4.630040 10.943865 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794281 8.840246 0.000000 24 C 7.829286 2.538729 9.780061 0.000000 25 C 2.089990 7.711065 5.337770 8.006618 0.000000 26 C 8.953552 3.033737 11.087589 1.400236 9.207860 27 C 7.896601 3.763324 9.716032 1.400044 7.711979 28 C 9.981719 4.413858 12.185011 2.421473 10.024029 29 C 9.042184 4.946639 10.945730 2.421408 8.664313 30 C 10.022882 5.209768 12.122483 2.794416 9.778720 31 C 11.253672 6.621353 13.393869 4.229915 10.857584 32 H 4.831863 4.222489 4.841606 5.693525 5.970049 33 H 3.241124 3.836182 6.112127 4.600706 3.883498 34 H 2.645706 4.503988 5.151890 5.938429 4.135604 35 H 6.340299 4.877282 5.742987 4.911788 6.511200 36 H 6.021302 5.792507 4.343429 6.409692 6.494518 37 H 6.910455 4.659538 5.958471 5.393167 7.551622 38 H 3.708020 5.652576 5.092818 5.579103 3.189909 39 H 4.607727 7.257079 3.370056 7.384751 4.200483 40 H 4.708902 8.511661 2.161045 9.969476 6.012582 41 H 5.595778 9.416781 2.143682 9.809135 5.324052 42 H 1.080353 6.922706 4.875000 8.198079 3.149384 43 H 7.616001 1.079835 9.810051 2.943349 8.514790 44 H 3.134032 8.550203 5.900683 8.599088 1.080329 45 H 9.170512 2.746955 11.342240 2.161771 9.649597 46 H 7.207931 4.023330 8.800283 2.145805 6.904995 47 H 10.881914 5.078139 13.181349 3.404477 10.986184 48 H 9.309678 5.884909 11.086387 3.404585 8.693544 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454062 2.454858 1.435500 32 H 6.805357 6.145120 8.074225 7.523535 8.389465 33 H 5.741821 4.807134 6.813690 6.044141 6.944309 34 H 7.004592 6.341980 8.210339 7.650982 8.496088 35 H 6.207016 4.750868 7.156725 5.931108 7.039575 36 H 7.668317 6.413746 8.735338 7.651615 8.729684 37 H 6.494851 5.649281 7.607952 6.895895 7.784551 38 H 6.938013 5.164388 7.776935 6.238537 7.474528 39 H 8.777675 6.964119 9.657501 8.036325 9.329499 40 H 11.147368 10.200574 12.376786 11.527571 12.552412 41 H 11.190835 9.444726 12.118775 10.519523 11.815015 42 H 9.254200 8.431784 10.364957 9.635368 10.539090 43 H 2.931791 4.299642 4.260695 5.300791 5.285373 44 H 9.803729 8.154162 10.512454 8.987114 10.140343 45 H 1.084404 3.401710 2.132163 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257937 3.317141 0.000000 34 H 9.859983 2.596383 1.778835 0.000000 35 H 8.288799 3.058565 4.272307 4.725597 0.000000 36 H 10.016820 2.494691 4.740906 4.534349 1.776170 37 H 9.103398 2.476318 4.895683 4.856776 1.774556 38 H 8.640468 4.034843 2.565177 3.477634 3.474085 39 H 10.479678 4.295678 4.508389 4.620575 3.509660 40 H 13.911384 4.513900 6.141296 4.680254 6.475762 41 H 12.960218 5.787052 6.573645 6.163897 5.544883 42 H 11.818367 4.753958 3.635549 2.542192 6.738429 43 H 6.625765 5.158464 4.667424 5.278362 5.935442 44 H 11.123749 6.907358 4.773280 5.187207 7.119072 45 H 4.584177 6.831633 6.000037 7.059186 6.641340 46 H 4.599204 5.581938 4.261196 5.806894 3.945411 47 H 2.674588 8.949805 7.729698 9.069264 8.158071 48 H 2.675618 8.054452 6.494167 8.154343 6.174931 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974380 4.811597 0.000000 39 H 3.131743 4.675455 2.403591 0.000000 40 H 4.990384 6.194775 6.024047 4.948079 0.000000 41 H 4.508960 6.276580 4.742867 2.495741 4.297129 42 H 6.247692 7.042031 4.524310 5.262427 4.303708 43 H 6.831712 5.626786 6.640832 8.315160 9.350499 44 H 7.181778 8.308151 3.714365 4.576934 6.810741 45 H 7.951035 6.659888 7.492033 9.290207 11.199500 46 H 5.617833 5.089981 4.205363 5.936274 9.431979 47 H 9.705068 8.495855 8.823638 10.718779 13.287660 48 H 7.919558 7.341536 6.292850 8.001148 11.855571 41 42 43 44 45 41 H 0.000000 42 H 6.050881 0.000000 43 H 10.459950 7.592908 0.000000 44 H 5.556166 4.165025 9.356852 0.000000 45 H 11.634942 9.349023 2.297723 10.327038 0.000000 46 H 8.420638 7.812104 4.764510 7.317625 4.293870 47 H 13.172270 11.218676 4.718784 11.484561 2.456187 48 H 10.454751 9.996658 6.316774 8.893100 4.956146 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628122 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620917553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199476996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000003 -0.000004 -0.000000 Rot= 1.000000 -0.000003 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3402 2666. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000002363 -0.000002179 2 9 0.000000177 -0.000001829 -0.000000688 3 9 -0.000000434 0.000001438 0.000000102 4 8 0.000000173 0.000001550 0.000000286 5 7 -0.000000136 -0.000000340 0.000002748 6 7 0.000000352 -0.000000018 -0.000000976 7 7 0.000000002 0.000000385 0.000002252 8 7 0.000000522 -0.000001012 0.000004122 9 7 -0.000000577 0.000001588 0.000000041 10 6 -0.000000223 -0.000000194 0.000000442 11 6 -0.000000202 0.000000107 -0.000001459 12 6 0.000000138 -0.000001033 0.000000882 13 6 -0.000000271 0.000000675 -0.000000466 14 6 -0.000000091 0.000000819 -0.000002687 15 6 0.000000235 -0.000001643 -0.000000854 16 6 -0.000000038 -0.000000550 0.000000656 17 6 -0.000000033 0.000001817 0.000000503 18 6 -0.000000225 -0.000001039 -0.000001516 19 6 0.000000058 -0.000000142 -0.000000269 20 6 -0.000000772 0.000002045 0.000000329 21 6 0.000000165 -0.000001973 0.000003473 22 6 0.000000577 -0.000002726 -0.000001296 23 6 0.000000348 0.000001162 -0.000000067 24 6 0.000000176 -0.000000641 -0.000001109 25 6 -0.000000009 0.000000629 0.000004426 26 6 0.000000372 -0.000001108 -0.000001464 27 6 -0.000000134 0.000000752 -0.000000778 28 6 -0.000000350 -0.000001053 -0.000000644 29 6 -0.000000307 0.000001212 0.000000046 30 6 -0.000000228 0.000000748 -0.000000796 31 6 0.000000535 0.000001199 -0.000000562 32 1 0.000000302 -0.000001370 -0.000001693 33 1 0.000000151 -0.000001032 0.000001273 34 1 0.000000175 -0.000002051 0.000000811 35 1 -0.000000297 0.000001645 -0.000001992 36 1 -0.000000222 0.000001400 -0.000002357 37 1 -0.000000133 0.000000579 -0.000003423 38 1 -0.000000115 0.000001493 0.000001383 39 1 -0.000000265 0.000002562 0.000000489 40 1 0.000000165 -0.000001021 -0.000000309 41 1 -0.000000422 0.000003206 0.000000523 42 1 0.000000132 -0.000001980 0.000002842 43 1 0.000000359 -0.000003309 -0.000001679 44 1 -0.000000112 0.000001241 0.000004910 45 1 0.000000417 -0.000002302 -0.000001848 46 1 -0.000000076 0.000001398 -0.000000200 47 1 0.000000294 -0.000001393 -0.000001340 48 1 -0.000000346 0.000002473 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000160 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 55 57 65 95 96 DE= -1.00D-10 DEPred=-2.26D-10 R= 4.42D-01 Trust test= 4.42D-01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00211 0.00282 0.00317 0.00434 0.00517 Eigenvalues --- 0.00590 0.00975 0.01137 0.01506 0.01686 Eigenvalues --- 0.01781 0.01839 0.01930 0.02063 0.02098 Eigenvalues --- 0.02112 0.02150 0.02164 0.02184 0.02200 Eigenvalues --- 0.02207 0.02214 0.02220 0.02237 0.02261 Eigenvalues --- 0.02275 0.02283 0.02323 0.02374 0.02457 Eigenvalues --- 0.02524 0.02741 0.02843 0.03883 0.04079 Eigenvalues --- 0.04925 0.05173 0.05511 0.05574 0.05608 Eigenvalues --- 0.05693 0.05899 0.06474 0.06688 0.06741 Eigenvalues --- 0.07953 0.08276 0.08432 0.09358 0.12106 Eigenvalues --- 0.13068 0.14277 0.14883 0.15471 0.15800 Eigenvalues --- 0.15979 0.15995 0.16004 0.16006 0.16007 Eigenvalues --- 0.16040 0.16074 0.16134 0.16320 0.16624 Eigenvalues --- 0.17431 0.19249 0.20414 0.21762 0.21892 Eigenvalues --- 0.22038 0.22700 0.22836 0.23321 0.23932 Eigenvalues --- 0.24108 0.24278 0.24577 0.24908 0.25016 Eigenvalues --- 0.25159 0.25726 0.25800 0.26466 0.27476 Eigenvalues --- 0.28067 0.28933 0.29786 0.31455 0.32115 Eigenvalues --- 0.32634 0.33488 0.33770 0.34170 0.34528 Eigenvalues --- 0.34543 0.34660 0.34710 0.34895 0.35183 Eigenvalues --- 0.35419 0.35509 0.35537 0.35558 0.35656 Eigenvalues --- 0.35697 0.35840 0.35988 0.36057 0.36511 Eigenvalues --- 0.36782 0.40242 0.41946 0.42214 0.42701 Eigenvalues --- 0.42798 0.43542 0.44421 0.45798 0.46112 Eigenvalues --- 0.46551 0.46903 0.47313 0.47532 0.47869 Eigenvalues --- 0.47971 0.49438 0.49823 0.50601 0.51152 Eigenvalues --- 0.52548 0.53536 0.54855 0.55934 0.61269 Eigenvalues --- 0.63323 0.66522 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.81760214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57212 0.42788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.530330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710316 2.595256 2 9 0 -3.549841 -0.978267 1.772315 3 9 0 -6.993175 -0.952012 -1.392061 4 8 0 -0.814879 0.230122 -1.271332 5 7 0 -2.110119 2.017347 0.699258 6 7 0 1.553253 -1.056710 0.251090 7 7 0 -1.842834 2.724448 -0.423158 8 7 0 -3.649947 3.570788 0.627773 9 7 0 8.624551 1.003977 -1.667039 10 6 0 -1.512284 -0.225090 -0.138758 11 6 0 -0.879971 -1.585512 0.283928 12 6 0 -1.358440 0.815105 0.998573 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816992 -2.562778 -0.894349 15 6 0 0.486862 -1.414891 0.895937 16 6 0 -3.943200 -0.794330 0.490840 17 6 0 -3.470589 -0.256765 -1.768122 18 6 0 2.655287 -0.987983 1.077175 19 6 0 -5.286949 -0.974766 0.214087 20 6 0 -4.810326 -0.427849 -2.099021 21 6 0 -3.193801 2.528146 1.301910 22 6 0 2.412471 -1.306124 2.384753 23 6 0 -5.696810 -0.783866 -1.096161 24 6 0 3.949636 -0.574727 0.501319 25 6 0 -2.793067 3.643556 -0.419524 26 6 0 5.148115 -0.723113 1.210043 27 6 0 3.983991 -0.018782 -0.783152 28 6 0 6.352231 -0.316811 0.657990 29 6 0 5.183030 0.388989 -1.346168 30 6 0 6.372926 0.242749 -0.624805 31 6 0 7.618204 0.663572 -1.201739 32 1 0 -1.533997 -2.002957 1.054631 33 1 0 -0.303036 1.077070 1.095231 34 1 0 -1.721748 0.427227 1.949173 35 1 0 -0.154810 -2.176417 -1.669808 36 1 0 -1.811687 -2.712799 -1.320764 37 1 0 -0.436237 -3.529549 -0.556756 38 1 0 -1.005262 1.178583 -1.369872 39 1 0 -2.756043 0.015009 -2.535246 40 1 0 -5.984594 -1.252114 0.993825 41 1 0 -5.164885 -0.289024 -3.112981 42 1 0 -3.601873 2.117689 2.214140 43 1 0 3.096823 -1.312766 3.220014 44 1 0 -2.862586 4.390574 -1.196854 45 1 0 5.149723 -1.170893 2.197677 46 1 0 3.056705 0.090680 -1.332908 47 1 0 7.276206 -0.436319 1.212117 48 1 0 5.201999 0.821232 -2.340174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071052 3.492557 6.085634 2.958892 0.000000 6 N 2.560267 5.325584 8.703582 3.095440 4.803225 7 N 5.961673 4.630775 6.401652 2.828030 1.353237 8 N 7.154704 4.691897 5.976004 4.775381 2.188461 9 N 9.349834 12.805243 15.742137 9.479360 11.038996 10 C 3.851528 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116449 6.370364 2.391567 3.829668 12 C 3.661401 2.935490 6.370878 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134034 6.402150 2.818228 5.018895 15 C 1.745966 4.153751 7.835825 3.016232 4.308510 16 C 5.231400 1.353050 3.587831 3.733785 3.362907 17 C 6.247531 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243951 9.959480 4.363635 5.646585 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394974 4.108410 2.353587 4.132989 4.593524 21 C 5.937416 3.555697 5.814140 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.113002 5.860049 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617114 11.111811 5.146909 6.593835 25 C 7.096612 5.170891 6.301268 4.036129 2.088695 26 C 4.708263 8.719845 12.419109 6.528642 7.775152 27 C 4.968186 8.013093 11.033580 4.830054 6.594054 28 C 6.082094 9.986504 13.516880 7.442370 8.778460 29 C 6.286815 9.373225 12.249913 6.000479 7.747602 30 C 6.761083 10.280971 13.441310 7.216834 8.767235 31 C 8.192488 11.673297 14.701658 8.444501 10.004337 32 H 2.777006 2.372486 6.073995 3.303615 4.076892 33 H 3.338427 3.901871 7.420361 2.565136 2.075202 34 H 3.336908 2.312708 6.391721 3.351554 2.059515 35 H 4.386454 4.980965 6.952665 2.527034 5.198400 36 H 4.789859 3.949293 5.472958 3.107547 5.152070 37 H 3.830229 4.650606 7.094707 3.845661 5.928533 38 H 5.213115 4.582600 6.355709 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326343 3.858574 40 H 6.945156 2.570810 2.607633 5.835573 5.078159 41 H 8.347630 5.191295 2.596876 4.752235 5.402231 42 H 5.814303 3.127756 5.824834 4.845489 2.128442 43 H 2.453391 6.810717 11.099976 6.152569 6.675037 44 H 8.044163 6.173551 6.755968 4.637673 3.129481 45 H 4.442693 8.712086 12.664285 7.040834 8.069414 46 H 4.894768 7.377771 10.103999 3.874583 5.876888 47 H 6.784173 10.854069 14.514232 8.489836 9.715277 48 H 7.107573 9.835928 12.359838 6.139597 8.008490 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973444 2.255307 0.000000 9 N 7.611104 10.680515 12.748254 0.000000 10 C 3.200170 2.981597 4.423332 10.324808 0.000000 11 C 2.490238 4.472452 5.863312 10.042293 1.558599 12 C 3.541239 2.429310 3.603095 10.334469 1.548933 13 C 4.650009 3.362064 4.201285 11.772544 1.536012 14 C 3.032875 5.406397 6.925541 10.122328 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546135 16 C 5.507933 4.198658 4.377100 12.877838 2.574837 17 C 5.473218 3.653237 4.519142 12.161090 2.547703 18 C 1.378992 6.022144 7.793608 6.865182 4.407850 19 C 6.840793 5.094329 4.849018 14.176878 3.864532 20 C 6.812755 4.642360 4.977046 13.517864 3.841982 21 C 6.040690 2.199887 1.322737 12.280520 3.533176 22 C 2.313651 6.499037 7.976475 7.768109 4.789618 23 C 7.379224 5.254934 5.111224 14.443811 4.328870 24 C 2.457147 6.729927 8.657653 5.389704 5.510400 25 C 6.436825 1.322013 1.355127 11.784977 4.084808 26 C 3.735493 7.964068 9.807269 4.831774 6.813824 27 C 2.838211 6.450333 8.552937 4.833434 5.537765 28 C 4.872700 8.807793 10.731165 3.509085 7.905303 29 C 4.220966 7.461171 9.593840 3.510732 6.830970 30 C 5.068041 8.584766 10.634979 2.595290 7.914016 31 C 6.469444 9.714146 11.780078 1.159791 9.235012 32 H 3.327487 4.962620 5.977131 10.938246 2.141368 33 H 2.951508 2.718517 4.199876 9.345442 2.163476 34 H 3.976328 3.304518 3.917400 10.975223 2.197464 35 H 2.803760 5.331232 7.108110 9.337670 2.827459 36 H 4.066470 5.510927 6.830773 11.083744 2.770464 37 H 3.274999 6.411617 7.883262 10.192324 3.500292 38 H 3.764312 1.996870 4.087492 9.635979 1.934686 39 H 5.242355 3.554705 4.842244 11.456429 2.710672 40 H 7.576871 5.913972 5.370750 15.019895 4.726424 41 H 7.552462 5.229931 5.584481 13.925198 4.710794 42 H 6.364408 3.227649 2.151829 12.875921 3.923153 43 H 3.355993 7.346565 8.722828 7.733457 5.805881 44 H 7.160242 2.101066 2.149709 11.985175 4.924148 45 H 4.091068 8.422488 10.118416 5.633872 7.122907 46 H 2.466966 5.636475 7.806062 5.652138 4.733008 47 H 5.836150 9.788843 11.652433 3.490276 8.894214 48 H 4.853315 7.544988 9.732714 3.492902 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849589 4.491621 17 C 3.561991 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400829 5.887070 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739865 4.801619 2.438290 4.685709 6.164757 21 C 4.828279 2.528848 3.454658 6.032436 5.409218 22 C 3.915571 4.543222 6.178596 4.770862 2.436467 23 C 5.074369 5.076030 2.792961 5.197873 6.527209 24 C 4.939033 5.509497 7.016593 5.349858 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159484 6.689251 8.322417 6.587514 4.722764 27 C 5.220290 5.693108 7.001647 5.434494 4.122909 28 C 7.352160 7.800748 9.418728 7.671498 5.972014 29 C 6.581477 6.962054 8.269273 6.702039 5.507723 30 C 7.534776 7.920667 9.396831 7.722601 6.301284 31 C 8.915411 9.243617 10.698151 9.036390 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179841 2.621742 34 H 2.744585 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185473 3.545708 1.090457 2.752220 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745538 3.883469 2.129417 3.619040 4.932958 40 H 5.164522 5.067023 3.424223 5.655718 6.474243 41 H 5.619640 5.710779 3.422446 5.384836 7.020060 42 H 4.984794 2.864843 3.749562 6.270968 5.561883 43 H 4.950746 5.414056 7.177969 5.814505 3.496235 44 H 6.468159 4.457167 4.879808 7.254313 7.021539 45 H 6.339681 6.909285 8.604572 6.862919 4.847302 46 H 4.573969 5.045205 6.138859 4.715793 3.720026 47 H 8.288872 8.727472 10.410884 8.628956 6.866787 48 H 7.047601 7.361157 8.504319 7.054799 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154207 6.828286 4.223153 4.787212 22 C 6.651571 7.277219 1.367455 8.006413 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895898 7.766029 1.475713 9.249704 9.138943 25 C 4.674013 4.182135 7.305875 5.286757 4.844211 26 C 9.119997 9.130663 2.510379 10.485505 10.497982 27 C 8.066282 7.523136 2.483067 9.373299 8.901621 28 C 10.307855 10.118172 3.780686 11.666210 11.498527 29 C 9.384184 8.687932 3.762728 10.673082 10.054908 30 C 10.427975 9.922272 4.269927 11.753245 11.299918 31 C 11.775244 11.141326 5.705403 13.085552 12.508584 32 H 2.753707 3.842852 4.310543 3.980998 4.812569 33 H 4.137417 4.473399 3.607831 5.461303 5.725704 34 H 2.924686 4.164681 4.682054 4.205564 5.163172 35 H 4.574983 3.832639 4.105476 5.597489 4.991547 36 H 3.392017 2.997363 5.355274 4.177795 3.849482 37 H 4.569209 4.624479 4.322824 5.536291 5.579585 38 H 3.998264 2.880394 4.907307 5.047641 4.194139 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400900 4.638284 7.077424 4.050059 5.152038 43 H 7.568296 8.314298 2.211832 8.912771 9.570696 44 H 5.558710 4.721628 8.034114 6.054350 5.274922 45 H 9.259392 9.532732 2.740656 10.625310 10.872732 46 H 7.287522 6.551007 2.670796 8.552481 7.921236 47 H 11.248266 11.153819 4.655689 12.614232 12.531878 48 H 9.708726 8.758031 4.630040 10.943852 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829269 2.538728 9.780062 0.000000 25 C 2.089990 7.711091 5.337755 8.006617 0.000000 26 C 8.953585 3.033743 11.087591 1.400236 9.207913 27 C 7.896520 3.763317 9.716030 1.400044 7.711904 28 C 9.981740 4.413860 12.185014 2.421473 10.024072 29 C 9.042101 4.946633 10.945730 2.421408 8.664237 30 C 10.022850 5.209765 12.122486 2.794416 9.778705 31 C 11.253636 6.621351 13.393873 4.229915 10.857566 32 H 4.831872 4.222488 4.841602 5.693525 5.970050 33 H 3.241120 3.836204 6.112126 4.600694 3.883502 34 H 2.645704 4.503998 5.151886 5.938416 4.135604 35 H 6.340306 4.877274 5.742999 4.911789 6.511198 36 H 6.021308 5.792504 4.343433 6.409694 6.494504 37 H 6.910460 4.659531 5.958469 5.393179 7.551616 38 H 3.708024 5.652599 5.092814 5.579109 3.189906 39 H 4.607739 7.257088 3.370056 7.384758 4.200477 40 H 4.708908 8.511656 2.161045 9.969470 6.012569 41 H 5.595791 9.416787 2.143682 9.809143 5.324041 42 H 1.080353 6.922711 4.875027 8.198057 3.149385 43 H 7.616015 1.079835 9.810051 2.943347 8.514821 44 H 3.134032 8.550234 5.900661 8.599091 1.080329 45 H 9.170588 2.746969 11.342242 2.161771 9.649693 46 H 7.207796 4.023320 8.800279 2.145806 6.904855 47 H 10.881965 5.078145 13.181354 3.404477 10.986259 48 H 9.309554 5.884900 11.086386 3.404585 8.693417 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741854 4.807059 6.813711 6.044071 6.944284 34 H 7.004614 6.341923 8.210352 7.650927 8.496066 35 H 6.206983 4.750918 7.156700 5.931153 7.039583 36 H 7.668291 6.413785 8.735318 7.651653 8.729692 37 H 6.494817 5.649350 7.607930 6.895960 7.784572 38 H 6.938044 5.164355 7.776961 6.238507 7.474528 39 H 8.777684 6.964125 9.657511 8.036333 9.329509 40 H 11.147367 10.200561 12.376786 11.527558 12.552405 41 H 11.190841 9.444738 12.118785 10.519537 11.815028 42 H 9.254223 8.431702 10.364968 9.635285 10.539052 43 H 2.931804 4.299629 4.260701 5.300778 5.285368 44 H 9.803789 8.154090 10.512505 8.987041 10.140334 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257911 3.317150 0.000000 34 H 9.859959 2.596392 1.778836 0.000000 35 H 8.288810 3.058564 4.272305 4.725598 0.000000 36 H 10.016830 2.494692 4.740903 4.534351 1.776170 37 H 9.103422 2.476313 4.895686 4.856778 1.774556 38 H 8.640467 4.034845 2.565181 3.477635 3.474083 39 H 10.479689 4.295673 4.508390 4.620574 3.509665 40 H 13.911379 4.513898 6.141293 4.680249 6.475775 41 H 12.960233 5.787046 6.573647 6.163895 5.544894 42 H 11.818325 4.753977 3.635543 2.542192 6.738445 43 H 6.625760 5.158463 4.667448 5.278375 5.935433 44 H 11.123737 6.907356 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000109 7.059239 6.641279 46 H 4.599205 5.581953 4.261066 5.806800 3.945511 47 H 2.674588 8.949795 7.729743 9.069297 8.158028 48 H 2.675619 8.054464 6.494064 8.154263 6.175005 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131726 4.675447 2.403589 0.000000 40 H 4.990398 6.194778 6.024043 4.948079 0.000000 41 H 4.508953 6.276575 4.742865 2.495743 4.297129 42 H 6.247714 7.042046 4.524318 5.262449 4.303732 43 H 6.831708 5.626779 6.640857 8.315170 9.350494 44 H 7.181757 8.308142 3.714360 4.576922 6.810722 45 H 7.950983 6.659813 7.492081 9.290214 11.199503 46 H 5.617907 5.090100 4.205291 5.936277 9.431960 47 H 9.705032 8.495809 8.823677 10.718790 13.287663 48 H 7.919619 7.341633 6.292796 8.001155 11.855555 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459957 7.592913 0.000000 44 H 5.556146 4.165025 9.356889 0.000000 45 H 11.634944 9.349089 2.297759 10.327142 0.000000 46 H 8.420652 7.811976 4.764491 7.317486 4.293871 47 H 13.172278 11.218717 4.718798 11.484648 2.456188 48 H 10.454769 9.996537 6.316756 8.892970 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622721756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201281194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2446 880. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000002787 -0.000001829 2 9 0.000000237 -0.000001798 -0.000000412 3 9 -0.000000266 0.000001444 0.000000067 4 8 -0.000000219 0.000001272 0.000000383 5 7 0.000000022 -0.000000671 0.000002656 6 7 -0.000000024 -0.000000385 -0.000001119 7 7 0.000000055 0.000000538 0.000003171 8 7 0.000000392 -0.000000661 0.000004319 9 7 -0.000000256 0.000001608 -0.000000066 10 6 0.000000033 0.000000125 0.000000129 11 6 0.000000084 -0.000000355 -0.000001412 12 6 0.000000119 -0.000001120 0.000001048 13 6 -0.000000068 0.000000435 0.000000058 14 6 -0.000000187 0.000000896 -0.000002395 15 6 0.000000122 -0.000000764 -0.000001426 16 6 0.000000196 -0.000000532 -0.000000104 17 6 -0.000000253 0.000001858 0.000000251 18 6 0.000000211 -0.000001152 -0.000001278 19 6 -0.000000120 -0.000000192 -0.000000275 20 6 -0.000000297 0.000002132 0.000000325 21 6 0.000000087 -0.000001384 0.000002999 22 6 0.000000341 -0.000002396 -0.000001582 23 6 -0.000000045 0.000001138 0.000000159 24 6 0.000000087 -0.000000575 -0.000001045 25 6 -0.000000222 0.000000369 0.000004074 26 6 0.000000154 -0.000001310 -0.000001415 27 6 -0.000000133 0.000000809 -0.000000432 28 6 0.000000059 -0.000000668 -0.000001242 29 6 -0.000000080 0.000001279 -0.000000149 30 6 -0.000000037 0.000000562 -0.000000553 31 6 -0.000000201 0.000001141 -0.000000247 32 1 0.000000152 -0.000001113 -0.000001716 33 1 0.000000195 -0.000001153 0.000001213 34 1 0.000000267 -0.000001946 0.000000762 35 1 -0.000000244 0.000001681 -0.000002088 36 1 -0.000000229 0.000001338 -0.000002438 37 1 -0.000000094 0.000000533 -0.000003472 38 1 -0.000000161 0.000001410 0.000001434 39 1 -0.000000336 0.000002576 0.000000513 40 1 0.000000168 -0.000000998 -0.000000336 41 1 -0.000000427 0.000003189 0.000000533 42 1 0.000000317 -0.000002228 0.000002773 43 1 0.000000493 -0.000003330 -0.000001676 44 1 -0.000000142 0.000001222 0.000004994 45 1 0.000000270 -0.000002327 -0.000001771 46 1 -0.000000192 0.000001284 -0.000000254 47 1 0.000000161 -0.000001297 -0.000001359 48 1 -0.000000313 0.000002306 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000035 Search for a local minimum. Step number 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 29 57 65 95 97 DE= -7.46D-11 DEPred=-5.53D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00206 0.00279 0.00347 0.00420 0.00478 Eigenvalues --- 0.00604 0.00974 0.01144 0.01505 0.01649 Eigenvalues --- 0.01759 0.01860 0.01947 0.02046 0.02097 Eigenvalues --- 0.02106 0.02149 0.02164 0.02184 0.02197 Eigenvalues --- 0.02210 0.02213 0.02219 0.02234 0.02258 Eigenvalues --- 0.02275 0.02283 0.02321 0.02354 0.02453 Eigenvalues --- 0.02525 0.02744 0.02876 0.03912 0.04114 Eigenvalues --- 0.04949 0.05166 0.05492 0.05577 0.05607 Eigenvalues --- 0.05689 0.05843 0.06463 0.06683 0.06857 Eigenvalues --- 0.07880 0.08259 0.08453 0.09345 0.12135 Eigenvalues --- 0.13111 0.14276 0.14944 0.15425 0.15747 Eigenvalues --- 0.15975 0.15994 0.16001 0.16005 0.16012 Eigenvalues --- 0.16018 0.16059 0.16131 0.16296 0.16708 Eigenvalues --- 0.17461 0.19197 0.20659 0.21624 0.21902 Eigenvalues --- 0.22144 0.22638 0.22820 0.23116 0.23852 Eigenvalues --- 0.24112 0.24154 0.24543 0.24890 0.24964 Eigenvalues --- 0.25166 0.25704 0.25802 0.26372 0.27355 Eigenvalues --- 0.27974 0.28980 0.29675 0.31154 0.32162 Eigenvalues --- 0.32499 0.32860 0.33767 0.34168 0.34508 Eigenvalues --- 0.34550 0.34664 0.34720 0.34890 0.35176 Eigenvalues --- 0.35389 0.35507 0.35543 0.35550 0.35657 Eigenvalues --- 0.35695 0.35803 0.35970 0.36052 0.36300 Eigenvalues --- 0.36769 0.40034 0.41910 0.42196 0.42603 Eigenvalues --- 0.42891 0.43541 0.44427 0.45741 0.46218 Eigenvalues --- 0.46407 0.46615 0.47149 0.47497 0.47875 Eigenvalues --- 0.47980 0.49248 0.49715 0.50551 0.51350 Eigenvalues --- 0.52398 0.53589 0.54865 0.55870 0.60873 Eigenvalues --- 0.63406 0.66081 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.56477594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06292058D-03 Quartic linear search produced a step of -0.04244. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79071 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 -0.00000 0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 -0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 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-0.00000 0.01063 D10 -1.03001 0.00000 -0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 -0.00000 -0.00000 -0.00000 1.05495 D12 3.11939 -0.00000 -0.00000 -0.00000 -0.00000 3.11938 D13 1.96928 0.00000 -0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 -0.00000 -0.00000 -0.00000 -0.00000 -2.22895 D15 -0.16451 -0.00000 -0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 -0.00000 -0.00000 0.00000 0.00000 -0.91328 D31 1.25625 0.00000 -0.00000 0.00000 0.00000 1.25625 D32 -2.98096 0.00000 -0.00000 0.00000 0.00000 -2.98096 D33 -2.98383 -0.00000 -0.00000 0.00000 -0.00000 -2.98383 D34 -0.81431 0.00000 -0.00000 0.00000 0.00000 -0.81430 D35 1.23167 -0.00000 -0.00000 0.00000 0.00000 1.23167 D36 1.18259 -0.00000 -0.00000 -0.00000 -0.00000 1.18259 D37 -2.93106 0.00000 -0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 -0.00000 -0.00000 0.00000 0.00000 -0.88509 D39 1.23355 -0.00000 -0.00000 -0.00000 -0.00000 1.23355 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 -0.00000 0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 -0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 -0.00000 0.00000 0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 -0.00000 0.00000 0.00000 -3.06491 D49 0.07176 -0.00000 -0.00000 -0.00000 -0.00000 0.07176 D50 1.15600 0.00000 -0.00000 0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 -0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 -0.00000 -0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 0.00000 -0.00000 0.00000 0.00000 1.11830 D55 -0.98360 0.00000 -0.00000 0.00000 0.00000 -0.98360 D56 -3.07230 0.00000 -0.00000 0.00000 0.00000 -3.07230 D57 -1.07046 -0.00000 -0.00000 0.00000 0.00000 -1.07046 D58 3.11083 0.00000 -0.00000 0.00000 0.00000 3.11083 D59 1.02212 -0.00000 -0.00000 0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 -0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 -0.00000 0.00000 0.00000 1.05784 D62 -1.03086 -0.00000 -0.00000 0.00000 0.00000 -1.03086 D63 1.93023 0.00000 -0.00000 0.00000 0.00000 1.93023 D64 -1.21959 0.00000 -0.00000 0.00000 0.00000 -1.21959 D65 -2.17298 0.00000 -0.00000 0.00000 0.00000 -2.17298 D66 0.96038 -0.00000 -0.00000 0.00000 0.00000 0.96038 D67 -0.10468 0.00000 -0.00000 0.00000 0.00000 -0.10468 D68 3.02869 -0.00000 -0.00000 0.00000 0.00000 3.02869 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 -0.00000 -0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01503 0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 -0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92870 -0.00000 -0.00000 0.00000 -0.00000 -2.92870 D90 0.21460 -0.00000 -0.00000 0.00000 -0.00000 0.21460 D91 0.22798 -0.00000 -0.00000 0.00000 -0.00000 0.22798 D92 -2.91189 -0.00000 -0.00000 0.00000 -0.00000 -2.91190 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.585364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710319 2.595254 2 9 0 -3.549839 -0.978267 1.772316 3 9 0 -6.993177 -0.952010 -1.392057 4 8 0 -0.814880 0.230120 -1.271334 5 7 0 -2.110117 2.017347 0.699257 6 7 0 1.553253 -1.056711 0.251088 7 7 0 -1.842831 2.724448 -0.423158 8 7 0 -3.649945 3.570788 0.627772 9 7 0 8.624551 1.003982 -1.667034 10 6 0 -1.512284 -0.225091 -0.138759 11 6 0 -0.879971 -1.585513 0.283926 12 6 0 -1.358438 0.815104 0.998571 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816994 -2.562779 -0.894351 15 6 0 0.486862 -1.414893 0.895936 16 6 0 -3.943200 -0.794329 0.490841 17 6 0 -3.470591 -0.256765 -1.768121 18 6 0 2.655287 -0.987984 1.077173 19 6 0 -5.286949 -0.974765 0.214089 20 6 0 -4.810328 -0.427848 -2.099020 21 6 0 -3.193799 2.528145 1.301908 22 6 0 2.412470 -1.306125 2.384752 23 6 0 -5.696811 -0.783865 -1.096159 24 6 0 3.949636 -0.574728 0.501319 25 6 0 -2.793066 3.643555 -0.419525 26 6 0 5.148114 -0.723110 1.210044 27 6 0 3.983992 -0.018784 -0.783153 28 6 0 6.352230 -0.316807 0.657992 29 6 0 5.183031 0.388987 -1.346168 30 6 0 6.372927 0.242751 -0.624803 31 6 0 7.618204 0.663575 -1.201735 32 1 0 -1.533997 -2.002958 1.054630 33 1 0 -0.303034 1.077069 1.095228 34 1 0 -1.721745 0.427227 1.949172 35 1 0 -0.154812 -2.176419 -1.669810 36 1 0 -1.811690 -2.712799 -1.320765 37 1 0 -0.436240 -3.529550 -0.556759 38 1 0 -1.005262 1.178582 -1.369873 39 1 0 -2.756045 0.015009 -2.535246 40 1 0 -5.984593 -1.252112 0.993828 41 1 0 -5.164888 -0.289023 -3.112978 42 1 0 -3.601872 2.117689 2.214139 43 1 0 3.096823 -1.312768 3.220013 44 1 0 -2.862584 4.390574 -1.196855 45 1 0 5.149721 -1.170890 2.197679 46 1 0 3.056706 0.090676 -1.332911 47 1 0 7.276205 -0.436312 1.212122 48 1 0 5.202001 0.821228 -2.340175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603185 4.266616 6.291531 0.000000 5 N 5.071053 3.492557 6.085634 2.958893 0.000000 6 N 2.560267 5.325584 8.703583 3.095442 4.803225 7 N 5.961674 4.630776 6.401654 2.828030 1.353237 8 N 7.154705 4.691897 5.976003 4.775380 2.188460 9 N 9.349834 12.805242 15.742139 9.479362 11.038993 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661402 2.935490 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855184 14 C 3.922268 4.134034 6.402150 2.818228 5.018895 15 C 1.745966 4.153751 7.835825 3.016232 4.308510 16 C 5.231399 1.353050 3.587831 3.733784 3.362908 17 C 6.247530 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243950 9.959480 4.363636 5.646584 19 C 6.538400 2.333588 2.343382 4.863911 4.390943 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937417 3.555696 5.814138 4.190674 1.341071 22 C 1.716224 6.002642 10.141789 5.113003 5.860048 23 C 7.493170 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617113 11.111812 5.146911 6.593833 25 C 7.096614 5.170891 6.301268 4.036129 2.088695 26 C 4.708263 8.719842 12.419109 6.528643 7.775149 27 C 4.968186 8.013093 11.033581 4.830057 6.594053 28 C 6.082093 9.986502 13.516881 7.442372 8.778457 29 C 6.286815 9.373225 12.249915 6.000481 7.747602 30 C 6.761083 10.280970 13.441312 7.216836 8.767232 31 C 8.192487 11.673295 14.701660 8.444503 10.004335 32 H 2.777005 2.372486 6.073996 3.303616 4.076893 33 H 3.338428 3.901871 7.420361 2.565136 2.075203 34 H 3.336909 2.312708 6.391721 3.351554 2.059514 35 H 4.386454 4.980965 6.952665 2.527034 5.198400 36 H 4.789858 3.949293 5.472958 3.107547 5.152070 37 H 3.830229 4.650606 7.094706 3.845661 5.928533 38 H 5.213116 4.582600 6.355709 0.972386 2.491091 39 H 6.453395 4.491303 4.493917 2.326342 3.858574 40 H 6.945154 2.570809 2.607633 5.835572 5.078159 41 H 8.347629 5.191295 2.596876 4.752234 5.402231 42 H 5.814304 3.127756 5.824831 4.845489 2.128442 43 H 2.453391 6.810715 11.099975 6.152570 6.675036 44 H 8.044165 6.173552 6.755967 4.637673 3.129481 45 H 4.442692 8.712083 12.664284 7.040834 8.069410 46 H 4.894769 7.377772 10.104001 3.874586 5.876890 47 H 6.784172 10.854067 14.514232 8.489837 9.715272 48 H 7.107573 9.835928 12.359841 6.139600 8.008491 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973443 2.255307 0.000000 9 N 7.611104 10.680512 12.748251 0.000000 10 C 3.200170 2.981598 4.423332 10.324808 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541238 2.429310 3.603095 10.334467 1.548933 13 C 4.650009 3.362065 4.201284 11.772545 1.536012 14 C 3.032877 5.406398 6.925541 10.122332 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546135 16 C 5.507932 4.198659 4.377099 12.877838 2.574836 17 C 5.473219 3.653239 4.519141 12.161092 2.547703 18 C 1.378992 6.022143 7.793607 6.865182 4.407850 19 C 6.840793 5.094331 4.849017 14.176879 3.864532 20 C 6.812755 4.642361 4.977045 13.517867 3.841982 21 C 6.040689 2.199888 1.322737 12.280517 3.533176 22 C 2.313651 6.499036 7.976474 7.768109 4.789618 23 C 7.379224 5.254936 5.111223 14.443812 4.328870 24 C 2.457148 6.729925 8.657651 5.389704 5.510400 25 C 6.436825 1.322013 1.355127 11.784974 4.084808 26 C 3.735494 7.964065 9.807265 4.831774 6.813824 27 C 2.838211 6.450332 8.552937 4.833434 5.537766 28 C 4.872701 8.807789 10.731161 3.509084 7.905302 29 C 4.220967 7.461170 9.593840 3.510731 6.830971 30 C 5.068041 8.584763 10.634977 2.595290 7.914016 31 C 6.469445 9.714143 11.780075 1.159790 9.235013 32 H 3.327487 4.962621 5.977130 10.938247 2.141369 33 H 2.951506 2.718516 4.199877 9.345438 2.163476 34 H 3.976327 3.304518 3.917400 10.975220 2.197464 35 H 2.803762 5.331233 7.108109 9.337675 2.827459 36 H 4.066471 5.510927 6.830771 11.083749 2.770464 37 H 3.275001 6.411618 7.883262 10.192329 3.500292 38 H 3.764313 1.996871 4.087491 9.635979 1.934687 39 H 5.242356 3.554706 4.842242 11.456432 2.710672 40 H 7.576871 5.913973 5.370749 15.019895 4.726423 41 H 7.552463 5.229933 5.584479 13.925201 4.710794 42 H 6.364408 3.227649 2.151829 12.875918 3.923153 43 H 3.355993 7.346564 8.722827 7.733455 5.805881 44 H 7.160242 2.101066 2.149709 11.985172 4.924149 45 H 4.091068 8.422484 10.118411 5.633872 7.122906 46 H 2.466966 5.636477 7.806064 5.652138 4.733009 47 H 5.836151 9.788839 11.652427 3.490275 8.894213 48 H 4.853315 7.544989 9.732715 3.492902 7.143013 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849589 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739865 4.801619 2.438290 4.685709 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409218 22 C 3.915571 4.543221 6.178595 4.770863 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509495 7.016593 5.349860 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159484 6.689248 8.322416 6.587517 4.722764 27 C 5.220291 5.693107 7.001648 5.434496 4.122909 28 C 7.352161 7.800745 9.418728 7.671502 5.972014 29 C 6.581478 6.962054 8.269275 6.702042 5.507723 30 C 7.534777 7.920665 9.396832 7.722604 6.301284 31 C 8.915412 9.243615 10.698152 9.036394 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776156 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164522 5.067023 3.424223 5.655718 6.474242 41 H 5.619641 5.710779 3.422446 5.384836 7.020061 42 H 4.984794 2.864843 3.749560 6.270967 5.561883 43 H 4.950746 5.414055 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021539 45 H 6.339681 6.909281 8.604571 6.862922 4.847301 46 H 4.573970 5.045206 6.138861 4.715794 3.720026 47 H 8.288873 8.727468 10.410884 8.628960 6.866787 48 H 7.047602 7.361157 8.504321 7.054801 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154205 6.828285 4.223151 4.787209 22 C 6.651569 7.277219 1.367455 8.006412 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766030 1.475713 9.249704 9.138944 25 C 4.674013 4.182134 7.305875 5.286757 4.844211 26 C 9.119995 9.130664 2.510379 10.485504 10.497983 27 C 8.066282 7.523138 2.483067 9.373300 8.901623 28 C 10.307854 10.118173 3.780685 11.666210 11.498528 29 C 9.384185 8.687934 3.762728 10.673083 10.054910 30 C 10.427975 9.922274 4.269927 11.753246 11.299920 31 C 11.775244 11.141328 5.705403 13.085553 12.508586 32 H 2.753707 3.842852 4.310542 3.980998 4.812569 33 H 4.137417 4.473398 3.607829 5.461303 5.725704 34 H 2.924686 4.164681 4.682052 4.205564 5.163172 35 H 4.574983 3.832639 4.105478 5.597488 4.991547 36 H 3.392017 2.997362 5.355275 4.177794 3.849481 37 H 4.569209 4.624479 4.322827 5.536291 5.579585 38 H 3.998264 2.880394 4.907307 5.047641 4.194139 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638282 7.077424 4.050056 5.152035 43 H 7.568295 8.314298 2.211832 8.912770 9.570696 44 H 5.558711 4.721628 8.034114 6.054351 5.274921 45 H 9.259390 9.532732 2.740655 10.625309 10.872732 46 H 7.287523 6.551010 2.670796 8.552483 7.921238 47 H 11.248265 11.153819 4.655689 12.614231 12.531879 48 H 9.708727 8.758034 4.630040 10.943854 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829268 2.538728 9.780062 0.000000 25 C 2.089990 7.711090 5.337755 8.006615 0.000000 26 C 8.953582 3.033742 11.087591 1.400236 9.207910 27 C 7.896520 3.763317 9.716032 1.400044 7.711904 28 C 9.981736 4.413860 12.185015 2.421472 10.024068 29 C 9.042101 4.946632 10.945732 2.421408 8.664237 30 C 10.022848 5.209765 12.122487 2.794416 9.778703 31 C 11.253634 6.621350 13.393874 4.229915 10.857563 32 H 4.831872 4.222488 4.841602 5.693524 5.970050 33 H 3.241121 3.836203 6.112126 4.600691 3.883502 34 H 2.645704 4.503996 5.151886 5.938414 4.135604 35 H 6.340305 4.877276 5.742999 4.911792 6.511197 36 H 6.021307 5.792505 4.343432 6.409696 6.494503 37 H 6.910460 4.659534 5.958469 5.393182 7.551616 38 H 3.708023 5.652599 5.092814 5.579110 3.189906 39 H 4.607737 7.257088 3.370056 7.384759 4.200476 40 H 4.708906 8.511655 2.161045 9.969469 6.012568 41 H 5.595789 9.416788 2.143682 9.809144 5.324040 42 H 1.080353 6.922711 4.875024 8.198056 3.149385 43 H 7.616014 1.079835 9.810050 2.943347 8.514821 44 H 3.134032 8.550233 5.900661 8.599090 1.080329 45 H 9.170584 2.746967 11.342241 2.161771 9.649689 46 H 7.207798 4.023321 8.800281 2.145806 6.904858 47 H 10.881960 5.078144 13.181354 3.404476 10.986255 48 H 9.309555 5.884900 11.086389 3.404585 8.693418 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074218 7.523542 8.389466 33 H 5.741850 4.807058 6.813707 6.044069 6.944281 34 H 7.004610 6.341922 8.210348 7.650926 8.496063 35 H 6.206987 4.750921 7.156704 5.931157 7.039588 36 H 7.668293 6.413788 8.735322 7.651656 8.729696 37 H 6.494822 5.649353 7.607935 6.895963 7.784577 38 H 6.938043 5.164357 7.776960 6.238509 7.474528 39 H 8.777685 6.964128 9.657512 8.036336 9.329511 40 H 11.147366 10.200562 12.376784 11.527559 12.552405 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254221 8.431703 10.364965 9.635284 10.539050 43 H 2.931802 4.299628 4.260700 5.300777 5.285367 44 H 9.803786 8.154090 10.512502 8.987041 10.140332 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257907 3.317150 0.000000 34 H 9.859956 2.596392 1.778836 0.000000 35 H 8.288814 3.058564 4.272304 4.725598 0.000000 36 H 10.016834 2.494692 4.740902 4.534351 1.776170 37 H 9.103426 2.476313 4.895686 4.856779 1.774556 38 H 8.640467 4.034845 2.565181 3.477635 3.474084 39 H 10.479692 4.295673 4.508389 4.620574 3.509665 40 H 13.911379 4.513898 6.141293 4.680249 6.475774 41 H 12.960236 5.787046 6.573646 6.163896 5.544894 42 H 11.818322 4.753977 3.635544 2.542192 6.738445 43 H 6.625758 5.158463 4.667447 5.278373 5.935435 44 H 11.123734 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000105 7.059234 6.641282 46 H 4.599205 5.581954 4.261066 5.806801 3.945512 47 H 2.674588 8.949795 7.729738 9.069292 8.158033 48 H 2.675619 8.054464 6.494063 8.154263 6.175008 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131726 4.675447 2.403589 0.000000 40 H 4.990397 6.194777 6.024043 4.948079 0.000000 41 H 4.508953 6.276574 4.742865 2.495743 4.297129 42 H 6.247712 7.042046 4.524318 5.262447 4.303729 43 H 6.831709 5.626781 6.640857 8.315171 9.350492 44 H 7.181757 8.308143 3.714360 4.576922 6.810722 45 H 7.950986 6.659818 7.492080 9.290214 11.199501 46 H 5.617909 5.090100 4.205294 5.936280 9.431961 47 H 9.705036 8.495814 8.823677 10.718791 13.287661 48 H 7.919622 7.341636 6.292798 8.001159 11.855556 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459957 7.592913 0.000000 44 H 5.556146 4.165025 9.356889 0.000000 45 H 11.634944 9.349086 2.297757 10.327138 0.000000 46 H 8.420654 7.811979 4.764491 7.317489 4.293871 47 H 13.172280 11.218712 4.718795 11.484644 2.456188 48 H 10.454772 9.996538 6.316756 8.892972 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622896293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201455712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 1 cycles NFock= 1 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 0.000000331 -0.000002530 -0.000001706 2 9 0.000000211 -0.000001832 -0.000000399 3 9 -0.000000179 0.000001390 0.000000042 4 8 -0.000000094 0.000001297 0.000000503 5 7 0.000000055 -0.000000802 0.000002463 6 7 -0.000000065 -0.000000255 -0.000001184 7 7 -0.000000117 0.000000254 0.000003055 8 7 0.000000024 -0.000000674 0.000004209 9 7 -0.000000241 0.000001481 -0.000000183 10 6 -0.000000049 0.000000139 0.000000089 11 6 -0.000000010 -0.000000289 -0.000001359 12 6 0.000000153 -0.000001027 0.000001118 13 6 -0.000000110 0.000000506 0.000000074 14 6 -0.000000105 0.000000915 -0.000002431 15 6 0.000000187 -0.000001022 -0.000001488 16 6 0.000000081 -0.000000455 -0.000000235 17 6 -0.000000234 0.000001802 0.000000364 18 6 0.000000108 -0.000001116 -0.000001304 19 6 0.000000042 -0.000000256 -0.000000181 20 6 -0.000000259 0.000002164 0.000000321 21 6 0.000000358 -0.000001292 0.000003137 22 6 0.000000342 -0.000002590 -0.000001539 23 6 -0.000000168 0.000001145 0.000000114 24 6 0.000000090 -0.000000563 -0.000001023 25 6 0.000000017 0.000000609 0.000004321 26 6 0.000000211 -0.000001314 -0.000001339 27 6 -0.000000114 0.000000834 -0.000000482 28 6 0.000000121 -0.000000945 -0.000001148 29 6 -0.000000223 0.000001442 -0.000000193 30 6 -0.000000097 0.000000554 -0.000000550 31 6 -0.000000106 0.000001240 -0.000000246 32 1 0.000000147 -0.000001099 -0.000001761 33 1 0.000000140 -0.000001119 0.000001269 34 1 0.000000279 -0.000002011 0.000000740 35 1 -0.000000247 0.000001682 -0.000002096 36 1 -0.000000184 0.000001324 -0.000002434 37 1 -0.000000090 0.000000556 -0.000003444 38 1 -0.000000173 0.000001384 0.000001430 39 1 -0.000000353 0.000002600 0.000000509 40 1 0.000000126 -0.000001021 -0.000000359 41 1 -0.000000431 0.000003192 0.000000499 42 1 0.000000336 -0.000002256 0.000002733 43 1 0.000000441 -0.000003343 -0.000001668 44 1 -0.000000126 0.000001219 0.000004967 45 1 0.000000321 -0.000002337 -0.000001843 46 1 -0.000000196 0.000001413 -0.000000189 47 1 0.000000184 -0.000001404 -0.000001403 48 1 -0.000000334 0.000002409 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000762 RMS 0.000000166 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 29 45 55 57 95 98 DE= 6.05D-11 DEPred=-1.59D-12 R=-3.81D+01 Trust test=-3.81D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00305 0.00383 0.00434 0.00534 Eigenvalues --- 0.00680 0.00923 0.01124 0.01531 0.01680 Eigenvalues --- 0.01771 0.01881 0.02019 0.02081 0.02098 Eigenvalues --- 0.02138 0.02151 0.02164 0.02184 0.02201 Eigenvalues --- 0.02211 0.02216 0.02225 0.02255 0.02260 Eigenvalues --- 0.02278 0.02283 0.02328 0.02456 0.02506 Eigenvalues --- 0.02538 0.02791 0.03450 0.03946 0.04275 Eigenvalues --- 0.05021 0.05177 0.05542 0.05604 0.05610 Eigenvalues --- 0.05690 0.05868 0.06495 0.06704 0.06865 Eigenvalues --- 0.07961 0.08297 0.08502 0.09352 0.12208 Eigenvalues --- 0.12705 0.14551 0.14928 0.15425 0.15836 Eigenvalues --- 0.15984 0.15989 0.16003 0.16005 0.16020 Eigenvalues --- 0.16037 0.16065 0.16136 0.16300 0.16955 Eigenvalues --- 0.17783 0.19225 0.21069 0.21745 0.21960 Eigenvalues --- 0.22354 0.22611 0.22901 0.23231 0.23852 Eigenvalues --- 0.24132 0.24189 0.24739 0.24880 0.25004 Eigenvalues --- 0.25174 0.25778 0.25911 0.26523 0.27398 Eigenvalues --- 0.28186 0.29082 0.29915 0.31420 0.32146 Eigenvalues --- 0.32568 0.33278 0.33798 0.34321 0.34532 Eigenvalues --- 0.34567 0.34668 0.34746 0.34906 0.35197 Eigenvalues --- 0.35428 0.35509 0.35544 0.35567 0.35661 Eigenvalues --- 0.35708 0.35845 0.35995 0.36053 0.36528 Eigenvalues --- 0.36777 0.40277 0.41501 0.42210 0.42685 Eigenvalues --- 0.42922 0.43535 0.44401 0.45786 0.46157 Eigenvalues --- 0.46571 0.46912 0.47277 0.47528 0.47878 Eigenvalues --- 0.47986 0.49747 0.49906 0.50759 0.51310 Eigenvalues --- 0.52521 0.53609 0.54720 0.55863 0.61309 Eigenvalues --- 0.63458 0.66529 1.28498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.15018379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79256586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 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0.00000 2.11144 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.560542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710335 2.595262 2 9 0 -3.549846 -0.978259 1.772320 3 9 0 -6.993174 -0.952029 -1.392064 4 8 0 -0.814880 0.230105 -1.271335 5 7 0 -2.110111 2.017352 0.699239 6 7 0 1.553248 -1.056702 0.251099 7 7 0 -1.842812 2.724446 -0.423178 8 7 0 -3.649920 3.570811 0.627741 9 7 0 8.624537 1.003998 -1.667042 10 6 0 -1.512285 -0.225096 -0.138757 11 6 0 -0.879974 -1.585514 0.283943 12 6 0 -1.358440 0.815107 0.998566 13 6 0 -2.998292 -0.432523 -0.467527 14 6 0 -0.817001 -2.562794 -0.894323 15 6 0 0.486860 -1.414891 0.895948 16 6 0 -3.943203 -0.794331 0.490843 17 6 0 -3.470588 -0.256780 -1.768121 18 6 0 2.655285 -0.987983 1.077180 19 6 0 -5.286951 -0.974770 0.214088 20 6 0 -4.810324 -0.427867 -2.099023 21 6 0 -3.193790 2.528166 1.301884 22 6 0 2.412476 -1.306137 2.384756 23 6 0 -5.696810 -0.783879 -1.096162 24 6 0 3.949631 -0.574720 0.501323 25 6 0 -2.793036 3.643564 -0.419554 26 6 0 5.148120 -0.723171 1.210015 27 6 0 3.983973 -0.018704 -0.783118 28 6 0 6.352234 -0.316864 0.657961 29 6 0 5.183009 0.389072 -1.346134 30 6 0 6.372916 0.242767 -0.624803 31 6 0 7.618191 0.663593 -1.201739 32 1 0 -1.534000 -2.002949 1.054652 33 1 0 -0.303036 1.077068 1.095228 34 1 0 -1.721756 0.427239 1.949167 35 1 0 -0.154823 -2.176441 -1.669789 36 1 0 -1.811698 -2.712820 -1.320732 37 1 0 -0.436244 -3.529561 -0.556722 38 1 0 -1.005251 1.178568 -1.369877 39 1 0 -2.756040 0.014990 -2.535246 40 1 0 -5.984596 -1.252114 0.993827 41 1 0 -5.164881 -0.289049 -3.112983 42 1 0 -3.601871 2.117719 2.214115 43 1 0 3.096833 -1.312784 3.220013 44 1 0 -2.862544 4.390579 -1.196887 45 1 0 5.149737 -1.171010 2.197623 46 1 0 3.056678 0.090806 -1.332850 47 1 0 7.276218 -0.436424 1.212063 48 1 0 5.201968 0.821369 -2.340117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446295 0.000000 3 F 8.749423 4.676593 0.000000 4 O 4.603195 4.266617 6.291529 0.000000 5 N 5.071078 3.492568 6.085645 2.958892 0.000000 6 N 2.560267 5.325583 8.703578 3.095434 4.803212 7 N 5.961692 4.630789 6.401675 2.828030 1.353237 8 N 7.154733 4.691921 5.976039 4.775381 2.188460 9 N 9.349833 12.805239 15.742126 9.479350 11.038969 10 C 3.851541 2.893290 5.669159 1.405815 2.467429 11 C 2.835541 3.116447 6.370362 2.391568 3.829668 12 C 3.661426 2.935493 6.370880 2.406270 1.449137 13 C 5.012204 2.370434 4.133248 2.419188 2.855188 14 C 3.922256 4.134027 6.402142 2.818231 5.018896 15 C 1.745966 4.153754 7.835825 3.016232 4.308509 16 C 5.231412 1.353050 3.587831 3.733784 3.362918 17 C 6.247539 3.614076 3.610181 2.745294 3.620834 18 C 2.535068 6.243955 9.959479 4.363635 5.646581 19 C 6.538412 2.333588 2.343382 4.863910 4.390954 20 C 7.394981 4.108410 2.353587 4.132985 4.593530 21 C 5.937448 3.555715 5.814158 4.190674 1.341070 22 C 1.716225 6.002655 10.141795 5.113010 5.860063 23 C 7.493180 3.588234 1.340296 4.989197 4.892317 24 C 3.982659 7.617115 11.111807 5.146905 6.593822 25 C 7.096635 5.170911 6.301302 4.036129 2.088695 26 C 4.708264 8.719855 12.419107 6.528645 7.775171 27 C 4.968183 8.013079 11.033570 4.830036 6.593995 28 C 6.082094 9.986512 13.516877 7.442371 8.778471 29 C 6.286813 9.373212 12.249902 6.000461 7.747545 30 C 6.761082 10.280969 13.441302 7.216826 8.767211 31 C 8.192486 11.673293 14.701648 8.444493 10.004312 32 H 2.777002 2.372482 6.073997 3.303616 4.076891 33 H 3.338446 3.901872 7.420364 2.565142 2.075202 34 H 3.336941 2.312707 6.391717 3.351555 2.059515 35 H 4.386447 4.980958 6.952652 2.527035 5.198399 36 H 4.789847 3.949282 5.472948 3.107554 5.152074 37 H 3.830207 4.650601 7.094702 3.845663 5.928534 38 H 5.213124 4.582606 6.355719 0.972386 2.491087 39 H 6.453401 4.491303 4.493918 2.326338 3.858572 40 H 6.945166 2.570808 2.607634 5.835572 5.078172 41 H 8.347636 5.191295 2.596875 4.752231 5.402235 42 H 5.814341 3.127774 5.824844 4.845489 2.128443 43 H 2.453393 6.810732 11.099984 6.152578 6.675057 44 H 8.044184 6.173573 6.756009 4.637673 3.129481 45 H 4.442694 8.712106 12.664284 7.040842 8.069461 46 H 4.894764 7.377747 10.103986 3.874551 5.876791 47 H 6.784174 10.854084 14.514230 8.489840 9.715306 48 H 7.107570 9.835907 12.359824 6.139573 8.008406 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611102 10.680474 12.748210 0.000000 10 C 3.200163 2.981600 4.423338 10.324799 0.000000 11 C 2.490239 4.472452 5.863317 10.042293 1.558598 12 C 3.541229 2.429310 3.603095 10.334456 1.548933 13 C 4.650004 3.362076 4.201300 11.772535 1.536012 14 C 3.032884 5.406401 6.925549 10.122339 2.553259 15 C 1.296654 4.929663 6.483990 8.868017 2.546136 16 C 5.507929 4.198674 4.377125 12.877831 2.574837 17 C 5.473212 3.653250 4.519156 12.161078 2.547702 18 C 1.378992 6.022132 7.793601 6.865181 4.407849 19 C 6.840790 5.094350 4.849050 14.176871 3.864533 20 C 6.812749 4.642377 4.977068 13.517852 3.841982 21 C 6.040678 2.199887 1.322737 12.280490 3.533179 22 C 2.313651 6.499043 7.976489 7.768108 4.789625 23 C 7.379219 5.254955 5.111255 14.443800 4.328870 24 C 2.457147 6.729903 8.657632 5.389703 5.510396 25 C 6.436805 1.322012 1.355127 11.784927 4.084813 26 C 3.735488 7.964076 9.807285 4.831774 6.813828 27 C 2.838216 6.450259 8.552863 4.833433 5.537747 28 C 4.872696 8.807792 10.731170 3.509085 7.905304 29 C 4.220969 7.461097 9.593763 3.510731 6.830953 30 C 5.068040 8.584729 10.634942 2.595290 7.914008 31 C 6.469443 9.714106 11.780037 1.159790 9.235004 32 H 3.327488 4.962621 5.977138 10.938245 2.141368 33 H 2.951494 2.718515 4.199874 9.345428 2.163477 34 H 3.976326 3.304518 3.917401 10.975217 2.197463 35 H 2.803771 5.331233 7.108112 9.337685 2.827457 36 H 4.066478 5.510937 6.830785 11.083757 2.770466 37 H 3.275009 6.411620 7.883270 10.192336 3.500292 38 H 3.764295 1.996869 4.087491 9.635953 1.934687 39 H 5.242347 3.554711 4.842249 11.456415 2.710670 40 H 7.576867 5.913993 5.370786 15.019888 4.726424 41 H 7.552457 5.229947 5.584500 13.925185 4.710794 42 H 6.364403 3.227649 2.151829 12.875900 3.923156 43 H 3.355992 7.346575 8.722847 7.733453 5.805891 44 H 7.160220 2.101066 2.149709 11.985115 4.924154 45 H 4.091058 8.422524 10.118467 5.633874 7.122918 46 H 2.466977 5.636360 7.805947 5.652137 4.732977 47 H 5.836144 9.788861 11.652461 3.490276 8.894220 48 H 4.853320 7.544885 9.732602 3.492901 7.142987 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078674 0.000000 15 C 1.507282 2.896301 3.869160 2.494555 0.000000 16 C 3.170512 3.086919 1.393641 3.849582 4.491621 17 C 3.561991 3.642069 1.394810 3.622533 4.909163 18 C 3.672101 4.400830 5.887069 4.292275 2.217467 19 C 4.449644 4.387740 2.448794 4.871432 5.830569 20 C 4.739865 4.801619 2.438290 4.685706 6.164757 21 C 4.828282 2.528849 3.454666 6.032439 5.409221 22 C 3.915571 4.543237 6.178602 4.770856 2.436467 23 C 5.074368 5.076031 2.792961 5.197865 6.527209 24 C 4.939033 5.509491 7.016589 5.349864 3.585024 25 C 5.612305 3.474089 4.081534 6.530620 6.170594 26 C 6.159478 6.689270 8.322419 6.587498 4.722760 27 C 5.220296 5.693067 7.001633 5.434529 4.122911 28 C 7.352156 7.800760 9.418728 7.671488 5.972010 29 C 6.581482 6.962017 8.269259 6.702072 5.507724 30 C 7.534776 7.920655 9.396823 7.722611 6.301283 31 C 8.915411 9.243604 10.698143 9.036402 7.718567 32 H 1.093615 2.824076 2.631999 2.150818 2.110657 33 H 2.842602 1.091717 3.462004 4.179841 2.621738 34 H 2.744584 1.089074 2.865161 4.224253 3.062793 35 H 2.166127 4.185472 3.545701 1.090457 2.752221 36 H 2.171154 4.246276 2.708452 1.092591 3.446978 37 H 2.164008 4.705901 4.020408 1.092515 2.726573 38 H 3.223502 2.422059 2.716995 3.776160 3.753185 39 H 3.745539 3.883465 2.129417 3.619043 4.932956 40 H 5.164519 5.067025 3.424222 5.655708 6.474243 41 H 5.619640 5.710779 3.422446 5.384833 7.020060 42 H 4.984799 2.864845 3.749566 6.270971 5.561890 43 H 4.950746 5.414075 7.177978 5.814498 3.496236 44 H 6.468163 4.457167 4.879827 7.254322 7.021535 45 H 6.339669 6.909325 8.604578 6.862883 4.847294 46 H 4.573981 5.045134 6.138837 4.715855 3.720031 47 H 8.288865 8.727498 10.410888 8.628934 6.866782 48 H 7.047609 7.361101 8.504299 7.054848 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793874 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132485 2.424202 0.000000 21 C 3.501199 4.154211 6.828285 4.223172 4.787221 22 C 6.651579 7.277223 1.367455 8.006421 8.546605 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895895 7.766023 1.475713 9.249702 9.138937 25 C 4.674036 4.182151 7.305863 5.286787 4.844235 26 C 9.120001 9.130660 2.510378 10.485508 10.497978 27 C 8.066268 7.523123 2.483067 9.373287 8.901610 28 C 10.307857 10.118168 3.780685 11.666211 11.498521 29 C 9.384171 8.687919 3.762728 10.673070 10.054896 30 C 10.427969 9.922263 4.269926 11.753239 11.299909 31 C 11.775237 11.141315 5.705402 13.085545 12.508573 32 H 2.753706 3.842855 4.310542 3.980998 4.812572 33 H 4.137418 4.473400 3.607828 5.461305 5.725706 34 H 2.924682 4.164676 4.682062 4.205561 5.163167 35 H 4.574973 3.832632 4.105482 5.597477 4.991537 36 H 3.392007 2.997367 5.355276 4.177783 3.849480 37 H 4.569205 4.624481 4.322824 5.536286 5.579585 38 H 3.998271 2.880401 4.907297 5.047650 4.194147 39 H 3.349861 1.083013 6.583162 3.865743 2.146275 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899493 3.399194 1.083096 42 H 3.400912 4.638284 7.077429 4.050072 5.152040 43 H 7.568307 8.314304 2.211831 8.912782 9.570703 44 H 5.558736 4.721649 8.034099 6.054385 5.274952 45 H 9.259403 9.532731 2.740654 10.625318 10.872729 46 H 7.287500 6.550990 2.670796 8.552462 7.921222 47 H 11.248273 11.153816 4.655688 12.614237 12.531873 48 H 9.708706 8.758014 4.630040 10.943834 10.092805 21 22 23 24 25 21 C 0.000000 22 C 6.877841 0.000000 23 C 4.794307 8.840252 0.000000 24 C 7.829257 2.538727 9.780057 0.000000 25 C 2.089991 7.711099 5.337785 8.006591 0.000000 26 C 8.953608 3.033746 11.087589 1.400235 9.207922 27 C 7.896458 3.763312 9.716019 1.400044 7.711824 28 C 9.981753 4.413862 12.185011 2.421472 10.024070 29 C 9.042039 4.946628 10.945718 2.421407 8.664154 30 C 10.022825 5.209764 12.122478 2.794415 9.778662 31 C 11.253608 6.621349 13.393863 4.229914 10.857518 32 H 4.831876 4.222486 4.841603 5.693524 5.970055 33 H 3.241119 3.836215 6.112128 4.600685 3.883499 34 H 2.645705 4.504020 5.151882 5.938418 4.135604 35 H 6.340307 4.877273 5.742986 4.911800 6.511199 36 H 6.021314 5.792499 4.343424 6.409701 6.494518 37 H 6.910465 4.659519 5.958465 5.393185 7.551622 38 H 3.708021 5.652600 5.092823 5.579092 3.189905 39 H 4.607737 7.257090 3.370056 7.384750 4.200485 40 H 4.708930 8.511663 2.161046 9.969468 6.012600 41 H 5.595798 9.416791 2.143682 9.809136 5.324064 42 H 1.080353 6.922736 4.875035 8.198052 3.149385 43 H 7.616039 1.079835 9.810059 2.943345 8.514834 44 H 3.134033 8.550238 5.900697 8.599060 1.080329 45 H 9.170643 2.746976 11.342242 2.161770 9.649735 46 H 7.207696 4.023313 8.800263 2.145806 6.904734 47 H 10.881999 5.078149 13.181353 3.404476 10.986280 48 H 9.309461 5.884894 11.086370 3.404585 8.693299 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805343 6.145132 8.074214 7.523546 8.389465 33 H 5.741876 4.807009 6.813726 6.044028 6.944271 34 H 7.004641 6.341891 8.210372 7.650898 8.496062 35 H 6.206970 4.750962 7.156692 5.931194 7.039598 36 H 7.668276 6.413820 8.735309 7.651687 8.729704 37 H 6.494791 5.649397 7.607911 6.896003 7.784585 38 H 6.938043 5.164310 7.776955 6.238464 7.474504 39 H 8.777677 6.964112 9.657502 8.036319 9.329497 40 H 11.147371 10.200549 12.376788 11.527546 12.552400 41 H 11.190835 9.444728 12.118776 10.519526 11.815018 42 H 9.254254 8.431650 10.364989 9.635232 10.539036 43 H 2.931811 4.299619 4.260705 5.300768 5.285364 44 H 9.803793 8.154003 10.512497 8.986949 10.140283 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257897 3.317140 0.000000 34 H 9.859954 2.596386 1.778836 0.000000 35 H 8.288825 3.058563 4.272307 4.725598 0.000000 36 H 10.016843 2.494691 4.740904 4.534346 1.776170 37 H 9.103435 2.476315 4.895683 4.856777 1.774556 38 H 8.640442 4.034844 2.565181 3.477633 3.474085 39 H 10.479676 4.295676 4.508390 4.620569 3.509660 40 H 13.911372 4.513896 6.141295 4.680246 6.475762 41 H 12.960221 5.787049 6.573649 6.163890 5.544885 42 H 11.818305 4.753982 3.635543 2.542194 6.738446 43 H 6.625755 5.158462 4.667463 5.278402 5.935431 44 H 11.123680 6.907362 4.773283 5.187207 7.119069 45 H 4.584179 6.831606 6.000155 7.059288 6.641244 46 H 4.599205 5.581962 4.260980 5.806742 3.945589 47 H 2.674588 8.949788 7.729773 9.069331 8.158008 48 H 2.675618 8.054470 6.494001 8.154217 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974377 4.811598 0.000000 39 H 3.131736 4.675452 2.403594 0.000000 40 H 4.990382 6.194770 6.024051 4.948079 0.000000 41 H 4.508954 6.276575 4.742873 2.495744 4.297129 42 H 6.247716 7.042052 4.524316 5.262445 4.303749 43 H 6.831702 5.626763 6.640860 8.315174 9.350505 44 H 7.181775 8.308150 3.714360 4.576934 6.810758 45 H 7.950948 6.659757 7.492093 9.290208 11.199512 46 H 5.617967 5.090181 4.205219 5.936261 9.431940 47 H 9.705011 8.495774 8.823681 10.718782 13.287669 48 H 7.919669 7.341698 6.292736 8.001139 11.855536 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459962 7.592945 0.000000 44 H 5.556177 4.165025 9.356897 0.000000 45 H 11.634937 9.349152 2.297781 10.327179 0.000000 46 H 8.420641 7.811889 4.764478 7.317357 4.293870 47 H 13.172270 11.218759 4.718805 11.484663 2.456189 48 H 10.454756 9.996456 6.316744 8.892839 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833294 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616349822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194909735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000002491 -0.000001701 2 9 0.000000280 -0.000001791 -0.000000591 3 9 0.000000000 0.000001490 0.000000197 4 8 0.000000146 0.000001292 0.000000646 5 7 0.000000234 -0.000000838 0.000002557 6 7 0.000000024 -0.000000190 -0.000001264 7 7 0.000000027 0.000000250 0.000002924 8 7 -0.000000067 -0.000000976 0.000004178 9 7 -0.000000163 0.000001696 -0.000000052 10 6 -0.000000235 0.000000238 0.000000072 11 6 0.000000014 -0.000000478 -0.000001456 12 6 0.000000054 -0.000000964 0.000001123 13 6 -0.000000045 0.000000568 -0.000000019 14 6 -0.000000124 0.000000972 -0.000002477 15 6 0.000000158 -0.000001171 -0.000001372 16 6 -0.000000138 -0.000000540 0.000000060 17 6 -0.000000209 0.000001751 0.000000353 18 6 -0.000000020 -0.000001121 -0.000001472 19 6 0.000000363 -0.000000191 0.000000039 20 6 -0.000000299 0.000002169 0.000000362 21 6 0.000000154 -0.000001119 0.000003144 22 6 0.000000358 -0.000002647 -0.000001465 23 6 -0.000000499 0.000001099 -0.000000222 24 6 0.000000115 -0.000000551 -0.000001034 25 6 0.000000017 0.000000692 0.000004416 26 6 0.000000192 -0.000001321 -0.000001193 27 6 -0.000000100 0.000000680 -0.000000605 28 6 0.000000156 -0.000000822 -0.000000860 29 6 -0.000000335 0.000001318 -0.000000339 30 6 -0.000000155 0.000000631 -0.000000611 31 6 -0.000000075 0.000001101 -0.000000346 32 1 0.000000132 -0.000001122 -0.000001774 33 1 0.000000167 -0.000001152 0.000001212 34 1 0.000000335 -0.000001964 0.000000739 35 1 -0.000000244 0.000001662 -0.000002106 36 1 -0.000000157 0.000001370 -0.000002393 37 1 -0.000000112 0.000000586 -0.000003419 38 1 -0.000000288 0.000001397 0.000001400 39 1 -0.000000434 0.000002569 0.000000467 40 1 0.000000057 -0.000000996 -0.000000382 41 1 -0.000000432 0.000003204 0.000000502 42 1 0.000000398 -0.000002257 0.000002731 43 1 0.000000435 -0.000003335 -0.000001666 44 1 -0.000000089 0.000001186 0.000004939 45 1 0.000000307 -0.000002244 -0.000001891 46 1 -0.000000150 0.000001309 -0.000000205 47 1 0.000000196 -0.000001273 -0.000001342 48 1 -0.000000300 0.000002323 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004939 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000080 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 19 29 55 57 65 95 99 DE= 4.55D-13 DEPred=-7.56D-11 R=-6.01D-03 Trust test=-6.01D-03 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00234 0.00295 0.00354 0.00432 Eigenvalues --- 0.00609 0.00968 0.01144 0.01508 0.01681 Eigenvalues --- 0.01740 0.01868 0.01995 0.02051 0.02097 Eigenvalues --- 0.02119 0.02150 0.02161 0.02182 0.02203 Eigenvalues --- 0.02208 0.02215 0.02226 0.02244 0.02259 Eigenvalues --- 0.02275 0.02283 0.02327 0.02418 0.02460 Eigenvalues --- 0.02529 0.02786 0.02985 0.03927 0.04204 Eigenvalues --- 0.04958 0.05208 0.05532 0.05592 0.05609 Eigenvalues --- 0.05692 0.05892 0.06487 0.06726 0.06878 Eigenvalues --- 0.07967 0.08317 0.08437 0.09360 0.12194 Eigenvalues --- 0.12893 0.14301 0.15056 0.15428 0.15832 Eigenvalues --- 0.15977 0.15994 0.16003 0.16004 0.16021 Eigenvalues --- 0.16036 0.16076 0.16134 0.16370 0.16805 Eigenvalues --- 0.17484 0.19215 0.20587 0.21445 0.21873 Eigenvalues --- 0.22242 0.22648 0.22804 0.23263 0.23870 Eigenvalues --- 0.24128 0.24173 0.24700 0.24888 0.24974 Eigenvalues --- 0.25200 0.25757 0.25818 0.26630 0.27531 Eigenvalues --- 0.28083 0.29160 0.29682 0.31389 0.32143 Eigenvalues --- 0.32601 0.33054 0.33907 0.34256 0.34534 Eigenvalues --- 0.34557 0.34672 0.34741 0.34897 0.35221 Eigenvalues --- 0.35436 0.35504 0.35542 0.35581 0.35658 Eigenvalues --- 0.35706 0.35848 0.36011 0.36050 0.36349 Eigenvalues --- 0.36891 0.40079 0.41864 0.42193 0.42679 Eigenvalues --- 0.43038 0.43565 0.44327 0.45815 0.46152 Eigenvalues --- 0.46589 0.47058 0.47241 0.47593 0.47882 Eigenvalues --- 0.48095 0.49583 0.50166 0.51017 0.51332 Eigenvalues --- 0.52535 0.53615 0.54765 0.55902 0.61240 Eigenvalues --- 0.63348 0.66266 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.04663511D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75378 0.24622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -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 0.000025 0.000004 NO Predicted change in Energy=-2.014376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710294 2.595266 2 9 0 -3.549845 -0.978272 1.772315 3 9 0 -6.993169 -0.952039 -1.392074 4 8 0 -0.814878 0.230127 -1.271324 5 7 0 -2.110132 2.017353 0.699255 6 7 0 1.553254 -1.056702 0.251095 7 7 0 -1.842843 2.724450 -0.423163 8 7 0 -3.649957 3.570796 0.627762 9 7 0 8.624558 1.003951 -1.667049 10 6 0 -1.512286 -0.225085 -0.138752 11 6 0 -0.879969 -1.585504 0.283938 12 6 0 -1.358451 0.815113 0.998577 13 6 0 -2.998291 -0.432518 -0.467528 14 6 0 -0.816990 -2.562773 -0.894336 15 6 0 0.486864 -1.414878 0.895946 16 6 0 -3.943202 -0.794337 0.490838 17 6 0 -3.470586 -0.256770 -1.768122 18 6 0 2.655290 -0.987974 1.077178 19 6 0 -5.286948 -0.974782 0.214080 20 6 0 -4.810321 -0.427862 -2.099027 21 6 0 -3.193813 2.528155 1.301903 22 6 0 2.412475 -1.306107 2.384758 23 6 0 -5.696806 -0.783885 -1.096170 24 6 0 3.949639 -0.574724 0.501319 25 6 0 -2.793075 3.643559 -0.419534 26 6 0 5.148124 -0.723156 1.210023 27 6 0 3.983989 -0.018739 -0.783135 28 6 0 6.352241 -0.316860 0.657968 29 6 0 5.183029 0.389026 -1.346153 30 6 0 6.372931 0.242740 -0.624809 31 6 0 7.618210 0.663554 -1.201746 32 1 0 -1.533994 -2.002948 1.054643 33 1 0 -0.303048 1.077082 1.095240 34 1 0 -1.721763 0.427237 1.949176 35 1 0 -0.154810 -2.176413 -1.669797 36 1 0 -1.811685 -2.712798 -1.320748 37 1 0 -0.436232 -3.529542 -0.556741 38 1 0 -1.005262 1.178588 -1.369866 39 1 0 -2.756039 0.015008 -2.535245 40 1 0 -5.984594 -1.252135 0.993815 41 1 0 -5.164877 -0.289039 -3.112987 42 1 0 -3.601888 2.117702 2.214134 43 1 0 3.096830 -1.312745 3.220018 44 1 0 -2.862592 4.390574 -1.196867 45 1 0 5.149735 -1.170970 2.197643 46 1 0 3.056698 0.090758 -1.332876 47 1 0 7.276221 -0.436405 1.212080 48 1 0 5.201994 0.821299 -2.340146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603180 4.266616 6.291532 0.000000 5 N 5.071055 3.492563 6.085639 2.958891 0.000000 6 N 2.560267 5.325588 8.703580 3.095439 4.803234 7 N 5.961672 4.630780 6.401658 2.828027 1.353237 8 N 7.154708 4.691912 5.976022 4.775381 2.188461 9 N 9.349833 12.805254 15.742138 9.479365 11.039019 10 C 3.851528 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116446 6.370362 2.391567 3.829669 12 C 3.661403 2.935491 6.370879 2.406269 1.449137 13 C 5.012195 2.370433 4.133248 2.419189 2.855184 14 C 3.922269 4.134025 6.402140 2.818229 5.018894 15 C 1.745966 4.153754 7.835825 3.016229 4.308513 16 C 5.231404 1.353050 3.587831 3.733785 3.362913 17 C 6.247532 3.614075 3.610181 2.745298 3.620831 18 C 2.535068 6.243958 9.959480 4.363633 5.646596 19 C 6.538406 2.333588 2.343382 4.863912 4.390948 20 C 7.394976 4.108410 2.353587 4.132989 4.593525 21 C 5.937422 3.555710 5.814153 4.190676 1.341070 22 C 1.716224 6.002652 10.141793 5.113000 5.860058 23 C 7.493175 3.588235 1.340296 4.989200 4.892312 24 C 3.982659 7.617122 11.111812 5.146910 6.593851 25 C 7.096613 5.170901 6.301281 4.036128 2.088695 26 C 4.708263 8.719858 12.419110 6.528647 7.775188 27 C 4.968184 8.013095 11.033579 4.830051 6.594047 28 C 6.082093 9.986518 13.516882 7.442376 8.778497 29 C 6.286813 9.373229 12.249912 6.000478 7.747601 30 C 6.761082 10.280981 13.441311 7.216838 8.767255 31 C 8.192486 11.673307 14.701659 8.444506 10.004359 32 H 2.777006 2.372482 6.073997 3.303616 4.076893 33 H 3.338424 3.901871 7.420363 2.565137 2.075202 34 H 3.336916 2.312708 6.391720 3.351554 2.059515 35 H 4.386456 4.980957 6.952653 2.527035 5.198399 36 H 4.789859 3.949281 5.472945 3.107551 5.152068 37 H 3.830231 4.650598 7.094697 3.845661 5.928533 38 H 5.213110 4.582603 6.355714 0.972386 2.491089 39 H 6.453395 4.491303 4.493917 2.326344 3.858570 40 H 6.945161 2.570810 2.607633 5.835573 5.078166 41 H 8.347631 5.191295 2.596876 4.752235 5.402231 42 H 5.814312 3.127773 5.824847 4.845491 2.128442 43 H 2.453392 6.810727 11.099981 6.152566 6.675046 44 H 8.044162 6.173562 6.755982 4.637672 3.129481 45 H 4.442693 8.712102 12.664285 7.040839 8.069463 46 H 4.894766 7.377767 10.103997 3.874573 5.876858 47 H 6.784173 10.854086 14.514234 8.489844 9.715325 48 H 7.107571 9.835928 12.359838 6.139595 8.008476 6 7 8 9 10 6 N 0.000000 7 N 5.126910 0.000000 8 N 6.973451 2.255306 0.000000 9 N 7.611104 10.680536 12.748278 0.000000 10 C 3.200172 2.981596 4.423335 10.324816 0.000000 11 C 2.490238 4.472451 5.863316 10.042294 1.558599 12 C 3.541249 2.429310 3.603095 10.334490 1.548933 13 C 4.650009 3.362064 4.201292 11.772549 1.536012 14 C 3.032873 5.406395 6.925543 10.122324 2.553258 15 C 1.296654 4.929667 6.483993 8.868018 2.546136 16 C 5.507934 4.198662 4.377113 12.877846 2.574836 17 C 5.473217 3.653236 4.519147 12.161092 2.547703 18 C 1.378992 6.022151 7.793619 6.865181 4.407853 19 C 6.840793 5.094336 4.849035 14.176884 3.864532 20 C 6.812752 4.642361 4.977056 13.517864 3.841982 21 C 6.040699 2.199887 1.322737 12.280545 3.533179 22 C 2.313651 6.499042 7.976485 7.768107 4.789620 23 C 7.379223 5.254939 5.111240 14.443813 4.328870 24 C 2.457148 6.729938 8.657667 5.389704 5.510405 25 C 6.436830 1.322013 1.355127 11.784998 4.084810 26 C 3.735490 7.964101 9.807308 4.831774 6.813834 27 C 2.838216 6.450321 8.552925 4.833434 5.537766 28 C 4.872698 8.807826 10.731205 3.509085 7.905313 29 C 4.220970 7.461165 9.593833 3.510731 6.830972 30 C 5.068041 8.584782 10.634998 2.595290 7.914023 31 C 6.469445 9.714165 11.780100 1.159791 9.235020 32 H 3.327487 4.962619 5.977136 10.938246 2.141369 33 H 2.951520 2.718517 4.199875 9.345467 2.163476 34 H 3.976341 3.304518 3.917401 10.975247 2.197464 35 H 2.803758 5.331229 7.108110 9.337667 2.827458 36 H 4.066468 5.510925 6.830775 11.083742 2.770464 37 H 3.274995 6.411615 7.883265 10.192314 3.500291 38 H 3.764311 1.996867 4.087492 9.635987 1.934687 39 H 5.242352 3.554700 4.842244 11.456429 2.710672 40 H 7.576872 5.913979 5.370771 15.019902 4.726423 41 H 7.552459 5.229931 5.584488 13.925196 4.710795 42 H 6.364421 3.227649 2.151829 12.875947 3.923157 43 H 3.355993 7.346569 8.722838 7.733452 5.805884 44 H 7.160245 2.101066 2.149709 11.985195 4.924149 45 H 4.091061 8.422533 10.118471 5.633873 7.122918 46 H 2.466976 5.636436 7.806023 5.652138 4.733002 47 H 5.836147 9.788889 11.652487 3.490276 8.894226 48 H 4.853321 7.544968 9.732690 3.492902 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528858 0.000000 14 C 1.532107 3.909784 3.078672 0.000000 15 C 1.507282 2.896305 3.869160 2.494555 0.000000 16 C 3.170512 3.086919 1.393641 3.849581 4.491622 17 C 3.561991 3.642070 1.394810 3.622530 4.909163 18 C 3.672101 4.400842 5.887072 4.292270 2.217467 19 C 4.449643 4.387739 2.448794 4.871430 5.830569 20 C 4.739865 4.801619 2.438290 4.685703 6.164757 21 C 4.828283 2.528849 3.454664 6.032438 5.409224 22 C 3.915571 4.543232 6.178599 4.770860 2.436467 23 C 5.074368 5.076031 2.792961 5.197864 6.527209 24 C 4.939033 5.509513 7.016596 5.349854 3.585025 25 C 5.612303 3.474089 4.081523 6.530613 6.170598 26 C 6.159479 6.689282 8.322423 6.587496 4.722761 27 C 5.220296 5.693107 7.001647 5.434508 4.122912 28 C 7.352157 7.800778 9.418735 7.671482 5.972012 29 C 6.581482 6.962058 8.269275 6.702050 5.507725 30 C 7.534777 7.920685 9.396835 7.722597 6.301284 31 C 8.915412 9.243637 10.698156 9.036387 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179843 2.621745 34 H 2.744587 1.089074 2.865164 4.224255 3.062796 35 H 2.166128 4.185474 3.545702 1.090457 2.752220 36 H 2.171153 4.246274 2.708448 1.092591 3.446978 37 H 2.164007 4.705903 4.020405 1.092515 2.726574 38 H 3.223503 2.422061 2.716991 3.776157 3.753187 39 H 3.745540 3.883467 2.129417 3.619040 4.932957 40 H 5.164519 5.067025 3.424223 5.655707 6.474244 41 H 5.619640 5.710779 3.422446 5.384831 7.020059 42 H 4.984800 2.864843 3.749569 6.270972 5.561891 43 H 4.950746 5.414065 7.177973 5.814504 3.496236 44 H 6.468159 4.457167 4.879813 7.254313 7.021538 45 H 6.339671 6.909324 8.604578 6.862889 4.847295 46 H 4.573980 5.045186 6.138855 4.715824 3.720032 47 H 8.288867 8.727510 10.410893 8.628933 6.866784 48 H 7.047609 7.361151 8.504319 7.054820 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793875 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132486 2.424202 0.000000 21 C 3.501195 4.154210 6.828299 4.223167 4.787218 22 C 6.651576 7.277220 1.367455 8.006419 8.546603 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895902 7.766029 1.475713 9.249708 9.138942 25 C 4.674023 4.182138 7.305883 5.286770 4.844218 26 C 9.120005 9.130664 2.510378 10.485511 10.497982 27 C 8.066283 7.523134 2.483067 9.373299 8.901620 28 C 10.307864 10.118174 3.780685 11.666217 11.498527 29 C 9.384187 8.687932 3.762728 10.673083 10.054907 30 C 10.427981 9.922273 4.269927 11.753250 11.299918 31 C 11.775251 11.141328 5.705402 13.085558 12.508584 32 H 2.753707 3.842855 4.310542 3.980998 4.812572 33 H 4.137418 4.473399 3.607845 5.461304 5.725705 34 H 2.924685 4.164679 4.682071 4.205563 5.163170 35 H 4.574974 3.832632 4.105474 5.597477 4.991538 36 H 3.392005 2.997360 5.355271 4.177780 3.849475 37 H 4.569201 4.624477 4.322819 5.536281 5.579580 38 H 3.998267 2.880396 4.907306 5.047645 4.194142 39 H 3.349861 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400914 4.638289 7.077440 4.050074 5.152045 43 H 7.568303 8.314299 2.211831 8.912778 9.570699 44 H 5.558720 4.721631 8.034119 6.054364 5.274929 45 H 9.259402 9.532732 2.740654 10.625317 10.872731 46 H 7.287518 6.551004 2.670796 8.552478 7.921233 47 H 11.248278 11.153821 4.655688 12.614241 12.531879 48 H 9.708726 8.758030 4.630040 10.943852 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877835 0.000000 23 C 4.794302 8.840250 0.000000 24 C 7.829285 2.538727 9.780063 0.000000 25 C 2.089991 7.711097 5.337767 8.006628 0.000000 26 C 8.953624 3.033745 11.087593 1.400236 9.207948 27 C 7.896512 3.763313 9.716030 1.400044 7.711890 28 C 9.981779 4.413861 12.185017 2.421472 10.024108 29 C 9.042099 4.946629 10.945730 2.421408 8.664228 30 C 10.022871 5.209763 12.122487 2.794415 9.778721 31 C 11.253659 6.621348 13.393875 4.229915 10.857585 32 H 4.831877 4.222488 4.841603 5.693524 5.970053 33 H 3.241118 3.836211 6.112127 4.600712 3.883501 34 H 2.645704 4.504014 5.151885 5.938436 4.135604 35 H 6.340308 4.877273 5.742987 4.911787 6.511196 36 H 6.021309 5.792503 4.343421 6.409692 6.494505 37 H 6.910463 4.659529 5.958461 5.393172 7.551617 38 H 3.708023 5.652596 5.092818 5.579111 3.189905 39 H 4.607739 7.257087 3.370056 7.384756 4.200475 40 H 4.708924 8.511663 2.161045 9.969475 6.012584 41 H 5.595796 9.416788 2.143682 9.809140 5.324046 42 H 1.080353 6.922727 4.875039 8.198076 3.149385 43 H 7.616027 1.079835 9.810056 2.943345 8.514826 44 H 3.134033 8.550237 5.900673 8.599100 1.080329 45 H 9.170642 2.746974 11.342243 2.161771 9.649743 46 H 7.207764 4.023315 8.800276 2.145806 6.904813 47 H 10.882017 5.078147 13.181358 3.404476 10.986310 48 H 9.309536 5.884895 11.086386 3.404585 8.693391 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805344 6.145132 8.074214 7.523546 8.389466 33 H 5.741891 4.807058 6.813747 6.044076 6.944307 34 H 7.004648 6.341926 8.210386 7.650934 8.496088 35 H 6.206966 4.750935 7.156684 5.931167 7.039581 36 H 7.668274 6.413799 8.735303 7.651665 8.729690 37 H 6.494789 5.649367 7.607904 6.895972 7.784564 38 H 6.938056 5.164346 7.776974 6.238502 7.474534 39 H 8.777683 6.964123 9.657510 8.036331 9.329508 40 H 11.147375 10.200562 12.376794 11.527560 12.552411 41 H 11.190838 9.444735 12.118782 10.519535 11.815026 42 H 9.254265 8.431698 10.365010 9.635285 10.539075 43 H 2.931808 4.299620 4.260702 5.300770 5.285363 44 H 9.803822 8.154072 10.512540 8.987029 10.140349 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257934 3.317146 0.000000 34 H 9.859982 2.596391 1.778836 0.000000 35 H 8.288807 3.058564 4.272309 4.725600 0.000000 36 H 10.016828 2.494691 4.740904 4.534348 1.776170 37 H 9.103413 2.476313 4.895687 4.856779 1.774556 38 H 8.640474 4.034845 2.565181 3.477634 3.474084 39 H 10.479689 4.295677 4.508390 4.620572 3.509661 40 H 13.911385 4.513897 6.141294 4.680249 6.475763 41 H 12.960231 5.787050 6.573647 6.163893 5.544885 42 H 11.818349 4.753984 3.635541 2.542192 6.738448 43 H 6.625755 5.158464 4.667454 5.278391 5.935433 44 H 11.123755 6.907359 4.773285 5.187207 7.119064 45 H 4.584178 6.831607 6.000156 7.059283 6.641250 46 H 4.599205 5.581962 4.261042 5.806787 3.945549 47 H 2.674588 8.949789 7.729788 9.069339 8.158006 48 H 2.675619 8.054471 6.494058 8.154262 6.175030 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811596 0.000000 39 H 3.131730 4.675448 2.403590 0.000000 40 H 4.990381 6.194766 6.024047 4.948079 0.000000 41 H 4.508949 6.276570 4.742868 2.495743 4.297129 42 H 6.247715 7.042051 4.524318 5.262450 4.303750 43 H 6.831707 5.626777 6.640853 8.315170 9.350503 44 H 7.181758 8.308142 3.714359 4.576919 6.810738 45 H 7.950955 6.659768 7.492098 9.290211 11.199512 46 H 5.617938 5.090139 4.205266 5.936273 9.431957 47 H 9.705010 8.495772 8.823696 10.718790 13.287673 48 H 7.919641 7.341658 6.292784 8.001154 11.855555 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459958 7.592930 0.000000 44 H 5.556151 4.165025 9.356892 0.000000 45 H 11.634939 9.349146 2.297775 10.327190 0.000000 46 H 8.420649 7.811949 4.764480 7.317439 4.293870 47 H 13.172275 11.218771 4.718802 11.484698 2.456189 48 H 10.454767 9.996523 6.316746 8.892939 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7614420480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7192980213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2282 1765. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1623 857. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000331 -0.000002954 -0.000001889 2 9 0.000000209 -0.000001793 -0.000000372 3 9 -0.000000259 0.000001461 0.000000084 4 8 -0.000000196 0.000001275 0.000000379 5 7 0.000000232 -0.000000676 0.000002395 6 7 0.000000070 -0.000000265 -0.000001070 7 7 0.000000060 0.000000650 0.000003143 8 7 0.000000397 -0.000000486 0.000004279 9 7 -0.000000209 0.000001692 -0.000000067 10 6 0.000000007 0.000000043 0.000000042 11 6 0.000000001 -0.000000168 -0.000001388 12 6 0.000000198 -0.000001179 0.000001072 13 6 -0.000000016 0.000000492 0.000000014 14 6 -0.000000147 0.000000805 -0.000002387 15 6 0.000000129 -0.000000759 -0.000001396 16 6 0.000000076 -0.000000519 -0.000000120 17 6 -0.000000196 0.000001848 0.000000337 18 6 0.000000110 -0.000001202 -0.000001300 19 6 -0.000000058 -0.000000164 -0.000000232 20 6 -0.000000397 0.000002108 0.000000341 21 6 -0.000000069 -0.000001345 0.000003013 22 6 0.000000371 -0.000002375 -0.000001599 23 6 -0.000000003 0.000001153 0.000000138 24 6 0.000000038 -0.000000566 -0.000001037 25 6 -0.000000249 0.000000136 0.000004235 26 6 0.000000222 -0.000001313 -0.000001445 27 6 -0.000000144 0.000000792 -0.000000467 28 6 0.000000071 -0.000000580 -0.000001398 29 6 0.000000054 0.000001290 -0.000000066 30 6 0.000000082 0.000000595 -0.000000503 31 6 -0.000000458 0.000000991 -0.000000161 32 1 0.000000147 -0.000001067 -0.000001715 33 1 0.000000204 -0.000001179 0.000001217 34 1 0.000000247 -0.000001978 0.000000799 35 1 -0.000000228 0.000001702 -0.000002114 36 1 -0.000000206 0.000001323 -0.000002432 37 1 -0.000000092 0.000000521 -0.000003475 38 1 -0.000000232 0.000001369 0.000001448 39 1 -0.000000305 0.000002558 0.000000473 40 1 0.000000156 -0.000000972 -0.000000347 41 1 -0.000000420 0.000003182 0.000000523 42 1 0.000000285 -0.000002251 0.000002849 43 1 0.000000459 -0.000003340 -0.000001680 44 1 -0.000000118 0.000001198 0.000005040 45 1 0.000000277 -0.000002392 -0.000001784 46 1 -0.000000213 0.000001318 -0.000000235 47 1 0.000000126 -0.000001350 -0.000001385 48 1 -0.000000344 0.000002366 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005040 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000080 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 55 57 65 95 100 DE= 2.00D-11 DEPred=-2.01D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00153 0.00276 0.00327 0.00434 Eigenvalues --- 0.00620 0.00931 0.01142 0.01512 0.01555 Eigenvalues --- 0.01751 0.01874 0.01976 0.02064 0.02098 Eigenvalues --- 0.02115 0.02152 0.02159 0.02180 0.02200 Eigenvalues --- 0.02207 0.02214 0.02227 0.02258 0.02266 Eigenvalues --- 0.02274 0.02282 0.02326 0.02378 0.02483 Eigenvalues --- 0.02529 0.02816 0.02867 0.03791 0.04052 Eigenvalues --- 0.04969 0.05091 0.05538 0.05594 0.05613 Eigenvalues --- 0.05679 0.05850 0.06404 0.06693 0.06747 Eigenvalues --- 0.07978 0.08259 0.08432 0.09326 0.12194 Eigenvalues --- 0.12660 0.14369 0.14954 0.15386 0.15813 Eigenvalues --- 0.15977 0.15992 0.16002 0.16004 0.16010 Eigenvalues --- 0.16042 0.16077 0.16128 0.16323 0.16797 Eigenvalues --- 0.17432 0.19125 0.19361 0.21254 0.21835 Eigenvalues --- 0.22110 0.22611 0.22758 0.23292 0.23889 Eigenvalues --- 0.24137 0.24171 0.24711 0.24912 0.24973 Eigenvalues --- 0.25154 0.25661 0.25782 0.26717 0.27404 Eigenvalues --- 0.28128 0.28890 0.29691 0.31245 0.31924 Eigenvalues --- 0.32604 0.33341 0.33911 0.34456 0.34532 Eigenvalues --- 0.34599 0.34685 0.34844 0.34934 0.35208 Eigenvalues --- 0.35448 0.35499 0.35538 0.35582 0.35664 Eigenvalues --- 0.35706 0.35853 0.36036 0.36089 0.36430 Eigenvalues --- 0.37249 0.40249 0.41525 0.42258 0.42662 Eigenvalues --- 0.42984 0.43567 0.44582 0.45738 0.46024 Eigenvalues --- 0.46616 0.46980 0.47328 0.47648 0.47891 Eigenvalues --- 0.48163 0.49535 0.50160 0.51076 0.51534 Eigenvalues --- 0.52605 0.53634 0.54692 0.55844 0.61458 Eigenvalues --- 0.63846 0.67011 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.58594125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.04613 -0.04613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013252 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 3.29940 -0.00000 0.00000 0.00001 0.00001 3.29941 R2 3.24319 0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55690 R4 2.53279 0.00000 -0.00000 -0.00001 -0.00001 2.53278 R5 2.65660 0.00000 -0.00000 -0.00001 -0.00001 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55724 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06304 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58411 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61735 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61831 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00001 -0.00001 1.87585 A3 2.09713 -0.00000 0.00000 0.00001 0.00001 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79162 A8 1.79072 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 -0.00000 0.00001 0.00001 1.87535 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00001 -0.00001 1.92488 A13 1.90992 0.00000 -0.00000 -0.00001 -0.00001 1.90991 A14 1.92191 -0.00000 -0.00000 0.00001 0.00001 1.92192 A15 1.94428 -0.00000 -0.00000 0.00001 0.00001 1.94430 A16 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00001 -0.00001 1.85632 A18 1.92537 0.00000 -0.00000 -0.00001 -0.00001 1.92536 A19 1.89978 -0.00000 0.00000 0.00001 0.00001 1.89979 A20 1.87484 -0.00000 0.00000 0.00001 0.00001 1.87484 A21 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93259 A22 1.89723 -0.00000 0.00000 0.00001 0.00001 1.89724 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87835 A24 1.89882 -0.00000 -0.00000 -0.00001 -0.00001 1.89881 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00001 0.00001 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 -0.00000 -0.00000 -0.00000 2.03124 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00001 0.00000 1.92870 A32 1.91891 0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 0.00001 0.00001 2.11207 A50 2.12430 0.00000 -0.00000 -0.00001 -0.00001 2.12429 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 -0.00000 -0.00001 -0.00001 2.14118 A56 2.21375 -0.00000 0.00000 0.00001 0.00001 2.21376 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 0.00000 2.11144 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 -0.00000 -0.00000 2.13010 A63 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00001 -0.00001 2.08372 A65 2.07767 -0.00000 -0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 0.00000 2.07452 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A75 2.08891 0.00000 -0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10008 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 0.00000 0.00000 0.00000 2.09640 A82 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 -0.00000 -0.00001 -0.00001 3.14100 A85 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 -0.00000 0.00001 0.00001 0.00688 D2 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00001 -0.00001 3.12239 D5 -2.83763 -0.00000 -0.00000 -0.00007 -0.00007 -2.83769 D6 -0.75214 0.00000 -0.00000 -0.00007 -0.00007 -0.75222 D7 1.36228 -0.00000 -0.00000 -0.00006 -0.00006 1.36221 D8 3.03667 -0.00000 -0.00000 0.00000 0.00000 3.03668 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 -0.00001 -0.00001 -1.03002 D11 1.05495 -0.00000 0.00000 -0.00002 -0.00002 1.05493 D12 3.11939 -0.00000 0.00000 -0.00001 -0.00001 3.11937 D13 1.96928 0.00000 0.00000 -0.00001 -0.00001 1.96928 D14 -2.22894 -0.00000 0.00000 -0.00001 -0.00001 -2.22896 D15 -0.16451 -0.00000 0.00000 -0.00001 -0.00001 -0.16452 D16 -0.01686 -0.00000 0.00000 0.00001 0.00001 -0.01685 D17 3.13039 0.00000 -0.00000 -0.00001 -0.00001 3.13038 D18 -3.02802 -0.00000 0.00000 0.00000 0.00000 -3.02802 D19 0.11923 0.00000 0.00000 -0.00002 -0.00002 0.11921 D20 -0.00609 -0.00000 0.00000 -0.00001 -0.00001 -0.00611 D21 -3.13999 0.00000 -0.00000 0.00001 0.00001 -3.13998 D22 0.00166 0.00000 -0.00000 0.00001 0.00001 0.00168 D23 -3.12655 0.00000 -0.00000 0.00002 0.00002 -3.12654 D24 -0.00128 0.00000 -0.00000 -0.00000 -0.00001 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 -0.00000 -0.00001 -0.00001 0.01485 D27 -3.13268 0.00000 -0.00000 0.00001 0.00001 -3.13267 D28 -0.00840 -0.00000 0.00000 0.00001 0.00001 -0.00839 D29 3.13880 0.00000 -0.00000 0.00001 0.00001 3.13880 D30 -0.91328 0.00000 -0.00000 0.00005 0.00005 -0.91323 D31 1.25624 0.00000 -0.00000 0.00004 0.00004 1.25629 D32 -2.98096 0.00000 -0.00000 0.00004 0.00004 -2.98092 D33 -2.98384 0.00000 0.00000 0.00005 0.00005 -2.98379 D34 -0.81431 0.00000 -0.00000 0.00004 0.00004 -0.81427 D35 1.23167 0.00000 0.00000 0.00004 0.00004 1.23171 D36 1.18259 0.00000 -0.00000 0.00005 0.00005 1.18264 D37 -2.93107 0.00000 -0.00000 0.00004 0.00004 -2.93103 D38 -0.88509 0.00000 -0.00000 0.00004 0.00004 -0.88505 D39 1.23354 -0.00000 0.00000 0.00002 0.00002 1.23357 D40 -0.85046 -0.00000 0.00000 0.00002 0.00002 -0.85044 D41 -2.95726 -0.00000 0.00000 0.00003 0.00003 -2.95723 D42 -2.99522 -0.00000 0.00000 0.00003 0.00003 -2.99519 D43 1.20396 -0.00000 0.00000 0.00003 0.00003 1.20399 D44 -0.90284 -0.00000 0.00000 0.00003 0.00003 -0.90281 D45 -0.88562 0.00000 0.00000 0.00002 0.00002 -0.88559 D46 -2.96962 0.00000 0.00000 0.00002 0.00002 -2.96960 D47 1.20677 0.00000 0.00000 0.00002 0.00002 1.20679 D48 -3.06491 0.00000 0.00000 0.00004 0.00004 -3.06487 D49 0.07176 0.00000 0.00000 0.00007 0.00007 0.07183 D50 1.15600 0.00000 0.00000 0.00004 0.00004 1.15604 D51 -1.99051 0.00000 0.00000 0.00006 0.00006 -1.99045 D52 -0.96256 0.00000 -0.00000 0.00005 0.00005 -0.96251 D53 2.17411 0.00000 -0.00000 0.00008 0.00008 2.17418 D54 1.11830 -0.00000 0.00000 -0.00001 -0.00001 1.11828 D55 -0.98360 -0.00000 0.00000 -0.00001 -0.00001 -0.98361 D56 -3.07230 -0.00000 0.00000 -0.00001 -0.00001 -3.07231 D57 -1.07047 -0.00000 0.00000 -0.00001 -0.00001 -1.07048 D58 3.11083 -0.00000 0.00000 -0.00001 -0.00001 3.11081 D59 1.02212 -0.00000 0.00000 -0.00001 -0.00001 1.02211 D60 -3.12345 0.00000 0.00000 -0.00002 -0.00002 -3.12347 D61 1.05784 0.00000 0.00000 -0.00002 -0.00002 1.05782 D62 -1.03086 0.00000 0.00000 -0.00002 -0.00002 -1.03088 D63 1.93023 0.00000 -0.00000 0.00009 0.00009 1.93032 D64 -1.21959 0.00000 -0.00000 0.00007 0.00007 -1.21952 D65 -2.17299 0.00000 -0.00000 0.00010 0.00010 -2.17289 D66 0.96038 0.00000 -0.00000 0.00008 0.00008 0.96046 D67 -0.10468 0.00000 -0.00000 0.00011 0.00011 -0.10457 D68 3.02868 0.00000 -0.00000 0.00009 0.00009 3.02877 D69 -0.00295 0.00000 -0.00000 0.00001 0.00001 -0.00294 D70 3.13222 -0.00000 -0.00000 0.00002 0.00002 3.13224 D71 -3.13982 0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 -0.00002 -0.00002 -3.13428 D74 0.01503 0.00000 -0.00000 -0.00002 -0.00002 0.01501 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 0.00001 0.00001 3.13833 D78 -0.00162 -0.00000 0.00000 0.00001 0.00001 -0.00161 D79 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14095 D83 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 -0.00001 -0.00001 0.00350 D86 -3.12306 0.00000 -0.00000 0.00000 0.00000 -3.12305 D87 3.13053 -0.00000 -0.00000 -0.00001 -0.00001 3.13051 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92866 0.00000 -0.00000 0.00010 0.00010 -2.92856 D90 0.21465 0.00000 -0.00000 0.00009 0.00009 0.21474 D91 0.22803 0.00000 -0.00000 0.00011 0.00011 0.22813 D92 -2.91185 0.00000 -0.00000 0.00010 0.00010 -2.91175 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13020 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02509 D103 0.00969 0.00000 -0.00000 0.00001 0.00001 0.00970 D104 -3.11822 0.00000 -0.00000 0.00001 0.00001 -3.11821 D105 3.13221 -0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D108 3.13587 0.00000 0.00000 -0.00001 -0.00001 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00001 -0.00001 3.12299 D112 -0.01181 0.00000 0.00000 -0.00000 -0.00000 -0.01182 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14014 D119 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000713 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-1.224978D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757845 -1.710441 2.595244 2 9 0 -3.549824 -0.978060 1.772366 3 9 0 -6.993190 -0.952030 -1.391976 4 8 0 -0.814888 0.230047 -1.271412 5 7 0 -2.110031 2.017358 0.699176 6 7 0 1.553225 -1.056715 0.251101 7 7 0 -1.842785 2.724434 -0.423262 8 7 0 -3.649847 3.570818 0.627728 9 7 0 8.624487 1.004139 -1.666954 10 6 0 -1.512270 -0.225108 -0.138805 11 6 0 -0.879991 -1.585534 0.283921 12 6 0 -1.358356 0.815115 0.998492 13 6 0 -2.998288 -0.432511 -0.467530 14 6 0 -0.817008 -2.562840 -0.894321 15 6 0 0.486839 -1.414926 0.895939 16 6 0 -3.943196 -0.794222 0.490878 17 6 0 -3.470598 -0.256871 -1.768134 18 6 0 2.655261 -0.988022 1.077187 19 6 0 -5.286949 -0.974660 0.214157 20 6 0 -4.810340 -0.427963 -2.099005 21 6 0 -3.193680 2.528188 1.301866 22 6 0 2.412455 -1.306233 2.384749 23 6 0 -5.696824 -0.783875 -1.096105 24 6 0 3.949601 -0.574720 0.501347 25 6 0 -2.793005 3.643557 -0.419605 26 6 0 5.148107 -0.723287 1.209986 27 6 0 3.983916 -0.018553 -0.783030 28 6 0 6.352215 -0.316939 0.657944 29 6 0 5.182944 0.389263 -1.346034 30 6 0 6.372869 0.242844 -0.624753 31 6 0 7.618139 0.663708 -1.201674 32 1 0 -1.534042 -2.002931 1.054630 33 1 0 -0.302942 1.077061 1.095087 34 1 0 -1.721623 0.427269 1.949120 35 1 0 -0.154813 -2.176507 -1.669784 36 1 0 -1.811698 -2.712871 -1.320744 37 1 0 -0.436263 -3.529601 -0.556690 38 1 0 -1.005299 1.178497 -1.370005 39 1 0 -2.756055 0.014820 -2.535292 40 1 0 -5.984594 -1.251925 0.993925 41 1 0 -5.164906 -0.289227 -3.112975 42 1 0 -3.601717 2.117737 2.214115 43 1 0 3.096815 -1.312908 3.220003 44 1 0 -2.862544 4.390561 -1.196946 45 1 0 5.149740 -1.171251 2.197536 46 1 0 3.056605 0.091041 -1.332718 47 1 0 7.276214 -0.436588 1.212000 48 1 0 5.201886 0.821677 -2.339966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446293 0.000000 3 F 8.749381 4.676592 0.000000 4 O 4.603261 4.266612 6.291522 0.000000 5 N 5.071122 3.492459 6.085673 2.958900 0.000000 6 N 2.560272 5.325555 8.703555 3.095443 4.803139 7 N 5.961776 4.630683 6.401677 2.828055 1.353235 8 N 7.154759 4.691748 5.976061 4.775403 2.188464 9 N 9.349830 12.805150 15.742110 9.479318 11.038798 10 C 3.851579 2.893291 5.669157 1.405812 2.467425 11 C 2.835547 3.116488 6.370334 2.391576 3.829656 12 C 3.661470 2.935454 6.370910 2.406268 1.449136 13 C 5.012208 2.370432 4.133248 2.419183 2.855182 14 C 3.922220 4.134130 6.402155 2.818230 5.018900 15 C 1.745970 4.153747 7.835793 3.016262 4.308482 16 C 5.231405 1.353051 3.587828 3.733779 3.362865 17 C 6.247533 3.614074 3.610179 2.745290 3.620895 18 C 2.535069 6.243913 9.959452 4.363662 5.646523 19 C 6.538385 2.333587 2.343381 4.863904 4.390925 20 C 7.394959 4.108409 2.353586 4.132980 4.593591 21 C 5.937454 3.555556 5.814204 4.190687 1.341073 22 C 1.716224 6.002622 10.141758 5.113063 5.860059 23 C 7.493152 3.588237 1.340292 4.989195 4.892343 24 C 3.982659 7.617056 11.111783 5.146910 6.593721 25 C 7.096699 5.170769 6.301307 4.036157 2.088694 26 C 4.708271 8.719816 12.419083 6.528667 7.775130 27 C 4.968174 8.012985 11.033542 4.829994 6.593790 28 C 6.082101 9.986460 13.516854 7.442377 8.778397 29 C 6.286805 9.373111 12.249874 6.000409 7.747326 30 C 6.761080 10.280886 13.441276 7.216799 8.767057 31 C 8.192484 11.673204 14.701624 8.444458 10.004144 32 H 2.777011 2.372526 6.073925 3.303611 4.076866 33 H 3.338549 3.901855 7.420385 2.565120 2.075205 34 H 3.336921 2.312684 6.391777 3.351550 2.059516 35 H 4.386414 4.981041 6.952692 2.527035 5.198399 36 H 4.789820 3.949428 5.472979 3.107544 5.152101 37 H 3.830134 4.650712 7.094707 3.845665 5.928529 38 H 5.213237 4.582558 6.355663 0.972386 2.491110 39 H 6.453404 4.491302 4.493916 2.326337 3.858664 40 H 6.945138 2.570813 2.607629 5.835568 5.078122 41 H 8.347610 5.191294 2.596876 4.752226 5.402322 42 H 5.814292 3.127586 5.824899 4.845481 2.128437 43 H 2.453393 6.810696 11.099946 6.152637 6.675065 44 H 8.044262 6.173431 6.756000 4.637706 3.129480 45 H 4.442706 8.712090 12.664257 7.040883 8.069486 46 H 4.894744 7.377630 10.103954 3.874473 5.876514 47 H 6.784187 10.854045 14.514209 8.489858 9.715269 48 H 7.107560 9.835789 12.359798 6.139496 8.008132 6 7 8 9 10 6 N 0.000000 7 N 5.126864 0.000000 8 N 6.973369 2.255309 0.000000 9 N 7.611097 10.680354 12.748046 0.000000 10 C 3.200134 2.981603 4.423332 10.324734 0.000000 11 C 2.490235 4.472461 5.863299 10.042282 1.558599 12 C 3.541136 2.429311 3.603096 10.334286 1.548934 13 C 4.649983 3.362061 4.201281 11.772489 1.536010 14 C 3.032889 5.406421 6.925560 10.122358 2.553269 15 C 1.296654 4.929679 6.483961 8.868011 2.546133 16 C 5.507907 4.198609 4.377027 12.877771 2.574838 17 C 5.473195 3.653305 4.519235 12.161063 2.547700 18 C 1.378992 6.022134 7.793551 6.865178 4.407833 19 C 6.840766 5.094298 4.848971 14.176822 3.864533 20 C 6.812731 4.642425 4.977155 13.517846 3.841979 21 C 6.040591 2.199885 1.322736 12.280297 3.533173 22 C 2.313652 6.499098 7.976482 7.768105 4.789636 23 C 7.379202 5.254956 5.111268 14.443780 4.328872 24 C 2.457145 6.729863 8.657545 5.389701 5.510359 25 C 6.436778 1.322012 1.355129 11.784800 4.084813 26 C 3.735480 7.964098 9.807261 4.831770 6.813813 27 C 2.838215 6.450105 8.552670 4.833437 5.537667 28 C 4.872688 8.807780 10.731114 3.509077 7.905274 29 C 4.220965 7.460924 9.593551 3.510738 6.830866 30 C 5.068031 8.584629 10.634800 2.595291 7.913946 31 C 6.469435 9.713989 11.779877 1.159791 9.234936 32 H 3.327492 4.962607 5.977086 10.938245 2.141358 33 H 2.951384 2.718518 4.199884 9.345222 2.163472 34 H 3.976192 3.304519 3.917401 10.975006 2.197465 35 H 2.803771 5.331256 7.108134 9.337699 2.827463 36 H 4.066480 5.510965 6.830819 11.083771 2.770488 37 H 3.275020 6.411635 7.883269 10.192383 3.500299 38 H 3.764333 1.996905 4.087514 9.635941 1.934678 39 H 5.242335 3.554820 4.842384 11.456417 2.710668 40 H 7.576847 5.913919 5.370661 15.019831 4.726427 41 H 7.552439 5.230029 5.584641 13.925198 4.710791 42 H 6.364275 3.227643 2.151833 12.875669 3.923129 43 H 3.355992 7.346643 8.722851 7.733448 5.805908 44 H 7.160214 2.101065 2.149710 11.985018 4.924155 45 H 4.091045 8.422610 10.118511 5.633869 7.122925 46 H 2.466977 5.636124 7.805684 5.652147 4.732863 47 H 5.836136 9.788886 11.652446 3.490260 8.894203 48 H 4.853320 7.544643 9.732326 3.492912 7.142882 11 12 13 14 15 11 C 0.000000 12 C 2.550012 0.000000 13 C 2.526128 2.528868 0.000000 14 C 1.532106 3.909780 3.078707 0.000000 15 C 1.507281 2.896263 3.869147 2.494545 0.000000 16 C 3.170525 3.086914 1.393640 3.849654 4.491609 17 C 3.561955 3.642107 1.394811 3.622511 4.909143 18 C 3.672098 4.400752 5.887051 4.292267 2.217466 19 C 4.449641 4.387747 2.448794 4.871489 5.830547 20 C 4.739826 4.801659 2.438291 4.685687 6.164729 21 C 4.828258 2.528847 3.454660 6.032443 5.409172 22 C 3.915570 4.543219 6.178594 4.770827 2.436466 23 C 5.074347 5.076062 2.792965 5.197887 6.527185 24 C 4.939027 5.509374 7.016560 5.349867 3.585021 25 C 5.612304 3.474089 4.081515 6.530641 6.170597 26 C 6.159468 6.689206 8.322402 6.587463 4.722755 27 C 5.220288 5.692863 7.001577 5.434580 4.122905 28 C 7.352145 7.800668 9.418703 7.671464 5.972006 29 C 6.581471 6.961806 8.269198 6.702118 5.507717 30 C 7.534762 7.920496 9.396777 7.722621 6.301275 31 C 8.915397 9.243436 10.698093 9.036414 7.718558 32 H 1.093616 2.824076 2.631959 2.150825 2.110662 33 H 2.842603 1.091716 3.462005 4.179820 2.621719 34 H 2.744559 1.089074 2.865187 4.224244 3.062707 35 H 2.166125 4.185453 3.545742 1.090458 2.752210 36 H 2.171156 4.246300 2.708508 1.092590 3.446972 37 H 2.164005 4.705890 4.020434 1.092515 2.726554 38 H 3.223514 2.422080 2.716949 3.776153 3.753241 39 H 3.745492 3.883512 2.129418 3.618980 4.932938 40 H 5.164530 5.067026 3.424224 5.655785 6.474226 41 H 5.619591 5.710828 3.422446 5.384789 7.020029 42 H 4.984742 2.864827 3.749548 6.270947 5.561797 43 H 4.950747 5.414069 7.177973 5.814466 3.496235 44 H 6.468168 4.457167 4.879805 7.254349 7.021553 45 H 6.339655 6.909318 8.604574 6.862812 4.847286 46 H 4.573972 5.044868 6.138761 4.715947 3.720019 47 H 8.288854 8.727436 10.410872 8.628893 6.866780 48 H 7.047601 7.360850 8.504226 7.054923 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369648 0.000000 18 C 6.627288 6.793864 0.000000 19 C 1.383765 2.782774 7.988974 0.000000 20 C 2.755646 1.390560 8.132470 2.424202 0.000000 21 C 3.501126 4.154291 6.828201 4.223130 4.787310 22 C 6.651556 7.277219 1.367455 8.006387 8.546589 23 C 2.365129 2.384415 8.632624 1.386068 1.385040 24 C 7.895856 7.766011 1.475712 9.249664 9.138925 25 C 4.673949 4.182224 7.305854 5.286714 4.844306 26 C 9.119975 9.130653 2.510379 10.485479 10.497967 27 C 8.066202 7.523099 2.483062 9.373231 8.901593 28 C 10.307822 10.118158 3.780685 11.666177 11.498510 29 C 9.384098 8.687891 3.762724 10.673010 10.054877 30 C 10.427911 9.922242 4.269923 11.753189 11.299893 31 C 11.775175 11.141294 5.705398 13.085493 12.508558 32 H 2.753691 3.842782 4.310547 3.980960 4.812491 33 H 4.137417 4.473417 3.607749 5.461312 5.725728 34 H 2.924704 4.164726 4.681926 4.205598 5.163227 35 H 4.575043 3.832637 4.105468 5.597543 4.991550 36 H 3.392119 2.997340 5.355269 4.177879 3.849461 37 H 4.569275 4.624451 4.322811 5.536342 5.579556 38 H 3.998217 2.880362 4.907368 5.047591 4.194102 39 H 3.349860 1.083014 6.583164 3.865743 2.146273 40 H 2.151710 3.865136 8.644286 1.082415 3.409399 41 H 3.838666 2.163405 8.899482 3.399194 1.083097 42 H 3.400832 4.638347 7.077297 4.050032 5.152122 43 H 7.568283 8.314304 2.211828 8.912745 9.570689 44 H 5.558645 4.721716 8.034115 6.054300 5.275016 45 H 9.259391 9.532726 2.740654 10.625296 10.872716 46 H 7.287414 6.550955 2.670785 8.552393 7.921199 47 H 11.248248 11.153810 4.655691 12.614210 12.531865 48 H 9.708622 8.757982 4.630037 10.943767 10.092786 21 22 23 24 25 21 C 0.000000 22 C 6.877803 0.000000 23 C 4.794345 8.840226 0.000000 24 C 7.829134 2.538727 9.780036 0.000000 25 C 2.089988 7.711136 5.337787 8.006544 0.000000 26 C 8.953544 3.033758 11.087572 1.400235 9.207939 27 C 7.896238 3.763301 9.715990 1.400044 7.711665 28 C 9.981658 4.413872 12.184993 2.421472 10.024055 29 C 9.041803 4.946621 10.945686 2.421407 8.663974 30 C 10.022650 5.209762 12.122451 2.794412 9.778557 31 C 11.253418 6.621347 13.393837 4.229911 10.857395 32 H 4.831828 4.222493 4.841540 5.693528 5.970023 33 H 3.241125 3.836235 6.112149 4.600547 3.883504 34 H 2.645704 4.503932 5.151940 5.938250 4.135604 35 H 6.340313 4.877241 5.743032 4.911797 6.511232 36 H 6.021350 5.792476 4.343466 6.409702 6.494551 37 H 6.910455 4.659465 5.958480 5.393196 7.551637 38 H 3.708041 5.652708 5.092772 5.579137 3.189933 39 H 4.607853 7.257099 3.370058 7.384752 4.200623 40 H 4.708851 8.511625 2.161043 9.969427 6.012491 41 H 5.595925 9.416776 2.143683 9.809132 5.324185 42 H 1.080353 6.922641 4.875077 8.197885 3.149384 43 H 7.616009 1.079835 9.810033 2.943341 8.514885 44 H 3.134030 8.550299 5.900686 8.599043 1.080329 45 H 9.170646 2.746999 11.342226 2.161768 9.649819 46 H 7.207411 4.023290 8.800226 2.145804 6.904497 47 H 10.881942 5.078167 13.181338 3.404477 10.986305 48 H 9.309170 5.884884 11.086337 3.404585 8.693048 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.385548 2.788239 0.000000 29 C 2.787870 1.385985 2.425252 0.000000 30 C 2.408260 2.408418 1.399677 1.399145 0.000000 31 C 3.720338 3.721333 2.454060 2.454859 1.435500 32 H 6.805347 6.145130 8.074217 7.523542 8.389463 33 H 5.741811 4.806750 6.813622 6.043763 6.944078 34 H 7.004519 6.341654 8.210227 7.650655 8.495860 35 H 6.206923 4.751019 7.156656 5.931243 7.039602 36 H 7.668242 6.413862 8.735283 7.651724 8.729708 37 H 6.494747 5.649484 7.607888 6.896089 7.784617 38 H 6.938123 5.164276 7.777013 6.238415 7.474505 39 H 8.777682 6.964105 9.657505 8.036308 9.329492 40 H 11.147339 10.200488 12.376750 11.527480 12.552344 41 H 11.190829 9.444726 12.118774 10.519526 11.815016 42 H 9.254141 8.431396 10.364848 9.634965 10.538822 43 H 2.931829 4.299602 4.260719 5.300756 5.285362 44 H 9.803841 8.153872 10.512514 8.986795 10.140208 45 H 1.084403 3.401710 2.132168 3.872105 3.385414 46 H 3.391586 1.083547 3.871722 2.147191 3.394388 47 H 2.147333 3.872225 1.084006 3.406957 2.156693 48 H 3.871946 2.147903 3.406930 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796137 0.000000 33 H 8.257693 3.317167 0.000000 34 H 9.859744 2.596377 1.778836 0.000000 35 H 8.288832 3.058567 4.272255 4.725569 0.000000 36 H 10.016850 2.494696 4.740904 4.534380 1.776171 37 H 9.103473 2.476326 4.895659 4.856753 1.774558 38 H 8.640430 4.034837 2.565205 3.477651 3.474082 39 H 10.479670 4.295600 4.508412 4.620618 3.509627 40 H 13.911313 4.513879 6.141301 4.680279 6.475843 41 H 12.960223 5.786958 6.573677 6.163957 5.544877 42 H 11.818078 4.753903 3.635540 2.542176 6.738423 43 H 6.625753 5.158470 4.667501 5.278324 5.935395 44 H 11.123586 6.907333 4.773286 5.187207 7.119113 45 H 4.584179 6.831609 6.000170 7.059222 6.641159 46 H 4.599208 5.581952 4.260637 5.806459 3.945706 47 H 2.674582 8.949794 7.729710 9.069215 8.157951 48 H 2.675619 8.054466 6.493685 8.153943 6.175150 36 37 38 39 40 36 H 0.000000 37 H 1.772751 0.000000 38 H 3.974349 4.811597 0.000000 39 H 3.131651 4.675385 2.403577 0.000000 40 H 4.990503 6.194852 6.023993 4.948078 0.000000 41 H 4.508896 6.276518 4.742835 2.495741 4.297127 42 H 6.247733 7.042009 4.524320 5.262534 4.303671 43 H 6.831675 5.626703 6.640980 8.315190 9.350462 44 H 7.181807 8.308173 3.714386 4.577076 6.810635 45 H 7.950881 6.659655 7.492208 9.290212 11.199490 46 H 5.618046 5.090323 4.205118 5.936246 9.431866 47 H 9.704968 8.495722 8.823759 10.718787 13.287639 48 H 7.919735 7.341826 6.292638 8.001125 11.855462 41 42 43 44 45 41 H 0.000000 42 H 6.051026 0.000000 43 H 10.459951 7.592857 0.000000 44 H 5.556299 4.165025 9.356974 0.000000 45 H 11.634923 9.349103 2.297827 10.327292 0.000000 46 H 8.420639 7.811579 4.764447 7.317147 4.293867 47 H 13.172266 11.218654 4.718833 11.484721 2.456197 48 H 10.454761 9.996142 6.316727 8.892608 4.956149 46 47 48 46 H 0.000000 47 H 4.955713 0.000000 48 H 2.480042 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833287 0.0628135 0.0597450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7659761834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7238320189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000003 0.000011 0.000008 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 -0.000000357 -0.000001972 -0.000003801 2 9 -0.000000054 -0.000001618 -0.000001086 3 9 -0.000002909 0.000001268 -0.000000508 4 8 0.000000447 0.000001612 -0.000000876 5 7 -0.000002224 0.000001870 0.000005497 6 7 -0.000000222 0.000000841 0.000000101 7 7 0.000001133 0.000000988 0.000001273 8 7 0.000002680 -0.000000240 0.000004048 9 7 -0.000001742 0.000001454 0.000000214 10 6 -0.000000652 -0.000001488 0.000002539 11 6 0.000000444 0.000001136 -0.000001331 12 6 -0.000000211 -0.000001555 -0.000000606 13 6 -0.000000881 0.000000002 -0.000001825 14 6 -0.000000488 0.000001351 -0.000002902 15 6 0.000000457 -0.000002917 0.000000204 16 6 0.000001461 -0.000001102 0.000002070 17 6 0.000000311 0.000002169 0.000000557 18 6 0.000000131 -0.000001635 -0.000001775 19 6 -0.000002509 -0.000000027 -0.000002019 20 6 -0.000001977 0.000001792 0.000000193 21 6 0.000000759 -0.000005145 0.000002820 22 6 0.000001129 -0.000002392 -0.000001074 23 6 0.000004551 0.000001613 0.000001358 24 6 0.000000427 -0.000001167 -0.000001380 25 6 -0.000001404 0.000000049 0.000003922 26 6 0.000000716 -0.000000614 -0.000002031 27 6 -0.000000272 0.000000933 -0.000000568 28 6 -0.000001277 -0.000000953 -0.000001294 29 6 0.000000659 0.000000898 0.000000602 30 6 -0.000000547 0.000000838 -0.000001052 31 6 0.000001776 0.000001272 -0.000000417 32 1 0.000001070 -0.000002129 -0.000001728 33 1 0.000000072 -0.000000603 0.000001267 34 1 -0.000000052 -0.000001610 0.000000815 35 1 -0.000000574 0.000001330 -0.000001750 36 1 -0.000000808 0.000001508 -0.000002592 37 1 -0.000000164 0.000000508 -0.000003588 38 1 0.000000939 0.000002071 0.000001572 39 1 -0.000000347 0.000002513 0.000000662 40 1 0.000000650 -0.000001105 -0.000000004 41 1 -0.000000321 0.000003282 0.000000663 42 1 -0.000000361 -0.000001222 0.000003322 43 1 0.000000565 -0.000003200 -0.000001614 44 1 -0.000000237 0.000001297 0.000004875 45 1 0.000000381 -0.000002406 -0.000001233 46 1 0.000000066 0.000001404 -0.000000539 47 1 0.000000265 -0.000001363 -0.000000998 48 1 -0.000000499 0.000002466 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005497 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002779 RMS 0.000000591 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 4.44D-10 DEPred=-1.22D-10 R=-3.62D+00 Trust test=-3.62D+00 RLast= 3.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00095 0.00267 0.00361 0.00481 0.00515 Eigenvalues --- 0.00699 0.00919 0.00977 0.01307 0.01527 Eigenvalues --- 0.01731 0.01871 0.01978 0.02071 0.02096 Eigenvalues --- 0.02118 0.02138 0.02157 0.02172 0.02199 Eigenvalues --- 0.02209 0.02215 0.02227 0.02241 0.02255 Eigenvalues --- 0.02275 0.02279 0.02292 0.02338 0.02467 Eigenvalues --- 0.02537 0.02615 0.02851 0.03828 0.04102 Eigenvalues --- 0.04981 0.05172 0.05470 0.05576 0.05608 Eigenvalues --- 0.05692 0.05883 0.06497 0.06609 0.06789 Eigenvalues --- 0.07807 0.08019 0.08298 0.09338 0.12210 Eigenvalues --- 0.12845 0.13919 0.14802 0.15288 0.15810 Eigenvalues --- 0.15979 0.15993 0.15995 0.16002 0.16006 Eigenvalues --- 0.16030 0.16058 0.16125 0.16315 0.16866 Eigenvalues --- 0.17545 0.19029 0.20640 0.21134 0.21780 Eigenvalues --- 0.22306 0.22675 0.22733 0.23322 0.23840 Eigenvalues --- 0.24061 0.24180 0.24568 0.24850 0.24952 Eigenvalues --- 0.25164 0.25452 0.25773 0.26477 0.26864 Eigenvalues --- 0.27745 0.28694 0.29733 0.31349 0.31706 Eigenvalues --- 0.32316 0.32629 0.33679 0.34210 0.34506 Eigenvalues --- 0.34569 0.34653 0.34697 0.34864 0.35191 Eigenvalues --- 0.35425 0.35509 0.35548 0.35574 0.35662 Eigenvalues --- 0.35682 0.35740 0.35997 0.36051 0.36223 Eigenvalues --- 0.36615 0.40149 0.41710 0.42244 0.42539 Eigenvalues --- 0.43063 0.43521 0.44534 0.45735 0.45991 Eigenvalues --- 0.46580 0.46851 0.47294 0.47585 0.47866 Eigenvalues --- 0.48074 0.49045 0.49708 0.50584 0.51130 Eigenvalues --- 0.52357 0.53578 0.54709 0.55885 0.60867 Eigenvalues --- 0.63485 0.66071 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.76532107D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36517 0.63483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29941 -0.00000 -0.00000 -0.00001 -0.00001 3.29939 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55690 -0.00000 -0.00000 -0.00000 -0.00001 2.55689 R4 2.53278 0.00000 0.00000 0.00000 0.00001 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00001 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55724 0.00000 0.00000 0.00000 0.00001 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00001 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00001 -0.00001 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00001 0.00001 2.90265 R19 2.89526 0.00000 0.00000 0.00001 0.00001 2.89527 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58411 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04847 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87585 0.00000 0.00000 0.00000 0.00001 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00001 -0.00001 2.09712 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00001 2.26833 A6 1.95313 0.00000 0.00000 -0.00000 0.00000 1.95313 A7 1.79162 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79071 A9 1.87535 -0.00000 -0.00001 -0.00001 -0.00002 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92967 0.00000 0.00000 0.00000 0.00001 1.92968 A12 1.92488 0.00000 0.00001 -0.00000 0.00001 1.92488 A13 1.90991 -0.00000 0.00000 0.00000 0.00001 1.90992 A14 1.92192 -0.00000 -0.00001 -0.00000 -0.00001 1.92191 A15 1.94430 -0.00000 -0.00001 -0.00000 -0.00001 1.94428 A16 1.95973 0.00000 0.00000 0.00001 0.00001 1.95974 A17 1.85632 0.00000 0.00001 0.00001 0.00002 1.85634 A18 1.92536 0.00000 0.00001 -0.00000 0.00000 1.92536 A19 1.89979 -0.00000 -0.00001 -0.00000 -0.00001 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00001 1.87484 A21 1.93259 0.00000 0.00000 0.00000 0.00001 1.93260 A22 1.89724 -0.00000 -0.00000 -0.00000 -0.00001 1.89723 A23 1.87835 -0.00000 -0.00000 0.00000 -0.00000 1.87835 A24 1.89881 0.00000 0.00000 0.00000 0.00001 1.89882 A25 1.94830 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00001 -0.00001 2.14576 A28 2.10616 0.00000 0.00000 0.00000 0.00001 2.10616 A29 2.03124 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92870 -0.00000 -0.00000 -0.00000 -0.00001 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00001 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00001 2.11207 A50 2.12429 0.00000 0.00000 0.00000 0.00001 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 0.00000 0.00000 1.92823 A55 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0.00001 0.00001 3.14079 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14014 -0.00000 -0.00000 0.00001 0.00000 -3.14014 D119 3.13329 0.00000 0.00000 0.00000 0.00001 3.13329 D120 -0.00531 0.00000 0.00000 0.00001 0.00001 -0.00530 D121 0.00349 0.00000 -0.00000 -0.00001 -0.00001 0.00348 D122 -3.14110 0.00000 0.00000 -0.00002 -0.00001 -3.14111 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00001 -3.13989 D124 -0.00129 0.00000 -0.00000 -0.00001 -0.00001 -0.00130 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.696947D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757866 -1.710407 2.595246 2 9 0 -3.549821 -0.978213 1.772345 3 9 0 -6.993196 -0.952071 -1.391989 4 8 0 -0.814892 0.230091 -1.271367 5 7 0 -2.110087 2.017373 0.699204 6 7 0 1.553237 -1.056638 0.251118 7 7 0 -1.842793 2.724448 -0.423227 8 7 0 -3.649927 3.570804 0.627660 9 7 0 8.624540 1.003975 -1.667031 10 6 0 -1.512289 -0.225090 -0.138774 11 6 0 -0.879974 -1.585498 0.283935 12 6 0 -1.358426 0.815124 0.998536 13 6 0 -2.998303 -0.432523 -0.467523 14 6 0 -0.816976 -2.562780 -0.894331 15 6 0 0.486855 -1.414871 0.895953 16 6 0 -3.943197 -0.794317 0.490871 17 6 0 -3.470620 -0.256801 -1.768112 18 6 0 2.655279 -0.987976 1.077194 19 6 0 -5.286948 -0.974770 0.214138 20 6 0 -4.810361 -0.427900 -2.098990 21 6 0 -3.193785 2.528177 1.301823 22 6 0 2.412479 -1.306204 2.384754 23 6 0 -5.696827 -0.783903 -1.096110 24 6 0 3.949625 -0.574700 0.501345 25 6 0 -2.793032 3.643553 -0.419624 26 6 0 5.148126 -0.723242 1.210001 27 6 0 3.983957 -0.018587 -0.783056 28 6 0 6.352242 -0.316946 0.657946 29 6 0 5.182994 0.389188 -1.346068 30 6 0 6.372915 0.242778 -0.624779 31 6 0 7.618193 0.663585 -1.201721 32 1 0 -1.534004 -2.002939 1.054637 33 1 0 -0.303018 1.077076 1.095184 34 1 0 -1.721733 0.427266 1.949145 35 1 0 -0.154774 -2.176431 -1.669779 36 1 0 -1.811663 -2.712799 -1.320763 37 1 0 -0.436235 -3.529548 -0.556717 38 1 0 -1.005240 1.178559 -1.369905 39 1 0 -2.756084 0.014957 -2.535251 40 1 0 -5.984580 -1.252108 0.993890 41 1 0 -5.164936 -0.289099 -3.112947 42 1 0 -3.601869 2.117748 2.214061 43 1 0 3.096841 -1.312901 3.220008 44 1 0 -2.862543 4.390552 -1.196973 45 1 0 5.149750 -1.171150 2.197577 46 1 0 3.056654 0.090998 -1.332758 47 1 0 7.276235 -0.436585 1.212016 48 1 0 5.201945 0.821560 -2.340019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749404 4.676593 0.000000 4 O 4.603238 4.266616 6.291541 0.000000 5 N 5.071142 3.492563 6.085674 2.958895 0.000000 6 N 2.560267 5.325550 8.703576 3.095426 4.803152 7 N 5.961758 4.630786 6.401713 2.828028 1.353238 8 N 7.154805 4.691895 5.976021 4.775363 2.188463 9 N 9.349836 12.805212 15.742154 9.479363 11.038944 10 C 3.851576 2.893287 5.669161 1.405816 2.467430 11 C 2.835539 3.116447 6.370356 2.391561 3.829662 12 C 3.661487 2.935481 6.370888 2.406273 1.449137 13 C 5.012220 2.370434 4.133247 2.419195 2.855200 14 C 3.922221 4.134060 6.402166 2.818206 5.018894 15 C 1.745963 4.153732 7.835816 3.016242 4.308494 16 C 5.231407 1.353048 3.587831 3.733790 3.362929 17 C 6.247557 3.614076 3.610181 2.745308 3.620852 18 C 2.535068 6.243925 9.959479 4.363658 5.646567 19 C 6.538396 2.333588 2.343382 4.863918 4.390974 20 C 7.394987 4.108411 2.353587 4.133000 4.593553 21 C 5.937516 3.555689 5.814143 4.190661 1.341071 22 C 1.716226 6.002636 10.141790 5.113057 5.860107 23 C 7.493170 3.588235 1.340297 4.989208 4.892341 24 C 3.982660 7.617083 11.111816 5.146923 6.593793 25 C 7.096704 5.170897 6.301319 4.036115 2.088696 26 C 4.708267 8.719835 12.419114 6.528676 7.775188 27 C 4.968183 8.013037 11.033588 4.830035 6.593907 28 C 6.082097 9.986491 13.516890 7.442399 8.778483 29 C 6.286813 9.373172 12.249926 6.000461 7.747462 30 C 6.761085 10.280939 13.441324 7.216841 8.767180 31 C 8.192489 11.673264 14.701674 8.444506 10.004284 32 H 2.776998 2.372485 6.073967 3.303610 4.076900 33 H 3.338522 3.901857 7.420373 2.565143 2.075201 34 H 3.336991 2.312690 6.391718 3.351557 2.059517 35 H 4.386403 4.980993 6.952714 2.527021 5.198396 36 H 4.789823 3.949342 5.472980 3.107506 5.152073 37 H 3.830147 4.650619 7.094702 3.845646 5.928529 38 H 5.213166 4.582608 6.355760 0.972386 2.491086 39 H 6.453428 4.491301 4.493919 2.326352 3.858585 40 H 6.945140 2.570810 2.607632 5.835579 5.078193 41 H 8.347645 5.191296 2.596876 4.752248 5.402260 42 H 5.814410 3.127746 5.824816 4.845482 2.128445 43 H 2.453394 6.810716 11.099980 6.152635 6.675124 44 H 8.044252 6.173560 6.756030 4.637655 3.129482 45 H 4.442699 8.712093 12.664284 7.040880 8.069513 46 H 4.894763 7.377695 10.104008 3.874530 5.876649 47 H 6.784179 10.854069 14.514242 8.489875 9.715346 48 H 7.107569 9.835859 12.359853 6.139558 8.008287 6 7 8 9 10 6 N 0.000000 7 N 5.126828 0.000000 8 N 6.973371 2.255308 0.000000 9 N 7.611094 10.680456 12.748206 0.000000 10 C 3.200146 2.981597 4.423317 10.324799 0.000000 11 C 2.490238 4.472442 5.863296 10.042282 1.558594 12 C 3.541172 2.429309 3.603096 10.334434 1.548933 13 C 4.649998 3.362087 4.201270 11.772545 1.536015 14 C 3.032891 5.406387 6.925526 10.122304 2.553257 15 C 1.296654 4.929651 6.483973 8.868011 2.546137 16 C 5.507911 4.198688 4.377099 12.877827 2.574838 17 C 5.473223 3.653270 4.519119 12.161113 2.547707 18 C 1.378990 6.022127 7.793599 6.865181 4.407856 19 C 6.840774 5.094374 4.849029 14.176873 3.864533 20 C 6.812760 4.642406 4.977033 13.517893 3.841987 21 C 6.040620 2.199886 1.322736 12.280476 3.533162 22 C 2.313652 6.499097 7.976550 7.768114 4.789656 23 C 7.379217 5.254986 5.111229 14.443823 4.328871 24 C 2.457144 6.729883 8.657618 5.389703 5.510398 25 C 6.436749 1.322013 1.355126 11.784920 4.084798 26 C 3.735484 7.964104 9.807328 4.831775 6.813844 27 C 2.838215 6.450173 8.552779 4.833431 5.537730 28 C 4.872690 8.807815 10.731211 3.509087 7.905317 29 C 4.220966 7.461016 9.593684 3.510729 6.830938 30 C 5.068035 8.584705 10.634929 2.595289 7.914009 31 C 6.469436 9.714086 11.780028 1.159790 9.235003 32 H 3.327489 4.962622 5.977127 10.938237 2.141366 33 H 2.951417 2.718513 4.199887 9.345398 2.163475 34 H 3.976266 3.304520 3.917408 10.975185 2.197463 35 H 2.803762 5.331221 7.108096 9.337631 2.827464 36 H 4.066477 5.510916 6.830756 11.083711 2.770455 37 H 3.275040 6.411606 7.883246 10.192315 3.500287 38 H 3.764257 1.996864 4.087477 9.635945 1.934687 39 H 5.242367 3.554727 4.842211 11.456464 2.710673 40 H 7.576847 5.914019 5.370774 15.019881 4.726424 41 H 7.552476 5.229980 5.584465 13.925242 4.710800 42 H 6.364352 3.227649 2.151824 12.875886 3.923145 43 H 3.355993 7.346654 8.722942 7.733468 5.805930 44 H 7.160164 2.101065 2.149708 11.985113 4.924137 45 H 4.091054 8.422586 10.118551 5.633874 7.122943 46 H 2.466981 5.636212 7.805800 5.652135 4.732942 47 H 5.836138 9.788914 11.652538 3.490280 8.894241 48 H 4.853317 7.544760 9.732476 3.492899 7.142960 11 12 13 14 15 11 C 0.000000 12 C 2.550011 0.000000 13 C 2.526135 2.528863 0.000000 14 C 1.532109 3.909776 3.078692 0.000000 15 C 1.507282 2.896284 3.869160 2.494551 0.000000 16 C 3.170510 3.086919 1.393642 3.849611 4.491608 17 C 3.561991 3.642078 1.394810 3.622549 4.909173 18 C 3.672098 4.400817 5.887077 4.292257 2.217465 19 C 4.449638 4.387743 2.448793 4.871460 5.830554 20 C 4.739864 4.801628 2.438291 4.685728 6.164762 21 C 4.828265 2.528849 3.454641 6.032425 5.409203 22 C 3.915570 4.543276 6.178622 4.770824 2.436466 23 C 5.074363 5.076038 2.792960 5.197891 6.527202 24 C 4.939029 5.509466 7.016597 5.349847 3.585022 25 C 5.612287 3.474087 4.081522 6.530598 6.170580 26 C 6.159470 6.689283 8.322434 6.587454 4.722756 27 C 5.220297 5.692995 7.001632 5.434543 4.122911 28 C 7.352146 7.800768 9.418744 7.671442 5.972006 29 C 6.581480 6.961951 8.269261 6.702076 5.507723 30 C 7.534769 7.920628 9.396834 7.722587 6.301280 31 C 8.915401 9.243580 10.698153 9.036370 7.718562 32 H 1.093615 2.824084 2.631986 2.150820 2.110657 33 H 2.842588 1.091717 3.462009 4.179817 2.621716 34 H 2.744577 1.089075 2.865162 4.224253 3.062768 35 H 2.166129 4.185461 3.545743 1.090457 2.752206 36 H 2.171154 4.246271 2.708467 1.092590 3.446974 37 H 2.164008 4.705893 4.020412 1.092514 2.726573 38 H 3.223491 2.422053 2.717017 3.776140 3.753178 39 H 3.745538 3.883473 2.129415 3.619045 4.932972 40 H 5.164513 5.067028 3.424222 5.655738 6.474223 41 H 5.619641 5.710790 3.422446 5.384853 7.020070 42 H 4.984790 2.864851 3.749542 6.270970 5.561877 43 H 4.950746 5.414132 7.178003 5.814460 3.496235 44 H 6.468141 4.457164 4.879814 7.254293 7.021520 45 H 6.339659 6.909365 8.604597 6.862823 4.847289 46 H 4.573988 5.045019 6.138828 4.715905 3.720035 47 H 8.288853 8.727526 10.410908 8.628874 6.866777 48 H 7.047609 7.361008 8.504295 7.054869 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627305 6.793896 0.000000 19 C 1.383767 2.782775 7.988993 0.000000 20 C 2.755651 1.390561 8.132504 2.424203 0.000000 21 C 3.501175 4.154184 6.828276 4.223154 4.787195 22 C 6.651575 7.277253 1.367456 8.006410 8.546625 23 C 2.365129 2.384412 8.632646 1.386066 1.385037 24 C 7.895885 7.766051 1.475714 9.249694 9.138964 25 C 4.674031 4.182142 7.305862 5.286793 4.844235 26 C 9.119998 9.130691 2.510380 10.485503 10.498005 27 C 8.066252 7.523151 2.483068 9.373279 8.901643 28 C 10.307855 10.118201 3.780686 11.666209 11.498553 29 C 9.384157 8.687950 3.762728 10.673065 10.054933 30 C 10.427963 9.922297 4.269927 11.753238 11.299946 31 C 11.775232 11.141350 5.705402 13.085546 12.508612 32 H 2.753691 3.842837 4.310540 3.980975 4.812549 33 H 4.137416 4.473410 3.607809 5.461307 5.725718 34 H 2.924677 4.164680 4.682035 4.205558 5.163171 35 H 4.575019 3.832686 4.105446 5.597530 4.991600 36 H 3.392054 2.997363 5.355258 4.177831 3.849492 37 H 4.569214 4.624483 4.322813 5.536291 5.579589 38 H 3.998290 2.880439 4.907298 5.047677 4.194189 39 H 3.349862 1.083013 6.583197 3.865743 2.146276 40 H 2.151708 3.865137 8.644298 1.082415 3.409402 41 H 3.838671 2.163407 8.899521 3.399195 1.083097 42 H 3.400884 4.638255 7.077422 4.050044 5.152008 43 H 7.568306 8.314339 2.211833 8.912772 9.570727 44 H 5.558731 4.721637 8.034100 6.054391 5.274951 45 H 9.259403 9.532759 2.740656 10.625312 10.872751 46 H 7.287477 6.551015 2.670796 8.552452 7.921255 47 H 11.248275 11.153851 4.655689 12.614237 12.531905 48 H 9.708688 8.758043 4.630039 10.943829 10.092845 21 22 23 24 25 21 C 0.000000 22 C 6.877894 0.000000 23 C 4.794286 8.840253 0.000000 24 C 7.829235 2.538730 9.780065 0.000000 25 C 2.089987 7.711159 5.337792 8.006576 0.000000 26 C 8.953638 3.033753 11.087599 1.400236 9.207962 27 C 7.896373 3.763312 9.716033 1.400044 7.711739 28 C 9.981780 4.413868 12.185025 2.421472 10.024108 29 C 9.041960 4.946630 10.945736 2.421407 8.664074 30 C 10.022803 5.209769 12.122496 2.794415 9.778647 31 C 11.253590 6.621354 13.393884 4.229914 10.857508 32 H 4.831872 4.222485 4.841576 5.693522 5.970047 33 H 3.241131 3.836267 6.112135 4.600650 3.883505 34 H 2.645712 4.504041 5.151882 5.938381 4.135607 35 H 6.340295 4.877225 5.743047 4.911763 6.511183 36 H 6.021300 5.792474 4.343456 6.409680 6.494486 37 H 6.910448 4.659473 5.958468 5.393181 7.551600 38 H 3.708009 5.652639 5.092859 5.579085 3.189894 39 H 4.607710 7.257132 3.370056 7.384792 4.200470 40 H 4.708919 8.511641 2.161046 9.969450 6.012612 41 H 5.595773 9.416817 2.143682 9.809174 5.324065 42 H 1.080353 6.922786 4.875004 8.198033 3.149380 43 H 7.616120 1.079835 9.810062 2.943350 8.514925 44 H 3.134030 8.550302 5.900706 8.599049 1.080329 45 H 9.170713 2.746985 11.342247 2.161771 9.649813 46 H 7.207555 4.023311 8.800277 2.145807 6.904584 47 H 10.882059 5.078157 13.181367 3.404477 10.986351 48 H 9.309341 5.884894 11.086390 3.404584 8.693170 26 27 28 29 30 26 C 0.000000 27 C 2.413318 0.000000 28 C 1.385546 2.788239 0.000000 29 C 2.787867 1.385985 2.425250 0.000000 30 C 2.408261 2.408419 1.399679 1.399144 0.000000 31 C 3.720339 3.721332 2.454065 2.454856 1.435499 32 H 6.805338 6.145133 8.074207 7.523545 8.389460 33 H 5.741890 4.806913 6.813733 6.043941 6.944235 34 H 7.004639 6.341814 8.210366 7.650826 8.496025 35 H 6.206903 4.750964 7.156623 5.931186 7.039554 36 H 7.668231 6.413822 8.735259 7.651680 8.729671 37 H 6.494747 5.649440 7.607867 6.896036 7.784575 38 H 6.938060 5.164266 7.776970 6.238423 7.474495 39 H 8.777721 6.964155 9.657550 8.036365 9.329546 40 H 11.147356 10.200531 12.376776 11.527531 12.552389 41 H 11.190871 9.444777 12.118820 10.519582 11.815070 42 H 9.254284 8.431571 10.365016 9.635157 10.539015 43 H 2.931824 4.299621 4.260719 5.300772 5.285374 44 H 9.803837 8.153919 10.512541 8.986869 10.140272 45 H 1.084404 3.401712 2.132163 3.872103 3.385413 46 H 3.391588 1.083546 3.871721 2.147189 3.394387 47 H 2.147330 3.872226 1.084007 3.406956 2.156696 48 H 3.871944 2.147901 3.406930 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796132 0.000000 33 H 8.257864 3.317147 0.000000 34 H 9.859919 2.596398 1.778835 0.000000 35 H 8.288774 3.058565 4.272271 4.725591 0.000000 36 H 10.016802 2.494699 4.740882 4.534358 1.776171 37 H 9.103417 2.476307 4.895663 4.856772 1.774557 38 H 8.640433 4.034839 2.565166 3.477628 3.474072 39 H 10.479725 4.295658 4.508401 4.620572 3.509706 40 H 13.911363 4.513875 6.141296 4.680243 6.475812 41 H 12.960276 5.787026 6.573663 6.163895 5.544950 42 H 11.818288 4.753987 3.635561 2.542208 6.738445 43 H 6.625768 5.158460 4.667538 5.278440 5.935377 44 H 11.123674 6.907350 4.773287 5.187209 7.119046 45 H 4.584179 6.831599 6.000206 7.059315 6.641160 46 H 4.599203 5.581968 4.260827 5.806629 3.945641 47 H 2.674591 8.949779 7.729806 9.069345 8.157923 48 H 2.675618 8.054470 6.493883 8.154122 6.175080 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974343 4.811582 0.000000 39 H 3.131703 4.675448 2.403633 0.000000 40 H 4.990439 6.194776 6.024077 4.948078 0.000000 41 H 4.508955 6.276578 4.742919 2.495746 4.297129 42 H 6.247720 7.042046 4.524309 5.262418 4.303726 43 H 6.831671 5.626704 6.640915 8.315223 9.350482 44 H 7.181731 8.308122 3.714347 4.576915 6.810772 45 H 7.950891 6.659685 7.492127 9.290248 11.199496 46 H 5.618000 5.090272 4.205134 5.936303 9.431921 47 H 9.704948 8.495707 8.823709 10.718830 13.287659 48 H 7.919676 7.341756 6.292671 8.001184 11.855522 41 42 43 44 45 41 H 0.000000 42 H 6.050877 0.000000 43 H 10.459992 7.593023 0.000000 44 H 5.556177 4.165020 9.356995 0.000000 45 H 11.634965 9.349222 2.297801 10.327262 0.000000 46 H 8.420693 7.811758 4.764475 7.317205 4.293872 47 H 13.172312 11.218817 4.718824 11.484742 2.456188 48 H 10.454817 9.996343 6.316746 8.892706 4.956147 46 47 48 46 H 0.000000 47 H 4.955713 0.000000 48 H 2.480034 4.301460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628128 0.0597445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617839160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196398764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 -0.000016 -0.000006 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3365 442. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001028 -0.000002754 -0.000001288 2 9 0.000000332 -0.000002432 0.000000198 3 9 0.000000331 0.000001730 0.000000194 4 8 -0.000001600 0.000002283 0.000001013 5 7 -0.000001977 -0.000001061 0.000000683 6 7 -0.000000427 -0.000002176 -0.000001501 7 7 -0.000000165 0.000001412 0.000004186 8 7 0.000000649 -0.000001224 0.000004518 9 7 -0.000000109 0.000001702 -0.000000076 10 6 -0.000000219 0.000000672 -0.000000517 11 6 0.000000295 -0.000001838 -0.000001782 12 6 0.000000580 -0.000000469 0.000001659 13 6 0.000001134 0.000001025 0.000000917 14 6 -0.000000354 0.000001402 -0.000001453 15 6 -0.000000195 -0.000001105 -0.000002221 16 6 0.000000086 0.000000137 -0.000001714 17 6 0.000000042 0.000001662 0.000000586 18 6 0.000001290 0.000000083 -0.000000074 19 6 -0.000000119 -0.000000170 -0.000000080 20 6 0.000000391 0.000002147 0.000000176 21 6 0.000000127 -0.000000679 0.000005204 22 6 -0.000000044 -0.000002404 -0.000002260 23 6 -0.000001201 0.000000586 0.000000532 24 6 0.000000324 -0.000000442 -0.000000890 25 6 0.000000991 0.000000087 0.000002050 26 6 -0.000000931 -0.000001726 -0.000001610 27 6 0.000000016 0.000000566 0.000000765 28 6 0.000000884 0.000000475 -0.000002285 29 6 -0.000000041 0.000001263 -0.000001008 30 6 -0.000000571 -0.000000170 0.000000415 31 6 0.000000206 0.000001411 -0.000000147 32 1 0.000000180 -0.000001291 -0.000001660 33 1 0.000000091 -0.000001190 0.000001153 34 1 0.000000282 -0.000001622 0.000000349 35 1 -0.000000458 0.000001624 -0.000001974 36 1 -0.000000479 0.000001206 -0.000002679 37 1 -0.000000002 0.000000344 -0.000003529 38 1 -0.000000637 0.000001271 0.000000897 39 1 0.000000015 0.000002877 0.000000218 40 1 0.000000140 -0.000000829 -0.000000471 41 1 -0.000000349 0.000003177 0.000000590 42 1 0.000000474 -0.000003152 0.000002855 43 1 0.000000590 -0.000003332 -0.000001829 44 1 -0.000000113 0.000001330 0.000005009 45 1 0.000000078 -0.000002573 -0.000001753 46 1 -0.000000450 0.000001211 -0.000000379 47 1 -0.000000011 -0.000001217 -0.000001515 48 1 -0.000000103 0.000002172 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002466 RMS 0.000000470 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -1.32D-10 DEPred=-4.70D-10 R= 2.82D-01 Trust test= 2.82D-01 RLast= 3.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00207 0.00293 0.00323 0.00489 0.00597 Eigenvalues --- 0.00709 0.01014 0.01151 0.01533 0.01726 Eigenvalues --- 0.01763 0.01875 0.02008 0.02072 0.02099 Eigenvalues --- 0.02121 0.02152 0.02161 0.02187 0.02202 Eigenvalues --- 0.02211 0.02218 0.02224 0.02248 0.02261 Eigenvalues --- 0.02277 0.02284 0.02331 0.02421 0.02472 Eigenvalues --- 0.02538 0.02841 0.02995 0.03907 0.04190 Eigenvalues --- 0.04962 0.05240 0.05520 0.05598 0.05610 Eigenvalues --- 0.05693 0.05862 0.06509 0.06759 0.07004 Eigenvalues --- 0.07963 0.08251 0.08486 0.09323 0.12282 Eigenvalues --- 0.12873 0.14316 0.15058 0.15335 0.15827 Eigenvalues --- 0.15980 0.15991 0.16000 0.16006 0.16011 Eigenvalues --- 0.16022 0.16057 0.16129 0.16365 0.16780 Eigenvalues --- 0.17658 0.19300 0.20087 0.21300 0.21899 Eigenvalues --- 0.22376 0.22590 0.22717 0.23374 0.23774 Eigenvalues --- 0.24111 0.24215 0.24597 0.24860 0.24970 Eigenvalues --- 0.25189 0.25741 0.25811 0.26544 0.27479 Eigenvalues --- 0.28240 0.29233 0.29839 0.31141 0.31855 Eigenvalues --- 0.32333 0.33025 0.33822 0.34095 0.34525 Eigenvalues --- 0.34561 0.34668 0.34727 0.34883 0.35188 Eigenvalues --- 0.35430 0.35507 0.35536 0.35552 0.35659 Eigenvalues --- 0.35702 0.35805 0.36002 0.36066 0.36230 Eigenvalues --- 0.36946 0.40249 0.41643 0.42351 0.42578 Eigenvalues --- 0.42873 0.43631 0.44508 0.45557 0.46103 Eigenvalues --- 0.46623 0.47120 0.47383 0.47468 0.47870 Eigenvalues --- 0.48086 0.49260 0.49618 0.50595 0.51135 Eigenvalues --- 0.52266 0.53525 0.54741 0.55925 0.61092 Eigenvalues --- 0.63438 0.65577 1.28114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.58089202D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65777 0.34223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24320 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00001 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90265 -0.00000 -0.00000 -0.00000 -0.00001 2.90264 R19 2.89527 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.13860 D115 3.14079 -0.00000 -0.00000 -0.00001 -0.00001 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14014 -0.00000 -0.00000 -0.00001 -0.00001 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00530 -0.00000 -0.00000 -0.00001 -0.00001 -0.00531 D121 0.00348 0.00000 0.00000 0.00001 0.00001 0.00349 D122 -3.14111 0.00000 0.00001 0.00001 0.00002 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00130 0.00000 0.00000 0.00001 0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.812841D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710385 2.595249 2 9 0 -3.549829 -0.978212 1.772340 3 9 0 -6.993191 -0.952005 -1.392007 4 8 0 -0.814884 0.230075 -1.271363 5 7 0 -2.110079 2.017353 0.699207 6 7 0 1.553241 -1.056711 0.251097 7 7 0 -1.842797 2.724428 -0.423227 8 7 0 -3.649888 3.570812 0.627707 9 7 0 8.624520 1.004080 -1.666993 10 6 0 -1.512280 -0.225108 -0.138772 11 6 0 -0.879979 -1.585528 0.283933 12 6 0 -1.358411 0.815107 0.998537 13 6 0 -2.998293 -0.432525 -0.467524 14 6 0 -0.817010 -2.562813 -0.894329 15 6 0 0.486855 -1.414914 0.895941 16 6 0 -3.943198 -0.794303 0.490864 17 6 0 -3.470601 -0.256802 -1.768116 18 6 0 2.655279 -0.988005 1.077178 19 6 0 -5.286951 -0.974733 0.214127 20 6 0 -4.810343 -0.427882 -2.099000 21 6 0 -3.193748 2.528178 1.301859 22 6 0 2.412472 -1.306183 2.384748 23 6 0 -5.696822 -0.783864 -1.096123 24 6 0 3.949623 -0.574726 0.501329 25 6 0 -2.793019 3.643548 -0.419602 26 6 0 5.148117 -0.723214 1.210006 27 6 0 3.983958 -0.018651 -0.783087 28 6 0 6.352228 -0.316886 0.657962 29 6 0 5.182992 0.389147 -1.346092 30 6 0 6.372904 0.242804 -0.624776 31 6 0 7.618177 0.663653 -1.201700 32 1 0 -1.534009 -2.002956 1.054643 33 1 0 -0.303003 1.077060 1.095178 34 1 0 -1.721715 0.427252 1.949148 35 1 0 -0.154824 -2.176469 -1.669793 36 1 0 -1.811707 -2.712830 -1.320742 37 1 0 -0.436265 -3.529582 -0.556723 38 1 0 -1.005257 1.178537 -1.369918 39 1 0 -2.756059 0.014945 -2.535254 40 1 0 -5.984591 -1.252054 0.993878 41 1 0 -5.164909 -0.289080 -3.112960 42 1 0 -3.601816 2.117745 2.214103 43 1 0 3.096830 -1.312841 3.220005 44 1 0 -2.862537 4.390551 -1.196946 45 1 0 5.149738 -1.171100 2.197593 46 1 0 3.056659 0.090889 -1.332807 47 1 0 7.276216 -0.436475 1.212052 48 1 0 5.201946 0.821491 -2.340055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603216 4.266616 6.291530 0.000000 5 N 5.071103 3.492549 6.085642 2.958891 0.000000 6 N 2.560267 5.325567 8.703578 3.095435 4.803185 7 N 5.961726 4.630768 6.401660 2.828027 1.353237 8 N 7.154755 4.691888 5.976018 4.775378 2.188460 9 N 9.349831 12.805204 15.742134 9.479343 11.038896 10 C 3.851554 2.893289 5.669159 1.405815 2.467428 11 C 2.835541 3.116454 6.370360 2.391568 3.829667 12 C 3.661449 2.935485 6.370881 2.406269 1.449137 13 C 5.012205 2.370434 4.133248 2.419188 2.855186 14 C 3.922245 4.134051 6.402155 2.818223 5.018894 15 C 1.745966 4.153746 7.835821 3.016242 4.308506 16 C 5.231405 1.353050 3.587831 3.733784 3.362907 17 C 6.247540 3.614075 3.610181 2.745296 3.620840 18 C 2.535068 6.243934 9.959475 4.363645 5.646563 19 C 6.538400 2.333588 2.343382 4.863911 4.390945 20 C 7.394977 4.108410 2.353587 4.132987 4.593535 21 C 5.937465 3.555687 5.814151 4.190673 1.341071 22 C 1.716225 6.002636 10.141786 5.113029 5.860069 23 C 7.493170 3.588235 1.340296 4.989198 4.892315 24 C 3.982659 7.617089 11.111807 5.146908 6.593786 25 C 7.096666 5.170883 6.301279 4.036126 2.088695 26 C 4.708264 8.719834 12.419105 6.528654 7.775155 27 C 4.968181 8.013046 11.033573 4.830027 6.593921 28 C 6.082094 9.986487 13.516877 7.442376 8.778440 29 C 6.286811 9.373177 12.249907 6.000450 7.747463 30 C 6.761081 10.280937 13.441306 7.216822 8.767152 31 C 8.192485 11.673259 14.701654 8.444487 10.004244 32 H 2.777001 2.372492 6.073983 3.303615 4.076896 33 H 3.338487 3.901867 7.420364 2.565136 2.075203 34 H 3.336950 2.312702 6.391723 3.351554 2.059515 35 H 4.386435 4.980979 6.952679 2.527030 5.198396 36 H 4.789840 3.949320 5.472967 3.107537 5.152073 37 H 3.830188 4.650624 7.094709 3.845658 5.928533 38 H 5.213157 4.582597 6.355710 0.972386 2.491088 39 H 6.453407 4.491302 4.493918 2.326341 3.858583 40 H 6.945151 2.570810 2.607633 5.835572 5.078159 41 H 8.347632 5.191295 2.596876 4.752234 5.402244 42 H 5.814347 3.127748 5.824845 4.845489 2.128443 43 H 2.453393 6.810711 11.099973 6.152600 6.675067 44 H 8.044218 6.173543 6.755979 4.637669 3.129482 45 H 4.442695 8.712090 12.664279 7.040856 8.069469 46 H 4.894761 7.377710 10.103991 3.874531 5.876693 47 H 6.784175 10.854061 14.514230 8.489848 9.715287 48 H 7.107567 9.835867 12.359832 6.139554 8.008302 6 7 8 9 10 6 N 0.000000 7 N 5.126870 0.000000 8 N 6.973404 2.255306 0.000000 9 N 7.611104 10.680415 12.748131 0.000000 10 C 3.200154 2.981596 4.423332 10.324780 0.000000 11 C 2.490239 4.472451 5.863311 10.042295 1.558598 12 C 3.541199 2.429310 3.603095 10.334393 1.548933 13 C 4.649999 3.362065 4.201287 11.772525 1.536012 14 C 3.032892 5.406393 6.925543 10.122362 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546137 16 C 5.507921 4.198656 4.377098 12.877812 2.574837 17 C 5.473214 3.653246 4.519153 12.161085 2.547702 18 C 1.378991 6.022131 7.793585 6.865181 4.407845 19 C 6.840783 5.094331 4.849021 14.176859 3.864533 20 C 6.812752 4.642371 4.977062 13.517865 3.841982 21 C 6.040649 2.199887 1.322737 12.280407 3.533176 22 C 2.313651 6.499066 7.976496 7.768105 4.789631 23 C 7.379218 5.254942 5.111236 14.443803 4.328870 24 C 2.457147 6.729884 8.657599 5.389703 5.510386 25 C 6.436789 1.322013 1.355127 11.784862 4.084807 26 C 3.735486 7.964079 9.807274 4.831774 6.813824 27 C 2.838219 6.450197 8.552788 4.833434 5.537725 28 C 4.872695 8.807780 10.731143 3.509084 7.905296 29 C 4.220972 7.461026 9.593677 3.510731 6.830930 30 C 5.068041 8.584684 10.634881 2.595290 7.913992 31 C 6.469445 9.714053 11.779965 1.159790 9.234986 32 H 3.327489 4.962621 5.977132 10.938248 2.141368 33 H 2.951457 2.718517 4.199877 9.345351 2.163475 34 H 3.976288 3.304518 3.917400 10.975144 2.197464 35 H 2.803777 5.331226 7.108109 9.337707 2.827458 36 H 4.066483 5.510923 6.830778 11.083778 2.770464 37 H 3.275026 6.411614 7.883264 10.192380 3.500292 38 H 3.764298 1.996866 4.087488 9.635937 1.934686 39 H 5.242353 3.554716 4.842256 11.456432 2.710671 40 H 7.576860 5.913971 5.370750 15.019870 4.726424 41 H 7.552462 5.229945 5.584500 13.925209 4.710794 42 H 6.364368 3.227649 2.151829 12.875808 3.923154 43 H 3.355992 7.346604 8.722860 7.733448 5.805898 44 H 7.160209 2.101066 2.149709 11.985057 4.924147 45 H 4.091053 8.422551 10.118482 5.633874 7.122920 46 H 2.466983 5.636269 7.805847 5.652138 4.732947 47 H 5.836143 9.788862 11.652448 3.490275 8.894215 48 H 4.853325 7.544786 9.732489 3.492901 7.142958 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909782 3.078682 0.000000 15 C 1.507282 2.896295 3.869158 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849602 4.491616 17 C 3.561986 3.642074 1.394810 3.622532 4.909163 18 C 3.672101 4.400808 5.887066 4.292279 2.217467 19 C 4.449645 4.387738 2.448794 4.871451 5.830563 20 C 4.739860 4.801623 2.438290 4.685708 6.164755 21 C 4.828279 2.528849 3.454660 6.032438 5.409213 22 C 3.915571 4.543238 6.178602 4.770852 2.436467 23 C 5.074366 5.076033 2.792961 5.197878 6.527205 24 C 4.939033 5.509454 7.016583 5.349874 3.585024 25 C 5.612301 3.474089 4.081519 6.530611 6.170596 26 C 6.159475 6.689249 8.322416 6.587495 4.722758 27 C 5.220299 5.693000 7.001621 5.434559 4.122913 28 C 7.352155 7.800728 9.418723 7.671491 5.972010 29 C 6.581485 6.961945 8.269247 6.702103 5.507726 30 C 7.534777 7.920600 9.396815 7.722630 6.301283 31 C 8.915413 9.243544 10.698133 9.036423 7.718567 32 H 1.093615 2.824086 2.631991 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179835 2.621737 34 H 2.744585 1.089074 2.865165 4.224257 3.062777 35 H 2.166127 4.185467 3.545717 1.090457 2.752219 36 H 2.171154 4.246278 2.708461 1.092591 3.446978 37 H 2.164008 4.705901 4.020412 1.092515 2.726573 38 H 3.223504 2.422061 2.716989 3.776152 3.753199 39 H 3.745531 3.883472 2.129417 3.619030 4.932959 40 H 5.164522 5.067022 3.424223 5.655732 6.474236 41 H 5.619634 5.710785 3.422446 5.384831 7.020059 42 H 4.984795 2.864844 3.749565 6.270974 5.561876 43 H 4.950747 5.414080 7.177977 5.814493 3.496236 44 H 6.468157 4.457167 4.879810 7.254310 7.021540 45 H 6.339664 6.909324 8.604577 6.862866 4.847290 46 H 4.573986 5.045048 6.138821 4.715900 3.720034 47 H 8.288863 8.727476 10.410885 8.628931 6.866781 48 H 7.047615 7.361014 8.504284 7.054890 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793877 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154216 6.828261 4.223156 4.787224 22 C 6.651568 7.277228 1.367455 8.006408 8.546606 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895882 7.766028 1.475713 9.249691 9.138943 25 C 4.674011 4.182145 7.305859 5.286759 4.844225 26 C 9.119990 9.130666 2.510378 10.485498 10.497983 27 C 8.066250 7.523128 2.483067 9.373275 8.901619 28 C 10.307844 10.118174 3.780684 11.666201 11.498528 29 C 9.384151 8.687924 3.762727 10.673057 10.054906 30 C 10.427952 9.922269 4.269926 11.753228 11.299918 31 C 11.775219 11.141322 5.705402 13.085534 12.508585 32 H 2.753703 3.842840 4.310542 3.980990 4.812555 33 H 4.137416 4.473401 3.607805 5.461304 5.725708 34 H 2.924684 4.164684 4.682026 4.205564 5.163175 35 H 4.574996 3.832645 4.105481 5.597503 4.991555 36 H 3.392037 2.997357 5.355279 4.177813 3.849479 37 H 4.569219 4.624474 4.322833 5.536300 5.579581 38 H 3.998263 2.880396 4.907312 5.047640 4.194141 39 H 3.349861 1.083013 6.583172 3.865743 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400900 4.638293 7.077395 4.050063 5.152050 43 H 7.568295 8.314309 2.211830 8.912767 9.570703 44 H 5.558709 4.721638 8.034102 6.054352 5.274935 45 H 9.259394 9.532735 2.740653 10.625308 10.872731 46 H 7.287478 6.550993 2.670795 8.552449 7.921231 47 H 11.248262 11.153823 4.655688 12.614227 12.531880 48 H 9.708684 8.758020 4.630040 10.943821 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877839 0.000000 23 C 4.794300 8.840245 0.000000 24 C 7.829215 2.538727 9.780056 0.000000 25 C 2.089991 7.711119 5.337764 8.006570 0.000000 26 C 8.953585 3.033748 11.087587 1.400235 9.207924 27 C 7.896379 3.763308 9.716020 1.400044 7.711759 28 C 9.981716 4.413862 12.185011 2.421472 10.024057 29 C 9.041950 4.946625 10.945720 2.421407 8.664078 30 C 10.022758 5.209762 12.122478 2.794415 9.778614 31 C 11.253532 6.621346 13.393866 4.229914 10.857460 32 H 4.831876 4.222486 4.841589 5.693525 5.970051 33 H 3.241121 3.836228 6.112128 4.600639 3.883503 34 H 2.645704 4.504004 5.151888 5.938368 4.135604 35 H 6.340305 4.877265 5.743011 4.911806 6.511193 36 H 6.021316 5.792496 4.343441 6.409708 6.494503 37 H 6.910463 4.659513 5.958471 5.393205 7.551615 38 H 3.708021 5.652630 5.092815 5.579098 3.189901 39 H 4.607749 7.257101 3.370057 7.384762 4.200489 40 H 4.708908 8.511646 2.161045 9.969453 6.012568 41 H 5.595806 9.416794 2.143682 9.809148 5.324059 42 H 1.080353 6.922720 4.875037 8.198001 3.149385 43 H 7.616041 1.079835 9.810051 2.943343 8.514860 44 H 3.134033 8.550265 5.900670 8.599048 1.080329 45 H 9.170646 2.746980 11.342238 2.161770 9.649763 46 H 7.207595 4.023308 8.800264 2.145806 6.904640 47 H 10.881974 5.078150 13.181352 3.404476 10.986281 48 H 9.309350 5.884890 11.086373 3.404585 8.693193 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805342 6.145135 8.074214 7.523549 8.389467 33 H 5.741853 4.806922 6.813688 6.043936 6.944203 34 H 7.004605 6.341817 8.210326 7.650819 8.495996 35 H 6.206962 4.750994 7.156691 5.931226 7.039615 36 H 7.668273 6.413845 8.735311 7.651713 8.729719 37 H 6.494794 5.649447 7.607924 6.896056 7.784620 38 H 6.938060 5.164290 7.776964 6.238439 7.474496 39 H 8.777690 6.964125 9.657517 8.036333 9.329512 40 H 11.147357 10.200533 12.376772 11.527529 12.552383 41 H 11.190845 9.444745 12.118790 10.519547 11.815037 42 H 9.254219 8.431565 10.364940 9.635138 10.538959 43 H 2.931814 4.299613 4.260705 5.300762 5.285360 44 H 9.803804 8.153945 10.512494 8.986879 10.140244 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257823 3.317155 0.000000 34 H 9.859884 2.596399 1.778836 0.000000 35 H 8.288845 3.058563 4.272291 4.725595 0.000000 36 H 10.016862 2.494693 4.740899 4.534358 1.776170 37 H 9.103475 2.476313 4.895680 4.856780 1.774556 38 H 8.640429 4.034845 2.565181 3.477634 3.474079 39 H 10.479692 4.295660 4.508393 4.620577 3.509663 40 H 13.911355 4.513893 6.141293 4.680248 6.475791 41 H 12.960243 5.787031 6.573651 6.163899 5.544900 42 H 11.818220 4.753983 3.635544 2.542193 6.738447 43 H 6.625751 5.158462 4.667482 5.278388 5.935422 44 H 11.123630 6.907356 4.773287 5.187207 7.119061 45 H 4.584179 6.831602 6.000161 7.059272 6.641221 46 H 4.599205 5.581966 4.260866 5.806654 3.945643 47 H 2.674587 8.949788 7.729748 9.069294 8.158000 48 H 2.675619 8.054475 6.493890 8.154126 6.175112 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811593 0.000000 39 H 3.131708 4.675436 2.403594 0.000000 40 H 4.990421 6.194790 6.024041 4.948079 0.000000 41 H 4.508944 6.276566 4.742869 2.495744 4.297129 42 H 6.247726 7.042052 4.524316 5.262458 4.303733 43 H 6.831698 5.626755 6.640894 8.315187 9.350484 44 H 7.181754 8.308140 3.714356 4.576935 6.810721 45 H 7.950933 6.659739 7.492122 9.290219 11.199499 46 H 5.618005 5.090249 4.205178 5.936273 9.431923 47 H 9.705008 8.495777 8.823697 10.718797 13.287655 48 H 7.919707 7.341767 6.292696 8.001154 11.855519 41 42 43 44 45 41 H 0.000000 42 H 6.050923 0.000000 43 H 10.459965 7.592932 0.000000 44 H 5.556165 4.165025 9.356933 0.000000 45 H 11.634942 9.349142 2.297792 10.327216 0.000000 46 H 8.420660 7.811786 4.764470 7.317269 4.293870 47 H 13.172283 11.218721 4.718808 11.484675 2.456190 48 H 10.454781 9.996342 6.316736 8.892737 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632185953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210745302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 0.000007 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2718 1973. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000355 -0.000002668 -0.000001715 2 9 0.000000239 -0.000001836 -0.000000517 3 9 -0.000000249 0.000001438 0.000000068 4 8 -0.000000149 0.000001112 0.000000369 5 7 -0.000000028 -0.000000713 0.000002389 6 7 -0.000000018 -0.000000213 -0.000001279 7 7 0.000000150 0.000000394 0.000003216 8 7 -0.000000151 -0.000000579 0.000004284 9 7 -0.000000092 0.000001649 -0.000000091 10 6 -0.000000013 0.000000189 0.000000130 11 6 0.000000047 -0.000000421 -0.000001283 12 6 0.000000198 -0.000000992 0.000001141 13 6 -0.000000102 0.000000429 0.000000042 14 6 -0.000000142 0.000000909 -0.000002422 15 6 0.000000162 -0.000000957 -0.000001500 16 6 0.000000087 -0.000000500 -0.000000109 17 6 -0.000000298 0.000001784 0.000000283 18 6 0.000000074 -0.000001132 -0.000001364 19 6 0.000000074 -0.000000223 -0.000000118 20 6 -0.000000228 0.000002203 0.000000305 21 6 0.000000361 -0.000001277 0.000003059 22 6 0.000000306 -0.000002580 -0.000001485 23 6 -0.000000118 0.000001172 0.000000069 24 6 0.000000045 -0.000000488 -0.000000992 25 6 -0.000000053 0.000000367 0.000004343 26 6 0.000000261 -0.000001352 -0.000001189 27 6 -0.000000093 0.000000762 -0.000000619 28 6 0.000000174 -0.000000723 -0.000001008 29 6 -0.000000195 0.000001333 -0.000000325 30 6 -0.000000032 0.000000580 -0.000000591 31 6 -0.000000423 0.000001097 -0.000000218 32 1 0.000000149 -0.000001053 -0.000001785 33 1 0.000000137 -0.000001141 0.000001260 34 1 0.000000289 -0.000002005 0.000000774 35 1 -0.000000250 0.000001655 -0.000002136 36 1 -0.000000196 0.000001366 -0.000002403 37 1 -0.000000124 0.000000572 -0.000003451 38 1 -0.000000177 0.000001473 0.000001430 39 1 -0.000000323 0.000002602 0.000000503 40 1 0.000000124 -0.000001012 -0.000000324 41 1 -0.000000435 0.000003197 0.000000499 42 1 0.000000339 -0.000002249 0.000002696 43 1 0.000000462 -0.000003371 -0.000001665 44 1 -0.000000126 0.000001204 0.000004979 45 1 0.000000308 -0.000002289 -0.000001892 46 1 -0.000000141 0.000001309 -0.000000238 47 1 0.000000151 -0.000001337 -0.000001340 48 1 -0.000000340 0.000002314 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004979 RMS 0.000001370 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 0.000000046 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 55 57 65 95 101 102 103 DE= -3.17D-10 DEPred=-2.81D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00172 0.00234 0.00329 0.00371 0.00459 Eigenvalues --- 0.00615 0.00986 0.01158 0.01531 0.01734 Eigenvalues --- 0.01793 0.01858 0.01988 0.02065 0.02096 Eigenvalues --- 0.02116 0.02147 0.02156 0.02187 0.02198 Eigenvalues --- 0.02211 0.02213 0.02220 0.02244 0.02262 Eigenvalues --- 0.02277 0.02282 0.02329 0.02424 0.02482 Eigenvalues --- 0.02527 0.02821 0.03050 0.03890 0.04228 Eigenvalues --- 0.04948 0.05303 0.05465 0.05602 0.05640 Eigenvalues --- 0.05695 0.05911 0.06478 0.06686 0.06904 Eigenvalues --- 0.08030 0.08258 0.08568 0.09309 0.12055 Eigenvalues --- 0.12693 0.13062 0.15001 0.15391 0.15871 Eigenvalues --- 0.15991 0.15994 0.15998 0.16006 0.16008 Eigenvalues --- 0.16051 0.16094 0.16129 0.16335 0.16655 Eigenvalues --- 0.17566 0.18861 0.19520 0.20981 0.21791 Eigenvalues --- 0.22171 0.22540 0.22744 0.23390 0.23911 Eigenvalues --- 0.24110 0.24213 0.24482 0.24881 0.24979 Eigenvalues --- 0.25199 0.25723 0.25780 0.26786 0.27518 Eigenvalues --- 0.27892 0.29131 0.29607 0.31502 0.32089 Eigenvalues --- 0.32272 0.32826 0.33987 0.34292 0.34480 Eigenvalues --- 0.34550 0.34682 0.34714 0.34855 0.35232 Eigenvalues --- 0.35456 0.35508 0.35539 0.35602 0.35653 Eigenvalues --- 0.35692 0.35764 0.36004 0.36073 0.36328 Eigenvalues --- 0.37125 0.40478 0.42002 0.42259 0.42557 Eigenvalues --- 0.42772 0.43636 0.43954 0.45358 0.46190 Eigenvalues --- 0.46324 0.46687 0.47381 0.47627 0.47861 Eigenvalues --- 0.48108 0.49258 0.49594 0.51242 0.51361 Eigenvalues --- 0.52495 0.53618 0.54813 0.56005 0.61330 Eigenvalues --- 0.63194 0.66103 1.28549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.84074283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72149872D-03 Quartic linear search produced a step of -0.00906. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A58 2.11144 0.00000 -0.00000 -0.00000 -0.00000 2.11144 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 0.00000 -0.00000 -0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09640 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75215 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36227 D8 3.03667 -0.00000 -0.00000 -0.00000 -0.00000 3.03666 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 -0.00001 -0.00001 -1.03001 D11 1.05495 -0.00000 0.00000 -0.00001 -0.00001 1.05495 D12 3.11939 -0.00000 -0.00000 -0.00001 -0.00001 3.11938 D13 1.96928 -0.00000 -0.00000 -0.00001 -0.00001 1.96926 D14 -2.22895 -0.00000 -0.00000 -0.00001 -0.00001 -2.22896 D15 -0.16452 -0.00000 -0.00000 -0.00001 -0.00001 -0.16453 D16 -0.01686 0.00000 -0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00001 -3.02801 D19 0.11924 -0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D22 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D23 -3.12655 -0.00000 -0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 0.00000 -0.00000 0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 -0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 -0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 0.00000 -0.00001 -0.00001 -0.91327 D31 1.25626 -0.00000 0.00000 -0.00001 -0.00001 1.25626 D32 -2.98095 0.00000 0.00000 -0.00001 -0.00001 -2.98095 D33 -2.98382 -0.00000 0.00000 -0.00001 -0.00001 -2.98383 D34 -0.81429 -0.00000 0.00000 -0.00001 -0.00001 -0.81430 D35 1.23168 -0.00000 0.00000 -0.00001 -0.00001 1.23168 D36 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D37 -2.93105 -0.00000 0.00000 -0.00001 -0.00001 -2.93106 D38 -0.88508 -0.00000 0.00000 -0.00001 -0.00001 -0.88508 D39 1.23354 0.00000 -0.00000 0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 -0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 -0.00000 0.00000 0.00000 -2.99522 D43 1.20396 0.00000 -0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 -0.00000 0.00000 0.00000 -0.90284 D45 -0.88562 0.00000 -0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 -0.00000 0.00000 0.00000 -2.96962 D47 1.20677 -0.00000 -0.00000 0.00000 0.00000 1.20677 D48 -3.06490 -0.00000 -0.00000 -0.00000 -0.00000 -3.06490 D49 0.07177 -0.00000 -0.00000 -0.00000 -0.00000 0.07177 D50 1.15601 -0.00000 -0.00000 -0.00000 -0.00000 1.15600 D51 -1.99050 -0.00000 -0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96255 -0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17412 -0.00000 -0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 0.00000 0.00000 0.00000 0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 0.00000 0.00000 -3.07230 D57 -1.07047 -0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 -0.00000 0.00000 0.00000 0.00000 1.05784 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93028 -0.00000 0.00000 -0.00001 -0.00001 1.93027 D64 -1.21955 -0.00000 0.00000 -0.00001 -0.00001 -1.21956 D65 -2.17294 -0.00000 0.00000 -0.00001 -0.00001 -2.17295 D66 0.96042 -0.00000 0.00000 -0.00001 -0.00001 0.96041 D67 -0.10463 -0.00000 0.00000 -0.00001 -0.00001 -0.10464 D68 3.02873 -0.00000 0.00000 -0.00001 -0.00001 3.02872 D69 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D70 3.13222 -0.00000 0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 0.00000 -0.00465 D73 -3.13426 0.00000 -0.00000 0.00000 0.00000 -3.13425 D74 0.01503 0.00000 -0.00000 0.00000 0.00000 0.01503 D75 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 -0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12305 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92862 -0.00000 0.00000 -0.00003 -0.00003 -2.92866 D90 0.21468 -0.00000 -0.00000 -0.00004 -0.00004 0.21465 D91 0.22807 -0.00000 -0.00000 -0.00004 -0.00004 0.22803 D92 -2.91181 -0.00000 -0.00000 -0.00004 -0.00004 -2.91185 D93 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02509 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.065879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710364 2.595252 2 9 0 -3.549834 -0.978233 1.772330 3 9 0 -6.993183 -0.952004 -1.392030 4 8 0 -0.814880 0.230093 -1.271349 5 7 0 -2.110095 2.017352 0.699228 6 7 0 1.553246 -1.056707 0.251096 7 7 0 -1.842807 2.724440 -0.423196 8 7 0 -3.649920 3.570796 0.627725 9 7 0 8.624531 1.004039 -1.667013 10 6 0 -1.512281 -0.225100 -0.138765 11 6 0 -0.879976 -1.585520 0.283934 12 6 0 -1.358422 0.815108 0.998553 13 6 0 -2.998291 -0.432520 -0.467525 14 6 0 -0.817004 -2.562799 -0.894332 15 6 0 0.486859 -1.414904 0.895942 16 6 0 -3.943198 -0.794313 0.490855 17 6 0 -3.470594 -0.256785 -1.768118 18 6 0 2.655283 -0.987997 1.077177 19 6 0 -5.286950 -0.974744 0.214110 20 6 0 -4.810334 -0.427866 -2.099009 21 6 0 -3.193776 2.528160 1.301873 22 6 0 2.412475 -1.306166 2.384750 23 6 0 -5.696816 -0.783862 -1.096139 24 6 0 3.949629 -0.574725 0.501325 25 6 0 -2.793040 3.643549 -0.419573 26 6 0 5.148117 -0.723174 1.210019 27 6 0 3.983970 -0.018701 -0.783113 28 6 0 6.352230 -0.316856 0.657971 29 6 0 5.183006 0.389086 -1.346123 30 6 0 6.372912 0.242783 -0.624789 31 6 0 7.618186 0.663622 -1.201718 32 1 0 -1.534004 -2.002954 1.054643 33 1 0 -0.303016 1.077066 1.095201 34 1 0 -1.721728 0.427244 1.949160 35 1 0 -0.154819 -2.176451 -1.669795 36 1 0 -1.811700 -2.712817 -1.320746 37 1 0 -0.436257 -3.529569 -0.556729 38 1 0 -1.005256 1.178555 -1.369898 39 1 0 -2.756050 0.014972 -2.535250 40 1 0 -5.984593 -1.252076 0.993855 41 1 0 -5.164897 -0.289054 -3.112969 42 1 0 -3.601850 2.117715 2.214108 43 1 0 3.096833 -1.312823 3.220006 44 1 0 -2.862556 4.390559 -1.196911 45 1 0 5.149734 -1.171020 2.197624 46 1 0 3.056676 0.090809 -1.332846 47 1 0 7.276213 -0.436414 1.212075 48 1 0 5.201965 0.821390 -2.340103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603205 4.266616 6.291530 0.000000 5 N 5.071091 3.492553 6.085637 2.958893 0.000000 6 N 2.560267 5.325574 8.703578 3.095434 4.803200 7 N 5.961711 4.630773 6.401660 2.828031 1.353237 8 N 7.154744 4.691887 5.975997 4.775377 2.188461 9 N 9.349832 12.805220 15.742132 9.479348 11.038936 10 C 3.851547 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829667 12 C 3.661437 2.935488 6.370879 2.406270 1.449137 13 C 5.012204 2.370434 4.133248 2.419188 2.855184 14 C 3.922251 4.134041 6.402152 2.818226 5.018895 15 C 1.745966 4.153748 7.835823 3.016237 4.308508 16 C 5.231407 1.353049 3.587831 3.733784 3.362907 17 C 6.247539 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243942 9.959477 4.363639 5.646574 19 C 6.538405 2.333588 2.343382 4.863910 4.390943 20 C 7.394979 4.108410 2.353587 4.132987 4.593529 21 C 5.937455 3.555686 5.814133 4.190671 1.341071 22 C 1.716224 6.002643 10.141790 5.113020 5.860068 23 C 7.493174 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617100 11.111808 5.146907 6.593806 25 C 7.096652 5.170885 6.301269 4.036127 2.088695 26 C 4.708263 8.719840 12.419106 6.528648 7.775155 27 C 4.968183 8.013065 11.033573 4.830035 6.593973 28 C 6.082093 9.986495 13.516877 7.442372 8.778450 29 C 6.286813 9.373196 12.249907 6.000459 7.747518 30 C 6.761081 10.280951 13.441305 7.216825 8.767185 31 C 8.192486 11.673274 14.701653 8.444490 10.004281 32 H 2.777002 2.372488 6.073989 3.303615 4.076893 33 H 3.338470 3.901869 7.420363 2.565137 2.075203 34 H 3.336941 2.312705 6.391722 3.351554 2.059515 35 H 4.386439 4.980972 6.952672 2.527033 5.198399 36 H 4.789844 3.949305 5.472962 3.107541 5.152071 37 H 3.830198 4.650613 7.094706 3.845660 5.928532 38 H 5.213143 4.582599 6.355709 0.972386 2.491091 39 H 6.453404 4.491302 4.493918 2.326341 3.858578 40 H 6.945157 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752233 5.402237 42 H 5.814341 3.127742 5.824822 4.845485 2.128442 43 H 2.453393 6.810719 11.099977 6.152590 6.675064 44 H 8.044203 6.173546 6.755970 4.637671 3.129481 45 H 4.442694 8.712090 12.664281 7.040846 8.069450 46 H 4.894765 7.377733 10.103991 3.874549 5.876770 47 H 6.784173 10.854066 14.514230 8.489842 9.715285 48 H 7.107570 9.835891 12.359831 6.139568 8.008376 6 7 8 9 10 6 N 0.000000 7 N 5.126882 0.000000 8 N 6.973418 2.255307 0.000000 9 N 7.611104 10.680451 12.748185 0.000000 10 C 3.200159 2.981599 4.423328 10.324790 0.000000 11 C 2.490239 4.472453 5.863308 10.042294 1.558598 12 C 3.541213 2.429310 3.603095 10.334423 1.548934 13 C 4.650001 3.362068 4.201277 11.772531 1.536012 14 C 3.032887 5.406398 6.925537 10.122350 2.553259 15 C 1.296654 4.929668 6.483986 8.868018 2.546136 16 C 5.507925 4.198660 4.377090 12.877822 2.574837 17 C 5.473214 3.653246 4.519137 12.161084 2.547702 18 C 1.378991 6.022136 7.793599 6.865181 4.407847 19 C 6.840786 5.094334 4.849008 14.176865 3.864532 20 C 6.812751 4.642369 4.977041 13.517861 3.841982 21 C 6.040664 2.199887 1.322737 12.280457 3.533172 22 C 2.313651 6.499059 7.976498 7.768106 4.789628 23 C 7.379219 5.254942 5.111216 14.443804 4.328870 24 C 2.457147 6.729899 8.657624 5.389703 5.510391 25 C 6.436801 1.322013 1.355127 11.784908 4.084806 26 C 3.735489 7.964073 9.807278 4.831774 6.813824 27 C 2.838216 6.450248 8.552849 4.833434 5.537740 28 C 4.872697 8.807783 10.731158 3.509084 7.905298 29 C 4.220970 7.461080 9.593744 3.510732 6.830944 30 C 5.068040 8.584714 10.634925 2.595290 7.914000 31 C 6.469444 9.714086 11.780015 1.159791 9.234995 32 H 3.327488 4.962621 5.977126 10.938247 2.141368 33 H 2.951476 2.718515 4.199879 9.345388 2.163476 34 H 3.976303 3.304518 3.917401 10.975176 2.197464 35 H 2.803771 5.331233 7.108106 9.337693 2.827460 36 H 4.066479 5.510928 6.830767 11.083765 2.770464 37 H 3.275019 6.411618 7.883257 10.192360 3.500292 38 H 3.764300 1.996872 4.087488 9.635951 1.934686 39 H 5.242351 3.554715 4.842240 11.456427 2.710671 40 H 7.576864 5.913975 5.370740 15.019880 4.726424 41 H 7.552460 5.229943 5.584477 13.925200 4.710794 42 H 6.364384 3.227649 2.151829 12.875860 3.923148 43 H 3.355993 7.346595 8.722862 7.733451 5.805895 44 H 7.160219 2.101066 2.149709 11.985103 4.924147 45 H 4.091059 8.422525 10.118463 5.633873 7.122915 46 H 2.466976 5.636348 7.805933 5.652138 4.732969 47 H 5.836146 9.788853 11.652450 3.490274 8.894214 48 H 4.853320 7.544863 9.732580 3.492902 7.142978 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849595 4.491618 17 C 3.561988 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400818 5.887067 4.292276 2.217467 19 C 4.449645 4.387738 2.448794 4.871445 5.830566 20 C 4.739863 4.801621 2.438290 4.685709 6.164756 21 C 4.828275 2.528849 3.454650 6.032431 5.409215 22 C 3.915571 4.543238 6.178602 4.770853 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509472 7.016586 5.349868 3.585024 25 C 5.612300 3.474088 4.081516 6.530611 6.170596 26 C 6.159479 6.689251 8.322416 6.587502 4.722760 27 C 5.220296 5.693042 7.001630 5.434535 4.122911 28 C 7.352157 7.800737 9.418724 7.671494 5.972011 29 C 6.581482 6.961988 8.269256 6.702079 5.507725 30 C 7.534776 7.920627 9.396820 7.722619 6.301283 31 C 8.915411 9.243573 10.698138 9.036411 7.718567 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744584 1.089074 2.865166 4.224255 3.062782 35 H 2.166128 4.185470 3.545713 1.090457 2.752218 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422062 2.716989 3.776154 3.753194 39 H 3.745534 3.883470 2.129417 3.619035 4.932958 40 H 5.164522 5.067023 3.424223 5.655724 6.474240 41 H 5.619637 5.710782 3.422446 5.384834 7.020060 42 H 4.984789 2.864843 3.749552 6.270963 5.561879 43 H 4.950746 5.414078 7.177977 5.814494 3.496235 44 H 6.468157 4.457166 4.879807 7.254311 7.021539 45 H 6.339670 6.909310 8.604575 6.862886 4.847294 46 H 4.573979 5.045109 6.138834 4.715859 3.720031 47 H 8.288866 8.727475 10.410884 8.628941 6.866783 48 H 7.047609 7.361070 8.504296 7.054856 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501172 4.154201 6.828275 4.223143 4.787206 22 C 6.651572 7.277226 1.367455 8.006413 8.546606 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895888 7.766026 1.475713 9.249696 9.138941 25 C 4.674009 4.182136 7.305867 5.286755 4.844213 26 C 9.119993 9.130663 2.510378 10.485501 10.497982 27 C 8.066262 7.523128 2.483067 9.373283 8.901617 28 C 10.307848 10.118171 3.780685 11.666204 11.498526 29 C 9.384163 8.687924 3.762728 10.673065 10.054903 30 C 10.427961 9.922267 4.269926 11.753233 11.299915 31 C 11.775228 11.141320 5.705402 13.085540 12.508581 32 H 2.753704 3.842846 4.310542 3.980994 4.812562 33 H 4.137417 4.473400 3.607817 5.461304 5.725706 34 H 2.924685 4.164683 4.682039 4.205564 5.163174 35 H 4.574990 3.832643 4.105478 5.597496 4.991552 36 H 3.392026 2.997360 5.355276 4.177803 3.849480 37 H 4.569212 4.624477 4.322830 5.536293 5.579583 38 H 3.998264 2.880394 4.907308 5.047641 4.194139 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400886 4.638276 7.077413 4.050044 5.152028 43 H 7.568300 8.314307 2.211831 8.912773 9.570703 44 H 5.558708 4.721630 8.034108 6.054349 5.274925 45 H 9.259394 9.532733 2.740654 10.625310 10.872731 46 H 7.287494 6.550996 2.670795 8.552460 7.921230 47 H 11.248264 11.153819 4.655688 12.614229 12.531878 48 H 9.708699 8.758021 4.630040 10.943831 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794284 8.840248 0.000000 24 C 7.829241 2.538727 9.780057 0.000000 25 C 2.089990 7.711115 5.337755 8.006589 0.000000 26 C 8.953591 3.033745 11.087588 1.400236 9.207921 27 C 7.896437 3.763312 9.716022 1.400044 7.711816 28 C 9.981731 4.413861 12.185011 2.421472 10.024064 29 C 9.042013 4.946628 10.945721 2.421408 8.664140 30 C 10.022799 5.209763 12.122479 2.794415 9.778650 31 C 11.253578 6.621348 13.393866 4.229914 10.857502 32 H 4.831869 4.222486 4.841596 5.693525 5.970048 33 H 3.241123 3.836225 6.112127 4.600662 3.883503 34 H 2.645705 4.504007 5.151887 5.938388 4.135604 35 H 6.340302 4.877266 5.743006 4.911799 6.511196 36 H 6.021304 5.792497 4.343436 6.409703 6.494501 37 H 6.910456 4.659516 5.958469 5.393197 7.551614 38 H 3.708020 5.652619 5.092814 5.579100 3.189904 39 H 4.607735 7.257096 3.370056 7.384758 4.200480 40 H 4.708897 8.511654 2.161045 9.969461 6.012565 41 H 5.595787 9.416793 2.143682 9.809144 5.324045 42 H 1.080353 6.922729 4.875014 8.198030 3.149384 43 H 7.616045 1.079835 9.810054 2.943345 8.514855 44 H 3.134032 8.550258 5.900662 8.599065 1.080329 45 H 9.170630 2.746974 11.342240 2.161770 9.649738 46 H 7.207675 4.023314 8.800267 2.145806 6.904724 47 H 10.881978 5.078148 13.181352 3.404476 10.986275 48 H 9.309432 5.884895 11.086375 3.404585 8.693281 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523546 8.389466 33 H 5.741855 4.806977 6.813699 6.043990 6.944236 34 H 7.004610 6.341859 8.210338 7.650862 8.496025 35 H 6.206969 4.750965 7.156694 5.931198 7.039602 36 H 7.668279 6.413822 8.735314 7.651690 8.729708 37 H 6.494804 5.649412 7.607928 6.896021 7.784604 38 H 6.938051 5.164312 7.776960 6.238463 7.474505 39 H 8.777685 6.964121 9.657511 8.036329 9.329507 40 H 11.147362 10.200543 12.376778 11.527539 12.552392 41 H 11.190842 9.444739 12.118786 10.519539 11.815029 42 H 9.254230 8.431624 10.364960 9.635201 10.539003 43 H 2.931808 4.299620 4.260702 5.300769 5.285363 44 H 9.803799 8.154001 10.512498 8.986941 10.140278 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257858 3.317152 0.000000 34 H 9.859914 2.596394 1.778836 0.000000 35 H 8.288831 3.058564 4.272299 4.725596 0.000000 36 H 10.016849 2.494693 4.740901 4.534353 1.776170 37 H 9.103456 2.476313 4.895683 4.856778 1.774557 38 H 8.640440 4.034845 2.565182 3.477635 3.474082 39 H 10.479686 4.295666 4.508391 4.620575 3.509665 40 H 13.911364 4.513895 6.141293 4.680250 6.475783 41 H 12.960235 5.787039 6.573649 6.163898 5.544899 42 H 11.818269 4.753972 3.635548 2.542193 6.738441 43 H 6.625754 5.158462 4.667477 5.278391 5.935423 44 H 11.123671 6.907354 4.773286 5.187207 7.119064 45 H 4.584178 6.831608 6.000142 7.059261 6.641242 46 H 4.599205 5.581961 4.260945 5.806712 3.945593 47 H 2.674587 8.949791 7.729748 9.069297 8.158010 48 H 2.675619 8.054471 6.493959 8.154180 6.175071 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131717 4.675442 2.403590 0.000000 40 H 4.990408 6.194782 6.024043 4.948079 0.000000 41 H 4.508949 6.276570 4.742866 2.495744 4.297129 42 H 6.247709 7.042041 4.524315 5.262443 4.303716 43 H 6.831699 5.626759 6.640883 8.315181 9.350493 44 H 7.181754 8.308140 3.714358 4.576926 6.810720 45 H 7.950952 6.659768 7.492104 9.290214 11.199502 46 H 5.617967 5.090194 4.205218 5.936270 9.431936 47 H 9.705017 8.495791 8.823687 10.718791 13.287659 48 H 7.919673 7.341718 6.292731 8.001150 11.855531 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459964 7.592942 0.000000 44 H 5.556152 4.165024 9.356924 0.000000 45 H 11.634941 9.349132 2.297776 10.327188 0.000000 46 H 8.420653 7.811863 4.764479 7.317352 4.293870 47 H 13.172279 11.218730 4.718803 11.484665 2.456190 48 H 10.454771 9.996422 6.316745 8.892826 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629598081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208157244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2977 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000380 -0.000002684 -0.000001707 2 9 0.000000295 -0.000001837 -0.000000271 3 9 -0.000000203 0.000001466 0.000000075 4 8 -0.000000215 0.000001426 0.000000492 5 7 0.000000024 -0.000000637 0.000002421 6 7 -0.000000120 -0.000000343 -0.000001101 7 7 -0.000000144 0.000000423 0.000003085 8 7 0.000000302 -0.000000704 0.000004220 9 7 -0.000000297 0.000001611 -0.000000060 10 6 -0.000000022 0.000000134 0.000000011 11 6 0.000000079 -0.000000353 -0.000001412 12 6 0.000000152 -0.000001093 0.000001091 13 6 -0.000000026 0.000000442 0.000000232 14 6 -0.000000184 0.000000965 -0.000002345 15 6 0.000000160 -0.000000967 -0.000001584 16 6 0.000000156 -0.000000460 -0.000000368 17 6 -0.000000282 0.000001836 0.000000229 18 6 0.000000386 -0.000001121 -0.000001160 19 6 -0.000000206 -0.000000206 -0.000000327 20 6 -0.000000272 0.000002159 0.000000312 21 6 0.000000129 -0.000001386 0.000003276 22 6 0.000000280 -0.000002440 -0.000001685 23 6 -0.000000109 0.000001084 0.000000244 24 6 0.000000047 -0.000000636 -0.000001083 25 6 0.000000083 0.000000473 0.000004075 26 6 0.000000032 -0.000001253 -0.000001436 27 6 -0.000000084 0.000000690 -0.000000345 28 6 0.000000124 -0.000000693 -0.000001242 29 6 -0.000000184 0.000001314 -0.000000216 30 6 -0.000000160 0.000000507 -0.000000448 31 6 0.000000032 0.000001202 -0.000000305 32 1 0.000000138 -0.000001133 -0.000001728 33 1 0.000000144 -0.000001108 0.000001221 34 1 0.000000267 -0.000001996 0.000000776 35 1 -0.000000254 0.000001671 -0.000002097 36 1 -0.000000229 0.000001331 -0.000002450 37 1 -0.000000081 0.000000523 -0.000003473 38 1 -0.000000114 0.000001368 0.000001444 39 1 -0.000000369 0.000002581 0.000000478 40 1 0.000000175 -0.000000986 -0.000000347 41 1 -0.000000418 0.000003197 0.000000533 42 1 0.000000309 -0.000002306 0.000002823 43 1 0.000000427 -0.000003327 -0.000001674 44 1 -0.000000148 0.000001226 0.000004999 45 1 0.000000319 -0.000002314 -0.000001779 46 1 -0.000000186 0.000001326 -0.000000256 47 1 0.000000166 -0.000001307 -0.000001351 48 1 -0.000000302 0.000002337 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000045 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 29 57 65 95 101 102 104 DE= 1.09D-11 DEPred=-1.07D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00143 0.00272 0.00283 0.00373 0.00450 Eigenvalues --- 0.00589 0.00994 0.01149 0.01507 0.01687 Eigenvalues --- 0.01742 0.01875 0.01950 0.02080 0.02093 Eigenvalues --- 0.02100 0.02148 0.02160 0.02187 0.02192 Eigenvalues --- 0.02212 0.02213 0.02222 0.02242 0.02260 Eigenvalues --- 0.02276 0.02283 0.02322 0.02433 0.02479 Eigenvalues --- 0.02523 0.02818 0.03027 0.03873 0.04275 Eigenvalues --- 0.04919 0.05157 0.05457 0.05588 0.05605 Eigenvalues --- 0.05689 0.05866 0.06462 0.06818 0.06874 Eigenvalues --- 0.07894 0.08237 0.08479 0.09303 0.12152 Eigenvalues --- 0.12814 0.14393 0.15068 0.15378 0.15722 Eigenvalues --- 0.15969 0.15991 0.15997 0.16001 0.16008 Eigenvalues --- 0.16017 0.16070 0.16130 0.16334 0.16734 Eigenvalues --- 0.17544 0.19366 0.19440 0.21291 0.21851 Eigenvalues --- 0.22161 0.22659 0.22753 0.23238 0.23851 Eigenvalues --- 0.24083 0.24240 0.24515 0.24886 0.24970 Eigenvalues --- 0.25207 0.25676 0.25708 0.26286 0.27278 Eigenvalues --- 0.28089 0.29052 0.29670 0.31263 0.32030 Eigenvalues --- 0.32552 0.32744 0.33947 0.34296 0.34513 Eigenvalues --- 0.34570 0.34668 0.34718 0.34857 0.35171 Eigenvalues --- 0.35375 0.35497 0.35538 0.35544 0.35661 Eigenvalues --- 0.35700 0.35790 0.35985 0.36048 0.36271 Eigenvalues --- 0.37247 0.40080 0.42039 0.42261 0.42620 Eigenvalues --- 0.42901 0.43670 0.44452 0.45638 0.46148 Eigenvalues --- 0.46400 0.46644 0.47193 0.47582 0.47865 Eigenvalues --- 0.48111 0.49091 0.49577 0.50489 0.51236 Eigenvalues --- 0.52419 0.53640 0.54819 0.55880 0.60819 Eigenvalues --- 0.63247 0.66050 1.28308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.37969949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43103222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 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0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000009 0.000004 NO Predicted change in Energy=-3.498107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710356 2.595251 2 9 0 -3.549835 -0.978242 1.772328 3 9 0 -6.993184 -0.952003 -1.392033 4 8 0 -0.814881 0.230095 -1.271348 5 7 0 -2.110097 2.017349 0.699231 6 7 0 1.553246 -1.056713 0.251093 7 7 0 -1.842810 2.724437 -0.423194 8 7 0 -3.649912 3.570802 0.627737 9 7 0 8.624532 1.004040 -1.667013 10 6 0 -1.512282 -0.225101 -0.138765 11 6 0 -0.879976 -1.585523 0.283931 12 6 0 -1.358424 0.815104 0.998554 13 6 0 -2.998292 -0.432522 -0.467526 14 6 0 -0.817005 -2.562799 -0.894337 15 6 0 0.486859 -1.414906 0.895939 16 6 0 -3.943199 -0.794317 0.490852 17 6 0 -3.470595 -0.256783 -1.768119 18 6 0 2.655283 -0.987997 1.077175 19 6 0 -5.286950 -0.974748 0.214107 20 6 0 -4.810335 -0.427863 -2.099010 21 6 0 -3.193771 2.528163 1.301882 22 6 0 2.412472 -1.306158 2.384750 23 6 0 -5.696817 -0.783862 -1.096141 24 6 0 3.949629 -0.574727 0.501323 25 6 0 -2.793037 3.643552 -0.419565 26 6 0 5.148115 -0.723162 1.210024 27 6 0 3.983973 -0.018717 -0.783121 28 6 0 6.352228 -0.316844 0.657976 29 6 0 5.183009 0.389070 -1.346130 30 6 0 6.372913 0.242781 -0.624790 31 6 0 7.618188 0.663621 -1.201717 32 1 0 -1.534003 -2.002958 1.054639 33 1 0 -0.303018 1.077062 1.095204 34 1 0 -1.721731 0.427239 1.949160 35 1 0 -0.154821 -2.176449 -1.669800 36 1 0 -1.811701 -2.712817 -1.320750 37 1 0 -0.436256 -3.529570 -0.556737 38 1 0 -1.005257 1.178557 -1.369895 39 1 0 -2.756051 0.014977 -2.535250 40 1 0 -5.984593 -1.252082 0.993852 41 1 0 -5.164898 -0.289048 -3.112969 42 1 0 -3.601842 2.117719 2.214119 43 1 0 3.096828 -1.312810 3.220008 44 1 0 -2.862553 4.390563 -1.196902 45 1 0 5.149730 -1.170995 2.197635 46 1 0 3.056681 0.090782 -1.332859 47 1 0 7.276209 -0.436390 1.212086 48 1 0 5.201970 0.821363 -2.340115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603201 4.266616 6.291530 0.000000 5 N 5.071081 3.492556 6.085637 2.958892 0.000000 6 N 2.560267 5.325575 8.703580 3.095436 4.803204 7 N 5.961702 4.630775 6.401657 2.828029 1.353237 8 N 7.154733 4.691898 5.976011 4.775380 2.188461 9 N 9.349832 12.805222 15.742134 9.479349 11.038938 10 C 3.851542 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661428 2.935489 6.370879 2.406269 1.449137 13 C 5.012200 2.370434 4.133248 2.419189 2.855185 14 C 3.922255 4.134039 6.402153 2.818226 5.018895 15 C 1.745966 4.153748 7.835824 3.016236 4.308508 16 C 5.231404 1.353050 3.587831 3.733784 3.362909 17 C 6.247537 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243942 9.959478 4.363639 5.646573 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394977 4.108410 2.353587 4.132988 4.593528 21 C 5.937444 3.555696 5.814144 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113015 5.860060 23 C 7.493172 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617101 11.111809 5.146907 6.593807 25 C 7.096642 5.170891 6.301274 4.036128 2.088695 26 C 4.708263 8.719838 12.419107 6.528646 7.775149 27 C 4.968183 8.013068 11.033575 4.830039 6.593983 28 C 6.082093 9.986494 13.516878 7.442371 8.778445 29 C 6.286813 9.373200 12.249909 6.000462 7.747527 30 C 6.761082 10.280953 13.441307 7.216826 8.767187 31 C 8.192486 11.673276 14.701655 8.444491 10.004284 32 H 2.777002 2.372487 6.073991 3.303615 4.076894 33 H 3.338459 3.901870 7.420362 2.565136 2.075203 34 H 3.336933 2.312706 6.391721 3.351554 2.059515 35 H 4.386444 4.980970 6.952671 2.527033 5.198399 36 H 4.789848 3.949302 5.472962 3.107543 5.152071 37 H 3.830206 4.650611 7.094708 3.845660 5.928533 38 H 5.213136 4.582600 6.355710 0.972386 2.491089 39 H 6.453402 4.491303 4.493917 2.326342 3.858577 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402235 42 H 5.814330 3.127756 5.824837 4.845489 2.128442 43 H 2.453392 6.810715 11.099975 6.152584 6.675054 44 H 8.044193 6.173552 6.755975 4.637672 3.129481 45 H 4.442694 8.712087 12.664282 7.040843 8.069438 46 H 4.894765 7.377740 10.103994 3.874556 5.876788 47 H 6.784173 10.854064 14.514230 8.489840 9.715276 48 H 7.107570 9.835896 12.359834 6.139573 8.008391 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973422 2.255306 0.000000 9 N 7.611104 10.680454 12.748181 0.000000 10 C 3.200161 2.981598 4.423333 10.324792 0.000000 11 C 2.490239 4.472452 5.863313 10.042295 1.558599 12 C 3.541218 2.429310 3.603095 10.334426 1.548933 13 C 4.650003 3.362066 4.201287 11.772532 1.536012 14 C 3.032886 5.406396 6.925543 10.122351 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507926 4.198660 4.377102 12.877823 2.574837 17 C 5.473216 3.653242 4.519147 12.161086 2.547703 18 C 1.378992 6.022135 7.793595 6.865181 4.407847 19 C 6.840788 5.094332 4.849021 14.176867 3.864533 20 C 6.812753 4.642365 4.977053 13.517863 3.841982 21 C 6.040668 2.199887 1.322737 12.280455 3.533176 22 C 2.313651 6.499051 7.976487 7.768107 4.789625 23 C 7.379221 5.254939 5.111230 14.443805 4.328870 24 C 2.457147 6.729901 8.657622 5.389704 5.510392 25 C 6.436804 1.322013 1.355127 11.784907 4.084809 26 C 3.735490 7.964067 9.807266 4.831774 6.813823 27 C 2.838215 6.450259 8.552858 4.833434 5.537744 28 C 4.872698 8.807779 10.731147 3.509084 7.905298 29 C 4.220969 7.461091 9.593751 3.510731 6.830948 30 C 5.068041 8.584717 10.634922 2.595290 7.914002 31 C 6.469445 9.714090 11.780012 1.159790 9.234997 32 H 3.327488 4.962621 5.977133 10.938248 2.141368 33 H 2.951481 2.718516 4.199876 9.345391 2.163476 34 H 3.976308 3.304518 3.917401 10.975179 2.197464 35 H 2.803771 5.331230 7.108110 9.337695 2.827459 36 H 4.066478 5.510926 6.830775 11.083767 2.770464 37 H 3.275016 6.411616 7.883264 10.192360 3.500292 38 H 3.764302 1.996869 4.087490 9.635952 1.934686 39 H 5.242353 3.554710 4.842248 11.456428 2.710671 40 H 7.576865 5.913974 5.370753 15.019881 4.726424 41 H 7.552462 5.229938 5.584488 13.925202 4.710794 42 H 6.364388 3.227649 2.151829 12.875857 3.923154 43 H 3.355992 7.346584 8.722846 7.733451 5.805890 44 H 7.160223 2.101066 2.149709 11.985102 4.924149 45 H 4.091061 8.422514 10.118445 5.633873 7.122912 46 H 2.466974 5.636368 7.805951 5.652138 4.732976 47 H 5.836147 9.788845 11.652433 3.490275 8.894213 48 H 4.853320 7.544880 9.732594 3.492902 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400818 5.887067 4.292277 2.217467 19 C 4.449646 4.387738 2.448794 4.871444 5.830566 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454659 6.032437 5.409216 22 C 3.915571 4.543231 6.178599 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509473 7.016587 5.349869 3.585024 25 C 5.612302 3.474089 4.081520 6.530613 6.170596 26 C 6.159480 6.689248 8.322415 6.587508 4.722761 27 C 5.220295 5.693051 7.001633 5.434530 4.122911 28 C 7.352158 7.800734 9.418724 7.671499 5.972012 29 C 6.581482 6.961997 8.269259 6.702075 5.507724 30 C 7.534777 7.920630 9.396821 7.722620 6.301284 31 C 8.915412 9.243576 10.698140 9.036412 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062783 35 H 2.166127 4.185470 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745536 3.883469 2.129417 3.619036 4.932959 40 H 5.164522 5.067023 3.424223 5.655723 6.474240 41 H 5.619638 5.710781 3.422446 5.384835 7.020060 42 H 4.984795 2.864844 3.749563 6.270971 5.561880 43 H 4.950746 5.414069 7.177974 5.814499 3.496235 44 H 6.468159 4.457167 4.879811 7.254313 7.021539 45 H 6.339672 6.909302 8.604574 6.862895 4.847296 46 H 4.573978 5.045125 6.138839 4.715849 3.720030 47 H 8.288868 8.727470 10.410883 8.628948 6.866784 48 H 7.047609 7.361082 8.504300 7.054849 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154209 6.828272 4.223155 4.787215 22 C 6.651570 7.277224 1.367455 8.006411 8.546604 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895889 7.766027 1.475713 9.249697 9.138942 25 C 4.674015 4.182140 7.305865 5.286761 4.844218 26 C 9.119993 9.130663 2.510378 10.485501 10.497982 27 C 8.066265 7.523130 2.483067 9.373286 8.901619 28 C 10.307848 10.118172 3.780685 11.666205 11.498526 29 C 9.384166 8.687927 3.762728 10.673068 10.054906 30 C 10.427962 9.922269 4.269927 11.753235 11.299917 31 C 11.775230 11.141322 5.705402 13.085542 12.508583 32 H 2.753705 3.842847 4.310542 3.980995 4.812564 33 H 4.137417 4.473399 3.607816 5.461303 5.725706 34 H 2.924685 4.164681 4.682040 4.205563 5.163173 35 H 4.574988 3.832642 4.105481 5.597494 4.991551 36 H 3.392024 2.997361 5.355277 4.177802 3.849482 37 H 4.569212 4.624478 4.322831 5.536294 5.579584 38 H 3.998264 2.880395 4.907307 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400901 4.638286 7.077410 4.050060 5.152041 43 H 7.568296 8.314304 2.211831 8.912770 9.570700 44 H 5.558713 4.721634 8.034105 6.054354 5.274929 45 H 9.259393 9.532733 2.740654 10.625309 10.872732 46 H 7.287499 6.550999 2.670796 8.552464 7.921232 47 H 11.248263 11.153819 4.655688 12.614229 12.531878 48 H 9.708703 8.758024 4.630040 10.943835 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794294 8.840246 0.000000 24 C 7.829239 2.538727 9.780058 0.000000 25 C 2.089990 7.711105 5.337760 8.006588 0.000000 26 C 8.953581 3.033745 11.087589 1.400235 9.207912 27 C 7.896445 3.763313 9.716024 1.400044 7.711826 28 C 9.981722 4.413861 12.185012 2.421472 10.024056 29 C 9.042020 4.946629 10.945724 2.421408 8.664150 30 C 10.022798 5.209763 12.122481 2.794415 9.778650 31 C 11.253576 6.621348 13.393868 4.229914 10.857502 32 H 4.831875 4.222486 4.841597 5.693525 5.970052 33 H 3.241120 3.836217 6.112127 4.600664 3.883502 34 H 2.645704 4.504003 5.151886 5.938391 4.135604 35 H 6.340306 4.877271 5.743004 4.911802 6.511197 36 H 6.021311 5.792500 4.343436 6.409704 6.494504 37 H 6.910461 4.659522 5.958470 5.393196 7.551616 38 H 3.708022 5.652613 5.092815 5.579100 3.189904 39 H 4.607742 7.257095 3.370056 7.384759 4.200482 40 H 4.708909 8.511652 2.161045 9.969461 6.012571 41 H 5.595795 9.416791 2.143682 9.809145 5.324049 42 H 1.080353 6.922718 4.875029 8.198027 3.149385 43 H 7.616030 1.079835 9.810052 2.943345 8.514841 44 H 3.134033 8.550249 5.900667 8.599064 1.080329 45 H 9.170614 2.746973 11.342240 2.161770 9.649723 46 H 7.207693 4.023315 8.800270 2.145806 6.904744 47 H 10.881964 5.078147 13.181352 3.404476 10.986261 48 H 9.309446 5.884895 11.086378 3.404585 8.693297 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074216 7.523546 8.389467 33 H 5.741850 4.806988 6.813695 6.044000 6.944239 34 H 7.004608 6.341868 8.210337 7.650871 8.496029 35 H 6.206977 4.750960 7.156700 5.931195 7.039604 36 H 7.668285 6.413818 8.735319 7.651687 8.729710 37 H 6.494811 5.649404 7.607933 6.896014 7.784603 38 H 6.938047 5.164319 7.776958 6.238468 7.474506 39 H 8.777686 6.964124 9.657512 8.036331 9.329509 40 H 11.147362 10.200546 12.376778 11.527542 12.552393 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254219 8.431631 10.364950 9.635207 10.539001 43 H 2.931808 4.299621 4.260702 5.300770 5.285363 44 H 9.803789 8.154011 10.512490 8.986951 10.140278 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257862 3.317151 0.000000 34 H 9.859918 2.596395 1.778836 0.000000 35 H 8.288833 3.058563 4.272299 4.725597 0.000000 36 H 10.016851 2.494692 4.740901 4.534353 1.776170 37 H 9.103456 2.476313 4.895684 4.856779 1.774556 38 H 8.640442 4.034845 2.565181 3.477634 3.474082 39 H 10.479689 4.295668 4.508391 4.620575 3.509665 40 H 13.911365 4.513896 6.141293 4.680248 6.475781 41 H 12.960237 5.787041 6.573648 6.163896 5.544898 42 H 11.818266 4.753980 3.635544 2.542193 6.738446 43 H 6.625754 5.158462 4.667466 5.278384 5.935429 44 H 11.123671 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831610 6.000132 7.059254 6.641253 46 H 4.599205 5.581960 4.260964 5.806726 3.945581 47 H 2.674588 8.949792 7.729741 9.069292 8.158019 48 H 2.675619 8.054470 6.493974 8.154192 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131720 4.675443 2.403591 0.000000 40 H 4.990406 6.194782 6.024043 4.948079 0.000000 41 H 4.508951 6.276572 4.742867 2.495743 4.297129 42 H 6.247718 7.042049 4.524317 5.262451 4.303732 43 H 6.831703 5.626767 6.640875 8.315179 9.350490 44 H 7.181757 8.308142 3.714359 4.576928 6.810725 45 H 7.950960 6.659780 7.492098 9.290215 11.199501 46 H 5.617959 5.090178 4.205231 5.936273 9.431941 47 H 9.705024 8.495799 8.823682 10.718792 13.287658 48 H 7.919667 7.341706 6.292741 8.001153 11.855535 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459962 7.592926 0.000000 44 H 5.556155 4.165025 9.356911 0.000000 45 H 11.634943 9.349114 2.297774 10.327173 0.000000 46 H 8.420654 7.811880 4.764481 7.317372 4.293870 47 H 13.172280 11.218715 4.718801 11.484651 2.456189 48 H 10.454773 9.996435 6.316746 8.892844 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627476133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206035558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 3612 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 2.89D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000352 -0.000002700 -0.000001724 2 9 0.000000236 -0.000001775 -0.000000487 3 9 -0.000000222 0.000001451 0.000000086 4 8 -0.000000182 0.000001253 0.000000412 5 7 -0.000000012 -0.000000718 0.000002571 6 7 -0.000000053 -0.000000257 -0.000001178 7 7 0.000000109 0.000000362 0.000003181 8 7 0.000000082 -0.000000760 0.000004266 9 7 -0.000000270 0.000001594 -0.000000047 10 6 -0.000000030 0.000000139 0.000000089 11 6 0.000000033 -0.000000334 -0.000001384 12 6 0.000000110 -0.000000979 0.000001122 13 6 -0.000000129 0.000000436 0.000000087 14 6 -0.000000145 0.000000905 -0.000002413 15 6 0.000000214 -0.000000933 -0.000001489 16 6 0.000000118 -0.000000503 -0.000000148 17 6 -0.000000235 0.000001799 0.000000325 18 6 0.000000083 -0.000001168 -0.000001316 19 6 0.000000099 -0.000000202 -0.000000114 20 6 -0.000000237 0.000002169 0.000000292 21 6 0.000000288 -0.000001316 0.000003066 22 6 0.000000325 -0.000002505 -0.000001545 23 6 -0.000000186 0.000001123 0.000000074 24 6 0.000000095 -0.000000555 -0.000001026 25 6 -0.000000113 0.000000516 0.000004222 26 6 0.000000204 -0.000001334 -0.000001334 27 6 -0.000000103 0.000000809 -0.000000542 28 6 0.000000076 -0.000000791 -0.000001017 29 6 -0.000000262 0.000001328 -0.000000255 30 6 -0.000000150 0.000000558 -0.000000538 31 6 0.000000007 0.000001217 -0.000000361 32 1 0.000000135 -0.000001077 -0.000001749 33 1 0.000000179 -0.000001151 0.000001235 34 1 0.000000278 -0.000001994 0.000000756 35 1 -0.000000241 0.000001683 -0.000002107 36 1 -0.000000197 0.000001343 -0.000002428 37 1 -0.000000103 0.000000554 -0.000003454 38 1 -0.000000162 0.000001399 0.000001418 39 1 -0.000000348 0.000002594 0.000000497 40 1 0.000000123 -0.000001001 -0.000000352 41 1 -0.000000441 0.000003194 0.000000505 42 1 0.000000335 -0.000002251 0.000002703 43 1 0.000000459 -0.000003354 -0.000001663 44 1 -0.000000129 0.000001213 0.000004964 45 1 0.000000301 -0.000002311 -0.000001832 46 1 -0.000000172 0.000001319 -0.000000224 47 1 0.000000188 -0.000001328 -0.000001364 48 1 -0.000000308 0.000002339 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 29 57 95 101 102 105 DE= -3.32D-11 DEPred=-3.50D-12 R= 9.49D+00 Trust test= 9.49D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00115 0.00242 0.00331 0.00400 0.00434 Eigenvalues --- 0.00603 0.01004 0.01096 0.01502 0.01685 Eigenvalues --- 0.01740 0.01882 0.01904 0.02079 0.02087 Eigenvalues --- 0.02099 0.02149 0.02166 0.02187 0.02193 Eigenvalues --- 0.02212 0.02214 0.02223 0.02237 0.02257 Eigenvalues --- 0.02276 0.02284 0.02327 0.02426 0.02479 Eigenvalues --- 0.02520 0.02819 0.03031 0.03870 0.04338 Eigenvalues --- 0.04922 0.05197 0.05408 0.05596 0.05611 Eigenvalues --- 0.05685 0.05927 0.06480 0.06737 0.06921 Eigenvalues --- 0.07746 0.08243 0.08486 0.09287 0.12138 Eigenvalues --- 0.12799 0.14436 0.15059 0.15376 0.15679 Eigenvalues --- 0.15969 0.15994 0.15997 0.16005 0.16011 Eigenvalues --- 0.16021 0.16086 0.16124 0.16360 0.16818 Eigenvalues --- 0.17547 0.19320 0.20232 0.21452 0.21867 Eigenvalues --- 0.22071 0.22674 0.22796 0.23295 0.23947 Eigenvalues --- 0.24100 0.24292 0.24544 0.24872 0.24987 Eigenvalues --- 0.25211 0.25664 0.25748 0.26257 0.27265 Eigenvalues --- 0.28350 0.29192 0.30011 0.31585 0.32189 Eigenvalues --- 0.32565 0.33494 0.34018 0.34464 0.34538 Eigenvalues --- 0.34581 0.34673 0.34813 0.34904 0.35123 Eigenvalues --- 0.35400 0.35495 0.35534 0.35542 0.35662 Eigenvalues --- 0.35707 0.35824 0.36026 0.36053 0.36429 Eigenvalues --- 0.37298 0.40463 0.42045 0.42317 0.42765 Eigenvalues --- 0.42985 0.43712 0.44482 0.45787 0.46056 Eigenvalues --- 0.46558 0.46920 0.47564 0.47644 0.47858 Eigenvalues --- 0.48230 0.49128 0.49710 0.50618 0.51245 Eigenvalues --- 0.52543 0.53662 0.54892 0.55974 0.61537 Eigenvalues --- 0.63457 0.67123 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.84092765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15074111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 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-0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.175005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757866 -1.710389 2.595249 2 9 0 -3.549830 -0.978230 1.772334 3 9 0 -6.993188 -0.951997 -1.392018 4 8 0 -0.814881 0.230081 -1.271355 5 7 0 -2.110086 2.017352 0.699216 6 7 0 1.553243 -1.056710 0.251097 7 7 0 -1.842793 2.724435 -0.423210 8 7 0 -3.649900 3.570806 0.627708 9 7 0 8.624521 1.004077 -1.667000 10 6 0 -1.512280 -0.225105 -0.138767 11 6 0 -0.879978 -1.585526 0.283937 12 6 0 -1.358418 0.815106 0.998546 13 6 0 -2.998292 -0.432523 -0.467524 14 6 0 -0.817013 -2.562811 -0.894326 15 6 0 0.486858 -1.414913 0.895941 16 6 0 -3.943197 -0.794311 0.490859 17 6 0 -3.470598 -0.256789 -1.768116 18 6 0 2.655282 -0.988006 1.077176 19 6 0 -5.286950 -0.974739 0.214118 20 6 0 -4.810338 -0.427867 -2.099003 21 6 0 -3.193763 2.528169 1.301860 22 6 0 2.412477 -1.306188 2.384746 23 6 0 -5.696819 -0.783858 -1.096130 24 6 0 3.949626 -0.574727 0.501325 25 6 0 -2.793020 3.643550 -0.419590 26 6 0 5.148116 -0.723186 1.210014 27 6 0 3.983964 -0.018684 -0.783105 28 6 0 6.352227 -0.316859 0.657969 29 6 0 5.182997 0.389112 -1.346112 30 6 0 6.372906 0.242800 -0.624783 31 6 0 7.618178 0.663650 -1.201707 32 1 0 -1.534007 -2.002954 1.054647 33 1 0 -0.303011 1.077061 1.095195 34 1 0 -1.721727 0.427247 1.949154 35 1 0 -0.154826 -2.176469 -1.669790 36 1 0 -1.811711 -2.712824 -1.320738 37 1 0 -0.436272 -3.529581 -0.556720 38 1 0 -1.005250 1.178544 -1.369906 39 1 0 -2.756054 0.014965 -2.535250 40 1 0 -5.984591 -1.252067 0.993866 41 1 0 -5.164904 -0.289056 -3.112962 42 1 0 -3.601840 2.117730 2.214096 43 1 0 3.096837 -1.312851 3.220001 44 1 0 -2.862532 4.390557 -1.196931 45 1 0 5.149736 -1.171046 2.197612 46 1 0 3.056668 0.090833 -1.332834 47 1 0 7.276212 -0.436425 1.212068 48 1 0 5.201954 0.821432 -2.340085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446290 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603214 4.266615 6.291530 0.000000 5 N 5.071109 3.492556 6.085636 2.958892 0.000000 6 N 2.560267 5.325568 8.703577 3.095432 4.803191 7 N 5.961726 4.630779 6.401664 2.828030 1.353237 8 N 7.154763 4.691898 5.976002 4.775376 2.188461 9 N 9.349831 12.805209 15.742130 9.479341 11.038908 10 C 3.851555 2.893288 5.669159 1.405815 2.467428 11 C 2.835540 3.116447 6.370362 2.391569 3.829667 12 C 3.661454 2.935488 6.370877 2.406271 1.449137 13 C 5.012209 2.370434 4.133248 2.419188 2.855184 14 C 3.922244 4.134037 6.402152 2.818226 5.018894 15 C 1.745966 4.153746 7.835823 3.016240 4.308510 16 C 5.231410 1.353049 3.587831 3.733784 3.362908 17 C 6.247544 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243938 9.959477 4.363641 5.646571 19 C 6.538407 2.333588 2.343382 4.863910 4.390943 20 C 7.394982 4.108410 2.353587 4.132987 4.593526 21 C 5.937475 3.555694 5.814134 4.190671 1.341071 22 C 1.716225 6.002642 10.141791 5.113026 5.860077 23 C 7.493177 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617094 11.111807 5.146905 6.593796 25 C 7.096669 5.170894 6.301276 4.036125 2.088695 26 C 4.708263 8.719835 12.419106 6.528648 7.775151 27 C 4.968183 8.013055 11.033572 4.830029 6.593949 28 C 6.082093 9.986489 13.516876 7.442370 8.778439 29 C 6.286813 9.373185 12.249905 6.000452 7.747490 30 C 6.761081 10.280942 13.441303 7.216820 8.767164 31 C 8.192485 11.673264 14.701651 8.444484 10.004256 32 H 2.777000 2.372483 6.073988 3.303616 4.076893 33 H 3.338488 3.901868 7.420361 2.565140 2.075203 34 H 3.336961 2.312702 6.391717 3.351555 2.059515 35 H 4.386433 4.980969 6.952674 2.527035 5.198400 36 H 4.789839 3.949301 5.472961 3.107539 5.152068 37 H 3.830187 4.650606 7.094703 3.845661 5.928532 38 H 5.213153 4.582601 6.355713 0.972386 2.491089 39 H 6.453409 4.491302 4.493918 2.326340 3.858574 40 H 6.945158 2.570809 2.607633 5.835572 5.078159 41 H 8.347638 5.191295 2.596875 4.752234 5.402233 42 H 5.814362 3.127750 5.824819 4.845485 2.128442 43 H 2.453393 6.810719 11.099979 6.152597 6.675078 44 H 8.044219 6.173555 6.755979 4.637669 3.129481 45 H 4.442693 8.712089 12.664281 7.040848 8.069454 46 H 4.894765 7.377722 10.103989 3.874540 5.876738 47 H 6.784173 10.854061 14.514229 8.489841 9.715278 48 H 7.107570 9.835878 12.359829 6.139559 8.008340 6 7 8 9 10 6 N 0.000000 7 N 5.126870 0.000000 8 N 6.973409 2.255307 0.000000 9 N 7.611105 10.680417 12.748145 0.000000 10 C 3.200154 2.981599 4.423330 10.324782 0.000000 11 C 2.490239 4.472453 5.863310 10.042296 1.558599 12 C 3.541206 2.429310 3.603095 10.334405 1.548933 13 C 4.649999 3.362071 4.201282 11.772525 1.536012 14 C 3.032894 5.406398 6.925538 10.122366 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546137 16 C 5.507921 4.198665 4.377098 12.877814 2.574837 17 C 5.473213 3.653248 4.519138 12.161082 2.547703 18 C 1.378992 6.022130 7.793594 6.865181 4.407846 19 C 6.840783 5.094339 4.849016 14.176859 3.864533 20 C 6.812751 4.642372 4.977042 13.517860 3.841982 21 C 6.040656 2.199887 1.322736 12.280425 3.533173 22 C 2.313651 6.499066 7.976507 7.768105 4.789632 23 C 7.379218 5.254946 5.111222 14.443801 4.328870 24 C 2.457148 6.729885 8.657610 5.389703 5.510387 25 C 6.436790 1.322013 1.355127 11.784867 4.084807 26 C 3.735489 7.964064 9.807270 4.831774 6.813822 27 C 2.838217 6.450219 8.552819 4.833434 5.537732 28 C 4.872697 8.807768 10.731142 3.509084 7.905294 29 C 4.220971 7.461046 9.593707 3.510732 6.830935 30 C 5.068041 8.584687 10.634895 2.595290 7.913994 31 C 6.469445 9.714055 11.779979 1.159790 9.234987 32 H 3.327489 4.962621 5.977129 10.938249 2.141368 33 H 2.951467 2.718514 4.199878 9.345367 2.163477 34 H 3.976298 3.304517 3.917401 10.975160 2.197463 35 H 2.803777 5.331234 7.108109 9.337710 2.827461 36 H 4.066484 5.510926 6.830767 11.083780 2.770462 37 H 3.275031 6.411618 7.883259 10.192387 3.500292 38 H 3.764292 1.996870 4.087487 9.635932 1.934687 39 H 5.242351 3.554713 4.842238 11.456425 2.710671 40 H 7.576860 5.913980 5.370750 15.019872 4.726423 41 H 7.552462 5.229944 5.584477 13.925202 4.710795 42 H 6.364378 3.227649 2.151829 12.875831 3.923150 43 H 3.355993 7.346605 8.722875 7.733448 5.805900 44 H 7.160207 2.101066 2.149709 11.985057 4.924148 45 H 4.091059 8.422526 10.118466 5.633873 7.122916 46 H 2.466978 5.636310 7.805895 5.652138 4.732959 47 H 5.836146 9.788841 11.652438 3.490274 8.894212 48 H 4.853322 7.544819 9.732532 3.492903 7.142967 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170512 3.086916 1.393641 3.849592 4.491617 17 C 3.561990 3.642071 1.394810 3.622534 4.909165 18 C 3.672101 4.400816 5.887067 4.292280 2.217467 19 C 4.449644 4.387737 2.448794 4.871443 5.830565 20 C 4.739864 4.801619 2.438290 4.685710 6.164758 21 C 4.828277 2.528849 3.454653 6.032433 5.409218 22 C 3.915571 4.543246 6.178604 4.770851 2.436467 23 C 5.074368 5.076029 2.792961 5.197874 6.527207 24 C 4.939033 5.509464 7.016584 5.349875 3.585024 25 C 5.612301 3.474088 4.081520 6.530612 6.170597 26 C 6.159479 6.689249 8.322414 6.587506 4.722760 27 C 5.220298 5.693025 7.001625 5.434550 4.122912 28 C 7.352157 7.800730 9.418721 7.671501 5.972011 29 C 6.581484 6.961969 8.269250 6.702096 5.507725 30 C 7.534778 7.920612 9.396815 7.722632 6.301284 31 C 8.915413 9.243556 10.698133 9.036425 7.718568 32 H 1.093615 2.824082 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621742 34 H 2.744585 1.089074 2.865162 4.224255 3.062785 35 H 2.166128 4.185472 3.545714 1.090457 2.752218 36 H 2.171153 4.246274 2.708453 1.092591 3.446978 37 H 2.164008 4.705902 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716992 3.776155 3.753194 39 H 3.745536 3.883468 2.129416 3.619037 4.932960 40 H 5.164520 5.067021 3.424222 5.655721 6.474238 41 H 5.619639 5.710780 3.422446 5.384836 7.020062 42 H 4.984792 2.864844 3.749553 6.270965 5.561883 43 H 4.950746 5.414089 7.177981 5.814492 3.496236 44 H 6.468158 4.457166 4.879812 7.254312 7.021539 45 H 6.339669 6.909315 8.604575 6.862885 4.847293 46 H 4.573982 5.045086 6.138827 4.715880 3.720032 47 H 8.288866 8.727471 10.410882 8.628946 6.866783 48 H 7.047612 7.361045 8.504288 7.054877 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793877 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501178 4.154201 6.828273 4.223148 4.787205 22 C 6.651573 7.277229 1.367455 8.006413 8.546609 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895884 7.766026 1.475713 9.249693 9.138941 25 C 4.674017 4.182139 7.305862 5.286763 4.844217 26 C 9.119990 9.130663 2.510378 10.485499 10.497982 27 C 8.066255 7.523126 2.483068 9.373278 8.901616 28 C 10.307844 10.118171 3.780685 11.666201 11.498526 29 C 9.384156 8.687922 3.762728 10.673060 10.054902 30 C 10.427954 9.922266 4.269926 11.753229 11.299914 31 C 11.775221 11.141318 5.705402 13.085534 12.508580 32 H 2.753702 3.842846 4.310542 3.980992 4.812563 33 H 4.137416 4.473400 3.607815 5.461302 5.725706 34 H 2.924681 4.164679 4.682039 4.205559 5.163169 35 H 4.574989 3.832647 4.105481 5.597496 4.991556 36 H 3.392022 2.997359 5.355279 4.177800 3.849480 37 H 4.569207 4.624477 4.322837 5.536288 5.579582 38 H 3.998267 2.880398 4.907305 5.047644 4.194143 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400890 4.638273 7.077412 4.050045 5.152024 43 H 7.568301 8.314312 2.211831 8.912774 9.570707 44 H 5.558716 4.721634 8.034101 6.054359 5.274930 45 H 9.259394 9.532734 2.740653 10.625309 10.872732 46 H 7.287486 6.550993 2.670796 8.552454 7.921228 47 H 11.248261 11.153819 4.655688 12.614227 12.531878 48 H 9.708690 8.758017 4.630040 10.943824 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877854 0.000000 23 C 4.794285 8.840249 0.000000 24 C 7.829229 2.538727 9.780056 0.000000 25 C 2.089990 7.711122 5.337761 8.006574 0.000000 26 C 8.953586 3.033745 11.087588 1.400236 9.207912 27 C 7.896411 3.763312 9.716019 1.400044 7.711784 28 C 9.981719 4.413860 12.185010 2.421472 10.024047 29 C 9.041982 4.946628 10.945718 2.421407 8.664102 30 C 10.022775 5.209762 12.122477 2.794415 9.778619 31 C 11.253549 6.621347 13.393863 4.229914 10.857466 32 H 4.831871 4.222485 4.841595 5.693525 5.970050 33 H 3.241122 3.836235 6.112126 4.600653 3.883501 34 H 2.645705 4.504018 5.151882 5.938383 4.135604 35 H 6.340305 4.877264 5.743007 4.911807 6.511198 36 H 6.021304 5.792495 4.343434 6.409709 6.494500 37 H 6.910457 4.659514 5.958466 5.393211 7.551615 38 H 3.708019 5.652624 5.092818 5.579091 3.189902 39 H 4.607732 7.257101 3.370057 7.384759 4.200478 40 H 4.708903 8.511653 2.161046 9.969456 6.012574 41 H 5.595785 9.416796 2.143682 9.809145 5.324047 42 H 1.080353 6.922741 4.875012 8.198021 3.149384 43 H 7.616059 1.079835 9.810056 2.943344 8.514867 44 H 3.134032 8.550265 5.900671 8.599047 1.080329 45 H 9.170635 2.746974 11.342240 2.161770 9.649739 46 H 7.207643 4.023314 8.800264 2.145806 6.904684 47 H 10.881970 5.078147 13.181351 3.404476 10.986261 48 H 9.309392 5.884894 11.086371 3.404585 8.693231 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145133 8.074216 7.523548 8.389467 33 H 5.741852 4.806956 6.813690 6.043967 6.944219 34 H 7.004610 6.341845 8.210334 7.650846 8.496013 35 H 6.206972 4.750982 7.156700 5.931217 7.039615 36 H 7.668283 6.413835 8.735320 7.651705 8.729720 37 H 6.494813 5.649437 7.607942 6.896049 7.784625 38 H 6.938046 5.164295 7.776951 6.238443 7.474490 39 H 8.777686 6.964121 9.657512 8.036328 9.329506 40 H 11.147359 10.200537 12.376774 11.527532 12.552385 41 H 11.190844 9.444740 12.118787 10.519541 11.815031 42 H 9.254227 8.431601 10.364951 9.635173 10.538982 43 H 2.931808 4.299619 4.260701 5.300767 5.285361 44 H 9.803787 8.153966 10.512479 8.986899 10.140244 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257839 3.317151 0.000000 34 H 9.859900 2.596393 1.778836 0.000000 35 H 8.288846 3.058563 4.272302 4.725597 0.000000 36 H 10.016863 2.494693 4.740901 4.534351 1.776170 37 H 9.103481 2.476311 4.895686 4.856777 1.774557 38 H 8.640423 4.034845 2.565182 3.477634 3.474085 39 H 10.479686 4.295667 4.508392 4.620572 3.509670 40 H 13.911357 4.513893 6.141291 4.680244 6.475782 41 H 12.960236 5.787040 6.573649 6.163893 5.544903 42 H 11.818243 4.753976 3.635547 2.542195 6.738444 43 H 6.625752 5.158460 4.667489 5.278404 5.935420 44 H 11.123630 6.907356 4.773284 5.187207 7.119066 45 H 4.584178 6.831607 6.000147 7.059268 6.641239 46 H 4.599205 5.581963 4.260917 5.806692 3.945617 47 H 2.674588 8.949791 7.729743 9.069295 8.158014 48 H 2.675619 8.054473 6.493931 8.154159 6.175095 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811596 0.000000 39 H 3.131717 4.675444 2.403593 0.000000 40 H 4.990405 6.194775 6.024046 4.948079 0.000000 41 H 4.508949 6.276571 4.742870 2.495744 4.297129 42 H 6.247709 7.042043 4.524314 5.262439 4.303718 43 H 6.831697 5.626755 6.640889 8.315187 9.350493 44 H 7.181753 8.308141 3.714356 4.576925 6.810731 45 H 7.950950 6.659768 7.492103 9.290216 11.199500 46 H 5.617985 5.090225 4.205195 5.936269 9.431929 47 H 9.705021 8.495801 8.823680 10.718792 13.287655 48 H 7.919692 7.341751 6.292707 8.001148 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050895 0.000000 43 H 10.459969 7.592958 0.000000 44 H 5.556156 4.165025 9.356935 0.000000 45 H 11.634943 9.349139 2.297777 10.327187 0.000000 46 H 8.420654 7.811834 4.764478 7.317310 4.293870 47 H 13.172280 11.218725 4.718802 11.484649 2.456189 48 H 10.454772 9.996386 6.316743 8.892772 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833299 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628867047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207426370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 3339 1623. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1433 726. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000392 -0.000002493 -0.000001799 2 9 0.000000241 -0.000001864 -0.000000284 3 9 -0.000000225 0.000001447 0.000000082 4 8 -0.000000126 0.000001339 0.000000605 5 7 0.000000362 -0.000000453 0.000002535 6 7 0.000000091 -0.000000497 -0.000001297 7 7 -0.000000368 0.000000435 0.000002915 8 7 0.000000172 -0.000000582 0.000004251 9 7 -0.000000148 0.000001595 -0.000000142 10 6 -0.000000115 -0.000000049 0.000000046 11 6 0.000000045 -0.000000271 -0.000001527 12 6 0.000000202 -0.000001244 0.000001142 13 6 0.000000031 0.000000591 0.000000025 14 6 -0.000000129 0.000000991 -0.000002322 15 6 -0.000000035 -0.000000975 -0.000001382 16 6 0.000000022 -0.000000488 -0.000000321 17 6 -0.000000149 0.000001853 0.000000449 18 6 0.000000315 -0.000001071 -0.000001226 19 6 -0.000000108 -0.000000233 -0.000000249 20 6 -0.000000394 0.000002132 0.000000371 21 6 -0.000000079 -0.000001495 0.000003148 22 6 0.000000267 -0.000002425 -0.000001611 23 6 -0.000000022 0.000001113 0.000000123 24 6 -0.000000001 -0.000000572 -0.000001090 25 6 0.000000265 0.000000410 0.000004148 26 6 0.000000042 -0.000001248 -0.000001396 27 6 -0.000000141 0.000000599 -0.000000185 28 6 0.000000177 -0.000000539 -0.000001391 29 6 0.000000083 0.000001276 -0.000000234 30 6 -0.000000008 0.000000536 -0.000000512 31 6 -0.000000381 0.000001106 -0.000000122 32 1 0.000000119 -0.000001131 -0.000001738 33 1 0.000000175 -0.000001133 0.000001208 34 1 0.000000322 -0.000001981 0.000000765 35 1 -0.000000252 0.000001684 -0.000002126 36 1 -0.000000197 0.000001311 -0.000002456 37 1 -0.000000057 0.000000525 -0.000003475 38 1 -0.000000191 0.000001372 0.000001447 39 1 -0.000000418 0.000002588 0.000000458 40 1 0.000000148 -0.000001008 -0.000000390 41 1 -0.000000401 0.000003212 0.000000541 42 1 0.000000362 -0.000002302 0.000002845 43 1 0.000000399 -0.000003304 -0.000001674 44 1 -0.000000135 0.000001244 0.000005017 45 1 0.000000278 -0.000002220 -0.000001742 46 1 -0.000000241 0.000001236 -0.000000304 47 1 0.000000113 -0.000001216 -0.000001340 48 1 -0.000000300 0.000002198 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000882 RMS 0.000000173 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 29 55 57 65 95 101 102 106 DE= 2.91D-11 DEPred=-7.18D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00056 0.00213 0.00280 0.00326 0.00412 Eigenvalues --- 0.00616 0.00971 0.01109 0.01521 0.01680 Eigenvalues --- 0.01746 0.01868 0.01988 0.02066 0.02097 Eigenvalues --- 0.02112 0.02153 0.02171 0.02186 0.02203 Eigenvalues --- 0.02212 0.02216 0.02234 0.02237 0.02263 Eigenvalues --- 0.02276 0.02284 0.02331 0.02405 0.02472 Eigenvalues --- 0.02529 0.02777 0.02999 0.03863 0.04255 Eigenvalues --- 0.04930 0.05174 0.05503 0.05573 0.05605 Eigenvalues --- 0.05686 0.05830 0.06444 0.06467 0.06837 Eigenvalues --- 0.07923 0.08229 0.08903 0.09324 0.12154 Eigenvalues --- 0.12772 0.14197 0.15115 0.15377 0.15792 Eigenvalues --- 0.15970 0.15989 0.15996 0.16003 0.16015 Eigenvalues --- 0.16027 0.16091 0.16120 0.16347 0.16694 Eigenvalues --- 0.17563 0.19133 0.21023 0.21759 0.21872 Eigenvalues --- 0.22106 0.22590 0.22770 0.23223 0.23938 Eigenvalues --- 0.24128 0.24250 0.24572 0.24883 0.24976 Eigenvalues --- 0.25207 0.25723 0.25790 0.26321 0.27352 Eigenvalues --- 0.28242 0.29546 0.29930 0.31424 0.32344 Eigenvalues --- 0.32515 0.33748 0.34209 0.34462 0.34540 Eigenvalues --- 0.34623 0.34703 0.34825 0.35105 0.35260 Eigenvalues --- 0.35399 0.35495 0.35529 0.35608 0.35659 Eigenvalues --- 0.35700 0.35813 0.36020 0.36106 0.36378 Eigenvalues --- 0.37909 0.40287 0.42010 0.42233 0.42713 Eigenvalues --- 0.43417 0.43701 0.44533 0.45779 0.46006 Eigenvalues --- 0.46633 0.46891 0.47368 0.47655 0.47886 Eigenvalues --- 0.48210 0.49200 0.49524 0.50910 0.51381 Eigenvalues --- 0.52590 0.53696 0.54799 0.55818 0.61392 Eigenvalues --- 0.63497 0.66662 1.28352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.00688028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13429 0.86571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 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1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 -0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 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-0.75214 D7 1.36228 -0.00000 -0.00000 0.00000 -0.00000 1.36228 D8 3.03667 0.00000 0.00000 -0.00001 -0.00000 3.03666 D9 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 0.00000 0.00000 -0.00001 -0.00000 -1.03002 D11 1.05495 0.00000 0.00000 -0.00001 -0.00000 1.05494 D12 3.11938 -0.00000 0.00000 -0.00001 -0.00000 3.11938 D13 1.96927 0.00000 0.00001 -0.00001 -0.00001 1.96926 D14 -2.22896 0.00000 0.00000 -0.00001 -0.00001 -2.22896 D15 -0.16452 -0.00000 0.00000 -0.00001 -0.00001 -0.16453 D16 -0.01686 -0.00000 -0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 -0.00000 0.00001 0.00000 -3.02801 D19 0.11924 -0.00000 -0.00000 0.00001 0.00001 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 -0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 -0.00000 -0.00000 -0.91328 D31 1.25626 0.00000 -0.00000 -0.00000 -0.00000 1.25625 D32 -2.98095 -0.00000 -0.00000 -0.00000 -0.00000 -2.98096 D33 -2.98383 0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 0.00000 0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 0.00000 -0.00000 -0.00000 1.23167 D36 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D37 -2.93106 0.00000 -0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 -0.00000 -0.00000 -0.00000 -0.88508 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 -0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88562 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 0.00000 0.00000 0.00000 0.00000 -2.96962 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 0.00000 -0.00000 0.00000 -3.06491 D49 0.07176 -0.00000 0.00000 -0.00000 0.00000 0.07177 D50 1.15600 -0.00000 0.00000 -0.00000 0.00000 1.15600 D51 -1.99051 -0.00000 0.00000 -0.00000 0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 -0.00000 -0.00000 -0.00000 1.11830 D55 -0.98359 -0.00000 -0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07229 -0.00000 -0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 0.00000 -0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 0.00000 -0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 0.00000 -0.00000 -0.00000 -0.00000 1.02212 D60 -3.12344 -0.00000 -0.00000 -0.00000 -0.00000 -3.12345 D61 1.05785 -0.00000 -0.00000 -0.00000 -0.00000 1.05784 D62 -1.03085 -0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93028 -0.00000 -0.00002 -0.00000 -0.00002 1.93026 D64 -1.21955 -0.00000 -0.00002 -0.00000 -0.00002 -1.21957 D65 -2.17293 -0.00000 -0.00002 -0.00000 -0.00002 -2.17296 D66 0.96043 -0.00000 -0.00002 -0.00000 -0.00002 0.96040 D67 -0.10463 -0.00000 -0.00002 -0.00000 -0.00002 -0.10465 D68 3.02873 -0.00000 -0.00002 -0.00000 -0.00002 3.02871 D69 -0.00295 -0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 -0.00000 0.00000 3.13222 D71 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D72 -0.00465 0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 -0.00000 0.00000 -0.00000 -3.13425 D74 0.01503 -0.00000 -0.00000 0.00000 -0.00000 0.01503 D75 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 -0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13832 D78 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92865 -0.00000 -0.00001 0.00000 -0.00001 -2.92866 D90 0.21465 -0.00000 -0.00001 -0.00000 -0.00001 0.21464 D91 0.22804 -0.00000 -0.00001 -0.00000 -0.00001 0.22803 D92 -2.91184 -0.00000 -0.00001 -0.00000 -0.00001 -2.91185 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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=-7.442121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710351 2.595254 2 9 0 -3.549836 -0.978243 1.772327 3 9 0 -6.993181 -0.952004 -1.392038 4 8 0 -0.814879 0.230100 -1.271343 5 7 0 -2.110102 2.017350 0.699235 6 7 0 1.553248 -1.056710 0.251094 7 7 0 -1.842809 2.724443 -0.423185 8 7 0 -3.649929 3.570791 0.627729 9 7 0 8.624535 1.004031 -1.667018 10 6 0 -1.512281 -0.225098 -0.138761 11 6 0 -0.879975 -1.585519 0.283935 12 6 0 -1.358428 0.815107 0.998559 13 6 0 -2.998290 -0.432520 -0.467525 14 6 0 -0.817005 -2.562796 -0.894333 15 6 0 0.486860 -1.414902 0.895941 16 6 0 -3.943199 -0.794318 0.490851 17 6 0 -3.470592 -0.256779 -1.768118 18 6 0 2.655285 -0.987995 1.077175 19 6 0 -5.286949 -0.974749 0.214104 20 6 0 -4.810331 -0.427860 -2.099012 21 6 0 -3.193787 2.528154 1.301876 22 6 0 2.412475 -1.306156 2.384750 23 6 0 -5.696814 -0.783862 -1.096145 24 6 0 3.949631 -0.574728 0.501322 25 6 0 -2.793044 3.643550 -0.419564 26 6 0 5.148118 -0.723165 1.210022 27 6 0 3.983975 -0.018717 -0.783122 28 6 0 6.352231 -0.316849 0.657973 29 6 0 5.183011 0.389067 -1.346133 30 6 0 6.372916 0.242776 -0.624793 31 6 0 7.618191 0.663614 -1.201722 32 1 0 -1.534002 -2.002954 1.054644 33 1 0 -0.303022 1.077068 1.095211 34 1 0 -1.721735 0.427241 1.949164 35 1 0 -0.154822 -2.176446 -1.669796 36 1 0 -1.811702 -2.712814 -1.320744 37 1 0 -0.436256 -3.529566 -0.556733 38 1 0 -1.005254 1.178562 -1.369889 39 1 0 -2.756047 0.014982 -2.535248 40 1 0 -5.984593 -1.252085 0.993848 41 1 0 -5.164892 -0.289044 -3.112971 42 1 0 -3.601864 2.117705 2.214108 43 1 0 3.096833 -1.312807 3.220008 44 1 0 -2.862558 4.390562 -1.196901 45 1 0 5.149733 -1.170999 2.197632 46 1 0 3.056683 0.090784 -1.332859 47 1 0 7.276213 -0.436398 1.212081 48 1 0 5.201973 0.821361 -2.340117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603199 4.266615 6.291530 0.000000 5 N 5.071082 3.492555 6.085634 2.958892 0.000000 6 N 2.560267 5.325577 8.703579 3.095435 4.803208 7 N 5.961701 4.630777 6.401661 2.828031 1.353237 8 N 7.154737 4.691890 5.975990 4.775374 2.188460 9 N 9.349832 12.805226 15.742133 9.479350 11.038950 10 C 3.851542 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661429 2.935488 6.370878 2.406269 1.449137 13 C 5.012202 2.370433 4.133248 2.419188 2.855183 14 C 3.922256 4.134035 6.402149 2.818228 5.018894 15 C 1.745966 4.153750 7.835824 3.016235 4.308510 16 C 5.231407 1.353050 3.587831 3.733784 3.362907 17 C 6.247538 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243946 9.959478 4.363637 5.646579 19 C 6.538406 2.333588 2.343382 4.863911 4.390942 20 C 7.394978 4.108410 2.353587 4.132987 4.593525 21 C 5.937449 3.555688 5.814126 4.190669 1.341071 22 C 1.716224 6.002645 10.141791 5.113014 5.860065 23 C 7.493175 3.588235 1.340296 4.989198 4.892308 24 C 3.982659 7.617105 11.111808 5.146906 6.593816 25 C 7.096643 5.170889 6.301267 4.036125 2.088695 26 C 4.708263 8.719842 12.419107 6.528646 7.775158 27 C 4.968184 8.013072 11.033574 4.830039 6.593992 28 C 6.082093 9.986499 13.516878 7.442371 8.778455 29 C 6.286813 9.373203 12.249907 6.000463 7.747537 30 C 6.761082 10.280957 13.441306 7.216826 8.767197 31 C 8.192486 11.673280 14.701654 8.444492 10.004295 32 H 2.777003 2.372486 6.073993 3.303616 4.076892 33 H 3.338460 3.901870 7.420361 2.565137 2.075202 34 H 3.336936 2.312706 6.391721 3.351554 2.059515 35 H 4.386444 4.980966 6.952666 2.527034 5.198399 36 H 4.789848 3.949296 5.472957 3.107545 5.152069 37 H 3.830207 4.650608 7.094705 3.845661 5.928533 38 H 5.213134 4.582601 6.355712 0.972386 2.491090 39 H 6.453402 4.491302 4.493918 2.326341 3.858575 40 H 6.945159 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752234 5.402232 42 H 5.814337 3.127742 5.824811 4.845483 2.128442 43 H 2.453392 6.810720 11.099978 6.152583 6.675059 44 H 8.044193 6.173551 6.755970 4.637669 3.129481 45 H 4.442693 8.712092 12.664283 7.040842 8.069447 46 H 4.894766 7.377743 10.103992 3.874556 5.876796 47 H 6.784173 10.854068 14.514230 8.489840 9.715287 48 H 7.107571 9.835900 12.359832 6.139574 8.008401 6 7 8 9 10 6 N 0.000000 7 N 5.126887 0.000000 8 N 6.973426 2.255307 0.000000 9 N 7.611105 10.680461 12.748200 0.000000 10 C 3.200162 2.981599 4.423327 10.324794 0.000000 11 C 2.490239 4.472453 5.863308 10.042295 1.558599 12 C 3.541223 2.429310 3.603094 10.334435 1.548934 13 C 4.650003 3.362070 4.201275 11.772533 1.536012 14 C 3.032885 5.406399 6.925534 10.122350 2.553259 15 C 1.296654 4.929668 6.483988 8.868019 2.546136 16 C 5.507927 4.198663 4.377090 12.877826 2.574836 17 C 5.473214 3.653246 4.519130 12.161084 2.547703 18 C 1.378992 6.022137 7.793604 6.865181 4.407848 19 C 6.840788 5.094336 4.849006 14.176868 3.864532 20 C 6.812751 4.642369 4.977033 13.517861 3.841982 21 C 6.040673 2.199888 1.322736 12.280473 3.533170 22 C 2.313651 6.499052 7.976496 7.768106 4.789625 23 C 7.379220 5.254943 5.111211 14.443805 4.328870 24 C 2.457148 6.729904 8.657634 5.389704 5.510393 25 C 6.436807 1.322013 1.355127 11.784919 4.084806 26 C 3.735490 7.964071 9.807281 4.831774 6.813824 27 C 2.838216 6.450264 8.552869 4.833434 5.537746 28 C 4.872698 8.807783 10.731164 3.509084 7.905299 29 C 4.220970 7.461097 9.593765 3.510732 6.830950 30 C 5.068041 8.584722 10.634938 2.595290 7.914004 31 C 6.469445 9.714096 11.780029 1.159790 9.234999 32 H 3.327488 4.962622 5.977126 10.938248 2.141368 33 H 2.951488 2.718513 4.199879 9.345401 2.163476 34 H 3.976313 3.304517 3.917401 10.975189 2.197464 35 H 2.803770 5.331233 7.108103 9.337695 2.827459 36 H 4.066478 5.510929 6.830763 11.083767 2.770464 37 H 3.275015 6.411618 7.883256 10.192358 3.500292 38 H 3.764301 1.996871 4.087486 9.635953 1.934687 39 H 5.242351 3.554713 4.842233 11.456426 2.710671 40 H 7.576866 5.913977 5.370739 15.019883 4.726423 41 H 7.552460 5.229941 5.584468 13.925198 4.710794 42 H 6.364394 3.227649 2.151829 12.875879 3.923146 43 H 3.355993 7.346585 8.722857 7.733450 5.805891 44 H 7.160224 2.101066 2.149709 11.985113 4.924147 45 H 4.091061 8.422518 10.118460 5.633873 7.122914 46 H 2.466975 5.636372 7.805959 5.652138 4.732978 47 H 5.836147 9.788850 11.652451 3.490275 8.894214 48 H 4.853320 7.544886 9.732607 3.492902 7.142986 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170513 3.086917 1.393641 3.849590 4.491619 17 C 3.561990 3.642071 1.394810 3.622532 4.909164 18 C 3.672101 4.400823 5.887068 4.292277 2.217467 19 C 4.449645 4.387737 2.448794 4.871440 5.830567 20 C 4.739864 4.801619 2.438290 4.685707 6.164757 21 C 4.828275 2.528849 3.454647 6.032429 5.409218 22 C 3.915571 4.543236 6.178600 4.770857 2.436467 23 C 5.074368 5.076030 2.792961 5.197872 6.527208 24 C 4.939033 5.509480 7.016588 5.349868 3.585024 25 C 5.612300 3.474088 4.081516 6.530610 6.170597 26 C 6.159480 6.689255 8.322416 6.587506 4.722761 27 C 5.220296 5.693059 7.001633 5.434530 4.122911 28 C 7.352158 7.800742 9.418725 7.671497 5.972012 29 C 6.581482 6.962005 8.269259 6.702075 5.507725 30 C 7.534777 7.920638 9.396822 7.722619 6.301284 31 C 8.915413 9.243585 10.698141 9.036411 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179841 2.621743 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166127 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776156 3.753191 39 H 3.745536 3.883469 2.129417 3.619037 4.932958 40 H 5.164521 5.067022 3.424223 5.655719 6.474241 41 H 5.619639 5.710780 3.422446 5.384833 7.020060 42 H 4.984789 2.864843 3.749547 6.270960 5.561883 43 H 4.950746 5.414074 7.177975 5.814498 3.496236 44 H 6.468157 4.457166 4.879808 7.254311 7.021539 45 H 6.339672 6.909309 8.604575 6.862893 4.847295 46 H 4.573979 5.045132 6.138839 4.715850 3.720031 47 H 8.288868 8.727478 10.410884 8.628947 6.866784 48 H 7.047610 7.361090 8.504301 7.054849 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793875 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132486 2.424203 0.000000 21 C 3.501171 4.154195 6.828282 4.223140 4.787199 22 C 6.651573 7.277224 1.367455 8.006415 8.546605 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766026 1.475713 9.249699 9.138941 25 C 4.674011 4.182133 7.305870 5.286756 4.844210 26 C 9.119995 9.130662 2.510378 10.485503 10.497981 27 C 8.066266 7.523129 2.483067 9.373287 8.901617 28 C 10.307850 10.118171 3.780685 11.666207 11.498525 29 C 9.384168 8.687925 3.762728 10.673069 10.054903 30 C 10.427964 9.922268 4.269927 11.753237 11.299915 31 C 11.775232 11.141321 5.705402 13.085543 12.508581 32 H 2.753705 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607824 5.461303 5.725705 34 H 2.924685 4.164681 4.682047 4.205563 5.163172 35 H 4.574984 3.832639 4.105480 5.597490 4.991547 36 H 3.392018 2.997360 5.355277 4.177795 3.849479 37 H 4.569209 4.624477 4.322830 5.536290 5.579582 38 H 3.998266 2.880397 4.907304 5.047643 4.194142 39 H 3.349861 1.083013 6.583166 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400882 4.638268 7.077422 4.050037 5.152018 43 H 7.568300 8.314304 2.211831 8.912774 9.570702 44 H 5.558711 4.721628 8.034108 6.054352 5.274923 45 H 9.259395 9.532732 2.740654 10.625311 10.872731 46 H 7.287500 6.550997 2.670796 8.552465 7.921230 47 H 11.248265 11.153818 4.655688 12.614231 12.531877 48 H 9.708705 8.758022 4.630040 10.943836 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794277 8.840248 0.000000 24 C 7.829252 2.538727 9.780058 0.000000 25 C 2.089990 7.711109 5.337754 8.006595 0.000000 26 C 8.953597 3.033745 11.087589 1.400235 9.207921 27 C 7.896457 3.763313 9.716023 1.400044 7.711833 28 C 9.981739 4.413860 12.185012 2.421472 10.024066 29 C 9.042034 4.946629 10.945723 2.421408 8.664158 30 C 10.022814 5.209763 12.122480 2.794415 9.778660 31 C 11.253594 6.621348 13.393867 4.229914 10.857513 32 H 4.831868 4.222486 4.841599 5.693525 5.970049 33 H 3.241124 3.836221 6.112126 4.600673 3.883501 34 H 2.645705 4.504009 5.151886 5.938399 4.135604 35 H 6.340300 4.877270 5.742999 4.911801 6.511194 36 H 6.021299 5.792499 4.343431 6.409703 6.494499 37 H 6.910454 4.659522 5.958467 5.393195 7.551613 38 H 3.708019 5.652611 5.092817 5.579098 3.189902 39 H 4.607729 7.257093 3.370056 7.384756 4.200475 40 H 4.708895 8.511656 2.161045 9.969463 6.012567 41 H 5.595779 9.416791 2.143682 9.809142 5.324040 42 H 1.080353 6.922732 4.875005 8.198043 3.149385 43 H 7.616043 1.079835 9.810054 2.943345 8.514846 44 H 3.134033 8.550251 5.900663 8.599069 1.080329 45 H 9.170630 2.746973 11.342240 2.161770 9.649731 46 H 7.207702 4.023315 8.800269 2.145806 6.904749 47 H 10.881982 5.078147 13.181353 3.404476 10.986272 48 H 9.309459 5.884895 11.086377 3.404585 8.693306 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523546 8.389467 33 H 5.741860 4.806998 6.813705 6.044011 6.944250 34 H 7.004616 6.341876 8.210346 7.650879 8.496038 35 H 6.206975 4.750960 7.156699 5.931195 7.039604 36 H 7.668283 6.413819 8.735317 7.651687 8.729709 37 H 6.494808 5.649403 7.607931 6.896013 7.784601 38 H 6.938046 5.164318 7.776957 6.238468 7.474506 39 H 8.777683 6.964121 9.657510 8.036328 9.329506 40 H 11.147365 10.200548 12.376781 11.527544 12.552395 41 H 11.190841 9.444737 12.118784 10.519537 11.815028 42 H 9.254238 8.431646 10.364971 9.635224 10.539020 43 H 2.931807 4.299620 4.260701 5.300769 5.285362 44 H 9.803796 8.154016 10.512498 8.986958 10.140286 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257872 3.317151 0.000000 34 H 9.859927 2.596393 1.778836 0.000000 35 H 8.288833 3.058563 4.272304 4.725598 0.000000 36 H 10.016851 2.494692 4.740903 4.534351 1.776170 37 H 9.103454 2.476313 4.895686 4.856779 1.774556 38 H 8.640442 4.034845 2.565179 3.477634 3.474084 39 H 10.479686 4.295670 4.508390 4.620574 3.509663 40 H 13.911368 4.513896 6.141292 4.680248 6.475776 41 H 12.960233 5.787043 6.573647 6.163896 5.544894 42 H 11.818287 4.753971 3.635549 2.542194 6.738438 43 H 6.625754 5.158462 4.667470 5.278390 5.935428 44 H 11.123680 6.907355 4.773284 5.187207 7.119063 45 H 4.584178 6.831609 6.000140 7.059262 6.641252 46 H 4.599205 5.581961 4.260974 5.806734 3.945582 47 H 2.674588 8.949791 7.729751 9.069302 8.158018 48 H 2.675619 8.054471 6.493984 8.154201 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131721 4.675444 2.403592 0.000000 40 H 4.990399 6.194777 6.024045 4.948079 0.000000 41 H 4.508949 6.276571 4.742868 2.495743 4.297129 42 H 6.247702 7.042038 4.524313 5.262435 4.303710 43 H 6.831702 5.626766 6.640872 8.315178 9.350495 44 H 7.181754 8.308140 3.714357 4.576922 6.810723 45 H 7.950958 6.659777 7.492096 9.290213 11.199504 46 H 5.617960 5.090179 4.205230 5.936270 9.431942 47 H 9.705023 8.495796 8.823681 10.718789 13.287661 48 H 7.919668 7.341706 6.292741 8.001149 11.855536 41 42 43 44 45 41 H 0.000000 42 H 6.050890 0.000000 43 H 10.459962 7.592943 0.000000 44 H 5.556148 4.165025 9.356914 0.000000 45 H 11.634941 9.349134 2.297774 10.327179 0.000000 46 H 8.420651 7.811890 4.764481 7.317376 4.293870 47 H 13.172277 11.218737 4.718801 11.484660 2.456189 48 H 10.454769 9.996450 6.316745 8.892851 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628544727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207103845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2702 1947. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000345 -0.000002710 -0.000001771 2 9 0.000000226 -0.000001805 -0.000000423 3 9 -0.000000201 0.000001443 0.000000086 4 8 -0.000000112 0.000001282 0.000000455 5 7 0.000000223 -0.000000733 0.000002426 6 7 0.000000068 -0.000000260 -0.000001176 7 7 -0.000000157 0.000000358 0.000003154 8 7 0.000000165 -0.000000517 0.000004197 9 7 -0.000000211 0.000001635 -0.000000081 10 6 0.000000000 0.000000090 0.000000064 11 6 0.000000013 -0.000000246 -0.000001425 12 6 0.000000139 -0.000001031 0.000001117 13 6 -0.000000081 0.000000471 0.000000071 14 6 -0.000000123 0.000000870 -0.000002413 15 6 0.000000104 -0.000000918 -0.000001408 16 6 0.000000073 -0.000000520 -0.000000103 17 6 -0.000000253 0.000001822 0.000000288 18 6 0.000000152 -0.000001168 -0.000001280 19 6 -0.000000008 -0.000000209 -0.000000206 20 6 -0.000000319 0.000002152 0.000000332 21 6 0.000000242 -0.000001402 0.000003084 22 6 0.000000335 -0.000002466 -0.000001604 23 6 -0.000000123 0.000001150 0.000000089 24 6 0.000000039 -0.000000574 -0.000001065 25 6 -0.000000067 0.000000454 0.000004237 26 6 0.000000180 -0.000001278 -0.000001378 27 6 -0.000000099 0.000000728 -0.000000458 28 6 0.000000087 -0.000000731 -0.000001171 29 6 -0.000000127 0.000001313 -0.000000178 30 6 -0.000000050 0.000000587 -0.000000549 31 6 -0.000000238 0.000001107 -0.000000246 32 1 0.000000131 -0.000001090 -0.000001733 33 1 0.000000172 -0.000001153 0.000001240 34 1 0.000000279 -0.000002028 0.000000781 35 1 -0.000000233 0.000001695 -0.000002119 36 1 -0.000000198 0.000001333 -0.000002434 37 1 -0.000000093 0.000000548 -0.000003459 38 1 -0.000000190 0.000001368 0.000001464 39 1 -0.000000363 0.000002577 0.000000489 40 1 0.000000137 -0.000000999 -0.000000359 41 1 -0.000000425 0.000003196 0.000000523 42 1 0.000000312 -0.000002261 0.000002805 43 1 0.000000427 -0.000003337 -0.000001679 44 1 -0.000000133 0.000001222 0.000004996 45 1 0.000000301 -0.000002305 -0.000001799 46 1 -0.000000186 0.000001315 -0.000000238 47 1 0.000000157 -0.000001308 -0.000001359 48 1 -0.000000319 0.000002332 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000028 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 29 57 95 101 102 107 DE= -3.96D-11 DEPred=-7.44D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00262 0.00296 0.00367 0.00448 Eigenvalues --- 0.00585 0.00993 0.01122 0.01510 0.01672 Eigenvalues --- 0.01752 0.01858 0.01881 0.02065 0.02094 Eigenvalues --- 0.02100 0.02148 0.02168 0.02183 0.02197 Eigenvalues --- 0.02212 0.02217 0.02220 0.02238 0.02259 Eigenvalues --- 0.02276 0.02283 0.02337 0.02381 0.02469 Eigenvalues --- 0.02522 0.02792 0.02942 0.03879 0.04311 Eigenvalues --- 0.04881 0.05177 0.05430 0.05581 0.05611 Eigenvalues --- 0.05688 0.05903 0.06472 0.06572 0.06937 Eigenvalues --- 0.07748 0.08278 0.08413 0.09296 0.12216 Eigenvalues --- 0.12852 0.14530 0.14902 0.15404 0.15681 Eigenvalues --- 0.15971 0.15993 0.15994 0.16005 0.16013 Eigenvalues --- 0.16029 0.16089 0.16117 0.16371 0.16850 Eigenvalues --- 0.17489 0.19099 0.20646 0.21218 0.21875 Eigenvalues --- 0.22133 0.22658 0.22796 0.23319 0.23951 Eigenvalues --- 0.24131 0.24273 0.24492 0.24860 0.24979 Eigenvalues --- 0.25212 0.25576 0.25633 0.26290 0.27244 Eigenvalues --- 0.28180 0.29385 0.30029 0.31651 0.32271 Eigenvalues --- 0.32584 0.33408 0.34191 0.34491 0.34572 Eigenvalues --- 0.34631 0.34659 0.34824 0.35085 0.35149 Eigenvalues --- 0.35447 0.35498 0.35533 0.35584 0.35670 Eigenvalues --- 0.35705 0.35824 0.36033 0.36188 0.36431 Eigenvalues --- 0.37093 0.40400 0.42008 0.42197 0.42776 Eigenvalues --- 0.43205 0.43896 0.44808 0.45635 0.46035 Eigenvalues --- 0.46601 0.47017 0.47531 0.47858 0.47883 Eigenvalues --- 0.48169 0.48862 0.50148 0.50299 0.51391 Eigenvalues --- 0.52717 0.53722 0.54835 0.55892 0.62213 Eigenvalues --- 0.63494 0.67000 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.34934280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29130885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 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0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.079036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710374 2.595244 2 9 0 -3.549835 -0.978236 1.772329 3 9 0 -6.993187 -0.952000 -1.392028 4 8 0 -0.814884 0.230094 -1.271353 5 7 0 -2.110093 2.017348 0.699231 6 7 0 1.553245 -1.056710 0.251092 7 7 0 -1.842816 2.724433 -0.423197 8 7 0 -3.649902 3.570808 0.627752 9 7 0 8.624531 1.004043 -1.667009 10 6 0 -1.512283 -0.225102 -0.138769 11 6 0 -0.879976 -1.585524 0.283925 12 6 0 -1.358420 0.815102 0.998551 13 6 0 -2.998294 -0.432520 -0.467527 14 6 0 -0.817003 -2.562797 -0.894346 15 6 0 0.486857 -1.414909 0.895934 16 6 0 -3.943200 -0.794313 0.490854 17 6 0 -3.470598 -0.256784 -1.768119 18 6 0 2.655281 -0.988000 1.077175 19 6 0 -5.286952 -0.974743 0.214110 20 6 0 -4.810338 -0.427864 -2.099009 21 6 0 -3.193759 2.528167 1.301893 22 6 0 2.412470 -1.306173 2.384746 23 6 0 -5.696819 -0.783859 -1.096138 24 6 0 3.949627 -0.574727 0.501325 25 6 0 -2.793039 3.643553 -0.419559 26 6 0 5.148111 -0.723139 1.210036 27 6 0 3.983975 -0.018737 -0.783127 28 6 0 6.352224 -0.316820 0.657989 29 6 0 5.183011 0.389051 -1.346136 30 6 0 6.372912 0.242784 -0.624786 31 6 0 7.618187 0.663624 -1.201714 32 1 0 -1.534004 -2.002962 1.054631 33 1 0 -0.303013 1.077060 1.095196 34 1 0 -1.721724 0.427238 1.949157 35 1 0 -0.154820 -2.176443 -1.669808 36 1 0 -1.811699 -2.712817 -1.320760 37 1 0 -0.436251 -3.529568 -0.556749 38 1 0 -1.005263 1.178556 -1.369901 39 1 0 -2.756054 0.014973 -2.535252 40 1 0 -5.984594 -1.252074 0.993856 41 1 0 -5.164902 -0.289051 -3.112968 42 1 0 -3.601822 2.117727 2.214135 43 1 0 3.096826 -1.312833 3.220005 44 1 0 -2.862560 4.390563 -1.196897 45 1 0 5.149724 -1.170954 2.197655 46 1 0 3.056686 0.090746 -1.332873 47 1 0 7.276202 -0.436349 1.212106 48 1 0 5.201975 0.821328 -2.340128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603206 4.266616 6.291530 0.000000 5 N 5.071087 3.492552 6.085639 2.958892 0.000000 6 N 2.560267 5.325575 8.703581 3.095438 4.803198 7 N 5.961712 4.630767 6.401650 2.828027 1.353237 8 N 7.154737 4.691894 5.976024 4.775384 2.188460 9 N 9.349834 12.805220 15.742136 9.479351 11.038933 10 C 3.851545 2.893289 5.669159 1.405815 2.467429 11 C 2.835541 3.116455 6.370363 2.391568 3.829668 12 C 3.661434 2.935488 6.370881 2.406268 1.449137 13 C 5.012201 2.370434 4.133248 2.419188 2.855185 14 C 3.922252 4.134049 6.402157 2.818223 5.018895 15 C 1.745966 4.153749 7.835823 3.016239 4.308507 16 C 5.231404 1.353049 3.587831 3.733784 3.362907 17 C 6.247536 3.614075 3.610181 2.745295 3.620838 18 C 2.535068 6.243941 9.959478 4.363643 5.646570 19 C 6.538401 2.333588 2.343382 4.863910 4.390943 20 C 7.394975 4.108410 2.353587 4.132986 4.593531 21 C 5.937447 3.555694 5.814158 4.190678 1.341070 22 C 1.716224 6.002640 10.141788 5.113022 5.860063 23 C 7.493170 3.588234 1.340296 4.989198 4.892312 24 C 3.982659 7.617099 11.111810 5.146911 6.593803 25 C 7.096650 5.170884 6.301274 4.036130 2.088695 26 C 4.708263 8.719834 12.419108 6.528648 7.775134 27 C 4.968184 8.013070 11.033578 4.830045 6.593990 28 C 6.082094 9.986490 13.516879 7.442372 8.778431 29 C 6.286814 9.373201 12.249912 6.000467 7.747532 30 C 6.761083 10.280951 13.441309 7.216829 8.767182 31 C 8.192487 11.673275 14.701657 8.444494 10.004278 32 H 2.777001 2.372494 6.073989 3.303615 4.076896 33 H 3.338470 3.901871 7.420364 2.565135 2.075203 34 H 3.336936 2.312707 6.391725 3.351553 2.059514 35 H 4.386442 4.980977 6.952675 2.527029 5.198396 36 H 4.789844 3.949314 5.472968 3.107541 5.152074 37 H 3.830199 4.650624 7.094713 3.845657 5.928533 38 H 5.213146 4.582597 6.355705 0.972386 2.491090 39 H 6.453402 4.491303 4.493917 2.326340 3.858582 40 H 6.945154 2.570809 2.607633 5.835572 5.078158 41 H 8.347631 5.191295 2.596876 4.752232 5.402240 42 H 5.814329 3.127759 5.824860 4.845493 2.128442 43 H 2.453392 6.810714 11.099974 6.152592 6.675059 44 H 8.044203 6.173544 6.755970 4.637674 3.129482 45 H 4.442694 8.712082 12.664283 7.040845 8.069417 46 H 4.894767 7.377744 10.103997 3.874565 5.876806 47 H 6.784173 10.854058 14.514231 8.489840 9.715257 48 H 7.107572 9.835899 12.359837 6.139579 8.008402 6 7 8 9 10 6 N 0.000000 7 N 5.126884 0.000000 8 N 6.973417 2.255306 0.000000 9 N 7.611104 10.680457 12.748174 0.000000 10 C 3.200160 2.981595 4.423337 10.324791 0.000000 11 C 2.490239 4.472450 5.863315 10.042294 1.558598 12 C 3.541211 2.429311 3.603095 10.334419 1.548933 13 C 4.650003 3.362060 4.201294 11.772533 1.536012 14 C 3.032887 5.406393 6.925548 10.122348 2.553259 15 C 1.296654 4.929669 6.483986 8.868018 2.546136 16 C 5.507926 4.198652 4.377105 12.877823 2.574837 17 C 5.473216 3.653238 4.519160 12.161088 2.547702 18 C 1.378992 6.022139 7.793590 6.865182 4.407848 19 C 6.840788 5.094324 4.849027 14.176867 3.864533 20 C 6.812754 4.642360 4.977069 13.517866 3.841982 21 C 6.040660 2.199887 1.322737 12.280444 3.533180 22 C 2.313651 6.499061 7.976486 7.768109 4.789627 23 C 7.379221 5.254932 5.111242 14.443807 4.328870 24 C 2.457147 6.729903 8.657615 5.389704 5.510392 25 C 6.436803 1.322013 1.355127 11.784908 4.084810 26 C 3.735492 7.964061 9.807246 4.831774 6.813821 27 C 2.838212 6.450274 8.552865 4.833434 5.537747 28 C 4.872699 8.807773 10.731127 3.509085 7.905295 29 C 4.220967 7.461104 9.593757 3.510731 6.830950 30 C 5.068041 8.584720 10.634915 2.595290 7.914002 31 C 6.469444 9.714093 11.780004 1.159790 9.234996 32 H 3.327488 4.962621 5.977136 10.938247 2.141368 33 H 2.951471 2.718520 4.199875 9.345382 2.163475 34 H 3.976298 3.304518 3.917400 10.975170 2.197464 35 H 2.803773 5.331225 7.108114 9.337693 2.827458 36 H 4.066480 5.510923 6.830786 11.083765 2.770465 37 H 3.275016 6.411613 7.883269 10.192354 3.500292 38 H 3.764306 1.996867 4.087493 9.635957 1.934686 39 H 5.242354 3.554709 4.842264 11.456432 2.710671 40 H 7.576865 5.913965 5.370755 15.019881 4.726424 41 H 7.552463 5.229934 5.584508 13.925205 4.710794 42 H 6.364378 3.227649 2.151829 12.875841 3.923159 43 H 3.355992 7.346598 8.722847 7.733456 5.805893 44 H 7.160223 2.101066 2.149709 11.985107 4.924150 45 H 4.091065 8.422501 10.118415 5.633873 7.122909 46 H 2.466968 5.636394 7.805973 5.652138 4.732982 47 H 5.836149 9.788833 11.652405 3.490276 8.894209 48 H 4.853316 7.544900 9.732609 3.492902 7.142986 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528860 0.000000 14 C 1.532107 3.909782 3.078682 0.000000 15 C 1.507282 2.896296 3.869159 2.494555 0.000000 16 C 3.170516 3.086918 1.393641 3.849601 4.491619 17 C 3.561987 3.642073 1.394810 3.622533 4.909163 18 C 3.672101 4.400814 5.887068 4.292277 2.217468 19 C 4.449647 4.387739 2.448794 4.871451 5.830566 20 C 4.739862 4.801622 2.438290 4.685710 6.164756 21 C 4.828282 2.528849 3.454667 6.032442 5.409213 22 C 3.915571 4.543233 6.178600 4.770854 2.436467 23 C 5.074368 5.076032 2.792961 5.197879 6.527207 24 C 4.939033 5.509467 7.016588 5.349868 3.585024 25 C 5.612303 3.474090 4.081520 6.530614 6.170598 26 C 6.159482 6.689234 8.322414 6.587515 4.722763 27 C 5.220292 5.693053 7.001636 5.434520 4.122909 28 C 7.352160 7.800722 9.418723 7.671504 5.972013 29 C 6.581479 6.961997 8.269261 6.702066 5.507723 30 C 7.534776 7.920623 9.396822 7.722618 6.301284 31 C 8.915412 9.243570 10.698141 9.036409 7.718568 32 H 1.093615 2.824086 2.631994 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179835 2.621738 34 H 2.744585 1.089074 2.865166 4.224256 3.062778 35 H 2.166127 4.185467 3.545714 1.090457 2.752220 36 H 2.171154 4.246278 2.708462 1.092591 3.446978 37 H 2.164008 4.705902 4.020413 1.092515 2.726573 38 H 3.223503 2.422061 2.716986 3.776151 3.753197 39 H 3.745532 3.883471 2.129417 3.619031 4.932958 40 H 5.164525 5.067024 3.424223 5.655732 6.474240 41 H 5.619636 5.710783 3.422445 5.384833 7.020059 42 H 4.984799 2.864844 3.749576 6.270979 5.561876 43 H 4.950746 5.414073 7.177975 5.814495 3.496235 44 H 6.468159 4.457168 4.879809 7.254313 7.021541 45 H 6.339678 6.909284 8.604572 6.862909 4.847300 46 H 4.573972 5.045135 6.138844 4.715831 3.720026 47 H 8.288870 8.727453 10.410881 8.628957 6.866786 48 H 7.047604 7.361087 8.504303 7.054834 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793877 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501189 4.154223 6.828265 4.223163 4.787231 22 C 6.651569 7.277225 1.367455 8.006411 8.546604 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766029 1.475713 9.249697 9.138944 25 C 4.674011 4.182144 7.305867 5.286756 4.844221 26 C 9.119990 9.130664 2.510379 10.485500 10.497984 27 C 8.066267 7.523134 2.483067 9.373288 8.901622 28 C 10.307846 10.118173 3.780685 11.666203 11.498528 29 C 9.384168 8.687930 3.762728 10.673070 10.054909 30 C 10.427962 9.922271 4.269927 11.753236 11.299920 31 C 11.775229 11.141325 5.705403 13.085542 12.508585 32 H 2.753707 3.842843 4.310542 3.980995 4.812560 33 H 4.137418 4.473400 3.607812 5.461305 5.725706 34 H 2.924687 4.164684 4.682032 4.205567 5.163176 35 H 4.574994 3.832641 4.105482 5.597500 4.991552 36 H 3.392034 2.997361 5.355277 4.177812 3.849483 37 H 4.569221 4.624477 4.322829 5.536303 5.579585 38 H 3.998261 2.880391 4.907314 5.047637 4.194136 39 H 3.349862 1.083013 6.583170 3.865743 2.146274 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400914 4.638305 7.077398 4.050078 5.152063 43 H 7.568295 8.314305 2.211832 8.912768 9.570701 44 H 5.558707 4.721635 8.034110 6.054347 5.274929 45 H 9.259390 9.532734 2.740655 10.625307 10.872733 46 H 7.287504 6.551003 2.670796 8.552468 7.921236 47 H 11.248259 11.153820 4.655688 12.614226 12.531880 48 H 9.708706 8.758027 4.630040 10.943838 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794308 8.840246 0.000000 24 C 7.829229 2.538728 9.780059 0.000000 25 C 2.089991 7.711111 5.337760 8.006589 0.000000 26 C 8.953559 3.033744 11.087589 1.400235 9.207901 27 C 7.896449 3.763315 9.716026 1.400044 7.711840 28 C 9.981701 4.413861 12.185012 2.421472 10.024046 29 C 9.042022 4.946631 10.945726 2.421408 8.664162 30 C 10.022787 5.209765 12.122482 2.794416 9.778650 31 C 11.253566 6.621350 13.393869 4.229915 10.857502 32 H 4.831879 4.222486 4.841595 5.693524 5.970053 33 H 3.241118 3.836221 6.112128 4.600656 3.883503 34 H 2.645703 4.503999 5.151890 5.938381 4.135604 35 H 6.340309 4.877270 5.743008 4.911802 6.511196 36 H 6.021321 5.792498 4.343442 6.409704 6.494507 37 H 6.910467 4.659517 5.958475 5.393194 7.551617 38 H 3.708025 5.652624 5.092810 5.579107 3.189906 39 H 4.607756 7.257097 3.370056 7.384762 4.200490 40 H 4.708914 8.511651 2.161045 9.969461 6.012565 41 H 5.595813 9.416792 2.143682 9.809147 5.324055 42 H 1.080353 6.922710 4.875051 8.198013 3.149385 43 H 7.616028 1.079835 9.810051 2.943347 8.514851 44 H 3.134033 8.550258 5.900663 8.599068 1.080329 45 H 9.170583 2.746970 11.342240 2.161771 9.649703 46 H 7.207709 4.023318 8.800274 2.145806 6.904771 47 H 10.881935 5.078146 13.181352 3.404476 10.986244 48 H 9.309456 5.884898 11.086381 3.404585 8.693318 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074218 7.523543 8.389466 33 H 5.741834 4.806989 6.813680 6.043999 6.944231 34 H 7.004591 6.341867 8.210320 7.650868 8.496019 35 H 6.206985 4.750950 7.156707 5.931186 7.039603 36 H 7.668291 6.413810 8.735324 7.651679 8.729709 37 H 6.494819 5.649388 7.607938 6.896000 7.784598 38 H 6.938049 5.164331 7.776960 6.238479 7.474513 39 H 8.777688 6.964128 9.657515 8.036335 9.329512 40 H 11.147360 10.200548 12.376776 11.527544 12.552393 41 H 11.190845 9.444743 12.118789 10.519544 11.815034 42 H 9.254191 8.431630 10.364923 9.635204 10.538985 43 H 2.931806 4.299626 4.260702 5.300775 5.285367 44 H 9.803781 8.154029 10.512483 8.986968 10.140283 45 H 1.084404 3.401710 2.132164 3.872102 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257853 3.317155 0.000000 34 H 9.859908 2.596399 1.778836 0.000000 35 H 8.288831 3.058563 4.272293 4.725595 0.000000 36 H 10.016849 2.494692 4.740901 4.534357 1.776170 37 H 9.103450 2.476314 4.895681 4.856780 1.774556 38 H 8.640448 4.034845 2.565182 3.477634 3.474078 39 H 10.479692 4.295663 4.508391 4.620577 3.509660 40 H 13.911365 4.513898 6.141294 4.680252 6.475788 41 H 12.960240 5.787036 6.573649 6.163900 5.544897 42 H 11.818250 4.753987 3.635540 2.542192 6.738452 43 H 6.625759 5.158460 4.667473 5.278382 5.935427 44 H 11.123675 6.907358 4.773288 5.187207 7.119064 45 H 4.584178 6.831615 6.000110 7.059232 6.641269 46 H 4.599205 5.581955 4.260976 5.806733 3.945559 47 H 2.674588 8.949794 7.729721 9.069272 8.158029 48 H 2.675619 8.054465 6.493978 8.154194 6.175048 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811592 0.000000 39 H 3.131714 4.675438 2.403588 0.000000 40 H 4.990418 6.194793 6.024039 4.948079 0.000000 41 H 4.508949 6.276570 4.742862 2.495743 4.297129 42 H 6.247734 7.042057 4.524320 5.262469 4.303748 43 H 6.831699 5.626759 6.640888 8.315182 9.350488 44 H 7.181759 8.308143 3.714360 4.576934 6.810716 45 H 7.950974 6.659798 7.492097 9.290218 11.199498 46 H 5.617943 5.090152 4.205251 5.936278 9.431944 47 H 9.705033 8.495810 8.823681 10.718794 13.287655 48 H 7.919654 7.341684 6.292755 8.001157 11.855538 41 42 43 44 45 41 H 0.000000 42 H 6.050936 0.000000 43 H 10.459963 7.592918 0.000000 44 H 5.556158 4.165025 9.356924 0.000000 45 H 11.634946 9.349078 2.297764 10.327156 0.000000 46 H 8.420658 7.811891 4.764488 7.317403 4.293870 47 H 13.172283 11.218680 4.718799 11.484637 2.456188 48 H 10.454777 9.996440 6.316753 8.892871 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625143280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203702945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3352 2937. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000344 -0.000002583 -0.000001581 2 9 0.000000390 -0.000001801 -0.000000369 3 9 -0.000000042 0.000001470 0.000000123 4 8 -0.000000171 0.000001235 0.000000388 5 7 0.000000123 -0.000000760 0.000002314 6 7 -0.000000056 -0.000000283 -0.000001285 7 7 0.000000216 0.000000580 0.000003149 8 7 -0.000000138 -0.000000863 0.000004319 9 7 -0.000000190 0.000001612 -0.000000100 10 6 0.000000017 0.000000310 -0.000000011 11 6 0.000000007 -0.000000455 -0.000001298 12 6 0.000000100 -0.000001066 0.000001165 13 6 -0.000000125 0.000000316 0.000000312 14 6 -0.000000188 0.000000914 -0.000002444 15 6 0.000000131 -0.000001094 -0.000001586 16 6 0.000000009 -0.000000435 -0.000000501 17 6 -0.000000350 0.000001759 0.000000200 18 6 0.000000267 -0.000001177 -0.000001205 19 6 0.000000199 -0.000000217 -0.000000096 20 6 -0.000000126 0.000002221 0.000000298 21 6 0.000000016 -0.000001051 0.000003278 22 6 0.000000272 -0.000002481 -0.000001577 23 6 -0.000000462 0.000001075 0.000000120 24 6 0.000000115 -0.000000536 -0.000000982 25 6 0.000000156 0.000000273 0.000004274 26 6 0.000000124 -0.000001363 -0.000001273 27 6 -0.000000066 0.000000829 -0.000000631 28 6 0.000000152 -0.000000820 -0.000000841 29 6 -0.000000492 0.000001311 -0.000000351 30 6 -0.000000142 0.000000536 -0.000000578 31 6 -0.000000024 0.000001235 -0.000000286 32 1 0.000000129 -0.000001037 -0.000001776 33 1 0.000000109 -0.000001130 0.000001225 34 1 0.000000267 -0.000002001 0.000000806 35 1 -0.000000239 0.000001667 -0.000002103 36 1 -0.000000177 0.000001372 -0.000002397 37 1 -0.000000127 0.000000559 -0.000003434 38 1 -0.000000115 0.000001439 0.000001398 39 1 -0.000000340 0.000002612 0.000000521 40 1 0.000000117 -0.000001008 -0.000000344 41 1 -0.000000465 0.000003206 0.000000475 42 1 0.000000339 -0.000002291 0.000002697 43 1 0.000000466 -0.000003320 -0.000001690 44 1 -0.000000133 0.000001204 0.000004965 45 1 0.000000321 -0.000002319 -0.000001906 46 1 -0.000000128 0.000001338 -0.000000210 47 1 0.000000216 -0.000001349 -0.000001361 48 1 -0.000000303 0.000002368 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001371 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 0.000000084 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 29 55 57 65 95 101 102 108 DE= 1.64D-11 DEPred=-6.08D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00273 0.00279 0.00410 0.00426 Eigenvalues --- 0.00572 0.00992 0.01131 0.01511 0.01660 Eigenvalues --- 0.01751 0.01868 0.01910 0.02078 0.02095 Eigenvalues --- 0.02100 0.02147 0.02163 0.02179 0.02194 Eigenvalues --- 0.02208 0.02215 0.02217 0.02239 0.02258 Eigenvalues --- 0.02276 0.02283 0.02330 0.02428 0.02468 Eigenvalues --- 0.02524 0.02789 0.02967 0.03880 0.04263 Eigenvalues --- 0.04805 0.05171 0.05403 0.05590 0.05606 Eigenvalues --- 0.05693 0.05729 0.06333 0.06502 0.07063 Eigenvalues --- 0.07698 0.08343 0.08465 0.09314 0.12265 Eigenvalues --- 0.12752 0.14672 0.14939 0.15399 0.15750 Eigenvalues --- 0.15971 0.15992 0.15995 0.16003 0.16013 Eigenvalues --- 0.16034 0.16086 0.16129 0.16396 0.16736 Eigenvalues --- 0.17512 0.19246 0.20079 0.21324 0.21906 Eigenvalues --- 0.22129 0.22666 0.22792 0.23191 0.23870 Eigenvalues --- 0.24131 0.24259 0.24509 0.24890 0.24971 Eigenvalues --- 0.25204 0.25396 0.25676 0.26419 0.27309 Eigenvalues --- 0.28167 0.29391 0.29894 0.31599 0.32332 Eigenvalues --- 0.32594 0.33359 0.33612 0.34475 0.34512 Eigenvalues --- 0.34633 0.34668 0.34793 0.35002 0.35178 Eigenvalues --- 0.35375 0.35497 0.35546 0.35564 0.35663 Eigenvalues --- 0.35716 0.35813 0.36025 0.36055 0.36421 Eigenvalues --- 0.36832 0.40126 0.41920 0.42279 0.42688 Eigenvalues --- 0.43188 0.43825 0.44573 0.45769 0.46029 Eigenvalues --- 0.46595 0.46965 0.47125 0.47614 0.47868 Eigenvalues --- 0.48100 0.49050 0.49813 0.50388 0.51263 Eigenvalues --- 0.52719 0.53753 0.54816 0.55746 0.61241 Eigenvalues --- 0.63479 0.66731 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.12795165D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02224947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92968 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 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1.20677 D48 -3.06490 -0.00000 0.00000 -0.00001 -0.00001 -3.06491 D49 0.07177 -0.00000 0.00000 -0.00001 -0.00001 0.07176 D50 1.15601 -0.00000 0.00000 -0.00001 -0.00001 1.15600 D51 -1.99051 -0.00000 0.00000 -0.00001 -0.00001 -1.99052 D52 -0.96256 0.00000 0.00000 -0.00001 -0.00001 -0.96256 D53 2.17412 0.00000 0.00000 -0.00001 -0.00001 2.17411 D54 1.11830 0.00000 0.00000 0.00001 0.00001 1.11830 D55 -0.98360 0.00000 0.00000 0.00001 0.00001 -0.98359 D56 -3.07230 0.00000 0.00000 0.00001 0.00001 -3.07229 D57 -1.07047 -0.00000 0.00000 0.00001 0.00001 -1.07046 D58 3.11082 -0.00000 0.00000 0.00001 0.00001 3.11084 D59 1.02212 -0.00000 0.00000 0.00001 0.00001 1.02213 D60 -3.12345 -0.00000 0.00000 0.00001 0.00001 -3.12344 D61 1.05784 -0.00000 0.00000 0.00001 0.00001 1.05785 D62 -1.03086 -0.00000 0.00000 0.00001 0.00001 -1.03085 D63 1.93026 -0.00000 0.00000 -0.00007 -0.00007 1.93019 D64 -1.21956 -0.00000 0.00000 -0.00006 -0.00006 -1.21962 D65 -2.17295 -0.00000 0.00000 -0.00007 -0.00007 -2.17302 D66 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-0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.511943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710229 2.595279 2 9 0 -3.549844 -0.978290 1.772307 3 9 0 -6.993159 -0.952042 -1.392091 4 8 0 -0.814872 0.230151 -1.271307 5 7 0 -2.110156 2.017352 0.699276 6 7 0 1.553264 -1.056706 0.251092 7 7 0 -1.842856 2.724468 -0.423127 8 7 0 -3.650021 3.570755 0.627759 9 7 0 8.624579 1.003899 -1.667069 10 6 0 -1.512284 -0.225073 -0.138743 11 6 0 -0.879962 -1.585492 0.283942 12 6 0 -1.358464 0.815119 0.998595 13 6 0 -2.998286 -0.432513 -0.467529 14 6 0 -0.816980 -2.562755 -0.894337 15 6 0 0.486870 -1.414861 0.895949 16 6 0 -3.943198 -0.794345 0.490831 17 6 0 -3.470578 -0.256754 -1.768122 18 6 0 2.655296 -0.987959 1.077177 19 6 0 -5.286943 -0.974793 0.214067 20 6 0 -4.810311 -0.427849 -2.099033 21 6 0 -3.193867 2.528121 1.301901 22 6 0 2.412477 -1.306057 2.384765 23 6 0 -5.696798 -0.783885 -1.096182 24 6 0 3.949650 -0.574728 0.501313 25 6 0 -2.793112 3.643553 -0.419512 26 6 0 5.148132 -0.723158 1.210021 27 6 0 3.984005 -0.018762 -0.783150 28 6 0 6.352252 -0.316875 0.657962 29 6 0 5.183047 0.388988 -1.346171 30 6 0 6.372947 0.242707 -0.624823 31 6 0 7.618230 0.663510 -1.201761 32 1 0 -1.533985 -2.002941 1.054645 33 1 0 -0.303065 1.077097 1.095265 34 1 0 -1.721778 0.427233 1.949190 35 1 0 -0.154795 -2.176393 -1.669792 36 1 0 -1.811673 -2.712775 -1.320754 37 1 0 -0.436226 -3.529526 -0.556744 38 1 0 -1.005263 1.178611 -1.369847 39 1 0 -2.756029 0.015035 -2.535240 40 1 0 -5.984590 -1.252157 0.993797 41 1 0 -5.164865 -0.289017 -3.112993 42 1 0 -3.601955 2.117647 2.214117 43 1 0 3.096830 -1.312673 3.220026 44 1 0 -2.862627 4.390575 -1.196839 45 1 0 5.149739 -1.170960 2.197645 46 1 0 3.056715 0.090731 -1.332894 47 1 0 7.276231 -0.436418 1.212077 48 1 0 5.202017 0.821249 -2.340170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446273 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603157 4.266613 6.291534 0.000000 5 N 5.071017 3.492559 6.085625 2.958893 0.000000 6 N 2.560268 5.325594 8.703582 3.095443 4.803264 7 N 5.961631 4.630784 6.401659 2.828034 1.353237 8 N 7.154674 4.691890 5.975956 4.775370 2.188461 9 N 9.349831 12.805270 15.742142 9.479374 11.039076 10 C 3.851510 2.893285 5.669158 1.405814 2.467427 11 C 2.835543 3.116439 6.370362 2.391567 3.829669 12 C 3.661368 2.935488 6.370873 2.406270 1.449137 13 C 5.012185 2.370433 4.133247 2.419190 2.855180 14 C 3.922288 4.134013 6.402136 2.818233 5.018894 15 C 1.745967 4.153752 7.835826 3.016222 4.308517 16 C 5.231396 1.353050 3.587830 3.733785 3.362906 17 C 6.247525 3.614075 3.610180 2.745301 3.620824 18 C 2.535068 6.243962 9.959481 4.363626 5.646613 19 C 6.538401 2.333588 2.343381 4.863912 4.390938 20 C 7.394971 4.108410 2.353587 4.132992 4.593515 21 C 5.937390 3.555688 5.814099 4.190667 1.341071 22 C 1.716224 6.002650 10.141793 5.112981 5.860045 23 C 7.493172 3.588235 1.340295 4.989203 4.892301 24 C 3.982659 7.617132 11.111814 5.146909 6.593885 25 C 7.096574 5.170895 6.301254 4.036125 2.088695 26 C 4.708262 8.719865 12.419111 6.528645 7.775217 27 C 4.968184 8.013110 11.033582 4.830059 6.594099 28 C 6.082092 9.986528 13.516884 7.442378 8.778535 29 C 6.286813 9.373246 12.249917 6.000488 7.747660 30 C 6.761081 10.280995 13.441314 7.216845 8.767305 31 C 8.192485 11.673323 14.701663 8.444515 10.004415 32 H 2.777012 2.372474 6.074001 3.303616 4.076889 33 H 3.338382 3.901868 7.420357 2.565137 2.075202 34 H 3.336883 2.312706 6.391714 3.351554 2.059514 35 H 4.386466 4.980949 6.952652 2.527043 5.198406 36 H 4.789877 3.949266 5.472939 3.107551 5.152060 37 H 3.830266 4.650581 7.094689 3.845666 5.928532 38 H 5.213082 4.582602 6.355712 0.972386 2.491093 39 H 6.453386 4.491302 4.493917 2.326348 3.858565 40 H 6.945159 2.570811 2.607632 5.835574 5.078157 41 H 8.347628 5.191295 2.596876 4.752240 5.402220 42 H 5.814285 3.127737 5.824774 4.845478 2.128442 43 H 2.453393 6.810725 11.099980 6.152543 6.675024 44 H 8.044123 6.173557 6.755958 4.637669 3.129481 45 H 4.442692 8.712105 12.664284 7.040832 8.069481 46 H 4.894766 7.377784 10.104001 3.874585 5.876915 47 H 6.784173 10.854096 14.514236 8.489844 9.715360 48 H 7.107571 9.835949 12.359844 6.139611 8.008544 6 7 8 9 10 6 N 0.000000 7 N 5.126936 0.000000 8 N 6.973482 2.255307 0.000000 9 N 7.611106 10.680587 12.748364 0.000000 10 C 3.200183 2.981601 4.423319 10.324831 0.000000 11 C 2.490237 4.472456 5.863303 10.042295 1.558600 12 C 3.541278 2.429309 3.603093 10.334532 1.548934 13 C 4.650015 3.362071 4.201258 11.772560 1.536012 14 C 3.032861 5.406403 6.925522 10.122310 2.553259 15 C 1.296654 4.929669 6.483993 8.868019 2.546135 16 C 5.507940 4.198667 4.377077 12.877858 2.574835 17 C 5.473220 3.653242 4.519101 12.161097 2.547704 18 C 1.378992 6.022159 7.793644 6.865181 4.407855 19 C 6.840797 5.094339 4.848986 14.176894 3.864531 20 C 6.812755 4.642365 4.976997 13.517868 3.841983 21 C 6.040731 2.199888 1.322736 12.280623 3.533165 22 C 2.313652 6.499019 7.976481 7.768105 4.789611 23 C 7.379226 5.254942 5.111180 14.443819 4.328870 24 C 2.457149 6.729963 8.657714 5.389703 5.510413 25 C 6.436857 1.322013 1.355127 11.785068 4.084804 26 C 3.735489 7.964120 9.807356 4.831775 6.813839 27 C 2.838219 6.450367 8.552991 4.833433 5.537781 28 C 4.872698 8.807856 10.731266 3.509085 7.905321 29 C 4.220972 7.461219 9.593911 3.510731 6.830989 30 C 5.068042 8.584826 10.635072 2.595291 7.914036 31 C 6.469447 9.714214 11.780182 1.159791 9.235035 32 H 3.327486 4.962622 5.977117 10.938247 2.141369 33 H 2.951559 2.718511 4.199882 9.345516 2.163477 34 H 3.976369 3.304517 3.917401 10.975289 2.197465 35 H 2.803740 5.331244 7.108098 9.337648 2.827462 36 H 4.066456 5.510928 6.830738 11.083725 2.770460 37 H 3.274982 6.411623 7.883243 10.192298 3.500291 38 H 3.764325 1.996876 4.087484 9.636011 1.934687 39 H 5.242354 3.554706 4.842203 11.456431 2.710673 40 H 7.576876 5.913982 5.370724 15.019914 4.726422 41 H 7.552461 5.229935 5.584426 13.925196 4.710796 42 H 6.364453 3.227649 2.151829 12.876030 3.923137 43 H 3.355993 7.346535 8.722828 7.733447 5.805871 44 H 7.160270 2.101065 2.149710 11.985265 4.924144 45 H 4.091058 8.422541 10.118507 5.633874 7.122918 46 H 2.466980 5.636491 7.806089 5.652137 4.733020 47 H 5.836147 9.788914 11.652547 3.490276 8.894234 48 H 4.853324 7.545034 9.732778 3.492900 7.143033 11 12 13 14 15 11 C 0.000000 12 C 2.550025 0.000000 13 C 2.526136 2.528857 0.000000 14 C 1.532107 3.909786 3.078668 0.000000 15 C 1.507282 2.896309 3.869160 2.494556 0.000000 16 C 3.170509 3.086916 1.393641 3.849572 4.491622 17 C 3.561994 3.642068 1.394810 3.622531 4.909163 18 C 3.672100 4.400857 5.887073 4.292266 2.217467 19 C 4.449642 4.387734 2.448793 4.871422 5.830569 20 C 4.739867 4.801615 2.438290 4.685703 6.164757 21 C 4.828272 2.528848 3.454633 6.032419 5.409227 22 C 3.915572 4.543221 6.178594 4.770869 2.436467 23 C 5.074369 5.076026 2.792961 5.197860 6.527210 24 C 4.939033 5.509541 7.016601 5.349845 3.585025 25 C 5.612299 3.474087 4.081510 6.530607 6.170598 26 C 6.159478 6.689305 8.322427 6.587488 4.722760 27 C 5.220297 5.693149 7.001656 5.434493 4.122914 28 C 7.352157 7.800807 9.418741 7.671473 5.972012 29 C 6.581483 6.962103 8.269286 6.702034 5.507727 30 C 7.534777 7.920724 9.396844 7.722584 6.301285 31 C 8.915413 9.243678 10.698167 9.036374 7.718569 32 H 1.093615 2.824077 2.632002 2.150818 2.110659 33 H 2.842611 1.091717 3.462003 4.179850 2.621752 34 H 2.744589 1.089074 2.865164 4.224255 3.062802 35 H 2.166128 4.185481 3.545701 1.090457 2.752216 36 H 2.171152 4.246271 2.708439 1.092590 3.446978 37 H 2.164006 4.705905 4.020399 1.092515 2.726579 38 H 3.223504 2.422064 2.716991 3.776160 3.753184 39 H 3.745544 3.883466 2.129417 3.619044 4.932956 40 H 5.164517 5.067020 3.424223 5.655698 6.474245 41 H 5.619644 5.710775 3.422446 5.384833 7.020061 42 H 4.984782 2.864842 3.749527 6.270944 5.561894 43 H 4.950747 5.414047 7.177965 5.814516 3.496236 44 H 6.468156 4.457165 4.879803 7.254308 7.021537 45 H 6.339668 6.909337 8.604578 6.862884 4.847292 46 H 4.573982 5.045234 6.138866 4.715806 3.720034 47 H 8.288866 8.727536 10.410898 8.628925 6.866784 48 H 7.047612 7.361203 8.504333 7.054803 6.140462 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627324 6.793874 0.000000 19 C 1.383766 2.782775 7.989011 0.000000 20 C 2.755648 1.390561 8.132485 2.424203 0.000000 21 C 3.501159 4.154172 6.828326 4.223122 4.787171 22 C 6.651575 7.277214 1.367455 8.006418 8.546599 23 C 2.365129 2.384414 8.632648 1.386067 1.385038 24 C 7.895910 7.766030 1.475713 9.249714 9.138943 25 C 4.674010 4.182118 7.305897 5.286752 4.844192 26 C 9.120011 9.130665 2.510378 10.485515 10.497982 27 C 8.066294 7.523138 2.483068 9.373308 8.901622 28 C 10.307872 10.118177 3.780685 11.666223 11.498528 29 C 9.384200 8.687937 3.762728 10.673093 10.054910 30 C 10.427992 9.922277 4.269926 11.753258 11.299920 31 C 11.775263 11.141333 5.705402 13.085568 12.508588 32 H 2.753706 3.842861 4.310543 3.980998 4.812578 33 H 4.137415 4.473397 3.607865 5.461300 5.725702 34 H 2.924683 4.164679 4.682089 4.205559 5.163168 35 H 4.574970 3.832636 4.105463 5.597473 4.991541 36 H 3.391992 2.997356 5.355267 4.177769 3.849472 37 H 4.569189 4.624475 4.322819 5.536268 5.579577 38 H 3.998267 2.880395 4.907305 5.047644 4.194140 39 H 3.349861 1.083013 6.583160 3.865743 2.146274 40 H 2.151708 3.865137 8.644327 1.082415 3.409401 41 H 3.838668 2.163406 8.899492 3.399194 1.083097 42 H 3.400862 4.638240 7.077472 4.050009 5.151984 43 H 7.568300 8.314291 2.211831 8.912777 9.570694 44 H 5.558710 4.721613 8.034130 6.054349 5.274906 45 H 9.259404 9.532730 2.740654 10.625318 10.872729 46 H 7.287531 6.551009 2.670796 8.552488 7.921236 47 H 11.248285 11.153823 4.655689 12.614246 12.531880 48 H 9.708742 8.758038 4.630041 10.943865 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 4.794252 8.840249 0.000000 24 C 7.829332 2.538727 9.780066 0.000000 25 C 2.089990 7.711081 5.337742 8.006663 0.000000 26 C 8.953670 3.033744 11.087596 1.400236 9.207981 27 C 7.896575 3.763311 9.716035 1.400044 7.711945 28 C 9.981836 4.413859 12.185021 2.421472 10.024153 29 C 9.042171 4.946627 10.945737 2.421408 8.664295 30 C 10.022940 5.209761 12.122493 2.794415 9.778781 31 C 11.253734 6.621346 13.393882 4.229914 10.857652 32 H 4.831860 4.222491 4.841608 5.693525 5.970045 33 H 3.241127 3.836196 6.112123 4.600749 3.883501 34 H 2.645705 4.504008 5.151881 5.938465 4.135604 35 H 6.340298 4.877274 5.742987 4.911771 6.511197 36 H 6.021277 5.792510 4.343414 6.409681 6.494488 37 H 6.910444 4.659549 5.958453 5.393164 7.551610 38 H 3.708019 5.652577 5.092817 5.579121 3.189903 39 H 4.607706 7.257079 3.370057 7.384755 4.200455 40 H 4.708882 8.511665 2.161045 9.969482 6.012567 41 H 5.595748 9.416784 2.143682 9.809139 5.324018 42 H 1.080353 6.922735 4.874971 8.198128 3.149384 43 H 7.616021 1.079835 9.810054 2.943343 8.514801 44 H 3.134032 8.550218 5.900652 8.599132 1.080329 45 H 9.170677 2.746974 11.342243 2.161770 9.649763 46 H 7.207828 4.023313 8.800283 2.145806 6.904874 47 H 10.882073 5.078147 13.181361 3.404477 10.986352 48 H 9.309617 5.884894 11.086394 3.404585 8.693470 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788239 0.000000 29 C 2.787868 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399678 1.399145 0.000000 31 C 3.720339 3.721333 2.454063 2.454859 1.435500 32 H 6.805343 6.145134 8.074214 7.523548 8.389466 33 H 5.741920 4.807111 6.813783 6.044132 6.944354 34 H 7.004673 6.341967 8.210416 7.650978 8.496127 35 H 6.206952 4.750912 7.156669 5.931144 7.039562 36 H 7.668266 6.413783 8.735293 7.651647 8.729674 37 H 6.494784 5.649350 7.607895 6.895953 7.784550 38 H 6.938063 5.164369 7.776987 6.238529 7.474555 39 H 8.777681 6.964124 9.657510 8.036333 9.329509 40 H 11.147381 10.200573 12.376802 11.527573 12.552422 41 H 11.190837 9.444735 12.118782 10.519535 11.815026 42 H 9.254318 8.431763 10.365074 9.635360 10.539148 43 H 2.931806 4.299617 4.260699 5.300765 5.285358 44 H 9.803852 8.154125 10.512582 8.987094 10.140407 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391587 1.083547 3.871721 2.147189 3.394387 47 H 2.147331 3.872225 1.084007 3.406956 2.156695 48 H 3.871944 2.147902 3.406929 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257984 3.317145 0.000000 34 H 9.860023 2.596387 1.778836 0.000000 35 H 8.288788 3.058564 4.272320 4.725604 0.000000 36 H 10.016813 2.494694 4.740905 4.534343 1.776170 37 H 9.103398 2.476311 4.895696 4.856778 1.774556 38 H 8.640498 4.034846 2.565183 3.477637 3.474092 39 H 10.479692 4.295683 4.508389 4.620572 3.509669 40 H 13.911397 4.513897 6.141290 4.680245 6.475758 41 H 12.960232 5.787057 6.573644 6.163891 5.544891 42 H 11.818429 4.753958 3.635553 2.542194 6.738430 43 H 6.625749 5.158469 4.667430 5.278379 5.935436 44 H 11.123821 6.907353 4.773283 5.187206 7.119066 45 H 4.584178 6.831604 6.000173 7.059298 6.641238 46 H 4.599206 5.581965 4.261102 5.806832 3.945522 47 H 2.674587 8.949788 7.729819 9.069366 8.157992 48 H 2.675619 8.054474 6.494121 8.154311 6.175006 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811600 0.000000 39 H 3.131730 4.675452 2.403587 0.000000 40 H 4.990370 6.194751 6.024047 4.948079 0.000000 41 H 4.508948 6.276570 4.742866 2.495743 4.297128 42 H 6.247672 7.042022 4.524311 5.262410 4.303686 43 H 6.831719 5.626803 6.640828 8.315158 9.350506 44 H 7.181744 8.308137 3.714357 4.576901 6.810724 45 H 7.950949 6.659766 7.492098 9.290207 11.199515 46 H 5.617918 5.090118 4.205295 5.936275 9.431969 47 H 9.705001 8.495766 8.823706 10.718789 13.287681 48 H 7.919621 7.341637 6.292819 8.001159 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050853 0.000000 43 H 10.459952 7.592935 0.000000 44 H 5.556125 4.165025 9.356862 0.000000 45 H 11.634936 9.349190 2.297777 10.327207 0.000000 46 H 8.420649 7.812013 4.764476 7.317498 4.293870 47 H 13.172275 11.218835 4.718801 11.484737 2.456190 48 H 10.454769 9.996605 6.316741 8.893019 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833329 0.0628121 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621773158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200331871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 0.000000 -0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2312 1772. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000499 -0.000003208 -0.000002091 2 9 -0.000000037 -0.000001827 -0.000000320 3 9 -0.000000850 0.000001369 -0.000000132 4 8 -0.000000413 0.000001511 0.000000336 5 7 -0.000000074 -0.000000300 0.000002650 6 7 0.000000037 -0.000000241 -0.000001148 7 7 -0.000000160 0.000000538 0.000003289 8 7 0.000000657 0.000000201 0.000004497 9 7 -0.000000282 0.000001581 0.000000116 10 6 -0.000000092 -0.000000348 0.000000322 11 6 0.000000001 0.000000220 -0.000001486 12 6 0.000000382 -0.000001386 0.000000995 13 6 -0.000000104 0.000000557 -0.000000019 14 6 -0.000000104 0.000000907 -0.000002164 15 6 0.000000075 -0.000000519 -0.000001258 16 6 0.000000488 -0.000000513 -0.000000214 17 6 0.000000054 0.000001955 0.000000575 18 6 0.000000398 -0.000001400 -0.000001194 19 6 -0.000000663 -0.000000223 -0.000000517 20 6 -0.000000556 0.000002095 0.000000188 21 6 0.000000326 -0.000002228 0.000002789 22 6 0.000000209 -0.000002133 -0.000001652 23 6 0.000000861 0.000001204 0.000000662 24 6 -0.000000067 -0.000000595 -0.000001207 25 6 -0.000000390 0.000000028 0.000003628 26 6 0.000000059 -0.000001246 -0.000001598 27 6 -0.000000178 0.000000596 0.000000063 28 6 0.000000039 -0.000000510 -0.000001702 29 6 0.000000348 0.000001384 -0.000000181 30 6 0.000000026 0.000000468 -0.000000115 31 6 -0.000000343 0.000001133 -0.000000631 32 1 0.000000206 -0.000001129 -0.000001717 33 1 0.000000191 -0.000001097 0.000001231 34 1 0.000000311 -0.000001962 0.000000702 35 1 -0.000000248 0.000001685 -0.000002161 36 1 -0.000000252 0.000001255 -0.000002499 37 1 -0.000000015 0.000000470 -0.000003534 38 1 -0.000000088 0.000001206 0.000001611 39 1 -0.000000387 0.000002548 0.000000411 40 1 0.000000262 -0.000000982 -0.000000334 41 1 -0.000000378 0.000003185 0.000000552 42 1 0.000000273 -0.000002206 0.000002857 43 1 0.000000386 -0.000003328 -0.000001620 44 1 -0.000000172 0.000001296 0.000005073 45 1 0.000000286 -0.000002300 -0.000001631 46 1 -0.000000261 0.000001301 -0.000000356 47 1 0.000000078 -0.000001291 -0.000001348 48 1 -0.000000341 0.000002276 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005073 RMS 0.000001391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000156 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 29 57 65 95 101 102 109 DE= 3.50D-11 DEPred=-4.51D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00203 0.00276 0.00399 0.00456 Eigenvalues --- 0.00561 0.00989 0.01150 0.01505 0.01669 Eigenvalues --- 0.01739 0.01865 0.01911 0.02063 0.02091 Eigenvalues --- 0.02099 0.02149 0.02168 0.02184 0.02193 Eigenvalues --- 0.02211 0.02216 0.02224 0.02239 0.02257 Eigenvalues --- 0.02276 0.02283 0.02328 0.02409 0.02468 Eigenvalues --- 0.02524 0.02795 0.02911 0.03882 0.04356 Eigenvalues --- 0.04942 0.05197 0.05403 0.05591 0.05604 Eigenvalues --- 0.05697 0.05814 0.06423 0.06603 0.07001 Eigenvalues --- 0.07751 0.08331 0.08391 0.09322 0.12232 Eigenvalues --- 0.12894 0.14292 0.15017 0.15407 0.15739 Eigenvalues --- 0.15965 0.15989 0.15994 0.16004 0.16013 Eigenvalues --- 0.16025 0.16091 0.16132 0.16370 0.16624 Eigenvalues --- 0.17516 0.19156 0.20144 0.21257 0.21880 Eigenvalues --- 0.22172 0.22653 0.22792 0.23191 0.23938 Eigenvalues --- 0.24109 0.24248 0.24514 0.24884 0.24970 Eigenvalues --- 0.25207 0.25460 0.25685 0.26374 0.27271 Eigenvalues --- 0.28083 0.29324 0.29728 0.31502 0.32307 Eigenvalues --- 0.32594 0.33315 0.33784 0.34397 0.34518 Eigenvalues --- 0.34615 0.34669 0.34754 0.34915 0.35147 Eigenvalues --- 0.35381 0.35498 0.35546 0.35552 0.35657 Eigenvalues --- 0.35715 0.35808 0.35996 0.36055 0.36359 Eigenvalues --- 0.37104 0.39970 0.41807 0.42225 0.42669 Eigenvalues --- 0.43009 0.43739 0.44434 0.45839 0.45981 Eigenvalues --- 0.46577 0.46857 0.47177 0.47634 0.47870 Eigenvalues --- 0.48113 0.49087 0.49462 0.50287 0.51233 Eigenvalues --- 0.52643 0.53744 0.54884 0.55802 0.60992 Eigenvalues --- 0.63401 0.66496 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.30900542D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81729020D-03 Quartic linear search produced a step of -0.65432. Iteration 1 RMS(Cart)= 0.00005397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92968 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20685 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12429 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 0.00000 -0.00000 2.07767 A66 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 -0.00000 0.00000 2.08891 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 0.00000 2.08926 A79 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 -0.00000 -0.00000 -0.00001 3.14111 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00001 0.00001 -2.83762 D6 -0.75215 -0.00000 -0.00000 0.00001 0.00001 -0.75214 D7 1.36227 0.00000 -0.00000 0.00001 0.00001 1.36228 D8 3.03666 0.00000 0.00001 -0.00000 0.00001 3.03666 D9 0.01063 0.00000 -0.00000 -0.00000 -0.00000 0.01063 D10 -1.03002 0.00000 0.00001 -0.00001 0.00000 -1.03002 D11 1.05494 0.00000 0.00001 -0.00001 0.00000 1.05494 D12 3.11937 0.00000 0.00001 -0.00001 0.00000 3.11938 D13 1.96925 0.00000 0.00002 -0.00001 0.00001 1.96926 D14 -2.22898 0.00000 0.00002 -0.00001 0.00001 -2.22897 D15 -0.16454 0.00000 0.00002 -0.00001 0.00001 -0.16453 D16 -0.01686 -0.00000 -0.00000 0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02800 -0.00000 -0.00001 0.00000 -0.00001 -3.02801 D19 0.11925 0.00000 -0.00001 0.00000 -0.00001 0.11924 D20 -0.00609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 0.00000 0.00000 0.00001 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00839 -0.00000 -0.00000 -0.00000 -0.00001 -0.00840 D29 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91329 0.00000 0.00001 -0.00000 0.00001 -0.91328 D31 1.25624 0.00000 0.00002 -0.00000 0.00001 1.25625 D32 -2.98097 -0.00000 0.00001 -0.00000 0.00001 -2.98096 D33 -2.98385 0.00000 0.00002 -0.00000 0.00001 -2.98383 D34 -0.81432 0.00000 0.00002 -0.00000 0.00001 -0.81431 D35 1.23166 0.00000 0.00002 -0.00000 0.00001 1.23167 D36 1.18258 -0.00000 0.00001 -0.00000 0.00001 1.18259 D37 -2.93108 -0.00000 0.00001 -0.00000 0.00001 -2.93106 D38 -0.88510 -0.00000 0.00001 -0.00000 0.00001 -0.88509 D39 1.23355 -0.00000 -0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95725 0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 -0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 -0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 -0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96961 0.00000 -0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 0.00000 0.00001 -0.00000 0.00000 -3.06491 D49 0.07176 0.00000 0.00001 -0.00000 0.00000 0.07176 D50 1.15600 0.00000 0.00001 -0.00000 0.00000 1.15600 D51 -1.99052 0.00000 0.00001 -0.00000 0.00000 -1.99051 D52 -0.96256 -0.00000 0.00001 -0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 0.00001 -0.00000 0.00000 2.17411 D54 1.11830 -0.00000 -0.00001 -0.00000 -0.00001 1.11830 D55 -0.98359 -0.00000 -0.00000 -0.00000 -0.00001 -0.98360 D56 -3.07229 -0.00000 -0.00001 -0.00000 -0.00001 -3.07230 D57 -1.07046 -0.00000 -0.00001 -0.00000 -0.00001 -1.07047 D58 3.11084 -0.00000 -0.00001 -0.00000 -0.00001 3.11083 D59 1.02213 -0.00000 -0.00001 -0.00000 -0.00001 1.02212 D60 -3.12344 0.00000 -0.00001 -0.00000 -0.00001 -3.12345 D61 1.05785 0.00000 -0.00000 -0.00000 -0.00001 1.05784 D62 -1.03085 0.00000 -0.00001 -0.00000 -0.00001 -1.03086 D63 1.93019 0.00000 0.00005 0.00002 0.00006 1.93025 D64 -1.21962 0.00000 0.00004 0.00001 0.00005 -1.21957 D65 -2.17302 0.00000 0.00005 0.00002 0.00007 -2.17296 D66 0.96035 0.00000 0.00004 0.00001 0.00006 0.96040 D67 -0.10472 0.00000 0.00005 0.00002 0.00006 -0.10465 D68 3.02866 0.00000 0.00004 0.00001 0.00005 3.02871 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 -0.00000 0.00000 -0.00000 0.00000 3.13222 D71 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 -0.00000 0.00000 -0.00000 -3.13425 D74 0.01504 0.00000 -0.00000 0.00000 -0.00000 0.01504 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 -0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 -0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 0.00000 0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 0.00000 -0.00000 0.00396 D89 -2.92865 -0.00000 -0.00003 0.00001 -0.00001 -2.92866 D90 0.21466 -0.00000 -0.00003 0.00001 -0.00001 0.21464 D91 0.22804 -0.00000 -0.00003 0.00001 -0.00001 0.22803 D92 -2.91184 -0.00000 -0.00003 0.00001 -0.00001 -2.91185 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02509 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00970 -0.00000 -0.00000 0.00000 -0.00000 0.00969 D104 -3.11821 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00772 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.983679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710344 2.595257 2 9 0 -3.549836 -0.978252 1.772325 3 9 0 -6.993179 -0.952010 -1.392043 4 8 0 -0.814879 0.230104 -1.271339 5 7 0 -2.110106 2.017351 0.699237 6 7 0 1.553249 -1.056707 0.251096 7 7 0 -1.842809 2.724446 -0.423180 8 7 0 -3.649935 3.570791 0.627727 9 7 0 8.624538 1.004019 -1.667026 10 6 0 -1.512282 -0.225096 -0.138759 11 6 0 -0.879974 -1.585516 0.283937 12 6 0 -1.358432 0.815108 0.998562 13 6 0 -2.998291 -0.432520 -0.467525 14 6 0 -0.817003 -2.562793 -0.894331 15 6 0 0.486861 -1.414897 0.895943 16 6 0 -3.943199 -0.794323 0.490849 17 6 0 -3.470592 -0.256775 -1.768118 18 6 0 2.655286 -0.987991 1.077177 19 6 0 -5.286949 -0.974757 0.214101 20 6 0 -4.810330 -0.427858 -2.099013 21 6 0 -3.193794 2.528153 1.301875 22 6 0 2.412476 -1.306149 2.384752 23 6 0 -5.696813 -0.783866 -1.096148 24 6 0 3.949632 -0.574726 0.501322 25 6 0 -2.793045 3.643553 -0.419562 26 6 0 5.148119 -0.723165 1.210021 27 6 0 3.983977 -0.018718 -0.783123 28 6 0 6.352233 -0.316853 0.657970 29 6 0 5.183013 0.389064 -1.346135 30 6 0 6.372918 0.242771 -0.624796 31 6 0 7.618193 0.663605 -1.201727 32 1 0 -1.534000 -2.002951 1.054646 33 1 0 -0.303027 1.077070 1.095217 34 1 0 -1.721742 0.427241 1.949166 35 1 0 -0.154820 -2.176442 -1.669794 36 1 0 -1.811699 -2.712813 -1.320742 37 1 0 -0.436252 -3.529563 -0.556730 38 1 0 -1.005253 1.178567 -1.369884 39 1 0 -2.756046 0.014991 -2.535246 40 1 0 -5.984592 -1.252098 0.993842 41 1 0 -5.164891 -0.289039 -3.112972 42 1 0 -3.601876 2.117702 2.214104 43 1 0 3.096833 -1.312800 3.220009 44 1 0 -2.862556 4.390566 -1.196897 45 1 0 5.149735 -1.170998 2.197632 46 1 0 3.056684 0.090784 -1.332860 47 1 0 7.276215 -0.436403 1.212078 48 1 0 5.201974 0.821356 -2.340120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603197 4.266615 6.291531 0.000000 5 N 5.071081 3.492561 6.085635 2.958891 0.000000 6 N 2.560267 5.325577 8.703580 3.095435 4.803211 7 N 5.961697 4.630784 6.401666 2.828031 1.353237 8 N 7.154736 4.691899 5.975992 4.775373 2.188460 9 N 9.349833 12.805230 15.742133 9.479351 11.038959 10 C 3.851541 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116446 6.370363 2.391568 3.829668 12 C 3.661428 2.935490 6.370877 2.406270 1.449137 13 C 5.012202 2.370433 4.133248 2.419189 2.855184 14 C 3.922256 4.134030 6.402148 2.818229 5.018894 15 C 1.745966 4.153749 7.835825 3.016234 4.308511 16 C 5.231407 1.353050 3.587831 3.733784 3.362910 17 C 6.247539 3.614075 3.610181 2.745296 3.620830 18 C 2.535068 6.243947 9.959479 4.363637 5.646582 19 C 6.538406 2.333588 2.343382 4.863911 4.390945 20 C 7.394980 4.108410 2.353587 4.132988 4.593524 21 C 5.937449 3.555695 5.814125 4.190668 1.341071 22 C 1.716224 6.002646 10.141792 5.113012 5.860066 23 C 7.493176 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617107 11.111809 5.146907 6.593821 25 C 7.096640 5.170897 6.301273 4.036124 2.088695 26 C 4.708263 8.719845 12.419108 6.528646 7.775164 27 C 4.968184 8.013074 11.033575 4.830040 6.593998 28 C 6.082093 9.986502 13.516879 7.442371 8.778462 29 C 6.286813 9.373206 12.249908 6.000464 7.747545 30 C 6.761082 10.280960 13.441306 7.216827 8.767206 31 C 8.192486 11.673284 14.701654 8.444494 10.004304 32 H 2.777003 2.372481 6.073994 3.303616 4.076892 33 H 3.338456 3.901870 7.420361 2.565138 2.075202 34 H 3.336937 2.312707 6.391718 3.351554 2.059515 35 H 4.386445 4.980962 6.952664 2.527036 5.198400 36 H 4.789848 3.949289 5.472956 3.107547 5.152069 37 H 3.830208 4.650601 7.094704 3.845662 5.928533 38 H 5.213130 4.582602 6.355715 0.972386 2.491088 39 H 6.453403 4.491302 4.493918 2.326342 3.858570 40 H 6.945159 2.570809 2.607633 5.835572 5.078162 41 H 8.347636 5.191295 2.596876 4.752234 5.402230 42 H 5.814340 3.127748 5.824806 4.845481 2.128443 43 H 2.453392 6.810722 11.099980 6.152581 6.675060 44 H 8.044189 6.173560 6.755978 4.637668 3.129481 45 H 4.442693 8.712094 12.664284 7.040842 8.069452 46 H 4.894766 7.377745 10.103993 3.874557 5.876802 47 H 6.784173 10.854071 14.514231 8.489840 9.715294 48 H 7.107571 9.835903 12.359832 6.139576 8.008409 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973428 2.255307 0.000000 9 N 7.611104 10.680467 12.748211 0.000000 10 C 3.200163 2.981600 4.423326 10.324797 0.000000 11 C 2.490239 4.472454 5.863308 10.042295 1.558599 12 C 3.541226 2.429310 3.603094 10.334444 1.548933 13 C 4.650004 3.362073 4.201275 11.772535 1.536012 14 C 3.032884 5.406400 6.925534 10.122346 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507927 4.198669 4.377095 12.877828 2.574836 17 C 5.473215 3.653247 4.519126 12.161085 2.547703 18 C 1.378992 6.022136 7.793607 6.865181 4.407849 19 C 6.840788 5.094343 4.849011 14.176870 3.864532 20 C 6.812752 4.642372 4.977030 13.517861 3.841982 21 C 6.040677 2.199888 1.322736 12.280486 3.533170 22 C 2.313651 6.499049 7.976497 7.768107 4.789626 23 C 7.379221 5.254948 5.111212 14.443805 4.328870 24 C 2.457147 6.729905 8.657639 5.389704 5.510395 25 C 6.436807 1.322013 1.355127 11.784926 4.084806 26 C 3.735490 7.964073 9.807287 4.831774 6.813826 27 C 2.838216 6.450267 8.552875 4.833434 5.537748 28 C 4.872698 8.807787 10.731172 3.509085 7.905302 29 C 4.220970 7.461101 9.593773 3.510731 6.830953 30 C 5.068041 8.584727 10.634947 2.595290 7.914007 31 C 6.469445 9.714102 11.780040 1.159790 9.235002 32 H 3.327488 4.962622 5.977126 10.938247 2.141368 33 H 2.951492 2.718512 4.199879 9.345413 2.163476 34 H 3.976318 3.304518 3.917401 10.975200 2.197464 35 H 2.803769 5.331235 7.108103 9.337690 2.827459 36 H 4.066477 5.510932 6.830762 11.083763 2.770464 37 H 3.275013 6.411620 7.883256 10.192352 3.500292 38 H 3.764300 1.996870 4.087484 9.635955 1.934687 39 H 5.242353 3.554711 4.842226 11.456425 2.710671 40 H 7.576865 5.913985 5.370747 15.019885 4.726423 41 H 7.552461 5.229943 5.584462 13.925197 4.710795 42 H 6.364400 3.227649 2.151829 12.875894 3.923145 43 H 3.355993 7.346581 8.722859 7.733452 5.805891 44 H 7.160223 2.101066 2.149709 11.985118 4.924148 45 H 4.091060 8.422518 10.118465 5.633873 7.122915 46 H 2.466975 5.636375 7.805964 5.652138 4.732980 47 H 5.836147 9.788853 11.652460 3.490276 8.894217 48 H 4.853320 7.544891 9.732615 3.492902 7.142989 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849586 4.491619 17 C 3.561991 3.642070 1.394810 3.622535 4.909165 18 C 3.672101 4.400827 5.887069 4.292276 2.217467 19 C 4.449644 4.387737 2.448794 4.871437 5.830567 20 C 4.739865 4.801618 2.438290 4.685709 6.164758 21 C 4.828275 2.528849 3.454647 6.032428 5.409219 22 C 3.915571 4.543237 6.178601 4.770856 2.436467 23 C 5.074368 5.076029 2.792961 5.197871 6.527208 24 C 4.939033 5.509486 7.016589 5.349866 3.585024 25 C 5.612300 3.474088 4.081519 6.530611 6.170596 26 C 6.159479 6.689261 8.322418 6.587504 4.722761 27 C 5.220296 5.693066 7.001635 5.434528 4.122911 28 C 7.352158 7.800750 9.418727 7.671495 5.972012 29 C 6.581482 6.962013 8.269261 6.702072 5.507725 30 C 7.534777 7.920646 9.396824 7.722616 6.301284 31 C 8.915413 9.243594 10.698143 9.036408 7.718568 32 H 1.093615 2.824080 2.631997 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179841 2.621742 34 H 2.744586 1.089074 2.865163 4.224255 3.062789 35 H 2.166128 4.185473 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164008 4.705902 4.020407 1.092515 2.726575 38 H 3.223503 2.422060 2.716993 3.776157 3.753189 39 H 3.745539 3.883467 2.129417 3.619042 4.932959 40 H 5.164519 5.067023 3.424222 5.655714 6.474240 41 H 5.619641 5.710778 3.422446 5.384837 7.020062 42 H 4.984789 2.864844 3.749544 6.270959 5.561886 43 H 4.950746 5.414075 7.177976 5.814498 3.496236 44 H 6.468157 4.457166 4.879812 7.254312 7.021537 45 H 6.339671 6.909314 8.604576 6.862891 4.847295 46 H 4.573979 5.045138 6.138841 4.715848 3.720030 47 H 8.288867 8.727485 10.410886 8.628943 6.866784 48 H 7.047610 7.361099 8.504302 7.054846 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424203 0.000000 21 C 3.501174 4.154190 6.828287 4.223142 4.787194 22 C 6.651574 7.277225 1.367455 8.006416 8.546606 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766027 1.475713 9.249700 9.138942 25 C 4.674018 4.182133 7.305870 5.286764 4.844211 26 C 9.119996 9.130663 2.510378 10.485504 10.497982 27 C 8.066268 7.523130 2.483067 9.373288 8.901617 28 C 10.307852 10.118172 3.780685 11.666208 11.498526 29 C 9.384170 8.687926 3.762728 10.673070 10.054904 30 C 10.427967 9.922268 4.269927 11.753238 11.299915 31 C 11.775235 11.141322 5.705402 13.085545 12.508581 32 H 2.753704 3.842852 4.310542 3.980995 4.812569 33 H 4.137417 4.473399 3.607828 5.461303 5.725704 34 H 2.924684 4.164679 4.682053 4.205561 5.163170 35 H 4.574980 3.832640 4.105479 5.597486 4.991548 36 H 3.392013 2.997364 5.355276 4.177791 3.849482 37 H 4.569205 4.624480 4.322829 5.536286 5.579585 38 H 3.998268 2.880398 4.907303 5.047646 4.194144 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400882 4.638261 7.077429 4.050036 5.152011 43 H 7.568301 8.314305 2.211831 8.912775 9.570703 44 H 5.558719 4.721629 8.034107 6.054361 5.274926 45 H 9.259397 9.532733 2.740654 10.625312 10.872732 46 H 7.287502 6.550998 2.670796 8.552465 7.921230 47 H 11.248267 11.153820 4.655688 12.614233 12.531878 48 H 9.708707 8.758022 4.630040 10.943837 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877846 0.000000 23 C 4.794276 8.840249 0.000000 24 C 7.829259 2.538728 9.780059 0.000000 25 C 2.089990 7.711107 5.337759 8.006597 0.000000 26 C 8.953605 3.033745 11.087590 1.400235 9.207923 27 C 7.896465 3.763313 9.716024 1.400044 7.711836 28 C 9.981749 4.413861 12.185013 2.421472 10.024071 29 C 9.042044 4.946629 10.945723 2.421408 8.664164 30 C 10.022825 5.209763 12.122481 2.794415 9.778666 31 C 11.253605 6.621348 13.393868 4.229915 10.857520 32 H 4.831868 4.222486 4.841600 5.693524 5.970049 33 H 3.241124 3.836221 6.112126 4.600680 3.883501 34 H 2.645705 4.504013 5.151883 5.938407 4.135604 35 H 6.340300 4.877270 5.742998 4.911799 6.511194 36 H 6.021298 5.792499 4.343430 6.409702 6.494501 37 H 6.910454 4.659521 5.958466 5.393192 7.551614 38 H 3.708017 5.652608 5.092819 5.579098 3.189901 39 H 4.607722 7.257094 3.370057 7.384757 4.200470 40 H 4.708899 8.511657 2.161045 9.969464 6.012577 41 H 5.595772 9.416793 2.143682 9.809143 5.324039 42 H 1.080353 6.922738 4.875000 8.198053 3.149385 43 H 7.616046 1.079835 9.810056 2.943345 8.514844 44 H 3.134032 8.550248 5.900670 8.599069 1.080329 45 H 9.170637 2.746974 11.342242 2.161770 9.649733 46 H 7.207709 4.023315 8.800270 2.145806 6.904752 47 H 10.881992 5.078147 13.181354 3.404476 10.986277 48 H 9.309469 5.884895 11.086377 3.404585 8.693312 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074215 7.523546 8.389466 33 H 5.741866 4.807007 6.813714 6.044021 6.944260 34 H 7.004625 6.341885 8.210356 7.650889 8.496048 35 H 6.206973 4.750958 7.156696 5.931192 7.039600 36 H 7.668281 6.413817 8.735315 7.651685 8.729706 37 H 6.494804 5.649399 7.607926 6.896008 7.784596 38 H 6.938046 5.164319 7.776958 6.238470 7.474508 39 H 8.777684 6.964121 9.657510 8.036329 9.329506 40 H 11.147366 10.200549 12.376782 11.527545 12.552397 41 H 11.190841 9.444737 12.118785 10.519537 11.815028 42 H 9.254249 8.431655 10.364984 9.635235 10.539033 43 H 2.931808 4.299621 4.260702 5.300769 5.285363 44 H 9.803797 8.154018 10.512501 8.986961 10.140290 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257884 3.317148 0.000000 34 H 9.859938 2.596391 1.778836 0.000000 35 H 8.288829 3.058563 4.272306 4.725599 0.000000 36 H 10.016848 2.494692 4.740903 4.534350 1.776170 37 H 9.103448 2.476313 4.895686 4.856778 1.774556 38 H 8.640445 4.034845 2.565179 3.477634 3.474085 39 H 10.479686 4.295673 4.508390 4.620572 3.509668 40 H 13.911370 4.513895 6.141293 4.680247 6.475771 41 H 12.960233 5.787046 6.573647 6.163893 5.544896 42 H 11.818301 4.753971 3.635550 2.542195 6.738437 43 H 6.625754 5.158462 4.667469 5.278395 5.935428 44 H 11.123685 6.907356 4.773283 5.187207 7.119064 45 H 4.584179 6.831608 6.000145 7.059270 6.641250 46 H 4.599205 5.581961 4.260983 5.806742 3.945579 47 H 2.674588 8.949790 7.729759 9.069312 8.158015 48 H 2.675619 8.054471 6.493995 8.154211 6.175061 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811597 0.000000 39 H 3.131728 4.675450 2.403592 0.000000 40 H 4.990393 6.194772 6.024047 4.948079 0.000000 41 H 4.508954 6.276575 4.742870 2.495744 4.297129 42 H 6.247699 7.042038 4.524311 5.262428 4.303711 43 H 6.831702 5.626766 6.640869 8.315178 9.350497 44 H 7.181757 8.308141 3.714356 4.576918 6.810734 45 H 7.950956 6.659774 7.492095 9.290214 11.199505 46 H 5.617958 5.090176 4.205232 5.936271 9.431942 47 H 9.705020 8.495791 8.823682 10.718790 13.287663 48 H 7.919665 7.341701 6.292744 8.001150 11.855538 41 42 43 44 45 41 H 0.000000 42 H 6.050881 0.000000 43 H 10.459964 7.592950 0.000000 44 H 5.556149 4.165025 9.356910 0.000000 45 H 11.634942 9.349145 2.297774 10.327179 0.000000 46 H 8.420651 7.811899 4.764480 7.317378 4.293870 47 H 13.172278 11.218751 4.718802 11.484663 2.456189 48 H 10.454768 9.996461 6.316746 8.892855 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625937749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204496958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1510 836. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000371 -0.000002618 -0.000001769 2 9 0.000000231 -0.000001814 -0.000000396 3 9 -0.000000193 0.000001450 0.000000103 4 8 -0.000000177 0.000001239 0.000000482 5 7 0.000000171 -0.000000630 0.000002528 6 7 0.000000075 -0.000000349 -0.000001248 7 7 -0.000000228 0.000000336 0.000003122 8 7 0.000000109 -0.000000528 0.000004232 9 7 -0.000000146 0.000001622 -0.000000057 10 6 0.000000010 0.000000063 0.000000084 11 6 0.000000055 -0.000000277 -0.000001466 12 6 0.000000141 -0.000001016 0.000001146 13 6 0.000000047 0.000000539 -0.000000003 14 6 -0.000000114 0.000000944 -0.000002402 15 6 0.000000106 -0.000000961 -0.000001375 16 6 0.000000019 -0.000000532 -0.000000042 17 6 -0.000000256 0.000001807 0.000000288 18 6 0.000000118 -0.000001112 -0.000001283 19 6 -0.000000057 -0.000000214 -0.000000191 20 6 -0.000000333 0.000002135 0.000000357 21 6 0.000000238 -0.000001463 0.000003059 22 6 0.000000316 -0.000002486 -0.000001603 23 6 -0.000000093 0.000001156 0.000000019 24 6 0.000000041 -0.000000573 -0.000001049 25 6 0.000000048 0.000000472 0.000004180 26 6 0.000000171 -0.000001314 -0.000001382 27 6 -0.000000109 0.000000722 -0.000000362 28 6 0.000000118 -0.000000666 -0.000001246 29 6 -0.000000013 0.000001331 -0.000000239 30 6 -0.000000022 0.000000562 -0.000000476 31 6 -0.000000386 0.000001118 -0.000000294 32 1 0.000000113 -0.000001123 -0.000001729 33 1 0.000000181 -0.000001156 0.000001238 34 1 0.000000290 -0.000002007 0.000000766 35 1 -0.000000249 0.000001685 -0.000002114 36 1 -0.000000216 0.000001327 -0.000002453 37 1 -0.000000088 0.000000546 -0.000003448 38 1 -0.000000178 0.000001377 0.000001446 39 1 -0.000000372 0.000002589 0.000000478 40 1 0.000000135 -0.000001002 -0.000000369 41 1 -0.000000408 0.000003198 0.000000546 42 1 0.000000346 -0.000002283 0.000002788 43 1 0.000000428 -0.000003338 -0.000001675 44 1 -0.000000131 0.000001226 0.000004983 45 1 0.000000282 -0.000002280 -0.000001776 46 1 -0.000000207 0.000001290 -0.000000265 47 1 0.000000130 -0.000001274 -0.000001356 48 1 -0.000000313 0.000002281 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000054 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 29 57 95 101 102 110 DE= -5.05D-11 DEPred=-4.98D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00186 0.00284 0.00371 0.00457 Eigenvalues --- 0.00571 0.00989 0.01149 0.01508 0.01661 Eigenvalues --- 0.01738 0.01865 0.01930 0.02065 0.02089 Eigenvalues --- 0.02098 0.02150 0.02171 0.02184 0.02192 Eigenvalues --- 0.02210 0.02217 0.02225 0.02239 0.02257 Eigenvalues --- 0.02275 0.02283 0.02331 0.02393 0.02462 Eigenvalues --- 0.02524 0.02793 0.02910 0.03880 0.04376 Eigenvalues --- 0.04954 0.05219 0.05483 0.05590 0.05624 Eigenvalues --- 0.05703 0.05813 0.06479 0.06652 0.07028 Eigenvalues --- 0.07843 0.08305 0.08401 0.09323 0.12235 Eigenvalues --- 0.12918 0.14520 0.15072 0.15432 0.15756 Eigenvalues --- 0.15973 0.15985 0.15994 0.16004 0.16014 Eigenvalues --- 0.16030 0.16102 0.16128 0.16368 0.16680 Eigenvalues --- 0.17531 0.19153 0.20114 0.21248 0.21869 Eigenvalues --- 0.22183 0.22662 0.22779 0.23264 0.23955 Eigenvalues --- 0.24079 0.24269 0.24498 0.24887 0.24971 Eigenvalues --- 0.25215 0.25515 0.25682 0.26498 0.27368 Eigenvalues --- 0.28179 0.29275 0.29865 0.31666 0.32355 Eigenvalues --- 0.32628 0.33481 0.33866 0.34462 0.34540 Eigenvalues --- 0.34577 0.34670 0.34776 0.34884 0.35182 Eigenvalues --- 0.35441 0.35501 0.35540 0.35551 0.35661 Eigenvalues --- 0.35718 0.35837 0.36021 0.36054 0.36446 Eigenvalues --- 0.37190 0.40123 0.41748 0.42201 0.42664 Eigenvalues --- 0.43010 0.43698 0.44398 0.45875 0.46097 Eigenvalues --- 0.46585 0.47016 0.47416 0.47601 0.47873 Eigenvalues --- 0.48100 0.49424 0.49693 0.50376 0.51215 Eigenvalues --- 0.52744 0.53718 0.54857 0.55779 0.61426 Eigenvalues --- 0.63400 0.66734 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.04568877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55125033D-03 Quartic linear search produced a step of -0.10846. Iteration 1 RMS(Cart)= 0.00007537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000487 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-4.460175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757854 -1.710292 2.595254 2 9 0 -3.549844 -0.978295 1.772305 3 9 0 -6.993173 -0.952011 -1.392077 4 8 0 -0.814881 0.230137 -1.271324 5 7 0 -2.110132 2.017342 0.699277 6 7 0 1.553257 -1.056714 0.251083 7 7 0 -1.842846 2.724454 -0.423132 8 7 0 -3.649955 3.570788 0.627811 9 7 0 8.624565 1.003941 -1.667048 10 6 0 -1.512286 -0.225087 -0.138755 11 6 0 -0.879968 -1.585510 0.283919 12 6 0 -1.358449 0.815099 0.998584 13 6 0 -2.998292 -0.432515 -0.467532 14 6 0 -0.816986 -2.562765 -0.894365 15 6 0 0.486864 -1.414887 0.895931 16 6 0 -3.943202 -0.794343 0.490832 17 6 0 -3.470588 -0.256749 -1.768123 18 6 0 2.655288 -0.987975 1.077171 19 6 0 -5.286949 -0.974780 0.214074 20 6 0 -4.810324 -0.427834 -2.099027 21 6 0 -3.193811 2.528138 1.301936 22 6 0 2.412466 -1.306100 2.384753 23 6 0 -5.696809 -0.783866 -1.096172 24 6 0 3.949639 -0.574728 0.501315 25 6 0 -2.793078 3.643564 -0.419488 26 6 0 5.148110 -0.723055 1.210066 27 6 0 3.984007 -0.018850 -0.783185 28 6 0 6.352228 -0.316761 0.658011 29 6 0 5.183047 0.388910 -1.346204 30 6 0 6.372935 0.242730 -0.624814 31 6 0 7.618214 0.663544 -1.201749 32 1 0 -1.533992 -2.002964 1.054620 33 1 0 -0.303046 1.077068 1.095247 34 1 0 -1.721759 0.427213 1.949180 35 1 0 -0.154808 -2.176394 -1.669822 36 1 0 -1.811681 -2.712788 -1.320779 37 1 0 -0.436225 -3.529537 -0.556782 38 1 0 -1.005267 1.178599 -1.369857 39 1 0 -2.756043 0.015036 -2.535243 40 1 0 -5.984594 -1.252141 0.993807 41 1 0 -5.164882 -0.288997 -3.112985 42 1 0 -3.601883 2.117672 2.214163 43 1 0 3.096816 -1.312735 3.220017 44 1 0 -2.862596 4.390590 -1.196810 45 1 0 5.149710 -1.170780 2.197725 46 1 0 3.056727 0.090566 -1.332962 47 1 0 7.276195 -0.436221 1.212161 48 1 0 5.202026 0.821098 -2.340233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446271 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603171 4.266616 6.291531 0.000000 5 N 5.071028 3.492564 6.085632 2.958893 0.000000 6 N 2.560267 5.325590 8.703586 3.095446 4.803241 7 N 5.961649 4.630781 6.401650 2.828030 1.353237 8 N 7.154678 4.691913 5.976016 4.775386 2.188460 9 N 9.349835 12.805258 15.742144 9.479372 11.039030 10 C 3.851516 2.893289 5.669159 1.405815 2.467429 11 C 2.835542 3.116447 6.370366 2.391567 3.829669 12 C 3.661379 2.935494 6.370876 2.406269 1.449137 13 C 5.012185 2.370434 4.133248 2.419189 2.855183 14 C 3.922279 4.134028 6.402151 2.818228 5.018895 15 C 1.745966 4.153752 7.835827 3.016229 4.308510 16 C 5.231393 1.353050 3.587831 3.733784 3.362911 17 C 6.247525 3.614075 3.610181 2.745296 3.620828 18 C 2.535069 6.243955 9.959482 4.363634 5.646589 19 C 6.538397 2.333588 2.343382 4.863911 4.390944 20 C 7.394969 4.108410 2.353587 4.132988 4.593520 21 C 5.937391 3.555711 5.814146 4.190678 1.341070 22 C 1.716224 6.002641 10.141789 5.112992 5.860033 23 C 7.493168 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617121 11.111815 5.146912 6.593849 25 C 7.096587 5.170903 6.301273 4.036133 2.088695 26 C 4.708262 8.719843 12.419111 6.528639 7.775137 27 C 4.968188 8.013113 11.033586 4.830072 6.594111 28 C 6.082093 9.986506 13.516883 7.442370 8.778455 29 C 6.286817 9.373246 12.249920 6.000496 7.747661 30 C 6.761085 10.280984 13.441315 7.216843 8.767262 31 C 8.192489 11.673310 14.701663 8.444511 10.004369 32 H 2.777007 2.372483 6.074001 3.303615 4.076894 33 H 3.338398 3.901874 7.420360 2.565136 2.075203 34 H 3.336888 2.312712 6.391719 3.351553 2.059514 35 H 4.386465 4.980959 6.952661 2.527032 5.198399 36 H 4.789867 3.949285 5.472959 3.107550 5.152071 37 H 3.830249 4.650603 7.094711 3.845660 5.928534 38 H 5.213098 4.582603 6.355707 0.972386 2.491090 39 H 6.453389 4.491303 4.493917 2.326343 3.858569 40 H 6.945152 2.570809 2.607633 5.835573 5.078161 41 H 8.347626 5.191295 2.596876 4.752234 5.402225 42 H 5.814279 3.127773 5.824841 4.845492 2.128442 43 H 2.453390 6.810712 11.099973 6.152557 6.675016 44 H 8.044138 6.173563 6.755974 4.637678 3.129481 45 H 4.442691 8.712076 12.664287 7.040825 8.069373 46 H 4.894772 7.377801 10.104008 3.874613 5.876980 47 H 6.784171 10.854066 14.514234 8.489832 9.715254 48 H 7.107576 9.835956 12.359847 6.139623 8.008575 6 7 8 9 10 6 N 0.000000 7 N 5.126920 0.000000 8 N 6.973458 2.255306 0.000000 9 N 7.611105 10.680551 12.748291 0.000000 10 C 3.200177 2.981598 4.423338 10.324821 0.000000 11 C 2.490238 4.472453 5.863318 10.042294 1.558599 12 C 3.541253 2.429311 3.603095 10.334496 1.548933 13 C 4.650014 3.362065 4.201295 11.772554 1.536012 14 C 3.032869 5.406398 6.925548 10.122318 2.553259 15 C 1.296654 4.929667 6.483989 8.868019 2.546134 16 C 5.507938 4.198661 4.377114 12.877850 2.574836 17 C 5.473222 3.653234 4.519150 12.161097 2.547702 18 C 1.378992 6.022146 7.793609 6.865183 4.407851 19 C 6.840797 5.094331 4.849033 14.176889 3.864533 20 C 6.812758 4.642356 4.977055 13.517870 3.841982 21 C 6.040704 2.199887 1.322737 12.280555 3.533180 22 C 2.313651 6.499020 7.976455 7.768111 4.789610 23 C 7.379228 5.254933 5.111237 14.443819 4.328870 24 C 2.457148 6.729940 8.657664 5.389705 5.510406 25 C 6.436840 1.322013 1.355127 11.785015 4.084813 26 C 3.735498 7.964051 9.807245 4.831773 6.813822 27 C 2.838207 6.450393 8.552999 4.833435 5.537785 28 C 4.872703 8.807785 10.731151 3.509083 7.905303 29 C 4.220963 7.461234 9.593905 3.510733 6.830989 30 C 5.068041 8.584793 10.635006 2.595290 7.914026 31 C 6.469445 9.714178 11.780110 1.159790 9.235023 32 H 3.327487 4.962622 5.977138 10.938246 2.141369 33 H 2.951526 2.718517 4.199873 9.345473 2.163477 34 H 3.976343 3.304517 3.917400 10.975251 2.197464 35 H 2.803756 5.331231 7.108114 9.337661 2.827457 36 H 4.066466 5.510929 6.830782 11.083736 2.770465 37 H 3.274987 6.411618 7.883269 10.192302 3.500292 38 H 3.764322 1.996871 4.087496 9.635999 1.934687 39 H 5.242359 3.554700 4.842248 11.456436 2.710672 40 H 7.576875 5.913975 5.370767 15.019906 4.726423 41 H 7.552465 5.229925 5.584487 13.925202 4.710794 42 H 6.364423 3.227649 2.151829 12.875955 3.923157 43 H 3.355993 7.346542 8.722800 7.733459 5.805872 44 H 7.160257 2.101066 2.149709 11.985215 4.924153 45 H 4.091076 8.422445 10.118360 5.633870 7.122898 46 H 2.466957 5.636575 7.806162 5.652139 4.733038 47 H 5.836155 9.788818 11.652397 3.490274 8.894209 48 H 4.853310 7.545082 9.732813 3.492904 7.143038 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849586 4.491621 17 C 3.561993 3.642068 1.394810 3.622536 4.909164 18 C 3.672102 4.400834 5.887071 4.292273 2.217468 19 C 4.449647 4.387738 2.448794 4.871438 5.830570 20 C 4.739868 4.801616 2.438290 4.685711 6.164758 21 C 4.828283 2.528849 3.454665 6.032440 5.409219 22 C 3.915571 4.543209 6.178590 4.770869 2.436467 23 C 5.074371 5.076028 2.792961 5.197873 6.527210 24 C 4.939033 5.509510 7.016597 5.349854 3.585025 25 C 5.612306 3.474089 4.081524 6.530618 6.170597 26 C 6.159488 6.689241 8.322416 6.587529 4.722767 27 C 5.220286 5.693154 7.001660 5.434464 4.122906 28 C 7.352164 7.800745 9.418729 7.671508 5.972016 29 C 6.581473 6.962100 8.269287 6.702011 5.507721 30 C 7.534776 7.920689 9.396839 7.722592 6.301285 31 C 8.915411 9.243642 10.698160 9.036380 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621741 34 H 2.744587 1.089074 2.865164 4.224256 3.062790 35 H 2.166127 4.185472 3.545704 1.090457 2.752222 36 H 2.171153 4.246276 2.708454 1.092591 3.446979 37 H 2.164007 4.705903 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776155 3.753187 39 H 3.745541 3.883466 2.129417 3.619044 4.932958 40 H 5.164522 5.067023 3.424223 5.655715 6.474244 41 H 5.619643 5.710776 3.422445 5.384839 7.020061 42 H 4.984799 2.864843 3.749569 6.270973 5.561885 43 H 4.950746 5.414039 7.177962 5.814513 3.496235 44 H 6.468163 4.457168 4.879816 7.254319 7.021539 45 H 6.339690 6.909254 8.604566 6.862952 4.847308 46 H 4.573960 5.045279 6.138879 4.715739 3.720021 47 H 8.288878 8.727457 10.410882 8.628976 6.866790 48 H 7.047595 7.361220 8.504338 7.054756 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501193 4.154210 6.828289 4.223163 4.787215 22 C 6.651567 7.277214 1.367455 8.006411 8.546598 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766031 1.475713 9.249709 9.138945 25 C 4.674022 4.182138 7.305877 5.286766 4.844214 26 C 9.119996 9.130663 2.510379 10.485506 10.497983 27 C 8.066297 7.523143 2.483068 9.373311 8.901627 28 C 10.307856 10.118174 3.780686 11.666212 11.498528 29 C 9.384200 8.687940 3.762729 10.673095 10.054914 30 C 10.427984 9.922277 4.269928 11.753253 11.299922 31 C 11.775254 11.141331 5.705404 13.085561 12.508588 32 H 2.753708 3.842856 4.310543 3.981001 4.812574 33 H 4.137418 4.473397 3.607835 5.461304 5.725702 34 H 2.924686 4.164678 4.682061 4.205563 5.163169 35 H 4.574978 3.832636 4.105478 5.597483 4.991544 36 H 3.392012 2.997368 5.355274 4.177791 3.849486 37 H 4.569208 4.624483 4.322822 5.536292 5.579590 38 H 3.998265 2.880391 4.907306 5.047641 4.194136 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400912 4.638288 7.077428 4.050070 5.152042 43 H 7.568291 8.314291 2.211832 8.912767 9.570691 44 H 5.558721 4.721633 8.034115 6.054360 5.274926 45 H 9.259386 9.532730 2.740657 10.625307 10.872733 46 H 7.287544 6.551019 2.670796 8.552498 7.921243 47 H 11.248264 11.153818 4.655689 12.614231 12.531879 48 H 9.708747 8.758042 4.630041 10.943869 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877806 0.000000 23 C 4.794298 8.840244 0.000000 24 C 7.829282 2.538729 9.780065 0.000000 25 C 2.089991 7.711071 5.337761 8.006629 0.000000 26 C 8.953565 3.033740 11.087592 1.400236 9.207891 27 C 7.896578 3.763321 9.716038 1.400044 7.711966 28 C 9.981730 4.413859 12.185017 2.421473 10.024060 29 C 9.042162 4.946636 10.945739 2.421408 8.664303 30 C 10.022878 5.209767 12.122491 2.794416 9.778733 31 C 11.253668 6.621352 13.393879 4.229916 10.857599 32 H 4.831878 4.222488 4.841606 5.693524 5.970055 33 H 3.241118 3.836186 6.112125 4.600709 3.883501 34 H 2.645703 4.503989 5.151884 5.938431 4.135604 35 H 6.340308 4.877283 5.742995 4.911788 6.511199 36 H 6.021314 5.792509 4.343433 6.409692 6.494511 37 H 6.910465 4.659543 5.958473 5.393169 7.551621 38 H 3.708026 5.652585 5.092812 5.579116 3.189909 39 H 4.607740 7.257083 3.370056 7.384760 4.200477 40 H 4.708919 8.511655 2.161045 9.969475 6.012579 41 H 5.595792 9.416784 2.143682 9.809144 5.324041 42 H 1.080353 6.922696 4.875035 8.198070 3.149385 43 H 7.615991 1.079835 9.810047 2.943349 8.514795 44 H 3.134033 8.550213 5.900668 8.599102 1.080329 45 H 9.170538 2.746961 11.342241 2.161771 9.649642 46 H 7.207890 4.023326 8.800290 2.145806 6.904958 47 H 10.881935 5.078141 13.181354 3.404477 10.986227 48 H 9.309643 5.884905 11.086397 3.404585 8.693518 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145124 8.074221 7.523538 8.389465 33 H 5.741840 4.807117 6.813707 6.044127 6.944311 34 H 7.004606 6.341968 8.210352 7.650972 8.496090 35 H 6.207003 4.750885 7.156714 5.931122 7.039576 36 H 7.668306 6.413759 8.735329 7.651628 8.729685 37 H 6.494836 5.649303 7.607939 6.895914 7.784554 38 H 6.938035 5.164389 7.776958 6.238542 7.474543 39 H 8.777684 6.964131 9.657512 8.036339 9.329513 40 H 11.147368 10.200574 12.376788 11.527572 12.552414 41 H 11.190843 9.444740 12.118786 10.519540 11.815030 42 H 9.254205 8.431758 10.364960 9.635343 10.539079 43 H 2.931797 4.299636 4.260698 5.300785 5.285371 44 H 9.803765 8.154153 10.512492 8.987110 10.140362 45 H 1.084404 3.401710 2.132163 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257940 3.317148 0.000000 34 H 9.859985 2.596393 1.778836 0.000000 35 H 8.288801 3.058564 4.272306 4.725599 0.000000 36 H 10.016822 2.494691 4.740905 4.534350 1.776170 37 H 9.103401 2.476315 4.895686 4.856780 1.774556 38 H 8.640484 4.034845 2.565182 3.477635 3.474081 39 H 10.479693 4.295678 4.508388 4.620572 3.509664 40 H 13.911388 4.513900 6.141294 4.680249 6.475769 41 H 12.960235 5.787052 6.573644 6.163892 5.544892 42 H 11.818355 4.753983 3.635540 2.542191 6.738448 43 H 6.625763 5.158463 4.667426 5.278362 5.935443 44 H 11.123771 6.907362 4.773285 5.187207 7.119069 45 H 4.584177 6.831625 6.000069 7.059210 6.641317 46 H 4.599205 5.581946 4.261158 5.806868 3.945446 47 H 2.674588 8.949799 7.729723 9.069283 8.158053 48 H 2.675619 8.054458 6.494141 8.154324 6.174956 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811595 0.000000 39 H 3.131735 4.675453 2.403585 0.000000 40 H 4.990391 6.194777 6.024044 4.948079 0.000000 41 H 4.508960 6.276581 4.742861 2.495742 4.297129 42 H 6.247719 7.042052 4.524320 5.262451 4.303745 43 H 6.831715 5.626793 6.640840 8.315164 9.350491 44 H 7.181767 8.308148 3.714364 4.576924 6.810733 45 H 7.951015 6.659858 7.492060 9.290214 11.199499 46 H 5.617860 5.090022 4.205351 5.936285 9.431979 47 H 9.705053 8.495834 8.823666 10.718791 13.287662 48 H 7.919579 7.341567 6.292847 8.001164 11.855573 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459952 7.592891 0.000000 44 H 5.556148 4.165025 9.356861 0.000000 45 H 11.634947 9.349041 2.297740 10.327088 0.000000 46 H 8.420654 7.812064 4.764502 7.317590 4.293871 47 H 13.172280 11.218688 4.718790 11.484613 2.456187 48 H 10.454771 9.996621 6.316766 8.893077 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616768738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195328519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000271 -0.000002667 -0.000001762 2 9 0.000000286 -0.000001749 -0.000000499 3 9 -0.000000177 0.000001432 0.000000104 4 8 -0.000000090 0.000001350 0.000000356 5 7 0.000000281 -0.000000803 0.000002487 6 7 -0.000000022 -0.000000104 -0.000001108 7 7 0.000000184 0.000000368 0.000003004 8 7 -0.000000001 -0.000000806 0.000004147 9 7 -0.000000247 0.000001675 -0.000000207 10 6 -0.000000049 0.000000181 0.000000082 11 6 0.000000051 -0.000000319 -0.000001269 12 6 -0.000000018 -0.000001001 0.000000982 13 6 -0.000000144 0.000000395 0.000000075 14 6 -0.000000140 0.000000817 -0.000002479 15 6 0.000000232 -0.000001051 -0.000001430 16 6 0.000000019 -0.000000536 -0.000000045 17 6 -0.000000342 0.000001795 0.000000199 18 6 0.000000018 -0.000001248 -0.000001367 19 6 0.000000128 -0.000000199 -0.000000142 20 6 -0.000000302 0.000002163 0.000000347 21 6 0.000000153 -0.000001132 0.000003083 22 6 0.000000387 -0.000002517 -0.000001530 23 6 -0.000000162 0.000001166 0.000000004 24 6 0.000000058 -0.000000569 -0.000001036 25 6 -0.000000119 0.000000445 0.000004509 26 6 0.000000339 -0.000001226 -0.000001289 27 6 -0.000000057 0.000000808 -0.000000790 28 6 0.000000079 -0.000000807 -0.000001060 29 6 -0.000000230 0.000001273 -0.000000105 30 6 -0.000000065 0.000000673 -0.000000765 31 6 -0.000000229 0.000000993 0.000000026 32 1 0.000000154 -0.000001076 -0.000001748 33 1 0.000000175 -0.000001130 0.000001206 34 1 0.000000254 -0.000002049 0.000000870 35 1 -0.000000221 0.000001683 -0.000002106 36 1 -0.000000188 0.000001361 -0.000002392 37 1 -0.000000131 0.000000587 -0.000003445 38 1 -0.000000149 0.000001387 0.000001459 39 1 -0.000000318 0.000002577 0.000000531 40 1 0.000000122 -0.000000999 -0.000000324 41 1 -0.000000436 0.000003179 0.000000507 42 1 0.000000321 -0.000002198 0.000002775 43 1 0.000000459 -0.000003341 -0.000001648 44 1 -0.000000135 0.000001159 0.000004976 45 1 0.000000329 -0.000002340 -0.000001852 46 1 -0.000000137 0.000001376 -0.000000182 47 1 0.000000172 -0.000001381 -0.000001362 48 1 -0.000000361 0.000002408 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001370 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 0.000000083 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 19 29 55 57 65 95 101 102 111 DE= -1.27D-11 DEPred=-4.46D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00259 0.00283 0.00364 0.00437 Eigenvalues --- 0.00583 0.00987 0.01133 0.01506 0.01658 Eigenvalues --- 0.01742 0.01868 0.01937 0.02069 0.02092 Eigenvalues --- 0.02098 0.02150 0.02171 0.02182 0.02192 Eigenvalues --- 0.02211 0.02217 0.02225 0.02239 0.02258 Eigenvalues --- 0.02276 0.02283 0.02332 0.02417 0.02461 Eigenvalues --- 0.02525 0.02801 0.02928 0.03891 0.04427 Eigenvalues --- 0.04973 0.05230 0.05539 0.05586 0.05627 Eigenvalues --- 0.05705 0.05843 0.06461 0.06685 0.07079 Eigenvalues --- 0.07826 0.08381 0.08422 0.09325 0.12269 Eigenvalues --- 0.12944 0.14502 0.15026 0.15415 0.15739 Eigenvalues --- 0.15971 0.15987 0.15994 0.16004 0.16015 Eigenvalues --- 0.16033 0.16098 0.16126 0.16363 0.16706 Eigenvalues --- 0.17530 0.19185 0.20350 0.21170 0.21866 Eigenvalues --- 0.22191 0.22655 0.22769 0.23279 0.23964 Eigenvalues --- 0.24097 0.24268 0.24532 0.24895 0.24974 Eigenvalues --- 0.25210 0.25512 0.25662 0.26517 0.27378 Eigenvalues --- 0.28116 0.29398 0.29887 0.31646 0.32393 Eigenvalues --- 0.32653 0.33532 0.33895 0.34466 0.34546 Eigenvalues --- 0.34616 0.34664 0.34784 0.34937 0.35191 Eigenvalues --- 0.35439 0.35500 0.35543 0.35569 0.35661 Eigenvalues --- 0.35720 0.35855 0.36025 0.36069 0.36412 Eigenvalues --- 0.37160 0.40116 0.41887 0.42225 0.42720 Eigenvalues --- 0.43158 0.43701 0.44534 0.45886 0.46088 Eigenvalues --- 0.46606 0.47047 0.47399 0.47622 0.47867 Eigenvalues --- 0.48128 0.49421 0.49656 0.50573 0.51254 Eigenvalues --- 0.52722 0.53731 0.54874 0.55798 0.61489 Eigenvalues --- 0.63555 0.66889 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.33744390D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41258 0.58742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.791102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710323 2.595255 2 9 0 -3.549839 -0.978265 1.772318 3 9 0 -6.993177 -0.952010 -1.392055 4 8 0 -0.814880 0.230118 -1.271334 5 7 0 -2.110116 2.017348 0.699254 6 7 0 1.553252 -1.056710 0.251090 7 7 0 -1.842828 2.724448 -0.423162 8 7 0 -3.649944 3.570789 0.627764 9 7 0 8.624550 1.003986 -1.667033 10 6 0 -1.512284 -0.225092 -0.138759 11 6 0 -0.879971 -1.585513 0.283928 12 6 0 -1.358438 0.815105 0.998570 13 6 0 -2.998291 -0.432517 -0.467528 14 6 0 -0.816995 -2.562781 -0.894347 15 6 0 0.486862 -1.414893 0.895937 16 6 0 -3.943200 -0.794329 0.490843 17 6 0 -3.470591 -0.256766 -1.768120 18 6 0 2.655287 -0.987985 1.077174 19 6 0 -5.286949 -0.974764 0.214091 20 6 0 -4.810328 -0.427850 -2.099018 21 6 0 -3.193799 2.528147 1.301902 22 6 0 2.412472 -1.306129 2.384752 23 6 0 -5.696812 -0.783866 -1.096157 24 6 0 3.949636 -0.574727 0.501319 25 6 0 -2.793063 3.643555 -0.419532 26 6 0 5.148115 -0.723121 1.210040 27 6 0 3.983990 -0.018772 -0.783148 28 6 0 6.352231 -0.316816 0.657988 29 6 0 5.183028 0.389001 -1.346162 30 6 0 6.372925 0.242754 -0.624802 31 6 0 7.618203 0.663579 -1.201734 32 1 0 -1.533997 -2.002957 1.054633 33 1 0 -0.303034 1.077070 1.095227 34 1 0 -1.721746 0.427230 1.949171 35 1 0 -0.154813 -2.176422 -1.669807 36 1 0 -1.811691 -2.712801 -1.320761 37 1 0 -0.436241 -3.529552 -0.556754 38 1 0 -1.005260 1.178580 -1.369875 39 1 0 -2.756045 0.015006 -2.535246 40 1 0 -5.984593 -1.252111 0.993830 41 1 0 -5.164888 -0.289025 -3.112977 42 1 0 -3.601873 2.117692 2.214133 43 1 0 3.096825 -1.312774 3.220012 44 1 0 -2.862580 4.390572 -1.196863 45 1 0 5.149724 -1.170910 2.197670 46 1 0 3.056703 0.090696 -1.332902 47 1 0 7.276207 -0.436330 1.212113 48 1 0 5.201997 0.821251 -2.340165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603187 4.266616 6.291531 0.000000 5 N 5.071058 3.492558 6.085634 2.958892 0.000000 6 N 2.560267 5.325583 8.703582 3.095440 4.803223 7 N 5.961678 4.630778 6.401656 2.828030 1.353237 8 N 7.154711 4.691899 5.976001 4.775379 2.188460 9 N 9.349833 12.805241 15.742139 9.479361 11.038988 10 C 3.851531 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391567 3.829668 12 C 3.661407 2.935490 6.370877 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922266 4.134033 6.402150 2.818228 5.018895 15 C 1.745966 4.153751 7.835825 3.016232 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362909 17 C 6.247532 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243950 9.959480 4.363636 5.646584 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937423 3.555697 5.814136 4.190673 1.341071 22 C 1.716224 6.002643 10.141790 5.113005 5.860052 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617112 11.111812 5.146910 6.593832 25 C 7.096618 5.170893 6.301269 4.036128 2.088695 26 C 4.708263 8.719843 12.419109 6.528644 7.775153 27 C 4.968185 8.013090 11.033581 4.830054 6.594045 28 C 6.082093 9.986503 13.516881 7.442372 8.778459 29 C 6.286815 9.373223 12.249914 6.000479 7.747593 30 C 6.761083 10.280969 13.441311 7.216835 8.767229 31 C 8.192487 11.673294 14.701659 8.444502 10.004331 32 H 2.777004 2.372485 6.073996 3.303616 4.076893 33 H 3.338433 3.901871 7.420361 2.565136 2.075202 34 H 3.336914 2.312708 6.391720 3.351554 2.059514 35 H 4.386453 4.980964 6.952665 2.527034 5.198400 36 H 4.789856 3.949292 5.472958 3.107547 5.152069 37 H 3.830225 4.650605 7.094706 3.845661 5.928533 38 H 5.213118 4.582601 6.355711 0.972386 2.491090 39 H 6.453396 4.491303 4.493917 2.326342 3.858573 40 H 6.945155 2.570810 2.607633 5.835572 5.078160 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814311 3.127756 5.824827 4.845487 2.128442 43 H 2.453392 6.810717 11.099976 6.152572 6.675041 44 H 8.044169 6.173554 6.755970 4.637672 3.129481 45 H 4.442692 8.712086 12.664284 7.040836 8.069419 46 H 4.894769 7.377768 10.104000 3.874581 5.876875 47 H 6.784172 10.854068 14.514232 8.489838 9.715278 48 H 7.107573 9.835924 12.359840 6.139596 8.008477 6 7 8 9 10 6 N 0.000000 7 N 5.126903 0.000000 8 N 6.973441 2.255307 0.000000 9 N 7.611104 10.680505 12.748245 0.000000 10 C 3.200169 2.981598 4.423331 10.324807 0.000000 11 C 2.490239 4.472453 5.863311 10.042294 1.558599 12 C 3.541236 2.429310 3.603095 10.334464 1.548933 13 C 4.650008 3.362067 4.201283 11.772544 1.536012 14 C 3.032878 5.406397 6.925539 10.122334 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507932 4.198661 4.377099 12.877837 2.574836 17 C 5.473218 3.653240 4.519138 12.161091 2.547703 18 C 1.378992 6.022143 7.793608 6.865182 4.407850 19 C 6.840792 5.094333 4.849017 14.176878 3.864532 20 C 6.812755 4.642363 4.977042 13.517866 3.841982 21 C 6.040687 2.199887 1.322737 12.280513 3.533175 22 C 2.313651 6.499039 7.976479 7.768108 4.789619 23 C 7.379224 5.254938 5.111221 14.443812 4.328870 24 C 2.457148 6.729923 8.657650 5.389704 5.510400 25 C 6.436822 1.322013 1.355127 11.784967 4.084808 26 C 3.735493 7.964067 9.807270 4.831774 6.813825 27 C 2.838212 6.450322 8.552927 4.833434 5.537764 28 C 4.872700 8.807790 10.731164 3.509084 7.905303 29 C 4.220967 7.461159 9.593829 3.510731 6.830969 30 C 5.068041 8.584758 10.634973 2.595290 7.914015 31 C 6.469445 9.714137 11.780071 1.159790 9.235011 32 H 3.327487 4.962621 5.977130 10.938247 2.141369 33 H 2.951504 2.718516 4.199877 9.345435 2.163476 34 H 3.976326 3.304518 3.917401 10.975218 2.197464 35 H 2.803763 5.331232 7.108108 9.337677 2.827459 36 H 4.066472 5.510928 6.830770 11.083751 2.770464 37 H 3.275003 6.411618 7.883261 10.192331 3.500292 38 H 3.764310 1.996870 4.087490 9.635975 1.934687 39 H 5.242355 3.554706 4.842239 11.456431 2.710672 40 H 7.576870 5.913975 5.370750 15.019894 4.726423 41 H 7.552463 5.229934 5.584475 13.925201 4.710794 42 H 6.364407 3.227649 2.151829 12.875916 3.923152 43 H 3.355993 7.346568 8.722834 7.733455 5.805883 44 H 7.160239 2.101066 2.149709 11.985164 4.924149 45 H 4.091067 8.422491 10.118422 5.633872 7.122908 46 H 2.466968 5.636460 7.806047 5.652138 4.733005 47 H 5.836150 9.788843 11.652435 3.490275 8.894214 48 H 4.853316 7.544973 9.732698 3.492902 7.143010 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400829 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871439 5.830568 20 C 4.739865 4.801618 2.438290 4.685709 6.164758 21 C 4.828278 2.528849 3.454655 6.032434 5.409218 22 C 3.915571 4.543225 6.178596 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509495 7.016593 5.349861 3.585025 25 C 5.612302 3.474089 4.081518 6.530612 6.170597 26 C 6.159483 6.689252 8.322417 6.587514 4.722763 27 C 5.220292 5.693101 7.001646 5.434501 4.122910 28 C 7.352160 7.800747 9.418728 7.671500 5.972014 29 C 6.581479 6.962048 8.269273 6.702047 5.507723 30 C 7.534777 7.920663 9.396831 7.722606 6.301284 31 C 8.915412 9.243612 10.698151 9.036396 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621742 34 H 2.744586 1.089074 2.865165 4.224256 3.062788 35 H 2.166128 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164521 5.067023 3.424223 5.655717 6.474242 41 H 5.619641 5.710779 3.422446 5.384836 7.020061 42 H 4.984793 2.864843 3.749558 6.270966 5.561884 43 H 4.950746 5.414060 7.177970 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339679 6.909288 8.604572 6.862916 4.847300 46 H 4.573972 5.045195 6.138858 4.715804 3.720027 47 H 8.288872 8.727473 10.410885 8.628956 6.866786 48 H 7.047604 7.361147 8.504318 7.054809 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154202 6.828286 4.223150 4.787206 22 C 6.651571 7.277220 1.367455 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138944 25 C 4.674015 4.182134 7.305874 5.286759 4.844211 26 C 9.119996 9.130664 2.510379 10.485505 10.497983 27 C 8.066280 7.523137 2.483068 9.373298 8.901623 28 C 10.307854 10.118174 3.780685 11.666210 11.498528 29 C 9.384183 8.687933 3.762728 10.673081 10.054910 30 C 10.427974 9.922273 4.269927 11.753245 11.299920 31 C 11.775243 11.141327 5.705403 13.085552 12.508586 32 H 2.753706 3.842852 4.310542 3.980997 4.812569 33 H 4.137417 4.473398 3.607830 5.461303 5.725704 34 H 2.924686 4.164681 4.682054 4.205564 5.163172 35 H 4.574982 3.832639 4.105478 5.597488 4.991547 36 H 3.392016 2.997363 5.355275 4.177794 3.849482 37 H 4.569208 4.624479 4.322826 5.536290 5.579585 38 H 3.998265 2.880395 4.907306 5.047643 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400896 4.638278 7.077426 4.050053 5.152031 43 H 7.568296 8.314299 2.211832 8.912771 9.570698 44 H 5.558713 4.721628 8.034113 6.054353 5.274922 45 H 9.259392 9.532732 2.740655 10.625310 10.872732 46 H 7.287520 6.551008 2.670796 8.552480 7.921237 47 H 11.248266 11.153820 4.655688 12.614232 12.531879 48 H 9.708724 8.758033 4.630040 10.943851 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794287 8.840247 0.000000 24 C 7.829267 2.538728 9.780062 0.000000 25 C 2.089990 7.711094 5.337756 8.006613 0.000000 26 C 8.953587 3.033743 11.087591 1.400236 9.207913 27 C 7.896511 3.763316 9.716031 1.400044 7.711893 28 C 9.981740 4.413860 12.185015 2.421472 10.024070 29 C 9.042092 4.946632 10.945731 2.421408 8.664225 30 C 10.022846 5.209765 12.122486 2.794416 9.778697 31 C 11.253630 6.621349 13.393873 4.229915 10.857557 32 H 4.831872 4.222487 4.841602 5.693524 5.970051 33 H 3.241121 3.836207 6.112126 4.600691 3.883502 34 H 2.645704 4.504000 5.151885 5.938414 4.135604 35 H 6.340304 4.877275 5.742998 4.911793 6.511196 36 H 6.021305 5.792503 4.343432 6.409697 6.494503 37 H 6.910459 4.659531 5.958468 5.393183 7.551616 38 H 3.708022 5.652600 5.092815 5.579108 3.189905 39 H 4.607734 7.257089 3.370056 7.384759 4.200474 40 H 4.708906 8.511655 2.161045 9.969469 6.012571 41 H 5.595785 9.416789 2.143682 9.809144 5.324039 42 H 1.080353 6.922717 4.875020 8.198057 3.149385 43 H 7.616021 1.079835 9.810051 2.943347 8.514826 44 H 3.134032 8.550236 5.900663 8.599087 1.080329 45 H 9.170595 2.746968 11.342241 2.161771 9.649698 46 H 7.207783 4.023320 8.800279 2.145806 6.904839 47 H 10.881968 5.078145 13.181354 3.404476 10.986260 48 H 9.309540 5.884899 11.086387 3.404585 8.693400 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741855 4.807050 6.813710 6.044062 6.944279 34 H 7.004614 6.341916 8.210351 7.650921 8.496062 35 H 6.206984 4.750927 7.156702 5.931162 7.039589 36 H 7.668291 6.413793 8.735320 7.651661 8.729697 37 H 6.494818 5.649360 7.607932 6.895970 7.784579 38 H 6.938044 5.164350 7.776960 6.238502 7.474525 39 H 8.777685 6.964127 9.657512 8.036335 9.329511 40 H 11.147366 10.200560 12.376785 11.527557 12.552404 41 H 11.190843 9.444740 12.118786 10.519540 11.815031 42 H 9.254227 8.431695 10.364970 9.635277 10.539049 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803789 8.154078 10.512503 8.987028 10.140326 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257905 3.317149 0.000000 34 H 9.859955 2.596393 1.778836 0.000000 35 H 8.288816 3.058564 4.272304 4.725598 0.000000 36 H 10.016836 2.494692 4.740903 4.534351 1.776170 37 H 9.103429 2.476313 4.895686 4.856779 1.774556 38 H 8.640463 4.034845 2.565180 3.477635 3.474083 39 H 10.479691 4.295673 4.508389 4.620574 3.509665 40 H 13.911377 4.513898 6.141293 4.680249 6.475773 41 H 12.960236 5.787047 6.573646 6.163895 5.544895 42 H 11.818320 4.753977 3.635545 2.542193 6.738443 43 H 6.625758 5.158462 4.667452 5.278378 5.935434 44 H 11.123727 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831615 6.000113 7.059242 6.641276 46 H 4.599205 5.581955 4.261052 5.806791 3.945524 47 H 2.674588 8.949794 7.729743 9.069297 8.158029 48 H 2.675619 8.054466 6.494053 8.154255 6.175017 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131726 4.675448 2.403590 0.000000 40 H 4.990396 6.194776 6.024045 4.948079 0.000000 41 H 4.508953 6.276575 4.742866 2.495743 4.297129 42 H 6.247710 7.042045 4.524316 5.262443 4.303727 43 H 6.831707 5.626778 6.640859 8.315172 9.350493 44 H 7.181757 8.308142 3.714359 4.576920 6.810725 45 H 7.950980 6.659809 7.492083 9.290214 11.199502 46 H 5.617918 5.090113 4.205283 5.936278 9.431958 47 H 9.705033 8.495809 8.823678 10.718791 13.287662 48 H 7.919629 7.341646 6.292789 8.001158 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459958 7.592921 0.000000 44 H 5.556146 4.165025 9.356893 0.000000 45 H 11.634944 9.349098 2.297760 10.327146 0.000000 46 H 8.420654 7.811965 4.764489 7.317469 4.293871 47 H 13.172280 11.218721 4.718797 11.484648 2.456188 48 H 10.454772 9.996525 6.316754 8.892952 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622942953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201502354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2702 1947. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3431 482. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000360 -0.000002685 -0.000001740 2 9 0.000000254 -0.000001810 -0.000000388 3 9 -0.000000187 0.000001449 0.000000097 4 8 -0.000000178 0.000001267 0.000000459 5 7 0.000000056 -0.000000708 0.000002484 6 7 -0.000000019 -0.000000321 -0.000001220 7 7 0.000000010 0.000000412 0.000003097 8 7 0.000000131 -0.000000684 0.000004312 9 7 -0.000000231 0.000001613 -0.000000073 10 6 -0.000000006 0.000000153 0.000000068 11 6 0.000000028 -0.000000308 -0.000001409 12 6 0.000000159 -0.000001072 0.000001109 13 6 -0.000000045 0.000000471 0.000000089 14 6 -0.000000139 0.000000898 -0.000002424 15 6 0.000000154 -0.000000913 -0.000001449 16 6 0.000000067 -0.000000492 -0.000000206 17 6 -0.000000262 0.000001804 0.000000291 18 6 0.000000157 -0.000001128 -0.000001298 19 6 -0.000000002 -0.000000210 -0.000000183 20 6 -0.000000278 0.000002156 0.000000328 21 6 0.000000184 -0.000001306 0.000003121 22 6 0.000000318 -0.000002485 -0.000001533 23 6 -0.000000165 0.000001126 0.000000106 24 6 0.000000086 -0.000000562 -0.000001019 25 6 -0.000000038 0.000000416 0.000004190 26 6 0.000000161 -0.000001316 -0.000001344 27 6 -0.000000128 0.000000748 -0.000000479 28 6 0.000000080 -0.000000746 -0.000001080 29 6 -0.000000167 0.000001316 -0.000000242 30 6 -0.000000076 0.000000582 -0.000000570 31 6 -0.000000130 0.000001165 -0.000000295 32 1 0.000000130 -0.000001091 -0.000001732 33 1 0.000000157 -0.000001136 0.000001236 34 1 0.000000285 -0.000001999 0.000000759 35 1 -0.000000249 0.000001676 -0.000002099 36 1 -0.000000190 0.000001339 -0.000002421 37 1 -0.000000098 0.000000542 -0.000003448 38 1 -0.000000175 0.000001386 0.000001442 39 1 -0.000000347 0.000002588 0.000000500 40 1 0.000000140 -0.000001001 -0.000000352 41 1 -0.000000433 0.000003195 0.000000513 42 1 0.000000339 -0.000002251 0.000002733 43 1 0.000000440 -0.000003336 -0.000001681 44 1 -0.000000127 0.000001229 0.000004970 45 1 0.000000300 -0.000002274 -0.000001821 46 1 -0.000000186 0.000001290 -0.000000252 47 1 0.000000176 -0.000001289 -0.000001342 48 1 -0.000000317 0.000002303 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000029 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 29 57 65 95 101 102 112 DE= 3.00D-11 DEPred=-4.79D-11 R=-6.26D-01 Trust test=-6.26D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00191 0.00282 0.00363 0.00462 Eigenvalues --- 0.00576 0.00989 0.01151 0.01506 0.01659 Eigenvalues --- 0.01736 0.01865 0.01941 0.02063 0.02091 Eigenvalues --- 0.02099 0.02151 0.02173 0.02184 0.02192 Eigenvalues --- 0.02209 0.02217 0.02228 0.02240 0.02257 Eigenvalues --- 0.02276 0.02283 0.02330 0.02394 0.02459 Eigenvalues --- 0.02525 0.02798 0.02914 0.03883 0.04395 Eigenvalues --- 0.04970 0.05214 0.05525 0.05585 0.05626 Eigenvalues --- 0.05703 0.05800 0.06475 0.06652 0.06991 Eigenvalues --- 0.07860 0.08322 0.08402 0.09329 0.12235 Eigenvalues --- 0.12942 0.14464 0.15072 0.15423 0.15748 Eigenvalues --- 0.15970 0.15985 0.15994 0.16004 0.16015 Eigenvalues --- 0.16033 0.16094 0.16124 0.16367 0.16671 Eigenvalues --- 0.17523 0.19153 0.20209 0.21258 0.21871 Eigenvalues --- 0.22191 0.22659 0.22765 0.23269 0.23934 Eigenvalues --- 0.24082 0.24273 0.24532 0.24892 0.24973 Eigenvalues --- 0.25212 0.25513 0.25675 0.26490 0.27401 Eigenvalues --- 0.28159 0.29339 0.29876 0.31652 0.32368 Eigenvalues --- 0.32615 0.33531 0.33901 0.34432 0.34534 Eigenvalues --- 0.34577 0.34667 0.34755 0.34896 0.35171 Eigenvalues --- 0.35427 0.35500 0.35535 0.35563 0.35660 Eigenvalues --- 0.35720 0.35855 0.36011 0.36058 0.36434 Eigenvalues --- 0.37122 0.40085 0.41891 0.42190 0.42648 Eigenvalues --- 0.42959 0.43677 0.44429 0.45882 0.46108 Eigenvalues --- 0.46599 0.47010 0.47343 0.47606 0.47870 Eigenvalues --- 0.48136 0.49450 0.49496 0.50475 0.51176 Eigenvalues --- 0.52738 0.53706 0.54842 0.55775 0.61391 Eigenvalues --- 0.63498 0.66616 1.28414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.24409094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67116 0.32884 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 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0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 0.00000 2.06852 A61 2.08456 0.00000 -0.00000 0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 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-0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92870 -0.00000 -0.00002 -0.00000 -0.00002 -2.92872 D90 0.21461 -0.00000 -0.00002 -0.00000 -0.00002 0.21459 D91 0.22799 -0.00000 -0.00002 -0.00000 -0.00002 0.22797 D92 -2.91189 -0.00000 -0.00002 -0.00000 -0.00002 -2.91191 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 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 0.000014 0.000004 NO Predicted change in Energy=-9.279686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710321 2.595253 2 9 0 -3.549840 -0.978271 1.772315 3 9 0 -6.993176 -0.952008 -1.392061 4 8 0 -0.814879 0.230123 -1.271332 5 7 0 -2.110119 2.017346 0.699261 6 7 0 1.553253 -1.056710 0.251088 7 7 0 -1.842831 2.724450 -0.423153 8 7 0 -3.649948 3.570787 0.627776 9 7 0 8.624551 1.003979 -1.667038 10 6 0 -1.512284 -0.225090 -0.138758 11 6 0 -0.879971 -1.585512 0.283926 12 6 0 -1.358439 0.815103 0.998574 13 6 0 -2.998291 -0.432516 -0.467529 14 6 0 -0.816994 -2.562777 -0.894352 15 6 0 0.486862 -1.414893 0.895935 16 6 0 -3.943200 -0.794331 0.490840 17 6 0 -3.470590 -0.256761 -1.768121 18 6 0 2.655287 -0.987984 1.077173 19 6 0 -5.286949 -0.974766 0.214087 20 6 0 -4.810327 -0.427845 -2.099021 21 6 0 -3.193802 2.528143 1.301911 22 6 0 2.412471 -1.306128 2.384751 23 6 0 -5.696811 -0.783864 -1.096161 24 6 0 3.949636 -0.574728 0.501318 25 6 0 -2.793066 3.643557 -0.419520 26 6 0 5.148113 -0.723098 1.210049 27 6 0 3.983994 -0.018798 -0.783160 28 6 0 6.352229 -0.316795 0.657996 29 6 0 5.183033 0.388973 -1.346175 30 6 0 6.372927 0.242749 -0.624805 31 6 0 7.618205 0.663573 -1.201738 32 1 0 -1.533996 -2.002958 1.054630 33 1 0 -0.303036 1.077069 1.095232 34 1 0 -1.721748 0.427225 1.949174 35 1 0 -0.154812 -2.176416 -1.669811 36 1 0 -1.811690 -2.712796 -1.320766 37 1 0 -0.436240 -3.529549 -0.556761 38 1 0 -1.005261 1.178585 -1.369869 39 1 0 -2.756044 0.015014 -2.535245 40 1 0 -5.984593 -1.252116 0.993824 41 1 0 -5.164886 -0.289017 -3.112979 42 1 0 -3.601876 2.117685 2.214141 43 1 0 3.096824 -1.312773 3.220012 44 1 0 -2.862584 4.390576 -1.196848 45 1 0 5.149720 -1.170866 2.197689 46 1 0 3.056710 0.090652 -1.332921 47 1 0 7.276202 -0.436290 1.212130 48 1 0 5.202004 0.821203 -2.340186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071054 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325584 8.703583 3.095441 4.803226 7 N 5.961674 4.630777 6.401654 2.828030 1.353237 8 N 7.154706 4.691899 5.976001 4.775380 2.188460 9 N 9.349834 12.805244 15.742138 9.479361 11.038996 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661403 2.935490 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134032 6.402149 2.818228 5.018895 15 C 1.745966 4.153751 7.835826 3.016232 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362908 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243951 9.959480 4.363636 5.646585 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937419 3.555697 5.814137 4.190674 1.341071 22 C 1.716224 6.002643 10.141790 5.113003 5.860049 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617114 11.111812 5.146910 6.593836 25 C 7.096614 5.170893 6.301268 4.036129 2.088695 26 C 4.708263 8.719842 12.419109 6.528642 7.775145 27 C 4.968187 8.013096 11.033581 4.830058 6.594063 28 C 6.082093 9.986502 13.516881 7.442370 8.778454 29 C 6.286816 9.373228 12.249914 6.000482 7.747611 30 C 6.761084 10.280972 13.441311 7.216836 8.767235 31 C 8.192488 11.673297 14.701659 8.444503 10.004338 32 H 2.777005 2.372485 6.073996 3.303616 4.076892 33 H 3.338428 3.901871 7.420361 2.565136 2.075202 34 H 3.336910 2.312708 6.391721 3.351554 2.059514 35 H 4.386454 4.980963 6.952664 2.527035 5.198400 36 H 4.789858 3.949290 5.472957 3.107547 5.152069 37 H 3.830229 4.650604 7.094706 3.845661 5.928533 38 H 5.213115 4.582601 6.355710 0.972386 2.491091 39 H 6.453395 4.491303 4.493917 2.326343 3.858573 40 H 6.945155 2.570809 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814307 3.127756 5.824828 4.845488 2.128442 43 H 2.453391 6.810717 11.099976 6.152570 6.675038 44 H 8.044165 6.173554 6.755968 4.637673 3.129481 45 H 4.442692 8.712082 12.664285 7.040832 8.069402 46 H 4.894770 7.377777 10.104001 3.874590 5.876907 47 H 6.784172 10.854066 14.514232 8.489835 9.715266 48 H 7.107574 9.835932 12.359840 6.139602 8.008505 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973444 2.255307 0.000000 9 N 7.611104 10.680513 12.748255 0.000000 10 C 3.200170 2.981598 4.423331 10.324809 0.000000 11 C 2.490238 4.472453 5.863312 10.042294 1.558599 12 C 3.541239 2.429310 3.603095 10.334470 1.548933 13 C 4.650009 3.362066 4.201283 11.772544 1.536012 14 C 3.032877 5.406398 6.925540 10.122330 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546136 16 C 5.507933 4.198660 4.377099 12.877839 2.574836 17 C 5.473219 3.653239 4.519139 12.161090 2.547703 18 C 1.378992 6.022144 7.793609 6.865182 4.407850 19 C 6.840793 5.094332 4.849017 14.176879 3.864532 20 C 6.812755 4.642361 4.977042 13.517865 3.841982 21 C 6.040690 2.199888 1.322736 12.280522 3.533175 22 C 2.313651 6.499037 7.976476 7.768109 4.789618 23 C 7.379224 5.254937 5.111222 14.443811 4.328870 24 C 2.457148 6.729926 8.657653 5.389704 5.510401 25 C 6.436825 1.322013 1.355127 11.784976 4.084808 26 C 3.735495 7.964059 9.807261 4.831774 6.813823 27 C 2.838210 6.450342 8.552948 4.833434 5.537769 28 C 4.872701 8.807784 10.731157 3.509084 7.905301 29 C 4.220966 7.461179 9.593850 3.510731 6.830973 30 C 5.068041 8.584765 10.634980 2.595290 7.914017 31 C 6.469445 9.714145 11.780079 1.159790 9.235013 32 H 3.327487 4.962621 5.977130 10.938246 2.141369 33 H 2.951508 2.718516 4.199877 9.345442 2.163476 34 H 3.976328 3.304518 3.917400 10.975224 2.197464 35 H 2.803762 5.331233 7.108109 9.337673 2.827459 36 H 4.066471 5.510928 6.830770 11.083747 2.770464 37 H 3.275001 6.411618 7.883261 10.192327 3.500292 38 H 3.764312 1.996871 4.087491 9.635978 1.934687 39 H 5.242355 3.554706 4.842240 11.456430 2.710672 40 H 7.576871 5.913974 5.370750 15.019895 4.726423 41 H 7.552463 5.229933 5.584476 13.925199 4.710794 42 H 6.364410 3.227649 2.151829 12.875924 3.923152 43 H 3.355993 7.346564 8.722830 7.733457 5.805882 44 H 7.160242 2.101066 2.149709 11.985174 4.924149 45 H 4.091070 8.422474 10.118401 5.633872 7.122904 46 H 2.466964 5.636494 7.806082 5.652138 4.733014 47 H 5.836152 9.788830 11.652420 3.490276 8.894211 48 H 4.853313 7.545003 9.732731 3.492902 7.143016 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849587 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400830 5.887070 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871438 5.830568 20 C 4.739866 4.801618 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543223 6.178596 4.770863 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527209 24 C 4.939033 5.509498 7.016593 5.349860 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159485 6.689246 8.322416 6.587521 4.722765 27 C 5.220290 5.693116 7.001649 5.434490 4.122908 28 C 7.352162 7.800743 9.418727 7.671505 5.972015 29 C 6.581477 6.962061 8.269276 6.702037 5.507722 30 C 7.534777 7.920668 9.396832 7.722603 6.301284 31 C 8.915412 9.243618 10.698152 9.036393 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062788 35 H 2.166128 4.185473 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164521 5.067023 3.424223 5.655716 6.474243 41 H 5.619641 5.710778 3.422446 5.384836 7.020061 42 H 4.984794 2.864843 3.749559 6.270966 5.561884 43 H 4.950746 5.414057 7.177969 5.814505 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021539 45 H 6.339683 6.909275 8.604570 6.862930 4.847303 46 H 4.573967 5.045220 6.138863 4.715783 3.720024 47 H 8.288874 8.727464 10.410883 8.628965 6.866788 48 H 7.047600 7.361167 8.504322 7.054793 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154203 6.828287 4.223151 4.787207 22 C 6.651571 7.277219 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895898 7.766029 1.475713 9.249705 9.138943 25 C 4.674014 4.182134 7.305875 5.286758 4.844210 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066284 7.523138 2.483068 9.373301 8.901623 28 C 10.307853 10.118173 3.780686 11.666210 11.498527 29 C 9.384187 8.687934 3.762728 10.673084 10.054909 30 C 10.427976 9.922273 4.269928 11.753246 11.299919 31 C 11.775244 11.141327 5.705403 13.085553 12.508585 32 H 2.753707 3.842853 4.310542 3.980998 4.812570 33 H 4.137417 4.473398 3.607831 5.461303 5.725704 34 H 2.924686 4.164681 4.682055 4.205564 5.163172 35 H 4.574981 3.832638 4.105478 5.597487 4.991546 36 H 3.392014 2.997363 5.355275 4.177792 3.849481 37 H 4.569207 4.624479 4.322826 5.536289 5.579585 38 H 3.998265 2.880394 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638280 7.077426 4.050055 5.152032 43 H 7.568296 8.314298 2.211832 8.912771 9.570697 44 H 5.558712 4.721628 8.034114 6.054352 5.274921 45 H 9.259390 9.532731 2.740656 10.625309 10.872733 46 H 7.287526 6.551010 2.670796 8.552484 7.921238 47 H 11.248264 11.153818 4.655689 12.614231 12.531878 48 H 9.708729 8.758034 4.630041 10.943855 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829270 2.538729 9.780062 0.000000 25 C 2.089990 7.711091 5.337755 8.006616 0.000000 26 C 8.953578 3.033742 11.087591 1.400236 9.207904 27 C 7.896530 3.763318 9.716032 1.400044 7.711914 28 C 9.981734 4.413859 12.185014 2.421473 10.024063 29 C 9.042111 4.946634 10.945732 2.421408 8.664246 30 C 10.022852 5.209766 12.122487 2.794416 9.778705 31 C 11.253638 6.621351 13.393874 4.229915 10.857565 32 H 4.831872 4.222487 4.841602 5.693524 5.970050 33 H 3.241121 3.836204 6.112126 4.600694 3.883501 34 H 2.645704 4.503999 5.151886 5.938417 4.135604 35 H 6.340305 4.877276 5.742997 4.911792 6.511197 36 H 6.021305 5.792504 4.343431 6.409696 6.494503 37 H 6.910459 4.659533 5.958468 5.393181 7.551616 38 H 3.708023 5.652598 5.092815 5.579109 3.189906 39 H 4.607735 7.257088 3.370056 7.384759 4.200475 40 H 4.708906 8.511656 2.161045 9.969470 6.012570 41 H 5.595786 9.416788 2.143682 9.809143 5.324039 42 H 1.080353 6.922714 4.875021 8.198060 3.149385 43 H 7.616018 1.079835 9.810051 2.943348 8.514822 44 H 3.134033 8.550234 5.900662 8.599091 1.080329 45 H 9.170575 2.746965 11.342241 2.161771 9.649678 46 H 7.207815 4.023323 8.800281 2.145806 6.904876 47 H 10.881954 5.078143 13.181353 3.404476 10.986246 48 H 9.309570 5.884902 11.086388 3.404585 8.693434 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074219 7.523541 8.389466 33 H 5.741847 4.807068 6.813705 6.044079 6.944285 34 H 7.004608 6.341930 8.210347 7.650933 8.496067 35 H 6.206992 4.750914 7.156708 5.931151 7.039587 36 H 7.668297 6.413783 8.735325 7.651651 8.729695 37 H 6.494827 5.649345 7.607939 6.895956 7.784576 38 H 6.938039 5.164360 7.776957 6.238512 7.474528 39 H 8.777684 6.964127 9.657511 8.036335 9.329510 40 H 11.147366 10.200563 12.376784 11.527560 12.552406 41 H 11.190842 9.444739 12.118786 10.519539 11.815029 42 H 9.254218 8.431714 10.364964 9.635295 10.539055 43 H 2.931801 4.299631 4.260699 5.300780 5.285368 44 H 9.803779 8.154100 10.512496 8.987051 10.140334 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257911 3.317149 0.000000 34 H 9.859960 2.596392 1.778836 0.000000 35 H 8.288813 3.058564 4.272305 4.725599 0.000000 36 H 10.016833 2.494692 4.740903 4.534350 1.776170 37 H 9.103425 2.476313 4.895686 4.856779 1.774556 38 H 8.640466 4.034845 2.565180 3.477635 3.474084 39 H 10.479690 4.295674 4.508389 4.620574 3.509665 40 H 13.911379 4.513898 6.141293 4.680249 6.475772 41 H 12.960235 5.787048 6.573646 6.163895 5.544894 42 H 11.818328 4.753976 3.635545 2.542193 6.738444 43 H 6.625760 5.158462 4.667449 5.278376 5.935435 44 H 11.123736 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831619 6.000097 7.059229 6.641291 46 H 4.599204 5.581952 4.261084 5.806814 3.945499 47 H 2.674588 8.949796 7.729733 9.069289 8.158039 48 H 2.675619 8.054463 6.494077 8.154273 6.174999 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131727 4.675448 2.403589 0.000000 40 H 4.990395 6.194775 6.024044 4.948079 0.000000 41 H 4.508953 6.276575 4.742866 2.495743 4.297129 42 H 6.247710 7.042045 4.524317 5.262445 4.303728 43 H 6.831708 5.626780 6.640856 8.315171 9.350494 44 H 7.181757 8.308143 3.714360 4.576920 6.810724 45 H 7.950993 6.659829 7.492074 9.290214 11.199501 46 H 5.617899 5.090086 4.205302 5.936279 9.431963 47 H 9.705041 8.495822 8.823671 10.718790 13.287661 48 H 7.919614 7.341624 6.292804 8.001158 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459957 7.592917 0.000000 44 H 5.556145 4.165025 9.356890 0.000000 45 H 11.634945 9.349078 2.297752 10.327126 0.000000 46 H 8.420653 7.811995 4.764495 7.317506 4.293871 47 H 13.172279 11.218708 4.718794 11.484633 2.456187 48 H 10.454770 9.996553 6.316759 8.892988 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621963742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200523188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1408 430. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000335 -0.000002688 -0.000001763 2 9 0.000000224 -0.000001800 -0.000000463 3 9 -0.000000218 0.000001442 0.000000090 4 8 -0.000000152 0.000001271 0.000000419 5 7 0.000000242 -0.000000740 0.000002369 6 7 0.000000183 -0.000000255 -0.000001188 7 7 -0.000000121 0.000000411 0.000003193 8 7 0.000000089 -0.000000509 0.000004161 9 7 -0.000000252 0.000001612 -0.000000044 10 6 -0.000000023 0.000000131 0.000000090 11 6 0.000000044 -0.000000311 -0.000001400 12 6 0.000000123 -0.000000978 0.000001124 13 6 -0.000000086 0.000000471 0.000000065 14 6 -0.000000136 0.000000885 -0.000002408 15 6 0.000000015 -0.000000971 -0.000001359 16 6 0.000000078 -0.000000519 -0.000000078 17 6 -0.000000256 0.000001804 0.000000295 18 6 0.000000200 -0.000001151 -0.000001258 19 6 0.000000040 -0.000000199 -0.000000162 20 6 -0.000000295 0.000002151 0.000000325 21 6 0.000000230 -0.000001394 0.000003115 22 6 0.000000355 -0.000002443 -0.000001693 23 6 -0.000000122 0.000001145 0.000000070 24 6 -0.000000006 -0.000000563 -0.000001075 25 6 -0.000000017 0.000000377 0.000004235 26 6 0.000000092 -0.000001335 -0.000001405 27 6 -0.000000118 0.000000741 -0.000000361 28 6 0.000000111 -0.000000845 -0.000000977 29 6 -0.000000384 0.000001369 -0.000000287 30 6 -0.000000170 0.000000528 -0.000000450 31 6 0.000000112 0.000001244 -0.000000454 32 1 0.000000131 -0.000001087 -0.000001745 33 1 0.000000167 -0.000001150 0.000001240 34 1 0.000000279 -0.000002021 0.000000782 35 1 -0.000000233 0.000001690 -0.000002121 36 1 -0.000000204 0.000001337 -0.000002427 37 1 -0.000000097 0.000000549 -0.000003446 38 1 -0.000000181 0.000001383 0.000001451 39 1 -0.000000347 0.000002576 0.000000490 40 1 0.000000127 -0.000000995 -0.000000350 41 1 -0.000000427 0.000003186 0.000000521 42 1 0.000000303 -0.000002278 0.000002814 43 1 0.000000429 -0.000003337 -0.000001681 44 1 -0.000000135 0.000001207 0.000004991 45 1 0.000000319 -0.000002348 -0.000001840 46 1 -0.000000151 0.000001363 -0.000000217 47 1 0.000000201 -0.000001352 -0.000001388 48 1 -0.000000298 0.000002394 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000070 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 29 57 95 101 102 113 DE= 1.82D-12 DEPred=-9.28D-12 R=-1.96D-01 Trust test=-1.96D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00233 0.00323 0.00386 0.00482 Eigenvalues --- 0.00576 0.00996 0.01159 0.01498 0.01651 Eigenvalues --- 0.01711 0.01856 0.01936 0.02038 0.02095 Eigenvalues --- 0.02098 0.02151 0.02172 0.02183 0.02192 Eigenvalues --- 0.02211 0.02217 0.02224 0.02241 0.02258 Eigenvalues --- 0.02276 0.02281 0.02309 0.02400 0.02464 Eigenvalues --- 0.02525 0.02794 0.02909 0.03890 0.04354 Eigenvalues --- 0.04944 0.05050 0.05405 0.05551 0.05597 Eigenvalues --- 0.05703 0.05761 0.06415 0.06604 0.07009 Eigenvalues --- 0.07711 0.08190 0.08438 0.09322 0.11995 Eigenvalues --- 0.13031 0.13510 0.15070 0.15410 0.15700 Eigenvalues --- 0.15919 0.15991 0.15992 0.16002 0.16011 Eigenvalues --- 0.16016 0.16078 0.16126 0.16326 0.16535 Eigenvalues --- 0.17538 0.19042 0.20462 0.21070 0.21869 Eigenvalues --- 0.22165 0.22569 0.22780 0.23021 0.23829 Eigenvalues --- 0.24107 0.24244 0.24561 0.24856 0.24966 Eigenvalues --- 0.25178 0.25373 0.25555 0.26137 0.27171 Eigenvalues --- 0.27878 0.29246 0.29497 0.31126 0.32312 Eigenvalues --- 0.32540 0.32942 0.33827 0.34402 0.34503 Eigenvalues --- 0.34630 0.34667 0.34773 0.34938 0.35095 Eigenvalues --- 0.35342 0.35499 0.35546 0.35568 0.35652 Eigenvalues --- 0.35720 0.35796 0.35952 0.36056 0.36336 Eigenvalues --- 0.37111 0.39537 0.41828 0.42221 0.42597 Eigenvalues --- 0.43070 0.43598 0.44193 0.45507 0.45940 Eigenvalues --- 0.46277 0.46662 0.47182 0.47637 0.47866 Eigenvalues --- 0.48164 0.48627 0.49432 0.50505 0.51221 Eigenvalues --- 0.52602 0.53727 0.54922 0.55728 0.60622 Eigenvalues --- 0.63548 0.66817 1.28330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.28310590D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56988283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12353 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.771904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710357 2.595254 2 9 0 -3.549833 -0.978219 1.772335 3 9 0 -6.993185 -0.952008 -1.392024 4 8 0 -0.814880 0.230089 -1.271350 5 7 0 -2.110087 2.017353 0.699222 6 7 0 1.553245 -1.056715 0.251095 7 7 0 -1.842803 2.724434 -0.423207 8 7 0 -3.649910 3.570797 0.627715 9 7 0 8.624527 1.004050 -1.667009 10 6 0 -1.512281 -0.225103 -0.138766 11 6 0 -0.879978 -1.585524 0.283934 12 6 0 -1.358416 0.815107 0.998548 13 6 0 -2.998291 -0.432521 -0.467524 14 6 0 -0.817009 -2.562804 -0.894332 15 6 0 0.486857 -1.414909 0.895941 16 6 0 -3.943198 -0.794307 0.490858 17 6 0 -3.470595 -0.256794 -1.768117 18 6 0 2.655281 -0.987999 1.077178 19 6 0 -5.286950 -0.974740 0.214116 20 6 0 -4.810335 -0.427877 -2.099007 21 6 0 -3.193767 2.528163 1.301867 22 6 0 2.412470 -1.306159 2.384752 23 6 0 -5.696816 -0.783867 -1.096134 24 6 0 3.949626 -0.574727 0.501326 25 6 0 -2.793031 3.643547 -0.419585 26 6 0 5.148118 -0.723202 1.210009 27 6 0 3.983964 -0.018672 -0.783097 28 6 0 6.352230 -0.316880 0.657962 29 6 0 5.182999 0.389119 -1.346106 30 6 0 6.372909 0.242789 -0.624784 31 6 0 7.618184 0.663632 -1.201712 32 1 0 -1.534006 -2.002957 1.054643 33 1 0 -0.303009 1.077064 1.095189 34 1 0 -1.721718 0.427249 1.949159 35 1 0 -0.154834 -2.176450 -1.669801 36 1 0 -1.811708 -2.712831 -1.320737 37 1 0 -0.436249 -3.529570 -0.556733 38 1 0 -1.005253 1.178551 -1.369902 39 1 0 -2.756052 0.014958 -2.535253 40 1 0 -5.984592 -1.252065 0.993864 41 1 0 -5.164897 -0.289072 -3.112967 42 1 0 -3.601839 2.117721 2.214105 43 1 0 3.096826 -1.312807 3.220011 44 1 0 -2.862550 4.390554 -1.196925 45 1 0 5.149737 -1.171071 2.197603 46 1 0 3.056667 0.090857 -1.332822 47 1 0 7.276216 -0.436458 1.212057 48 1 0 5.201956 0.821447 -2.340076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749409 4.676594 0.000000 4 O 4.603202 4.266615 6.291531 0.000000 5 N 5.071082 3.492548 6.085643 2.958890 0.000000 6 N 2.560267 5.325574 8.703578 3.095435 4.803198 7 N 5.961704 4.630766 6.401662 2.828026 1.353237 8 N 7.154734 4.691878 5.976002 4.775372 2.188460 9 N 9.349833 12.805215 15.742132 9.479344 11.038921 10 C 3.851543 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116454 6.370360 2.391568 3.829668 12 C 3.661429 2.935485 6.370883 2.406267 1.449138 13 C 5.012199 2.370433 4.133249 2.419189 2.855185 14 C 3.922255 4.134048 6.402149 2.818226 5.018894 15 C 1.745966 4.153749 7.835821 3.016237 4.308507 16 C 5.231402 1.353050 3.587831 3.733784 3.362907 17 C 6.247534 3.614075 3.610181 2.745297 3.620841 18 C 2.535068 6.243940 9.959476 4.363639 5.646568 19 C 6.538400 2.333589 2.343382 4.863912 4.390946 20 C 7.394972 4.108409 2.353587 4.132988 4.593535 21 C 5.937445 3.555677 5.814139 4.190668 1.341071 22 C 1.716224 6.002638 10.141785 5.113016 5.860057 23 C 7.493168 3.588235 1.340296 4.989200 4.892316 24 C 3.982658 7.617096 11.111806 5.146905 6.593798 25 C 7.096644 5.170878 6.301274 4.036122 2.088695 26 C 4.708264 8.719839 12.419105 6.528648 7.775158 27 C 4.968180 8.013056 11.033572 4.830028 6.593946 28 C 6.082094 9.986494 13.516876 7.442371 8.778449 29 C 6.286810 9.373187 12.249905 6.000452 7.747491 30 C 6.761081 10.280946 13.441305 7.216822 8.767172 31 C 8.192486 11.673270 14.701653 8.444488 10.004268 32 H 2.777003 2.372494 6.073986 3.303616 4.076896 33 H 3.338465 3.901869 7.420365 2.565129 2.075203 34 H 3.336930 2.312706 6.391730 3.351553 2.059515 35 H 4.386450 4.980971 6.952658 2.527025 5.198391 36 H 4.789845 3.949310 5.472959 3.107552 5.152077 37 H 3.830203 4.650630 7.094712 3.845657 5.928534 38 H 5.213139 4.582597 6.355714 0.972386 2.491088 39 H 6.453401 4.491303 4.493917 2.326345 3.858585 40 H 6.945152 2.570810 2.607634 5.835572 5.078159 41 H 8.347627 5.191294 2.596876 4.752234 5.402244 42 H 5.814328 3.127732 5.824830 4.845482 2.128442 43 H 2.453392 6.810711 11.099971 6.152584 6.675049 44 H 8.044196 6.173539 6.755974 4.637668 3.129482 45 H 4.442697 8.712094 12.664280 7.040849 8.069464 46 H 4.894760 7.377721 10.103989 3.874537 5.876728 47 H 6.784175 10.854066 14.514229 8.489843 9.715291 48 H 7.107567 9.835879 12.359830 6.139559 8.008339 6 7 8 9 10 6 N 0.000000 7 N 5.126881 0.000000 8 N 6.973416 2.255305 0.000000 9 N 7.611105 10.680438 12.748167 0.000000 10 C 3.200159 2.981596 4.423325 10.324787 0.000000 11 C 2.490239 4.472451 5.863306 10.042295 1.558599 12 C 3.541211 2.429310 3.603094 10.334412 1.548933 13 C 4.650001 3.362065 4.201275 11.772528 1.536011 14 C 3.032888 5.406394 6.925533 10.122356 2.553258 15 C 1.296654 4.929667 6.483984 8.868019 2.546136 16 C 5.507924 4.198656 4.377086 12.877818 2.574836 17 C 5.473213 3.653247 4.519139 12.161083 2.547702 18 C 1.378992 6.022132 7.793592 6.865182 4.407846 19 C 6.840786 5.094332 4.849007 14.176863 3.864532 20 C 6.812750 4.642372 4.977047 13.517861 3.841981 21 C 6.040662 2.199888 1.322737 12.280441 3.533170 22 C 2.313651 6.499051 7.976486 7.768107 4.789624 23 C 7.379218 5.254943 5.111221 14.443803 4.328869 24 C 2.457147 6.729893 8.657615 5.389705 5.510389 25 C 6.436800 1.322012 1.355127 11.784891 4.084805 26 C 3.735486 7.964079 9.807282 4.831776 6.813825 27 C 2.838218 6.450222 8.552819 4.833435 5.537733 28 C 4.872695 8.807785 10.731158 3.509085 7.905298 29 C 4.220972 7.461054 9.593712 3.510732 6.830937 30 C 5.068041 8.584702 10.634909 2.595291 7.913998 31 C 6.469446 9.714075 11.779998 1.159790 9.234993 32 H 3.327489 4.962622 5.977127 10.938249 2.141369 33 H 2.951471 2.718514 4.199879 9.345372 2.163474 34 H 3.976299 3.304518 3.917401 10.975162 2.197466 35 H 2.803780 5.331219 7.108093 9.337707 2.827452 36 H 4.066483 5.510932 6.830771 11.083777 2.770470 37 H 3.275010 6.411614 7.883257 10.192355 3.500292 38 H 3.764300 1.996866 4.087483 9.635943 1.934687 39 H 5.242352 3.554718 4.842245 11.456428 2.710672 40 H 7.576863 5.913971 5.370736 15.019876 4.726423 41 H 7.552458 5.229946 5.584485 13.925200 4.710793 42 H 6.364380 3.227650 2.151830 12.875843 3.923146 43 H 3.355992 7.346582 8.722845 7.733451 5.805889 44 H 7.160219 2.101067 2.149709 11.985088 4.924146 45 H 4.091055 8.422543 10.118481 5.633875 7.122918 46 H 2.466981 5.636304 7.805886 5.652139 4.732957 47 H 5.836143 9.788863 11.652458 3.490276 8.894216 48 H 4.853323 7.544824 9.732534 3.492902 7.142968 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532106 3.909782 3.078678 0.000000 15 C 1.507282 2.896296 3.869157 2.494555 0.000000 16 C 3.170515 3.086918 1.393640 3.849596 4.491618 17 C 3.561985 3.642075 1.394810 3.622527 4.909161 18 C 3.672102 4.400812 5.887066 4.292279 2.217468 19 C 4.449645 4.387740 2.448794 4.871445 5.830565 20 C 4.739858 4.801624 2.438290 4.685702 6.164753 21 C 4.828274 2.528849 3.454649 6.032430 5.409213 22 C 3.915571 4.543228 6.178597 4.770857 2.436467 23 C 5.074365 5.076035 2.792961 5.197871 6.527204 24 C 4.939033 5.509463 7.016584 5.349871 3.585024 25 C 5.612299 3.474089 4.081514 6.530607 6.170595 26 C 6.159476 6.689253 8.322415 6.587497 4.722759 27 C 5.220298 5.693020 7.001624 5.434549 4.122912 28 C 7.352155 7.800735 9.418723 7.671492 5.972010 29 C 6.581484 6.961967 8.269250 6.702092 5.507725 30 C 7.534777 7.920616 9.396817 7.722625 6.301284 31 C 8.915413 9.243562 10.698137 9.036418 7.718569 32 H 1.093616 2.824086 2.631994 2.150817 2.110657 33 H 2.842605 1.091717 3.462003 4.179835 2.621739 34 H 2.744587 1.089074 2.865169 4.224257 3.062780 35 H 2.166127 4.185464 3.545703 1.090457 2.752225 36 H 2.171154 4.246281 2.708462 1.092591 3.446978 37 H 2.164008 4.705902 4.020414 1.092515 2.726569 38 H 3.223504 2.422059 2.716991 3.776154 3.753194 39 H 3.745532 3.883474 2.129418 3.619028 4.932957 40 H 5.164522 5.067023 3.424223 5.655726 6.474238 41 H 5.619632 5.710785 3.422445 5.384824 7.020055 42 H 4.984788 2.864843 3.749552 6.270962 5.561876 43 H 4.950746 5.414065 7.177971 5.814500 3.496236 44 H 6.468156 4.457167 4.879806 7.254308 7.021539 45 H 6.339666 6.909320 8.604576 6.862874 4.847292 46 H 4.573983 5.045075 6.138826 4.715883 3.720032 47 H 8.288864 8.727479 10.410884 8.628934 6.866782 48 H 7.047613 7.361041 8.504289 7.054875 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627309 6.793874 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755647 1.390561 8.132485 2.424202 0.000000 21 C 3.501169 4.154205 6.828268 4.223144 4.787212 22 C 6.651567 7.277221 1.367455 8.006408 8.546600 23 C 2.365128 2.384414 8.632641 1.386065 1.385038 24 C 7.895885 7.766025 1.475712 9.249694 9.138939 25 C 4.674006 4.182139 7.305862 5.286755 4.844220 26 C 9.119992 9.130662 2.510377 10.485501 10.497979 27 C 8.066255 7.523126 2.483066 9.373278 8.901615 28 C 10.307847 10.118170 3.780684 11.666204 11.498524 29 C 9.384157 8.687922 3.762727 10.673061 10.054902 30 C 10.427958 9.922266 4.269926 11.753232 11.299914 31 C 11.775226 11.141321 5.705403 13.085539 12.508581 32 H 2.753706 3.842842 4.310543 3.980993 4.812557 33 H 4.137417 4.473399 3.607809 5.461305 5.725707 34 H 2.924690 4.164688 4.682030 4.205571 5.163180 35 H 4.574983 3.832625 4.105491 5.597487 4.991534 36 H 3.392029 2.997361 5.355281 4.177804 3.849478 37 H 4.569223 4.624475 4.322825 5.536304 5.579581 38 H 3.998264 2.880399 4.907306 5.047643 4.194145 39 H 3.349861 1.083013 6.583169 3.865744 2.146274 40 H 2.151708 3.865137 8.644310 1.082414 3.409401 41 H 3.838667 2.163405 8.899495 3.399193 1.083096 42 H 3.400885 4.638280 7.077404 4.050046 5.152035 43 H 7.568293 8.314301 2.211830 8.912766 9.570696 44 H 5.558704 4.721633 8.034104 6.054348 5.274931 45 H 9.259396 9.532732 2.740653 10.625310 10.872729 46 H 7.287485 6.550992 2.670794 8.552453 7.921227 47 H 11.248264 11.153819 4.655688 12.614229 12.531876 48 H 9.708691 8.758018 4.630039 10.943826 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794289 8.840243 0.000000 24 C 7.829231 2.538727 9.780055 0.000000 25 C 2.089992 7.711105 5.337760 8.006581 0.000000 26 C 8.953595 3.033748 11.087587 1.400235 9.207927 27 C 7.896409 3.763307 9.716019 1.400043 7.711787 28 C 9.981731 4.413863 12.185010 2.421472 10.024066 29 C 9.041984 4.946625 10.945719 2.421407 8.664110 30 C 10.022785 5.209762 12.122478 2.794416 9.778636 31 C 11.253563 6.621348 13.393866 4.229916 10.857487 32 H 4.831870 4.222486 4.841592 5.693524 5.970050 33 H 3.241125 3.836215 6.112129 4.600651 3.883502 34 H 2.645705 4.503994 5.151894 5.938377 4.135605 35 H 6.340292 4.877279 5.742991 4.911812 6.511182 36 H 6.021308 5.792499 4.343434 6.409709 6.494506 37 H 6.910458 4.659517 5.958474 5.393189 7.551612 38 H 3.708017 5.652614 5.092818 5.579096 3.189899 39 H 4.607741 7.257094 3.370056 7.384759 4.200485 40 H 4.708895 8.511648 2.161045 9.969457 6.012563 41 H 5.595795 9.416787 2.143682 9.809141 5.324053 42 H 1.080353 6.922715 4.875021 8.198019 3.149387 43 H 7.616028 1.079835 9.810047 2.943344 8.514841 44 H 3.134034 8.550251 5.900666 8.599059 1.080329 45 H 9.170646 2.746981 11.342238 2.161770 9.649756 46 H 7.207633 4.023307 8.800263 2.145805 6.904678 47 H 10.881985 5.078151 13.181351 3.404476 10.986284 48 H 9.309392 5.884890 11.086372 3.404585 8.693236 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720340 3.721335 2.454063 2.454859 1.435501 32 H 6.805343 6.145134 8.074214 7.523548 8.389467 33 H 5.741857 4.806947 6.813696 6.043962 6.944221 34 H 7.004608 6.341836 8.210333 7.650839 8.496011 35 H 6.206974 4.750989 7.156701 5.931221 7.039617 36 H 7.668276 6.413841 8.735314 7.651709 8.729719 37 H 6.494785 5.649419 7.607912 6.896027 7.784598 38 H 6.938053 5.164298 7.776960 6.238448 7.474499 39 H 8.777686 6.964122 9.657513 8.036330 9.329509 40 H 11.147361 10.200537 12.376777 11.527534 12.552388 41 H 11.190839 9.444738 12.118783 10.519539 11.815029 42 H 9.254231 8.431595 10.364958 9.635172 10.538987 43 H 2.931815 4.299613 4.260707 5.300763 5.285362 44 H 9.803807 8.153973 10.512503 8.986912 10.140266 45 H 1.084404 3.401710 2.132165 3.872102 3.385413 46 H 3.391585 1.083547 3.871719 2.147190 3.394387 47 H 2.147331 3.872223 1.084006 3.406954 2.156693 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257844 3.317156 0.000000 34 H 9.859900 2.596400 1.778836 0.000000 35 H 8.288847 3.058563 4.272292 4.725594 0.000000 36 H 10.016862 2.494688 4.740904 4.534359 1.776170 37 H 9.103452 2.476318 4.895679 4.856783 1.774556 38 H 8.640434 4.034846 2.565174 3.477634 3.474073 39 H 10.479689 4.295664 4.508392 4.620582 3.509646 40 H 13.911361 4.513895 6.141294 4.680254 6.475776 41 H 12.960236 5.787032 6.573649 6.163904 5.544877 42 H 11.818252 4.753974 3.635549 2.542193 6.738432 43 H 6.625754 5.158462 4.667464 5.278374 5.935438 44 H 11.123657 6.907356 4.773286 5.187208 7.119050 45 H 4.584180 6.831604 6.000156 7.059268 6.641241 46 H 4.599207 5.581964 4.260899 5.806679 3.945627 47 H 2.674588 8.949788 7.729752 9.069296 8.158013 48 H 2.675619 8.054474 6.493922 8.154151 6.175099 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974372 4.811592 0.000000 39 H 3.131720 4.675437 2.403599 0.000000 40 H 4.990409 6.194795 6.024043 4.948079 0.000000 41 H 4.508944 6.276566 4.742872 2.495741 4.297129 42 H 6.247712 7.042045 4.524312 5.262449 4.303715 43 H 6.831702 5.626762 6.640874 8.315179 9.350485 44 H 7.181759 8.308137 3.714355 4.576931 6.810716 45 H 7.950941 6.659740 7.492111 9.290215 11.199502 46 H 5.617996 5.090214 4.205193 5.936270 9.431928 47 H 9.705013 8.495769 8.823690 10.718793 13.287658 48 H 7.919699 7.341731 6.292710 8.001150 11.855524 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459957 7.592922 0.000000 44 H 5.556160 4.165027 9.356912 0.000000 45 H 11.634938 9.349145 2.297793 10.327209 0.000000 46 H 8.420652 7.811822 4.764470 7.317307 4.293869 47 H 13.172276 11.218735 4.718810 11.484678 2.456190 48 H 10.454772 9.996383 6.316737 8.892782 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7636579719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7215138676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3340 2795. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000002829 -0.000001756 2 9 0.000000133 -0.000001805 -0.000000740 3 9 0.000000026 0.000001381 0.000000160 4 8 -0.000000193 0.000000858 0.000000040 5 7 0.000000015 -0.000001553 0.000002078 6 7 0.000000278 -0.000000343 -0.000001361 7 7 0.000000803 0.000000610 0.000003276 8 7 -0.000000224 -0.000000274 0.000004447 9 7 0.000000114 0.000001788 -0.000000122 10 6 0.000000315 0.000000493 0.000000274 11 6 -0.000000081 -0.000000472 -0.000001004 12 6 0.000000193 -0.000000752 0.000001189 13 6 -0.000000109 0.000000414 -0.000000357 14 6 -0.000000077 0.000000549 -0.000002867 15 6 0.000000164 -0.000000653 -0.000001198 16 6 -0.000000240 -0.000000637 0.000000523 17 6 -0.000000501 0.000001726 0.000000091 18 6 -0.000000520 -0.000001243 -0.000001607 19 6 0.000000592 -0.000000206 0.000000170 20 6 -0.000000188 0.000002227 0.000000343 21 6 0.000000539 -0.000000803 0.000002897 22 6 0.000000501 -0.000002513 -0.000001182 23 6 -0.000000496 0.000001361 -0.000000310 24 6 0.000000238 -0.000000452 -0.000000769 25 6 -0.000000864 -0.000000028 0.000004804 26 6 0.000000723 -0.000001299 -0.000001016 27 6 -0.000000009 0.000001013 -0.000001489 28 6 -0.000000044 -0.000001005 -0.000000437 29 6 -0.000000308 0.000001219 -0.000000166 30 6 0.000000232 0.000000904 -0.000001040 31 6 -0.000001144 0.000000758 -0.000000035 32 1 0.000000261 -0.000000922 -0.000001852 33 1 0.000000080 -0.000001126 0.000001378 34 1 0.000000226 -0.000002085 0.000000751 35 1 -0.000000209 0.000001699 -0.000002127 36 1 -0.000000100 0.000001430 -0.000002327 37 1 -0.000000239 0.000000656 -0.000003361 38 1 -0.000000294 0.000001417 0.000001532 39 1 -0.000000131 0.000002626 0.000000606 40 1 0.000000058 -0.000001048 -0.000000298 41 1 -0.000000511 0.000003195 0.000000424 42 1 0.000000285 -0.000002092 0.000002534 43 1 0.000000511 -0.000003358 -0.000001708 44 1 -0.000000032 0.000001135 0.000004949 45 1 0.000000302 -0.000002265 -0.000001964 46 1 -0.000000001 0.000001298 -0.000000169 47 1 0.000000173 -0.000001338 -0.000001302 48 1 -0.000000403 0.000002343 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004949 RMS 0.000001396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000172 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 41 45 49 55 57 65 79 89 94 95 101 102 114 DE= 3.68D-11 DEPred=-6.77D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00228 0.00282 0.00423 0.00549 Eigenvalues --- 0.00613 0.00999 0.01199 0.01515 0.01675 Eigenvalues --- 0.01735 0.01856 0.01915 0.02059 0.02092 Eigenvalues --- 0.02098 0.02151 0.02174 0.02186 0.02190 Eigenvalues --- 0.02208 0.02216 0.02229 0.02243 0.02260 Eigenvalues --- 0.02276 0.02283 0.02334 0.02385 0.02456 Eigenvalues --- 0.02529 0.02808 0.02891 0.03896 0.04294 Eigenvalues --- 0.04973 0.05200 0.05550 0.05578 0.05612 Eigenvalues --- 0.05702 0.05804 0.06518 0.06626 0.07120 Eigenvalues --- 0.07726 0.08298 0.08342 0.09319 0.12270 Eigenvalues --- 0.13009 0.14452 0.15075 0.15451 0.15748 Eigenvalues --- 0.15966 0.15986 0.15994 0.16004 0.16014 Eigenvalues --- 0.16036 0.16090 0.16127 0.16372 0.16580 Eigenvalues --- 0.17551 0.19227 0.19894 0.21279 0.21865 Eigenvalues --- 0.22224 0.22646 0.22769 0.23260 0.23879 Eigenvalues --- 0.24098 0.24311 0.24497 0.24894 0.24992 Eigenvalues --- 0.25209 0.25500 0.25667 0.26370 0.27349 Eigenvalues --- 0.28099 0.29210 0.29824 0.31367 0.32268 Eigenvalues --- 0.32612 0.33477 0.33909 0.34482 0.34526 Eigenvalues --- 0.34593 0.34666 0.34833 0.34931 0.35206 Eigenvalues --- 0.35441 0.35507 0.35539 0.35581 0.35657 Eigenvalues --- 0.35724 0.35861 0.35993 0.36052 0.36489 Eigenvalues --- 0.37071 0.40047 0.41843 0.42190 0.42648 Eigenvalues --- 0.42924 0.43632 0.44379 0.45887 0.46175 Eigenvalues --- 0.46592 0.46955 0.47451 0.47629 0.47879 Eigenvalues --- 0.48134 0.49446 0.49652 0.50783 0.51135 Eigenvalues --- 0.52717 0.53693 0.54898 0.55686 0.61067 Eigenvalues --- 0.63485 0.67192 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.82174077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58772 0.41228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 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0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.210556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710357 2.595252 2 9 0 -3.549835 -0.978243 1.772328 3 9 0 -6.993183 -0.952001 -1.392034 4 8 0 -0.814880 0.230097 -1.271345 5 7 0 -2.110098 2.017350 0.699233 6 7 0 1.553247 -1.056712 0.251093 7 7 0 -1.842807 2.724440 -0.423189 8 7 0 -3.649921 3.570796 0.627730 9 7 0 8.624532 1.004039 -1.667015 10 6 0 -1.512281 -0.225100 -0.138763 11 6 0 -0.879975 -1.585521 0.283933 12 6 0 -1.358425 0.815105 0.998557 13 6 0 -2.998291 -0.432520 -0.467525 14 6 0 -0.817006 -2.562798 -0.894335 15 6 0 0.486859 -1.414905 0.895940 16 6 0 -3.943199 -0.794317 0.490852 17 6 0 -3.470594 -0.256780 -1.768118 18 6 0 2.655284 -0.987997 1.077175 19 6 0 -5.286950 -0.974748 0.214107 20 6 0 -4.810333 -0.427860 -2.099010 21 6 0 -3.193779 2.528158 1.301877 22 6 0 2.412474 -1.306160 2.384749 23 6 0 -5.696815 -0.783861 -1.096142 24 6 0 3.949630 -0.574728 0.501322 25 6 0 -2.793039 3.643551 -0.419566 26 6 0 5.148116 -0.723161 1.210024 27 6 0 3.983974 -0.018720 -0.783122 28 6 0 6.352229 -0.316843 0.657976 29 6 0 5.183010 0.389067 -1.346132 30 6 0 6.372914 0.242780 -0.624791 31 6 0 7.618188 0.663620 -1.201719 32 1 0 -1.534003 -2.002955 1.054642 33 1 0 -0.303019 1.077064 1.095207 34 1 0 -1.721732 0.427240 1.949162 35 1 0 -0.154822 -2.176448 -1.669798 36 1 0 -1.811702 -2.712816 -1.320747 37 1 0 -0.436257 -3.529568 -0.556735 38 1 0 -1.005255 1.178559 -1.369892 39 1 0 -2.756049 0.014982 -2.535248 40 1 0 -5.984593 -1.252084 0.993851 41 1 0 -5.164896 -0.289043 -3.112969 42 1 0 -3.601854 2.117711 2.214111 43 1 0 3.096831 -1.312813 3.220007 44 1 0 -2.862554 4.390562 -1.196903 45 1 0 5.149731 -1.170993 2.197635 46 1 0 3.056682 0.090778 -1.332861 47 1 0 7.276210 -0.436389 1.212085 48 1 0 5.201971 0.821359 -2.340117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603201 4.266615 6.291530 0.000000 5 N 5.071083 3.492557 6.085636 2.958892 0.000000 6 N 2.560267 5.325575 8.703580 3.095436 4.803205 7 N 5.961703 4.630777 6.401660 2.828030 1.353237 8 N 7.154737 4.691894 5.975997 4.775376 2.188461 9 N 9.349832 12.805223 15.742133 9.479348 11.038941 10 C 3.851543 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661430 2.935489 6.370878 2.406269 1.449137 13 C 5.012201 2.370433 4.133248 2.419188 2.855184 14 C 3.922255 4.134037 6.402151 2.818227 5.018895 15 C 1.745966 4.153749 7.835824 3.016236 4.308509 16 C 5.231406 1.353050 3.587831 3.733784 3.362909 17 C 6.247538 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243943 9.959478 4.363638 5.646576 19 C 6.538404 2.333588 2.343382 4.863911 4.390944 20 C 7.394978 4.108410 2.353587 4.132987 4.593526 21 C 5.937449 3.555692 5.814133 4.190671 1.341071 22 C 1.716224 6.002642 10.141790 5.113015 5.860063 23 C 7.493174 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617102 11.111808 5.146906 6.593810 25 C 7.096644 5.170891 6.301270 4.036126 2.088695 26 C 4.708263 8.719839 12.419107 6.528646 7.775151 27 C 4.968184 8.013070 11.033575 4.830039 6.593987 28 C 6.082093 9.986496 13.516878 7.442370 8.778447 29 C 6.286813 9.373201 12.249908 6.000462 7.747531 30 C 6.761082 10.280954 13.441306 7.216826 8.767190 31 C 8.192486 11.673277 14.701654 8.444491 10.004287 32 H 2.777002 2.372485 6.073992 3.303615 4.076893 33 H 3.338461 3.901870 7.420362 2.565137 2.075203 34 H 3.336937 2.312706 6.391721 3.351554 2.059515 35 H 4.386444 4.980967 6.952669 2.527034 5.198399 36 H 4.789847 3.949298 5.472960 3.107544 5.152070 37 H 3.830205 4.650609 7.094706 3.845661 5.928533 38 H 5.213136 4.582600 6.355711 0.972386 2.491089 39 H 6.453402 4.491303 4.493918 2.326341 3.858575 40 H 6.945157 2.570810 2.607633 5.835572 5.078160 41 H 8.347634 5.191295 2.596876 4.752233 5.402233 42 H 5.814336 3.127748 5.824820 4.845485 2.128442 43 H 2.453392 6.810718 11.099977 6.152584 6.675057 44 H 8.044194 6.173552 6.755972 4.637670 3.129481 45 H 4.442693 8.712088 12.664282 7.040842 8.069440 46 H 4.894766 7.377741 10.103993 3.874556 5.876793 47 H 6.784173 10.854065 14.514230 8.489839 9.715278 48 H 7.107571 9.835897 12.359832 6.139573 8.008395 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973423 2.255307 0.000000 9 N 7.611105 10.680453 12.748188 0.000000 10 C 3.200161 2.981599 4.423328 10.324792 0.000000 11 C 2.490239 4.472453 5.863309 10.042295 1.558599 12 C 3.541220 2.429310 3.603095 10.334428 1.548934 13 C 4.650003 3.362069 4.201279 11.772532 1.536012 14 C 3.032886 5.406398 6.925537 10.122351 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507926 4.198663 4.377095 12.877823 2.574837 17 C 5.473215 3.653244 4.519135 12.161084 2.547703 18 C 1.378992 6.022135 7.793600 6.865181 4.407847 19 C 6.840788 5.094336 4.849012 14.176867 3.864532 20 C 6.812752 4.642368 4.977039 13.517861 3.841982 21 C 6.040670 2.199887 1.322737 12.280462 3.533172 22 C 2.313651 6.499052 7.976493 7.768107 4.789625 23 C 7.379220 5.254942 5.111217 14.443804 4.328870 24 C 2.457147 6.729900 8.657627 5.389704 5.510392 25 C 6.436805 1.322013 1.355127 11.784909 4.084807 26 C 3.735490 7.964066 9.807272 4.831774 6.813823 27 C 2.838215 6.450260 8.552864 4.833434 5.537745 28 C 4.872698 8.807777 10.731153 3.509085 7.905298 29 C 4.220970 7.461092 9.593758 3.510731 6.830949 30 C 5.068041 8.584716 10.634929 2.595290 7.914002 31 C 6.469445 9.714089 11.780018 1.159790 9.234997 32 H 3.327488 4.962622 5.977128 10.938248 2.141368 33 H 2.951483 2.718514 4.199878 9.345394 2.163476 34 H 3.976310 3.304518 3.917401 10.975182 2.197464 35 H 2.803771 5.331232 7.108105 9.337696 2.827459 36 H 4.066478 5.510928 6.830767 11.083768 2.770464 37 H 3.275016 6.411618 7.883258 10.192361 3.500292 38 H 3.764301 1.996870 4.087487 9.635950 1.934687 39 H 5.242352 3.554711 4.842236 11.456426 2.710671 40 H 7.576865 5.913977 5.370745 15.019881 4.726423 41 H 7.552461 5.229940 5.584473 13.925199 4.710794 42 H 6.364391 3.227649 2.151829 12.875866 3.923148 43 H 3.355992 7.346585 8.722854 7.733451 5.805891 44 H 7.160222 2.101066 2.149709 11.985103 4.924147 45 H 4.091061 8.422512 10.118450 5.633873 7.122912 46 H 2.466974 5.636370 7.805956 5.652138 4.732977 47 H 5.836147 9.788843 11.652439 3.490276 8.894213 48 H 4.853320 7.544881 9.732600 3.492902 7.142984 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849591 4.491619 17 C 3.561990 3.642071 1.394810 3.622533 4.909164 18 C 3.672101 4.400820 5.887068 4.292277 2.217467 19 C 4.449645 4.387738 2.448794 4.871442 5.830566 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828276 2.528849 3.454652 6.032432 5.409217 22 C 3.915571 4.543234 6.178600 4.770856 2.436467 23 C 5.074368 5.076030 2.792961 5.197873 6.527208 24 C 4.939033 5.509476 7.016587 5.349869 3.585024 25 C 5.612300 3.474088 4.081517 6.530611 6.170596 26 C 6.159480 6.689250 8.322415 6.587508 4.722761 27 C 5.220295 5.693055 7.001633 5.434530 4.122911 28 C 7.352158 7.800736 9.418724 7.671500 5.972012 29 C 6.581482 6.962000 8.269259 6.702075 5.507724 30 C 7.534777 7.920632 9.396821 7.722620 6.301284 31 C 8.915413 9.243579 10.698140 9.036413 7.718568 32 H 1.093615 2.824082 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166127 4.185471 3.545710 1.090457 2.752220 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776155 3.753192 39 H 3.745537 3.883469 2.129417 3.619038 4.932959 40 H 5.164521 5.067023 3.424223 5.655720 6.474240 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984791 2.864843 3.749552 6.270964 5.561882 43 H 4.950746 5.414073 7.177975 5.814498 3.496235 44 H 6.468157 4.457167 4.879809 7.254311 7.021538 45 H 6.339673 6.909304 8.604574 6.862896 4.847296 46 H 4.573978 5.045129 6.138839 4.715848 3.720030 47 H 8.288868 8.727472 10.410883 8.628949 6.866784 48 H 7.047609 7.361086 8.504300 7.054848 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501176 4.154199 6.828278 4.223146 4.787204 22 C 6.651571 7.277224 1.367455 8.006413 8.546605 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895889 7.766027 1.475713 9.249698 9.138941 25 C 4.674013 4.182135 7.305867 5.286759 4.844212 26 C 9.119993 9.130663 2.510378 10.485502 10.497982 27 C 8.066265 7.523129 2.483067 9.373286 8.901618 28 C 10.307849 10.118171 3.780685 11.666205 11.498525 29 C 9.384167 8.687925 3.762728 10.673068 10.054904 30 C 10.427963 9.922268 4.269927 11.753235 11.299915 31 C 11.775230 11.141321 5.705402 13.085542 12.508581 32 H 2.753704 3.842848 4.310542 3.980995 4.812565 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164681 4.682043 4.205563 5.163172 35 H 4.574985 3.832641 4.105481 5.597492 4.991550 36 H 3.392020 2.997361 5.355277 4.177798 3.849481 37 H 4.569210 4.624478 4.322831 5.536292 5.579584 38 H 3.998265 2.880396 4.907305 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865744 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400889 4.638274 7.077417 4.050046 5.152025 43 H 7.568298 8.314305 2.211831 8.912772 9.570701 44 H 5.558712 4.721629 8.034106 6.054353 5.274925 45 H 9.259393 9.532732 2.740654 10.625310 10.872731 46 H 7.287500 6.550998 2.670796 8.552464 7.921231 47 H 11.248263 11.153819 4.655688 12.614229 12.531878 48 H 9.708704 8.758022 4.630040 10.943835 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877840 0.000000 23 C 4.794283 8.840247 0.000000 24 C 7.829245 2.538727 9.780058 0.000000 25 C 2.089990 7.711108 5.337757 8.006590 0.000000 26 C 8.953587 3.033744 11.087589 1.400235 9.207914 27 C 7.896452 3.763313 9.716023 1.400044 7.711829 28 C 9.981729 4.413860 12.185011 2.421472 10.024058 29 C 9.042027 4.946629 10.945723 2.421408 8.664152 30 C 10.022805 5.209763 12.122480 2.794415 9.778652 31 C 11.253583 6.621348 13.393867 4.229915 10.857504 32 H 4.831870 4.222486 4.841598 5.693525 5.970049 33 H 3.241123 3.836219 6.112126 4.600667 3.883502 34 H 2.645705 4.504006 5.151886 5.938394 4.135604 35 H 6.340302 4.877270 5.743002 4.911802 6.511195 36 H 6.021304 5.792499 4.343434 6.409704 6.494501 37 H 6.910457 4.659521 5.958469 5.393196 7.551614 38 H 3.708019 5.652613 5.092816 5.579098 3.189902 39 H 4.607732 7.257094 3.370056 7.384758 4.200476 40 H 4.708901 8.511654 2.161045 9.969462 6.012570 41 H 5.595783 9.416792 2.143682 9.809143 5.324042 42 H 1.080353 6.922727 4.875013 8.198035 3.149385 43 H 7.616039 1.079835 9.810053 2.943345 8.514845 44 H 3.134032 8.550251 5.900664 8.599065 1.080329 45 H 9.170620 2.746973 11.342240 2.161770 9.649724 46 H 7.207699 4.023315 8.800269 2.145806 6.904747 47 H 10.881970 5.078147 13.181352 3.404476 10.986263 48 H 9.309453 5.884895 11.086377 3.404585 8.693300 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074216 7.523546 8.389467 33 H 5.741853 4.806992 6.813698 6.044005 6.944243 34 H 7.004610 6.341872 8.210339 7.650875 8.496032 35 H 6.206977 4.750960 7.156701 5.931195 7.039605 36 H 7.668285 6.413818 8.735319 7.651687 8.729711 37 H 6.494811 5.649403 7.607934 6.896014 7.784603 38 H 6.938046 5.164318 7.776956 6.238468 7.474505 39 H 8.777684 6.964122 9.657511 8.036330 9.329507 40 H 11.147363 10.200546 12.376779 11.527542 12.552393 41 H 11.190842 9.444739 12.118785 10.519539 11.815029 42 H 9.254228 8.431639 10.364959 9.635215 10.539010 43 H 2.931807 4.299621 4.260701 5.300770 5.285363 44 H 9.803789 8.154013 10.512490 8.986953 10.140279 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257865 3.317151 0.000000 34 H 9.859921 2.596394 1.778836 0.000000 35 H 8.288834 3.058563 4.272301 4.725598 0.000000 36 H 10.016852 2.494692 4.740902 4.534352 1.776170 37 H 9.103456 2.476313 4.895685 4.856779 1.774556 38 H 8.640441 4.034845 2.565180 3.477634 3.474083 39 H 10.479687 4.295669 4.508390 4.620574 3.509665 40 H 13.911366 4.513896 6.141293 4.680249 6.475778 41 H 12.960235 5.787042 6.573647 6.163896 5.544897 42 H 11.818275 4.753974 3.635547 2.542194 6.738441 43 H 6.625754 5.158462 4.667469 5.278388 5.935428 44 H 11.123671 6.907356 4.773285 5.187207 7.119063 45 H 4.584178 6.831610 6.000133 7.059256 6.641255 46 H 4.599205 5.581960 4.260970 5.806731 3.945580 47 H 2.674588 8.949792 7.729743 9.069295 8.158021 48 H 2.675619 8.054470 6.493979 8.154196 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131722 4.675445 2.403591 0.000000 40 H 4.990402 6.194779 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742867 2.495743 4.297129 42 H 6.247708 7.042042 4.524314 5.262440 4.303719 43 H 6.831702 5.626765 6.640874 8.315179 9.350493 44 H 7.181755 8.308140 3.714357 4.576922 6.810725 45 H 7.950961 6.659781 7.492096 9.290214 11.199502 46 H 5.617958 5.090177 4.205231 5.936272 9.431941 47 H 9.705025 8.495801 8.823680 10.718791 13.287659 48 H 7.919667 7.341705 6.292740 8.001151 11.855535 41 42 43 44 45 41 H 0.000000 42 H 6.050897 0.000000 43 H 10.459962 7.592938 0.000000 44 H 5.556149 4.165025 9.356914 0.000000 45 H 11.634942 9.349123 2.297772 10.327172 0.000000 46 H 8.420653 7.811886 4.764481 7.317375 4.293870 47 H 13.172279 11.218724 4.718801 11.484651 2.456189 48 H 10.454770 9.996443 6.316746 8.892846 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628599498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207158731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2297 1680. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000002629 -0.000001777 2 9 0.000000259 -0.000001825 -0.000000317 3 9 -0.000000222 0.000001445 0.000000081 4 8 -0.000000148 0.000001298 0.000000487 5 7 0.000000090 -0.000000598 0.000002460 6 7 0.000000091 -0.000000244 -0.000001186 7 7 -0.000000105 0.000000456 0.000002953 8 7 0.000000200 -0.000000654 0.000004333 9 7 -0.000000302 0.000001583 -0.000000006 10 6 -0.000000057 0.000000061 0.000000026 11 6 -0.000000002 -0.000000244 -0.000001423 12 6 0.000000216 -0.000001137 0.000001088 13 6 -0.000000092 0.000000498 0.000000096 14 6 -0.000000148 0.000000908 -0.000002425 15 6 0.000000051 -0.000001038 -0.000001392 16 6 0.000000075 -0.000000448 -0.000000347 17 6 -0.000000209 0.000001806 0.000000389 18 6 0.000000245 -0.000001147 -0.000001258 19 6 -0.000000023 -0.000000193 -0.000000208 20 6 -0.000000323 0.000002141 0.000000326 21 6 0.000000067 -0.000001397 0.000003210 22 6 0.000000343 -0.000002467 -0.000001625 23 6 -0.000000083 0.000001128 0.000000144 24 6 0.000000074 -0.000000582 -0.000001038 25 6 0.000000077 0.000000361 0.000004184 26 6 0.000000033 -0.000001308 -0.000001446 27 6 -0.000000135 0.000000717 -0.000000325 28 6 0.000000072 -0.000000833 -0.000000983 29 6 -0.000000334 0.000001370 -0.000000290 30 6 -0.000000193 0.000000504 -0.000000398 31 6 0.000000201 0.000001289 -0.000000531 32 1 0.000000155 -0.000001120 -0.000001740 33 1 0.000000167 -0.000001117 0.000001252 34 1 0.000000264 -0.000002010 0.000000792 35 1 -0.000000247 0.000001681 -0.000002102 36 1 -0.000000183 0.000001341 -0.000002421 37 1 -0.000000092 0.000000541 -0.000003455 38 1 -0.000000153 0.000001397 0.000001438 39 1 -0.000000365 0.000002560 0.000000484 40 1 0.000000138 -0.000000989 -0.000000356 41 1 -0.000000428 0.000003187 0.000000509 42 1 0.000000327 -0.000002239 0.000002761 43 1 0.000000425 -0.000003331 -0.000001691 44 1 -0.000000134 0.000001218 0.000004986 45 1 0.000000322 -0.000002355 -0.000001831 46 1 -0.000000176 0.000001366 -0.000000238 47 1 0.000000214 -0.000001351 -0.000001383 48 1 -0.000000296 0.000002400 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001370 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 0.000000063 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 29 57 95 101 102 115 DE= -5.00D-12 DEPred=-5.21D-11 R= 9.60D-02 Trust test= 9.60D-02 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00061 0.00267 0.00373 0.00422 0.00566 Eigenvalues --- 0.00611 0.01019 0.01075 0.01508 0.01679 Eigenvalues --- 0.01724 0.01879 0.01888 0.02061 0.02098 Eigenvalues --- 0.02098 0.02151 0.02179 0.02186 0.02191 Eigenvalues --- 0.02213 0.02216 0.02232 0.02244 0.02260 Eigenvalues --- 0.02276 0.02283 0.02318 0.02436 0.02471 Eigenvalues --- 0.02525 0.02815 0.02909 0.03919 0.04325 Eigenvalues --- 0.04977 0.05188 0.05468 0.05603 0.05605 Eigenvalues --- 0.05702 0.05845 0.06463 0.06670 0.07036 Eigenvalues --- 0.07499 0.08226 0.08531 0.09311 0.12132 Eigenvalues --- 0.12982 0.14237 0.15059 0.15387 0.15686 Eigenvalues --- 0.15946 0.15991 0.15992 0.16004 0.16010 Eigenvalues --- 0.16019 0.16093 0.16124 0.16375 0.16630 Eigenvalues --- 0.17509 0.19200 0.20854 0.21444 0.21868 Eigenvalues --- 0.22090 0.22696 0.22801 0.23322 0.23950 Eigenvalues --- 0.24142 0.24296 0.24531 0.24841 0.25003 Eigenvalues --- 0.25171 0.25372 0.25560 0.26227 0.27278 Eigenvalues --- 0.28170 0.29510 0.29785 0.31333 0.32513 Eigenvalues --- 0.32634 0.33497 0.33958 0.34502 0.34528 Eigenvalues --- 0.34647 0.34690 0.34917 0.35092 0.35258 Eigenvalues --- 0.35343 0.35502 0.35554 0.35599 0.35657 Eigenvalues --- 0.35732 0.35863 0.35991 0.36086 0.36556 Eigenvalues --- 0.37256 0.40280 0.41921 0.42250 0.42756 Eigenvalues --- 0.43141 0.43632 0.44608 0.45785 0.45929 Eigenvalues --- 0.46573 0.46854 0.47369 0.47662 0.47866 Eigenvalues --- 0.48158 0.48908 0.49585 0.50678 0.51232 Eigenvalues --- 0.52513 0.53725 0.55124 0.55825 0.61152 Eigenvalues --- 0.63553 0.68116 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.22914285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89610 0.10390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 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0.00000 1.92823 A55 2.14119 0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11144 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 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0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00001 0.00001 -0.91327 D31 1.25625 -0.00000 0.00000 0.00001 0.00001 1.25626 D32 -2.98096 0.00000 0.00000 0.00001 0.00001 -2.98095 D33 -2.98383 0.00000 0.00000 0.00000 0.00001 -2.98382 D34 -0.81430 0.00000 0.00000 0.00000 0.00001 -0.81430 D35 1.23168 0.00000 0.00000 0.00000 0.00001 1.23168 D36 1.18260 0.00000 0.00000 0.00001 0.00001 1.18260 D37 -2.93106 -0.00000 0.00000 0.00001 0.00001 -2.93105 D38 -0.88508 0.00000 0.00000 0.00001 0.00001 -0.88508 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 -0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D43 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0.00000 0.00000 1.05785 D62 -1.03086 0.00000 -0.00000 0.00000 0.00000 -1.03086 D63 1.93026 0.00000 -0.00000 0.00002 0.00002 1.93028 D64 -1.21957 0.00000 0.00000 0.00001 0.00002 -1.21955 D65 -2.17296 0.00000 -0.00000 0.00002 0.00002 -2.17294 D66 0.96041 0.00000 0.00000 0.00002 0.00002 0.96042 D67 -0.10465 0.00000 -0.00000 0.00002 0.00002 -0.10463 D68 3.02871 0.00000 0.00000 0.00001 0.00002 3.02873 D69 -0.00295 0.00000 0.00000 -0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 -0.00000 -0.00000 -0.00000 -0.00000 -3.13425 D74 0.01503 0.00000 -0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12305 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92867 0.00000 0.00000 0.00003 0.00003 -2.92863 D90 0.21464 0.00000 0.00000 0.00003 0.00003 0.21467 D91 0.22802 0.00000 0.00000 0.00003 0.00004 0.22806 D92 -2.91186 0.00000 0.00000 0.00003 0.00004 -2.91182 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02509 D103 0.00969 -0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11821 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D108 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 -0.00000 0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.742362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710381 2.595250 2 9 0 -3.549830 -0.978219 1.772337 3 9 0 -6.993189 -0.952000 -1.392013 4 8 0 -0.814882 0.230077 -1.271360 5 7 0 -2.110082 2.017352 0.699212 6 7 0 1.553242 -1.056713 0.251096 7 7 0 -1.842796 2.724432 -0.423217 8 7 0 -3.649895 3.570808 0.627711 9 7 0 8.624521 1.004078 -1.666995 10 6 0 -1.512280 -0.225107 -0.138771 11 6 0 -0.879979 -1.585528 0.283935 12 6 0 -1.358414 0.815106 0.998541 13 6 0 -2.998292 -0.432524 -0.467525 14 6 0 -0.817011 -2.562813 -0.894327 15 6 0 0.486856 -1.414913 0.895941 16 6 0 -3.943198 -0.794306 0.490861 17 6 0 -3.470599 -0.256797 -1.768117 18 6 0 2.655280 -0.988005 1.077176 19 6 0 -5.286950 -0.974734 0.214122 20 6 0 -4.810340 -0.427875 -2.099003 21 6 0 -3.193755 2.528173 1.301862 22 6 0 2.412473 -1.306181 2.384748 23 6 0 -5.696820 -0.783860 -1.096127 24 6 0 3.949624 -0.574727 0.501326 25 6 0 -2.793022 3.643549 -0.419593 26 6 0 5.148116 -0.723202 1.210009 27 6 0 3.983961 -0.018667 -0.783096 28 6 0 6.352228 -0.316875 0.657965 29 6 0 5.182994 0.389130 -1.346102 30 6 0 6.372905 0.242801 -0.624779 31 6 0 7.618178 0.663651 -1.201703 32 1 0 -1.534008 -2.002955 1.054645 33 1 0 -0.303006 1.077061 1.095185 34 1 0 -1.721718 0.427249 1.949151 35 1 0 -0.154823 -2.176471 -1.669791 36 1 0 -1.811708 -2.712828 -1.320741 37 1 0 -0.436269 -3.529583 -0.556719 38 1 0 -1.005255 1.178539 -1.369914 39 1 0 -2.756055 0.014952 -2.535253 40 1 0 -5.984592 -1.252058 0.993872 41 1 0 -5.164906 -0.289070 -3.112962 42 1 0 -3.601825 2.117736 2.214103 43 1 0 3.096832 -1.312838 3.220004 44 1 0 -2.862538 4.390554 -1.196935 45 1 0 5.149736 -1.171077 2.197601 46 1 0 3.056664 0.090863 -1.332820 47 1 0 7.276214 -0.436454 1.212059 48 1 0 5.201950 0.821463 -2.340070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603214 4.266615 6.291529 0.000000 5 N 5.071100 3.492551 6.085639 2.958893 0.000000 6 N 2.560268 5.325569 8.703578 3.095434 4.803189 7 N 5.961722 4.630771 6.401661 2.828031 1.353237 8 N 7.154753 4.691889 5.976010 4.775380 2.188461 9 N 9.349831 12.805207 15.742132 9.479343 11.038902 10 C 3.851552 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370361 2.391568 3.829667 12 C 3.661446 2.935486 6.370880 2.406270 1.449137 13 C 5.012205 2.370434 4.133248 2.419188 2.855185 14 C 3.922246 4.134046 6.402155 2.818225 5.018895 15 C 1.745966 4.153746 7.835822 3.016240 4.308507 16 C 5.231407 1.353049 3.587831 3.733784 3.362907 17 C 6.247541 3.614075 3.610181 2.745295 3.620839 18 C 2.535068 6.243936 9.959476 4.363642 5.646566 19 C 6.538403 2.333588 2.343382 4.863910 4.390943 20 C 7.394978 4.108410 2.353587 4.132986 4.593532 21 C 5.937463 3.555688 5.814144 4.190674 1.341071 22 C 1.716225 6.002638 10.141788 5.113026 5.860069 23 C 7.493172 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617092 11.111806 5.146907 6.593791 25 C 7.096663 5.170885 6.301276 4.036128 2.088695 26 C 4.708263 8.719835 12.419105 6.528651 7.775153 27 C 4.968182 8.013051 11.033572 4.830028 6.593934 28 C 6.082093 9.986488 13.516876 7.442373 8.778440 29 C 6.286811 9.373181 12.249906 6.000451 7.747476 30 C 6.761080 10.280939 13.441304 7.216821 8.767157 31 C 8.192485 11.673262 14.701653 8.444486 10.004250 32 H 2.777001 2.372488 6.073985 3.303615 4.076893 33 H 3.338483 3.901868 7.420363 2.565138 2.075203 34 H 3.336949 2.312703 6.391722 3.351554 2.059515 35 H 4.386434 4.980976 6.952679 2.527034 5.198400 36 H 4.789841 3.949312 5.472965 3.107537 5.152071 37 H 3.830190 4.650615 7.094706 3.845660 5.928533 38 H 5.213153 4.582598 6.355709 0.972386 2.491091 39 H 6.453406 4.491302 4.493918 2.326340 3.858581 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752233 5.402240 42 H 5.814346 3.127746 5.824835 4.845488 2.128442 43 H 2.453393 6.810714 11.099975 6.152597 6.675067 44 H 8.044214 6.173546 6.755977 4.637672 3.129481 45 H 4.442694 8.712089 12.664279 7.040852 8.069462 46 H 4.894763 7.377716 10.103990 3.874535 5.876715 47 H 6.784174 10.854061 14.514229 8.489845 9.715283 48 H 7.107568 9.835873 12.359830 6.139556 8.008321 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973408 2.255307 0.000000 9 N 7.611104 10.680418 12.748140 0.000000 10 C 3.200155 2.981598 4.423332 10.324781 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558598 12 C 3.541203 2.429310 3.603095 10.334398 1.548934 13 C 4.649999 3.362068 4.201285 11.772525 1.536012 14 C 3.032892 5.406397 6.925542 10.122364 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546136 16 C 5.507921 4.198659 4.377096 12.877813 2.574837 17 C 5.473214 3.653248 4.519148 12.161084 2.547703 18 C 1.378991 6.022131 7.793589 6.865181 4.407845 19 C 6.840784 5.094333 4.849017 14.176859 3.864533 20 C 6.812751 4.642371 4.977054 13.517863 3.841982 21 C 6.040653 2.199887 1.322737 12.280416 3.533175 22 C 2.313652 6.499063 7.976497 7.768105 4.789630 23 C 7.379218 5.254942 5.111229 14.443802 4.328870 24 C 2.457147 6.729886 8.657605 5.389703 5.510386 25 C 6.436792 1.322013 1.355127 11.784867 4.084808 26 C 3.735487 7.964074 9.807273 4.831774 6.813823 27 C 2.838219 6.450209 8.552804 4.833434 5.537728 28 C 4.872696 8.807776 10.731144 3.509084 7.905295 29 C 4.220972 7.461038 9.593693 3.510732 6.830932 30 C 5.068041 8.584688 10.634889 2.595290 7.913993 31 C 6.469445 9.714056 11.779973 1.159791 9.234986 32 H 3.327489 4.962621 5.977130 10.938249 2.141368 33 H 2.951463 2.718516 4.199878 9.345357 2.163476 34 H 3.976292 3.304518 3.917401 10.975149 2.197464 35 H 2.803775 5.331233 7.108112 9.337708 2.827461 36 H 4.066482 5.510926 6.830774 11.083779 2.770463 37 H 3.275028 6.411618 7.883262 10.192385 3.500292 38 H 3.764297 1.996871 4.087490 9.635937 1.934686 39 H 5.242351 3.554718 4.842252 11.456428 2.710670 40 H 7.576861 5.913973 5.370747 15.019871 4.726424 41 H 7.552462 5.229946 5.584492 13.925205 4.710794 42 H 6.364372 3.227649 2.151829 12.875818 3.923152 43 H 3.355992 7.346601 8.722861 7.733447 5.805897 44 H 7.160211 2.101066 2.149709 11.985061 4.924148 45 H 4.091055 8.422541 10.118475 5.633873 7.122918 46 H 2.466981 5.636291 7.805872 5.652138 4.732952 47 H 5.836144 9.788855 11.652445 3.490275 8.894214 48 H 4.853324 7.544804 9.732512 3.492902 7.142963 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849598 4.491617 17 C 3.561987 3.642074 1.394810 3.622533 4.909164 18 C 3.672101 4.400810 5.887066 4.292278 2.217467 19 C 4.449645 4.387738 2.448794 4.871448 5.830564 20 C 4.739862 4.801622 2.438290 4.685710 6.164756 21 C 4.828278 2.528849 3.454658 6.032436 5.409213 22 C 3.915571 4.543238 6.178602 4.770852 2.436467 23 C 5.074367 5.076032 2.792961 5.197877 6.527206 24 C 4.939033 5.509458 7.016583 5.349874 3.585024 25 C 5.612301 3.474089 4.081520 6.530613 6.170596 26 C 6.159477 6.689248 8.322415 6.587499 4.722759 27 C 5.220299 5.693011 7.001623 5.434555 4.122913 28 C 7.352156 7.800728 9.418722 7.671495 5.972010 29 C 6.581485 6.961956 8.269248 6.702099 5.507726 30 C 7.534777 7.920605 9.396815 7.722630 6.301283 31 C 8.915413 9.243549 10.698133 9.036424 7.718567 32 H 1.093615 2.824083 2.631992 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179837 2.621738 34 H 2.744584 1.089074 2.865165 4.224255 3.062778 35 H 2.166127 4.185470 3.545717 1.090457 2.752218 36 H 2.171153 4.246276 2.708458 1.092591 3.446978 37 H 2.164007 4.705901 4.020409 1.092515 2.726575 38 H 3.223503 2.422062 2.716989 3.776153 3.753197 39 H 3.745533 3.883471 2.129416 3.619033 4.932958 40 H 5.164522 5.067022 3.424223 5.655729 6.474238 41 H 5.619636 5.710783 3.422446 5.384834 7.020060 42 H 4.984792 2.864843 3.749560 6.270969 5.561876 43 H 4.950746 5.414080 7.177977 5.814493 3.496236 44 H 6.468158 4.457167 4.879811 7.254313 7.021539 45 H 6.339665 6.909319 8.604576 6.862873 4.847291 46 H 4.573985 5.045065 6.138824 4.715891 3.720033 47 H 8.288864 8.727473 10.410883 8.628937 6.866782 48 H 7.047614 7.361028 8.504286 7.054884 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154211 6.828265 4.223151 4.787217 22 C 6.651570 7.277227 1.367455 8.006410 8.546606 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766027 1.475713 9.249692 9.138942 25 C 4.674012 4.182144 7.305861 5.286758 4.844222 26 C 9.119990 9.130664 2.510378 10.485499 10.497982 27 C 8.066252 7.523127 2.483067 9.373276 8.901617 28 C 10.307844 10.118172 3.780684 11.666201 11.498527 29 C 9.384154 8.687923 3.762727 10.673058 10.054904 30 C 10.427953 9.922267 4.269926 11.753228 11.299916 31 C 11.775220 11.141320 5.705402 13.085534 12.508582 32 H 2.753703 3.842842 4.310542 3.980991 4.812558 33 H 4.137416 4.473401 3.607808 5.461303 5.725707 34 H 2.924684 4.164683 4.682029 4.205563 5.163174 35 H 4.574995 3.832647 4.105480 5.597502 4.991558 36 H 3.392031 2.997357 5.355278 4.177809 3.849480 37 H 4.569214 4.624475 4.322836 5.536295 5.579581 38 H 3.998263 2.880395 4.907309 5.047640 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400894 4.638286 7.077400 4.050054 5.152040 43 H 7.568297 8.314309 2.211831 8.912769 9.570703 44 H 5.558710 4.721637 8.034102 6.054352 5.274933 45 H 9.259394 9.532734 2.740653 10.625308 10.872731 46 H 7.287482 6.550993 2.670795 8.552451 7.921229 47 H 11.248261 11.153821 4.655688 12.614227 12.531879 48 H 9.708687 8.758018 4.630040 10.943823 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877841 0.000000 23 C 4.794294 8.840246 0.000000 24 C 7.829221 2.538727 9.780056 0.000000 25 C 2.089990 7.711117 5.337761 8.006573 0.000000 26 C 8.953585 3.033746 11.087587 1.400235 9.207920 27 C 7.896394 3.763310 9.716019 1.400044 7.711773 28 C 9.981717 4.413861 12.185010 2.421472 10.024055 29 C 9.041965 4.946626 10.945719 2.421407 8.664092 30 C 10.022766 5.209761 12.122477 2.794415 9.778619 31 C 11.253540 6.621346 13.393864 4.229914 10.857466 32 H 4.831872 4.222486 4.841592 5.693525 5.970050 33 H 3.241121 3.836227 6.112128 4.600645 3.883502 34 H 2.645705 4.504005 5.151887 5.938373 4.135604 35 H 6.340307 4.877264 5.743012 4.911805 6.511199 36 H 6.021311 5.792496 4.343439 6.409708 6.494503 37 H 6.910460 4.659515 5.958469 5.393208 7.551616 38 H 3.708022 5.652626 5.092814 5.579096 3.189905 39 H 4.607745 7.257099 3.370057 7.384760 4.200488 40 H 4.708904 8.511649 2.161045 9.969455 6.012567 41 H 5.595799 9.416794 2.143682 9.809146 5.324055 42 H 1.080353 6.922724 4.875027 8.198008 3.149384 43 H 7.616043 1.079835 9.810052 2.943343 8.514859 44 H 3.134032 8.550262 5.900668 8.599050 1.080329 45 H 9.170640 2.746978 11.342238 2.161770 9.649753 46 H 7.207618 4.023310 8.800264 2.145806 6.904664 47 H 10.881972 5.078149 13.181352 3.404476 10.986274 48 H 9.309371 5.884891 11.086372 3.404585 8.693214 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805343 6.145134 8.074215 7.523549 8.389467 33 H 5.741852 4.806937 6.813689 6.043950 6.944210 34 H 7.004605 6.341828 8.210328 7.650830 8.496002 35 H 6.206964 4.750987 7.156693 5.931221 7.039614 36 H 7.668276 6.413840 8.735314 7.651709 8.729718 37 H 6.494803 5.649443 7.607933 6.896054 7.784623 38 H 6.938055 5.164294 7.776960 6.238443 7.474495 39 H 8.777687 6.964122 9.657514 8.036330 9.329509 40 H 11.147358 10.200535 12.376774 11.527531 12.552384 41 H 11.190844 9.444742 12.118788 10.519543 11.815033 42 H 9.254221 8.431581 10.364944 9.635153 10.538968 43 H 2.931811 4.299615 4.260703 5.300763 5.285359 44 H 9.803799 8.153958 10.512490 8.986892 10.140247 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147331 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406929 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257830 3.317153 0.000000 34 H 9.859889 2.596394 1.778836 0.000000 35 H 8.288845 3.058564 4.272296 4.725596 0.000000 36 H 10.016862 2.494693 4.740900 4.534354 1.776170 37 H 9.103479 2.476312 4.895683 4.856777 1.774557 38 H 8.640428 4.034844 2.565183 3.477635 3.474083 39 H 10.479689 4.295662 4.508392 4.620575 3.509668 40 H 13.911356 4.513893 6.141293 4.680248 6.475789 41 H 12.960240 5.787034 6.573651 6.163898 5.544903 42 H 11.818229 4.753977 3.635545 2.542193 6.738446 43 H 6.625750 5.158461 4.667480 5.278390 5.935421 44 H 11.123634 6.907355 4.773286 5.187207 7.119068 45 H 4.584179 6.831604 6.000154 7.059268 6.641227 46 H 4.599205 5.581965 4.260889 5.806670 3.945631 47 H 2.674587 8.949789 7.729745 9.069293 8.158004 48 H 2.675619 8.054475 6.493908 8.154140 6.175104 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811595 0.000000 39 H 3.131711 4.675439 2.403591 0.000000 40 H 4.990415 6.194783 6.024042 4.948079 0.000000 41 H 4.508946 6.276568 4.742867 2.495744 4.297129 42 H 6.247718 7.042045 4.524316 5.262452 4.303725 43 H 6.831698 5.626757 6.640891 8.315185 9.350488 44 H 7.181755 8.308142 3.714359 4.576934 6.810721 45 H 7.950939 6.659751 7.492115 9.290216 11.199500 46 H 5.617995 5.090239 4.205187 5.936270 9.431926 47 H 9.705013 8.495788 8.823691 10.718794 13.287656 48 H 7.919699 7.341761 6.292702 8.001150 11.855521 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459965 7.592936 0.000000 44 H 5.556162 4.165025 9.356929 0.000000 45 H 11.634942 9.349138 2.297786 10.327205 0.000000 46 H 8.420657 7.811808 4.764473 7.317292 4.293870 47 H 13.172281 11.218721 4.718805 11.484666 2.456190 48 H 10.454776 9.996362 6.316738 8.892758 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631339066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209898358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3541 3005. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2866 1257. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000380 -0.000002594 -0.000001797 2 9 0.000000256 -0.000001812 -0.000000414 3 9 -0.000000294 0.000001470 0.000000065 4 8 -0.000000137 0.000001398 0.000000500 5 7 -0.000000080 -0.000000485 0.000002646 6 7 -0.000000178 -0.000000305 -0.000001140 7 7 -0.000000063 0.000000309 0.000003032 8 7 0.000000266 -0.000000782 0.000004259 9 7 -0.000000313 0.000001581 -0.000000027 10 6 -0.000000079 0.000000039 0.000000144 11 6 0.000000079 -0.000000288 -0.000001476 12 6 0.000000137 -0.000001068 0.000001054 13 6 -0.000000061 0.000000493 0.000000106 14 6 -0.000000158 0.000001000 -0.000002333 15 6 0.000000256 -0.000001033 -0.000001502 16 6 0.000000163 -0.000000507 -0.000000141 17 6 -0.000000196 0.000001855 0.000000309 18 6 0.000000157 -0.000001127 -0.000001290 19 6 -0.000000160 -0.000000204 -0.000000290 20 6 -0.000000344 0.000002138 0.000000308 21 6 0.000000205 -0.000001538 0.000003124 22 6 0.000000292 -0.000002525 -0.000001501 23 6 -0.000000005 0.000001083 0.000000181 24 6 0.000000124 -0.000000586 -0.000001090 25 6 0.000000053 0.000000572 0.000004108 26 6 0.000000174 -0.000001284 -0.000001374 27 6 -0.000000109 0.000000742 -0.000000390 28 6 0.000000065 -0.000000609 -0.000001327 29 6 0.000000008 0.000001286 -0.000000192 30 6 -0.000000127 0.000000522 -0.000000477 31 6 -0.000000077 0.000001187 -0.000000320 32 1 0.000000130 -0.000001170 -0.000001718 33 1 0.000000171 -0.000001134 0.000001210 34 1 0.000000281 -0.000001968 0.000000737 35 1 -0.000000269 0.000001663 -0.000002086 36 1 -0.000000243 0.000001324 -0.000002459 37 1 -0.000000073 0.000000527 -0.000003480 38 1 -0.000000113 0.000001415 0.000001412 39 1 -0.000000399 0.000002585 0.000000472 40 1 0.000000169 -0.000000997 -0.000000362 41 1 -0.000000410 0.000003208 0.000000543 42 1 0.000000313 -0.000002269 0.000002789 43 1 0.000000452 -0.000003335 -0.000001658 44 1 -0.000000144 0.000001247 0.000004970 45 1 0.000000282 -0.000002284 -0.000001762 46 1 -0.000000224 0.000001271 -0.000000270 47 1 0.000000150 -0.000001275 -0.000001342 48 1 -0.000000306 0.000002269 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000061 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 29 57 65 95 101 102 116 DE= -1.09D-11 DEPred=-2.74D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00192 0.00197 0.00279 0.00383 0.00475 Eigenvalues --- 0.00542 0.01001 0.01161 0.01521 0.01673 Eigenvalues --- 0.01740 0.01865 0.01890 0.02067 0.02091 Eigenvalues --- 0.02097 0.02151 0.02174 0.02185 0.02190 Eigenvalues --- 0.02209 0.02217 0.02232 0.02245 0.02260 Eigenvalues --- 0.02276 0.02283 0.02328 0.02383 0.02464 Eigenvalues --- 0.02525 0.02807 0.02889 0.03900 0.04403 Eigenvalues --- 0.04847 0.05207 0.05430 0.05601 0.05627 Eigenvalues --- 0.05701 0.05794 0.06516 0.06766 0.07148 Eigenvalues --- 0.07524 0.08210 0.08450 0.09312 0.12285 Eigenvalues --- 0.12932 0.14498 0.15073 0.15376 0.15701 Eigenvalues --- 0.15960 0.15984 0.15994 0.16004 0.16014 Eigenvalues --- 0.16016 0.16079 0.16129 0.16389 0.16527 Eigenvalues --- 0.17562 0.19215 0.20005 0.21390 0.21838 Eigenvalues --- 0.22176 0.22611 0.22781 0.23237 0.23825 Eigenvalues --- 0.24105 0.24285 0.24448 0.24901 0.24987 Eigenvalues --- 0.25198 0.25477 0.25641 0.26121 0.27310 Eigenvalues --- 0.28234 0.29383 0.29919 0.31498 0.32426 Eigenvalues --- 0.32650 0.33729 0.33971 0.34466 0.34529 Eigenvalues --- 0.34581 0.34673 0.34872 0.35001 0.35198 Eigenvalues --- 0.35378 0.35500 0.35528 0.35569 0.35661 Eigenvalues --- 0.35727 0.35877 0.36022 0.36073 0.36584 Eigenvalues --- 0.37268 0.40256 0.41836 0.42215 0.42625 Eigenvalues --- 0.42864 0.43742 0.44699 0.45901 0.46091 Eigenvalues --- 0.46617 0.46971 0.47331 0.47644 0.47877 Eigenvalues --- 0.48086 0.49553 0.49629 0.50724 0.51153 Eigenvalues --- 0.52462 0.53689 0.55025 0.55756 0.61193 Eigenvalues --- 0.63561 0.67294 1.28172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.33216385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52675 0.47325 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 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95313 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.146412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710353 2.595253 2 9 0 -3.549833 -0.978231 1.772331 3 9 0 -6.993186 -0.952004 -1.392025 4 8 0 -0.814881 0.230090 -1.271352 5 7 0 -2.110094 2.017350 0.699224 6 7 0 1.553246 -1.056713 0.251093 7 7 0 -1.842810 2.724434 -0.423202 8 7 0 -3.649910 3.570802 0.627730 9 7 0 8.624532 1.004044 -1.667007 10 6 0 -1.512281 -0.225103 -0.138768 11 6 0 -0.879976 -1.585524 0.283931 12 6 0 -1.358421 0.815105 0.998549 13 6 0 -2.998292 -0.432523 -0.467526 14 6 0 -0.817004 -2.562802 -0.894336 15 6 0 0.486858 -1.414906 0.895939 16 6 0 -3.943199 -0.794312 0.490855 17 6 0 -3.470597 -0.256790 -1.768119 18 6 0 2.655282 -0.987996 1.077176 19 6 0 -5.286951 -0.974742 0.214113 20 6 0 -4.810337 -0.427870 -2.099008 21 6 0 -3.193768 2.528164 1.301876 22 6 0 2.412471 -1.306156 2.384751 23 6 0 -5.696818 -0.783863 -1.096136 24 6 0 3.949628 -0.574726 0.501325 25 6 0 -2.793037 3.643550 -0.419574 26 6 0 5.148117 -0.723183 1.210017 27 6 0 3.983969 -0.018693 -0.783109 28 6 0 6.352230 -0.316864 0.657970 29 6 0 5.183005 0.389095 -1.346117 30 6 0 6.372912 0.242785 -0.624786 31 6 0 7.618187 0.663625 -1.201713 32 1 0 -1.534004 -2.002958 1.054639 33 1 0 -0.303015 1.077063 1.095195 34 1 0 -1.721726 0.427243 1.949156 35 1 0 -0.154820 -2.176452 -1.669798 36 1 0 -1.811700 -2.712821 -1.320748 37 1 0 -0.436255 -3.529572 -0.556734 38 1 0 -1.005258 1.178551 -1.369903 39 1 0 -2.756053 0.014964 -2.535252 40 1 0 -5.984593 -1.252072 0.993860 41 1 0 -5.164901 -0.289060 -3.112967 42 1 0 -3.601837 2.117722 2.214115 43 1 0 3.096827 -1.312804 3.220009 44 1 0 -2.862555 4.390559 -1.196912 45 1 0 5.149733 -1.171037 2.197618 46 1 0 3.056675 0.090823 -1.332841 47 1 0 7.276213 -0.436428 1.212072 48 1 0 5.201965 0.821407 -2.340094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603202 4.266616 6.291531 0.000000 5 N 5.071079 3.492551 6.085637 2.958893 0.000000 6 N 2.560267 5.325574 8.703580 3.095437 4.803201 7 N 5.961702 4.630770 6.401656 2.828030 1.353237 8 N 7.154730 4.691889 5.976009 4.775380 2.188460 9 N 9.349832 12.805219 15.742136 9.479350 11.038932 10 C 3.851542 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116453 6.370363 2.391568 3.829668 12 C 3.661426 2.935486 6.370879 2.406269 1.449137 13 C 5.012199 2.370434 4.133248 2.419189 2.855184 14 C 3.922256 4.134046 6.402155 2.818225 5.018895 15 C 1.745966 4.153748 7.835823 3.016237 4.308507 16 C 5.231402 1.353050 3.587831 3.733784 3.362905 17 C 6.247535 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243940 9.959477 4.363640 5.646570 19 C 6.538400 2.333588 2.343382 4.863911 4.390941 20 C 7.394974 4.108410 2.353587 4.132988 4.593530 21 C 5.937441 3.555688 5.814143 4.190674 1.341071 22 C 1.716225 6.002638 10.141787 5.113017 5.860057 23 C 7.493169 3.588235 1.340296 4.989199 4.892310 24 C 3.982659 7.617098 11.111809 5.146908 6.593803 25 C 7.096641 5.170884 6.301272 4.036129 2.088695 26 C 4.708263 8.719838 12.419107 6.528650 7.775156 27 C 4.968182 8.013062 11.033576 4.830036 6.593966 28 C 6.082093 9.986494 13.516879 7.442374 8.778449 29 C 6.286812 9.373194 12.249910 6.000460 7.747511 30 C 6.761081 10.280949 13.441308 7.216827 8.767181 31 C 8.192486 11.673273 14.701657 8.444492 10.004278 32 H 2.777002 2.372491 6.073989 3.303615 4.076895 33 H 3.338460 3.901868 7.420362 2.565135 2.075203 34 H 3.336929 2.312704 6.391722 3.351554 2.059514 35 H 4.386444 4.980974 6.952675 2.527031 5.198398 36 H 4.789848 3.949310 5.472966 3.107541 5.152072 37 H 3.830207 4.650619 7.094711 3.845659 5.928533 38 H 5.213138 4.582598 6.355709 0.972386 2.491090 39 H 6.453400 4.491303 4.493918 2.326342 3.858581 40 H 6.945152 2.570809 2.607633 5.835572 5.078156 41 H 8.347630 5.191295 2.596876 4.752234 5.402238 42 H 5.814325 3.127747 5.824836 4.845489 2.128443 43 H 2.453393 6.810712 11.099973 6.152586 6.675050 44 H 8.044193 6.173545 6.755972 4.637673 3.129481 45 H 4.442694 8.712089 12.664281 7.040848 8.069453 46 H 4.894763 7.377731 10.103994 3.874548 5.876758 47 H 6.784174 10.854065 14.514231 8.489844 9.715287 48 H 7.107569 9.835889 12.359835 6.139569 8.008367 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973420 2.255306 0.000000 9 N 7.611105 10.680451 12.748176 0.000000 10 C 3.200160 2.981598 4.423332 10.324791 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558598 12 C 3.541214 2.429310 3.603095 10.334420 1.548933 13 C 4.650003 3.362065 4.201285 11.772532 1.536012 14 C 3.032886 5.406396 6.925542 10.122352 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546136 16 C 5.507926 4.198656 4.377096 12.877822 2.574836 17 C 5.473216 3.653244 4.519149 12.161088 2.547702 18 C 1.378992 6.022135 7.793592 6.865181 4.407846 19 C 6.840788 5.094329 4.849016 14.176867 3.864532 20 C 6.812753 4.642366 4.977054 13.517866 3.841982 21 C 6.040665 2.199888 1.322737 12.280448 3.533176 22 C 2.313651 6.499051 7.976484 7.768106 4.789624 23 C 7.379221 5.254938 5.111228 14.443807 4.328870 24 C 2.457147 6.729899 8.657618 5.389704 5.510391 25 C 6.436804 1.322013 1.355127 11.784904 4.084809 26 C 3.735488 7.964077 9.807274 4.831774 6.813825 27 C 2.838217 6.450243 8.552839 4.833434 5.537739 28 C 4.872696 8.807787 10.731153 3.509084 7.905299 29 C 4.220971 7.461076 9.593733 3.510732 6.830944 30 C 5.068041 8.584714 10.634917 2.595291 7.914001 31 C 6.469445 9.714087 11.780006 1.159790 9.234996 32 H 3.327488 4.962622 5.977132 10.938248 2.141369 33 H 2.951477 2.718517 4.199877 9.345383 2.163476 34 H 3.976303 3.304518 3.917400 10.975171 2.197464 35 H 2.803771 5.331229 7.108109 9.337697 2.827458 36 H 4.066478 5.510926 6.830776 11.083769 2.770464 37 H 3.275015 6.411616 7.883263 10.192361 3.500292 38 H 3.764303 1.996870 4.087491 9.635952 1.934687 39 H 5.242354 3.554714 4.842253 11.456432 2.710671 40 H 7.576865 5.913969 5.370745 15.019880 4.726423 41 H 7.552463 5.229940 5.584492 13.925206 4.710794 42 H 6.364384 3.227649 2.151829 12.875849 3.923153 43 H 3.355992 7.346584 8.722842 7.733449 5.805890 44 H 7.160223 2.101066 2.149709 11.985101 4.924149 45 H 4.091057 8.422532 10.118463 5.633874 7.122916 46 H 2.466979 5.636338 7.805919 5.652139 4.732967 47 H 5.836145 9.788859 11.652447 3.490275 8.894215 48 H 4.853322 7.544855 9.732566 3.492902 7.142977 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494555 0.000000 16 C 3.170515 3.086916 1.393641 3.849598 4.491618 17 C 3.561988 3.642073 1.394810 3.622533 4.909163 18 C 3.672101 4.400814 5.887067 4.292277 2.217467 19 C 4.449646 4.387737 2.448794 4.871449 5.830566 20 C 4.739862 4.801621 2.438290 4.685710 6.164756 21 C 4.828278 2.528849 3.454658 6.032436 5.409213 22 C 3.915571 4.543229 6.178598 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197878 6.527207 24 C 4.939033 5.509469 7.016586 5.349868 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159478 6.689251 8.322416 6.587500 4.722759 27 C 5.220297 5.693036 7.001630 5.434539 4.122912 28 C 7.352156 7.800736 9.418725 7.671493 5.972011 29 C 6.581483 6.961982 8.269257 6.702083 5.507725 30 C 7.534777 7.920623 9.396821 7.722620 6.301284 31 C 8.915413 9.243570 10.698140 9.036413 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744585 1.089074 2.865165 4.224256 3.062780 35 H 2.166127 4.185469 3.545713 1.090457 2.752220 36 H 2.171153 4.246277 2.708459 1.092591 3.446978 37 H 2.164008 4.705902 4.020411 1.092515 2.726574 38 H 3.223503 2.422061 2.716989 3.776153 3.753194 39 H 3.745534 3.883471 2.129417 3.619033 4.932958 40 H 5.164523 5.067021 3.424223 5.655729 6.474239 41 H 5.619637 5.710782 3.422445 5.384834 7.020059 42 H 4.984794 2.864844 3.749562 6.270971 5.561877 43 H 4.950746 5.414066 7.177972 5.814499 3.496236 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339668 6.909312 8.604575 6.862882 4.847293 46 H 4.573982 5.045100 6.138834 4.715867 3.720032 47 H 8.288865 8.727476 10.410885 8.628939 6.866783 48 H 7.047612 7.361062 8.504297 7.054862 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154211 6.828269 4.223150 4.787217 22 C 6.651568 7.277223 1.367455 8.006409 8.546603 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766028 1.475713 9.249696 9.138943 25 C 4.674010 4.182142 7.305864 5.286756 4.844219 26 C 9.119993 9.130664 2.510378 10.485501 10.497983 27 C 8.066261 7.523130 2.483067 9.373283 8.901620 28 C 10.307848 10.118173 3.780685 11.666205 11.498528 29 C 9.384163 8.687927 3.762727 10.673066 10.054907 30 C 10.427961 9.922270 4.269926 11.753234 11.299919 31 C 11.775229 11.141324 5.705402 13.085541 12.508585 32 H 2.753706 3.842845 4.310542 3.980995 4.812561 33 H 4.137416 4.473400 3.607813 5.461303 5.725706 34 H 2.924685 4.164683 4.682034 4.205564 5.163174 35 H 4.574992 3.832642 4.105480 5.597499 4.991552 36 H 3.392031 2.997360 5.355277 4.177808 3.849482 37 H 4.569217 4.624477 4.322831 5.536299 5.579584 38 H 3.998263 2.880395 4.907308 5.047640 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400896 4.638288 7.077405 4.050056 5.152043 43 H 7.568294 8.314303 2.211831 8.912767 9.570699 44 H 5.558708 4.721636 8.034106 6.054349 5.274930 45 H 9.259394 9.532733 2.740653 10.625309 10.872731 46 H 7.287493 6.550998 2.670795 8.552460 7.921233 47 H 11.248264 11.153821 4.655688 12.614230 12.531880 48 H 9.708699 8.758024 4.630040 10.943833 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794293 8.840245 0.000000 24 C 7.829234 2.538727 9.780058 0.000000 25 C 2.089991 7.711104 5.337758 8.006587 0.000000 26 C 8.953588 3.033746 11.087589 1.400235 9.207923 27 C 7.896427 3.763310 9.716024 1.400044 7.711809 28 C 9.981727 4.413861 12.185012 2.421472 10.024065 29 C 9.042002 4.946627 10.945724 2.421407 8.664133 30 C 10.022791 5.209762 12.122481 2.794415 9.778647 31 C 11.253570 6.621347 13.393869 4.229915 10.857499 32 H 4.831874 4.222487 4.841595 5.693524 5.970051 33 H 3.241121 3.836215 6.112127 4.600658 3.883502 34 H 2.645704 4.503997 5.151887 5.938384 4.135604 35 H 6.340305 4.877271 5.743007 4.911801 6.511196 36 H 6.021312 5.792500 4.343440 6.409704 6.494505 37 H 6.910461 4.659522 5.958473 5.393196 7.551616 38 H 3.708023 5.652615 5.092814 5.579101 3.189905 39 H 4.607746 7.257095 3.370056 7.384760 4.200487 40 H 4.708902 8.511649 2.161045 9.969460 6.012565 41 H 5.595799 9.416791 2.143682 9.809146 5.324052 42 H 1.080353 6.922713 4.875029 8.198021 3.149385 43 H 7.616025 1.079835 9.810050 2.943344 8.514840 44 H 3.134033 8.550249 5.900665 8.599064 1.080329 45 H 9.170629 2.746977 11.342239 2.161770 9.649742 46 H 7.207662 4.023311 8.800269 2.145806 6.904712 47 H 10.881975 5.078149 13.181353 3.404476 10.986277 48 H 9.309420 5.884892 11.086378 3.404585 8.693270 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805343 6.145133 8.074215 7.523547 8.389467 33 H 5.741855 4.806968 6.813698 6.043982 6.944232 34 H 7.004609 6.341852 8.210336 7.650856 8.496020 35 H 6.206969 4.750971 7.156694 5.931204 7.039605 36 H 7.668278 6.413827 8.735313 7.651695 8.729711 37 H 6.494800 5.649416 7.607924 6.896025 7.784604 38 H 6.938054 5.164311 7.776963 6.238462 7.474507 39 H 8.777687 6.964125 9.657515 8.036333 9.329511 40 H 11.147361 10.200543 12.376778 11.527539 12.552392 41 H 11.190843 9.444743 12.118788 10.519544 11.815034 42 H 9.254223 8.431612 10.364953 9.635189 10.538993 43 H 2.931811 4.299616 4.260703 5.300765 5.285361 44 H 9.803802 8.153995 10.512501 8.986935 10.140277 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257854 3.317154 0.000000 34 H 9.859910 2.596396 1.778836 0.000000 35 H 8.288835 3.058563 4.272296 4.725596 0.000000 36 H 10.016853 2.494692 4.740901 4.534355 1.776170 37 H 9.103457 2.476313 4.895683 4.856779 1.774556 38 H 8.640442 4.034845 2.565181 3.477635 3.474080 39 H 10.479692 4.295665 4.508392 4.620576 3.509662 40 H 13.911364 4.513897 6.141292 4.680248 6.475786 41 H 12.960241 5.787037 6.573649 6.163898 5.544898 42 H 11.818258 4.753980 3.635544 2.542193 6.738445 43 H 6.625753 5.158462 4.667464 5.278378 5.935429 44 H 11.123669 6.907357 4.773286 5.187207 7.119065 45 H 4.584179 6.831606 6.000145 7.059262 6.641239 46 H 4.599205 5.581963 4.260932 5.806702 3.945602 47 H 2.674588 8.949789 7.729748 9.069296 8.158009 48 H 2.675619 8.054472 6.493949 8.154172 6.175079 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811593 0.000000 39 H 3.131715 4.675440 2.403592 0.000000 40 H 4.990414 6.194788 6.024042 4.948079 0.000000 41 H 4.508949 6.276570 4.742867 2.495743 4.297129 42 H 6.247720 7.042048 4.524318 5.262455 4.303726 43 H 6.831703 5.626768 6.640876 8.315179 9.350487 44 H 7.181758 8.308142 3.714360 4.576934 6.810718 45 H 7.950947 6.659760 7.492108 9.290216 11.199501 46 H 5.617975 5.090202 4.205214 5.936274 9.431936 47 H 9.705015 8.495785 8.823691 10.718794 13.287658 48 H 7.919680 7.341724 6.292729 8.001155 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050916 0.000000 43 H 10.459961 7.592920 0.000000 44 H 5.556159 4.165025 9.356910 0.000000 45 H 11.634942 9.349128 2.297783 10.327194 0.000000 46 H 8.420657 7.811850 4.764475 7.317342 4.293870 47 H 13.172281 11.218724 4.718805 11.484669 2.456190 48 H 10.454777 9.996409 6.316741 8.892817 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630613038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209172316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000405 -0.000002777 -0.000001682 2 9 0.000000263 -0.000001794 -0.000000467 3 9 -0.000000155 0.000001451 0.000000098 4 8 -0.000000220 0.000001298 0.000000362 5 7 0.000000211 -0.000000819 0.000002262 6 7 0.000000132 -0.000000144 -0.000001270 7 7 -0.000000012 0.000000461 0.000003214 8 7 -0.000000058 -0.000000512 0.000004200 9 7 -0.000000013 0.000001725 -0.000000177 10 6 0.000000018 0.000000245 0.000000049 11 6 0.000000040 -0.000000413 -0.000001358 12 6 0.000000065 -0.000000962 0.000001167 13 6 -0.000000043 0.000000398 0.000000156 14 6 -0.000000146 0.000000889 -0.000002405 15 6 -0.000000002 -0.000000991 -0.000001390 16 6 0.000000017 -0.000000532 -0.000000144 17 6 -0.000000325 0.000001771 0.000000187 18 6 0.000000240 -0.000001174 -0.000001167 19 6 0.000000108 -0.000000202 -0.000000109 20 6 -0.000000213 0.000002190 0.000000302 21 6 0.000000237 -0.000001203 0.000003191 22 6 0.000000305 -0.000002495 -0.000001719 23 6 -0.000000250 0.000001148 0.000000054 24 6 -0.000000015 -0.000000566 -0.000001031 25 6 0.000000038 0.000000271 0.000004264 26 6 0.000000177 -0.000001330 -0.000001302 27 6 -0.000000047 0.000000763 -0.000000553 28 6 0.000000203 -0.000000713 -0.000001199 29 6 -0.000000125 0.000001346 -0.000000214 30 6 0.000000094 0.000000643 -0.000000654 31 6 -0.000000713 0.000000939 0.000000023 32 1 0.000000133 -0.000001052 -0.000001762 33 1 0.000000150 -0.000001140 0.000001229 34 1 0.000000282 -0.000002016 0.000000806 35 1 -0.000000232 0.000001681 -0.000002130 36 1 -0.000000212 0.000001358 -0.000002423 37 1 -0.000000118 0.000000562 -0.000003437 38 1 -0.000000171 0.000001353 0.000001464 39 1 -0.000000315 0.000002599 0.000000498 40 1 0.000000119 -0.000000993 -0.000000341 41 1 -0.000000429 0.000003187 0.000000510 42 1 0.000000332 -0.000002301 0.000002790 43 1 0.000000429 -0.000003371 -0.000001688 44 1 -0.000000140 0.000001190 0.000004990 45 1 0.000000315 -0.000002320 -0.000001861 46 1 -0.000000144 0.000001351 -0.000000219 47 1 0.000000126 -0.000001351 -0.000001362 48 1 -0.000000344 0.000002354 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004990 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000076 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 29 57 65 95 101 102 117 DE= 4.55D-13 DEPred=-2.15D-11 R=-2.12D-02 Trust test=-2.12D-02 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00001 0.00257 0.00275 0.00346 0.00540 Eigenvalues --- 0.00590 0.00970 0.01088 0.01515 0.01662 Eigenvalues --- 0.01765 0.01834 0.01907 0.02044 0.02094 Eigenvalues --- 0.02099 0.02147 0.02163 0.02185 0.02188 Eigenvalues --- 0.02210 0.02217 0.02223 0.02235 0.02260 Eigenvalues --- 0.02276 0.02282 0.02329 0.02421 0.02476 Eigenvalues --- 0.02528 0.02824 0.02899 0.03892 0.04361 Eigenvalues --- 0.04842 0.05192 0.05493 0.05562 0.05605 Eigenvalues --- 0.05694 0.05885 0.06485 0.06773 0.06897 Eigenvalues --- 0.07567 0.08221 0.08613 0.09296 0.12128 Eigenvalues --- 0.12495 0.13460 0.14911 0.15388 0.15755 Eigenvalues --- 0.15952 0.15990 0.15993 0.16004 0.16012 Eigenvalues --- 0.16022 0.16077 0.16124 0.16339 0.16589 Eigenvalues --- 0.17348 0.18308 0.19764 0.21411 0.21851 Eigenvalues --- 0.22084 0.22580 0.22805 0.23198 0.23797 Eigenvalues --- 0.24134 0.24237 0.24442 0.24891 0.25005 Eigenvalues --- 0.25198 0.25507 0.25688 0.26280 0.27294 Eigenvalues --- 0.27709 0.29461 0.29644 0.31233 0.32330 Eigenvalues --- 0.32507 0.33260 0.33970 0.34486 0.34526 Eigenvalues --- 0.34593 0.34692 0.34852 0.35163 0.35256 Eigenvalues --- 0.35419 0.35503 0.35522 0.35626 0.35654 Eigenvalues --- 0.35733 0.35839 0.35985 0.36063 0.36585 Eigenvalues --- 0.37427 0.39916 0.41837 0.42239 0.42781 Eigenvalues --- 0.43117 0.43673 0.44254 0.45739 0.45806 Eigenvalues --- 0.46550 0.46774 0.47348 0.47522 0.47873 Eigenvalues --- 0.48051 0.49163 0.49639 0.50914 0.51358 Eigenvalues --- 0.52532 0.53673 0.54888 0.55904 0.61184 Eigenvalues --- 0.63671 0.68097 1.28245 Eigenvalue 1 is 6.27D-06 Eigenvector: D14 D15 D13 D19 D18 1 -0.35167 -0.34436 -0.30395 0.29753 0.26306 D8 D64 D66 D63 D68 1 -0.22067 -0.18901 -0.18487 -0.18100 -0.17989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.98038140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40371 0.59629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 0.00000 2.49824 R13 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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 0.000013 0.000004 NO Predicted change in Energy=-9.464848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710386 2.595247 2 9 0 -3.549830 -0.978227 1.772334 3 9 0 -6.993189 -0.951992 -1.392016 4 8 0 -0.814881 0.230081 -1.271356 5 7 0 -2.110083 2.017350 0.699218 6 7 0 1.553243 -1.056715 0.251094 7 7 0 -1.842796 2.724432 -0.423210 8 7 0 -3.649898 3.570804 0.627715 9 7 0 8.624520 1.004080 -1.666997 10 6 0 -1.512280 -0.225106 -0.138768 11 6 0 -0.879979 -1.585529 0.283933 12 6 0 -1.358414 0.815104 0.998545 13 6 0 -2.998292 -0.432522 -0.467524 14 6 0 -0.817013 -2.562810 -0.894332 15 6 0 0.486857 -1.414916 0.895939 16 6 0 -3.943198 -0.794308 0.490859 17 6 0 -3.470598 -0.256789 -1.768116 18 6 0 2.655281 -0.988008 1.077175 19 6 0 -5.286950 -0.974735 0.214119 20 6 0 -4.810339 -0.427866 -2.099003 21 6 0 -3.193758 2.528168 1.301866 22 6 0 2.412474 -1.306185 2.384746 23 6 0 -5.696819 -0.783855 -1.096129 24 6 0 3.949625 -0.574729 0.501325 25 6 0 -2.793022 3.643548 -0.419587 26 6 0 5.148114 -0.723179 1.210018 27 6 0 3.983965 -0.018694 -0.783108 28 6 0 6.352225 -0.316851 0.657973 29 6 0 5.182998 0.389104 -1.346114 30 6 0 6.372905 0.242800 -0.624781 31 6 0 7.618178 0.663652 -1.201705 32 1 0 -1.534008 -2.002958 1.054643 33 1 0 -0.303007 1.077059 1.095190 34 1 0 -1.721720 0.427246 1.949154 35 1 0 -0.154827 -2.176466 -1.669796 36 1 0 -1.811711 -2.712824 -1.320744 37 1 0 -0.436270 -3.529581 -0.556727 38 1 0 -1.005252 1.178544 -1.369907 39 1 0 -2.756054 0.014963 -2.535251 40 1 0 -5.984592 -1.252062 0.993868 41 1 0 -5.164904 -0.289055 -3.112962 42 1 0 -3.601829 2.117729 2.214105 43 1 0 3.096833 -1.312846 3.220002 44 1 0 -2.862538 4.390554 -1.196929 45 1 0 5.149733 -1.171033 2.197619 46 1 0 3.056670 0.090817 -1.332841 47 1 0 7.276209 -0.436409 1.212077 48 1 0 5.201956 0.821417 -2.340090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603211 4.266615 6.291530 0.000000 5 N 5.071101 3.492554 6.085637 2.958892 0.000000 6 N 2.560267 5.325569 8.703578 3.095433 4.803192 7 N 5.961721 4.630773 6.401658 2.828029 1.353237 8 N 7.154754 4.691891 5.976001 4.775377 2.188461 9 N 9.349831 12.805208 15.742130 9.479340 11.038904 10 C 3.851551 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661446 2.935488 6.370879 2.406269 1.449137 13 C 5.012206 2.370433 4.133248 2.419188 2.855184 14 C 3.922248 4.134042 6.402153 2.818225 5.018894 15 C 1.745966 4.153746 7.835823 3.016239 4.308509 16 C 5.231407 1.353049 3.587831 3.733784 3.362907 17 C 6.247541 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243937 9.959476 4.363640 5.646568 19 C 6.538404 2.333588 2.343382 4.863911 4.390943 20 C 7.394979 4.108410 2.353587 4.132987 4.593528 21 C 5.937464 3.555690 5.814137 4.190672 1.341071 22 C 1.716224 6.002639 10.141789 5.113024 5.860070 23 C 7.493173 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617093 11.111806 5.146905 6.593793 25 C 7.096662 5.170887 6.301270 4.036125 2.088695 26 C 4.708263 8.719833 12.419105 6.528647 7.775143 27 C 4.968183 8.013055 11.033572 4.830030 6.593951 28 C 6.082093 9.986487 13.516876 7.442369 8.778431 29 C 6.286812 9.373185 12.249905 6.000452 7.747490 30 C 6.761081 10.280941 13.441304 7.216819 8.767160 31 C 8.192485 11.673263 14.701651 8.444484 10.004252 32 H 2.777001 2.372487 6.073987 3.303615 4.076894 33 H 3.338482 3.901869 7.420362 2.565137 2.075203 34 H 3.336950 2.312705 6.391721 3.351554 2.059515 35 H 4.386437 4.980972 6.952675 2.527033 5.198399 36 H 4.789841 3.949306 5.472963 3.107539 5.152070 37 H 3.830192 4.650612 7.094706 3.845660 5.928533 38 H 5.213151 4.582599 6.355710 0.972386 2.491089 39 H 6.453407 4.491302 4.493918 2.326341 3.858577 40 H 6.945155 2.570810 2.607633 5.835572 5.078159 41 H 8.347635 5.191295 2.596876 4.752233 5.402236 42 H 5.814349 3.127748 5.824828 4.845486 2.128442 43 H 2.453392 6.810715 11.099975 6.152594 6.675068 44 H 8.044213 6.173548 6.755970 4.637669 3.129481 45 H 4.442694 8.712085 12.664281 7.040846 8.069444 46 H 4.894765 7.377724 10.103990 3.874543 5.876745 47 H 6.784173 10.854058 14.514228 8.489839 9.715268 48 H 7.107570 9.835879 12.359830 6.139560 8.008344 6 7 8 9 10 6 N 0.000000 7 N 5.126874 0.000000 8 N 6.973410 2.255307 0.000000 9 N 7.611105 10.680418 12.748142 0.000000 10 C 3.200155 2.981597 4.423329 10.324781 0.000000 11 C 2.490239 4.472452 5.863310 10.042296 1.558599 12 C 3.541206 2.429310 3.603095 10.334400 1.548933 13 C 4.649999 3.362067 4.201280 11.772524 1.536012 14 C 3.032892 5.406396 6.925538 10.122365 2.553259 15 C 1.296654 4.929669 6.483987 8.868018 2.546137 16 C 5.507922 4.198659 4.377094 12.877813 2.574837 17 C 5.473214 3.653244 4.519139 12.161081 2.547703 18 C 1.378992 6.022131 7.793591 6.865181 4.407845 19 C 6.840784 5.094332 4.849013 14.176859 3.864532 20 C 6.812751 4.642367 4.977044 13.517860 3.841982 21 C 6.040656 2.199887 1.322737 12.280419 3.533174 22 C 2.313651 6.499063 7.976499 7.768106 4.789629 23 C 7.379219 5.254940 5.111221 14.443800 4.328870 24 C 2.457148 6.729886 8.657608 5.389703 5.510387 25 C 6.436793 1.322013 1.355127 11.784867 4.084806 26 C 3.735489 7.964062 9.807262 4.831774 6.813820 27 C 2.838216 6.450225 8.552823 4.833433 5.537733 28 C 4.872698 8.807765 10.731134 3.509084 7.905293 29 C 4.220971 7.461052 9.593710 3.510731 6.830936 30 C 5.068041 8.584688 10.634892 2.595290 7.913993 31 C 6.469445 9.714056 11.779976 1.159791 9.234986 32 H 3.327489 4.962621 5.977129 10.938249 2.141368 33 H 2.951466 2.718516 4.199878 9.345360 2.163476 34 H 3.976296 3.304518 3.917401 10.975152 2.197464 35 H 2.803777 5.331230 7.108107 9.337710 2.827460 36 H 4.066483 5.510924 6.830769 11.083780 2.770463 37 H 3.275027 6.411616 7.883259 10.192384 3.500292 38 H 3.764296 1.996869 4.087487 9.635934 1.934687 39 H 5.242352 3.554712 4.842242 11.456426 2.710671 40 H 7.576861 5.913974 5.370744 15.019871 4.726424 41 H 7.552462 5.229940 5.584480 13.925202 4.710794 42 H 6.364376 3.227649 2.151829 12.875822 3.923150 43 H 3.355993 7.346600 8.722864 7.733449 5.805896 44 H 7.160212 2.101066 2.149709 11.985061 4.924146 45 H 4.091060 8.422520 10.118454 5.633873 7.122913 46 H 2.466976 5.636322 7.805905 5.652138 4.732961 47 H 5.836146 9.788837 11.652426 3.490275 8.894209 48 H 4.853321 7.544828 9.732539 3.492902 7.142968 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849595 4.491617 17 C 3.561988 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400812 5.887066 4.292280 2.217467 19 C 4.449645 4.387738 2.448794 4.871446 5.830565 20 C 4.739862 4.801621 2.438290 4.685709 6.164757 21 C 4.828277 2.528849 3.454654 6.032434 5.409216 22 C 3.915571 4.543239 6.178601 4.770853 2.436467 23 C 5.074367 5.076031 2.792961 5.197876 6.527206 24 C 4.939033 5.509460 7.016583 5.349875 3.585024 25 C 5.612300 3.474089 4.081517 6.530610 6.170597 26 C 6.159479 6.689242 8.322413 6.587509 4.722761 27 C 5.220297 5.693024 7.001625 5.434546 4.122912 28 C 7.352158 7.800723 9.418720 7.671503 5.972012 29 C 6.581483 6.961967 8.269250 6.702092 5.507725 30 C 7.534778 7.920608 9.396814 7.722631 6.301284 31 C 8.915413 9.243552 10.698132 9.036425 7.718568 32 H 1.093615 2.824084 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621741 34 H 2.744585 1.089074 2.865165 4.224256 3.062782 35 H 2.166127 4.185470 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776153 3.753196 39 H 3.745535 3.883470 2.129417 3.619035 4.932959 40 H 5.164522 5.067022 3.424223 5.655725 6.474238 41 H 5.619637 5.710781 3.422446 5.384834 7.020060 42 H 4.984792 2.864843 3.749557 6.270967 5.561879 43 H 4.950746 5.414080 7.177977 5.814494 3.496235 44 H 6.468157 4.457167 4.879807 7.254309 7.021540 45 H 6.339671 6.909305 8.604574 6.862890 4.847295 46 H 4.573980 5.045089 6.138829 4.715872 3.720031 47 H 8.288867 8.727462 10.410880 8.628950 6.866784 48 H 7.047611 7.361046 8.504289 7.054871 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501177 4.154205 6.828267 4.223148 4.787210 22 C 6.651570 7.277227 1.367455 8.006411 8.546606 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766026 1.475713 9.249693 9.138941 25 C 4.674011 4.182136 7.305862 5.286756 4.844214 26 C 9.119989 9.130663 2.510378 10.485498 10.497982 27 C 8.066255 7.523127 2.483067 9.373278 8.901617 28 C 10.307843 10.118170 3.780685 11.666200 11.498525 29 C 9.384156 8.687922 3.762728 10.673060 10.054903 30 C 10.427954 9.922266 4.269926 11.753228 11.299915 31 C 11.775220 11.141318 5.705402 13.085534 12.508580 32 H 2.753703 3.842844 4.310542 3.980992 4.812561 33 H 4.137417 4.473400 3.607810 5.461303 5.725706 34 H 2.924685 4.164682 4.682033 4.205564 5.163173 35 H 4.574991 3.832644 4.105483 5.597498 4.991554 36 H 3.392027 2.997358 5.355279 4.177804 3.849480 37 H 4.569212 4.624476 4.322837 5.536293 5.579582 38 H 3.998264 2.880396 4.907307 5.047642 4.194141 39 H 3.349861 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400893 4.638280 7.077404 4.050051 5.152033 43 H 7.568297 8.314308 2.211831 8.912770 9.570703 44 H 5.558709 4.721630 8.034102 6.054350 5.274925 45 H 9.259392 9.532733 2.740654 10.625307 10.872731 46 H 7.287488 6.550994 2.670796 8.552455 7.921229 47 H 11.248259 11.153818 4.655688 12.614225 12.531877 48 H 9.708691 8.758018 4.630040 10.943825 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794288 8.840247 0.000000 24 C 7.829225 2.538727 9.780056 0.000000 25 C 2.089990 7.711117 5.337756 8.006574 0.000000 26 C 8.953576 3.033745 11.087587 1.400235 9.207908 27 C 7.896412 3.763312 9.716020 1.400044 7.711791 28 C 9.981709 4.413861 12.185009 2.421472 10.024043 29 C 9.041982 4.946628 10.945719 2.421408 8.664108 30 C 10.022770 5.209762 12.122477 2.794415 9.778620 31 C 11.253543 6.621347 13.393863 4.229914 10.857466 32 H 4.831872 4.222486 4.841594 5.693525 5.970050 33 H 3.241122 3.836228 6.112127 4.600648 3.883503 34 H 2.645705 4.504007 5.151886 5.938377 4.135604 35 H 6.340304 4.877267 5.743008 4.911808 6.511195 36 H 6.021307 5.792497 4.343437 6.409709 6.494499 37 H 6.910458 4.659516 5.958469 5.393209 7.551613 38 H 3.708020 5.652623 5.092815 5.579094 3.189902 39 H 4.607738 7.257099 3.370057 7.384759 4.200479 40 H 4.708902 8.511650 2.161045 9.969456 6.012567 41 H 5.595790 9.416794 2.143682 9.809145 5.324045 42 H 1.080353 6.922727 4.875021 8.198013 3.149385 43 H 7.616046 1.079835 9.810053 2.943344 8.514860 44 H 3.134033 8.550262 5.900662 8.599050 1.080329 45 H 9.170621 2.746974 11.342239 2.161770 9.649731 46 H 7.207649 4.023314 8.800265 2.145806 6.904696 47 H 10.881956 5.078147 13.181350 3.404476 10.986254 48 H 9.309396 5.884894 11.086372 3.404585 8.693241 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145133 8.074217 7.523547 8.389468 33 H 5.741843 4.806954 6.813682 6.043964 6.944213 34 H 7.004600 6.341842 8.210324 7.650842 8.496006 35 H 6.206976 4.750979 7.156704 5.931214 7.039616 36 H 7.668286 6.413832 8.735323 7.651703 8.729720 37 H 6.494815 5.649430 7.607943 6.896042 7.784623 38 H 6.938046 5.164300 7.776952 6.238448 7.474492 39 H 8.777686 6.964122 9.657512 8.036329 9.329507 40 H 11.147358 10.200538 12.376773 11.527533 12.552385 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254213 8.431599 10.364937 9.635170 10.538973 43 H 2.931808 4.299619 4.260702 5.300768 5.285361 44 H 9.803785 8.153975 10.512477 8.986908 10.140248 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257833 3.317154 0.000000 34 H 9.859893 2.596396 1.778836 0.000000 35 H 8.288847 3.058563 4.272298 4.725597 0.000000 36 H 10.016863 2.494692 4.740900 4.534354 1.776170 37 H 9.103478 2.476312 4.895684 4.856779 1.774557 38 H 8.640425 4.034845 2.565181 3.477635 3.474082 39 H 10.479686 4.295665 4.508391 4.620575 3.509667 40 H 13.911356 4.513894 6.141293 4.680248 6.475784 41 H 12.960237 5.787037 6.573649 6.163897 5.544901 42 H 11.818234 4.753977 3.635546 2.542193 6.738444 43 H 6.625752 5.158461 4.667481 5.278392 5.935424 44 H 11.123634 6.907355 4.773286 5.187207 7.119063 45 H 4.584178 6.831609 6.000136 7.059256 6.641246 46 H 4.599205 5.581961 4.260920 5.806693 3.945609 47 H 2.674587 8.949792 7.729732 9.069283 8.158019 48 H 2.675619 8.054472 6.493930 8.154157 6.175089 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131715 4.675441 2.403592 0.000000 40 H 4.990410 6.194782 6.024043 4.948079 0.000000 41 H 4.508948 6.276570 4.742867 2.495744 4.297129 42 H 6.247714 7.042045 4.524315 5.262446 4.303723 43 H 6.831699 5.626759 6.640887 8.315185 9.350489 44 H 7.181751 8.308139 3.714356 4.576924 6.810721 45 H 7.950956 6.659775 7.492102 9.290216 11.199499 46 H 5.617979 5.090213 4.205204 5.936271 9.431931 47 H 9.705026 8.495805 8.823679 10.718792 13.287654 48 H 7.919688 7.341741 6.292713 8.001149 11.855524 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459965 7.592940 0.000000 44 H 5.556151 4.165025 9.356930 0.000000 45 H 11.634943 9.349121 2.297776 10.327182 0.000000 46 H 8.420655 7.811838 4.764479 7.317324 4.293870 47 H 13.172280 11.218707 4.718802 11.484645 2.456189 48 H 10.454773 9.996387 6.316744 8.892785 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632273025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210832253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2586 174. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2313 1746. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000280 -0.000002568 -0.000001739 2 9 0.000000231 -0.000001820 -0.000000366 3 9 -0.000000224 0.000001428 0.000000068 4 8 -0.000000148 0.000001256 0.000000463 5 7 0.000000114 -0.000000703 0.000002445 6 7 0.000000039 -0.000000481 -0.000001177 7 7 -0.000000036 0.000000413 0.000003091 8 7 0.000000244 -0.000000634 0.000004289 9 7 -0.000000262 0.000001519 -0.000000028 10 6 -0.000000019 0.000000119 0.000000044 11 6 0.000000046 -0.000000337 -0.000001411 12 6 0.000000196 -0.000001105 0.000001088 13 6 -0.000000121 0.000000475 0.000000077 14 6 -0.000000158 0.000000891 -0.000002415 15 6 0.000000150 -0.000000878 -0.000001473 16 6 0.000000136 -0.000000477 -0.000000239 17 6 -0.000000228 0.000001849 0.000000352 18 6 0.000000175 -0.000001160 -0.000001303 19 6 -0.000000024 -0.000000226 -0.000000220 20 6 -0.000000309 0.000002153 0.000000329 21 6 0.000000110 -0.000001336 0.000003059 22 6 0.000000314 -0.000002369 -0.000001559 23 6 -0.000000094 0.000001137 0.000000124 24 6 0.000000051 -0.000000558 -0.000001036 25 6 -0.000000076 0.000000425 0.000004275 26 6 0.000000148 -0.000001278 -0.000001371 27 6 -0.000000147 0.000000763 -0.000000446 28 6 0.000000056 -0.000000785 -0.000001068 29 6 -0.000000261 0.000001298 -0.000000218 30 6 -0.000000095 0.000000517 -0.000000472 31 6 0.000000027 0.000001283 -0.000000439 32 1 0.000000136 -0.000001094 -0.000001738 33 1 0.000000184 -0.000001127 0.000001253 34 1 0.000000264 -0.000002025 0.000000788 35 1 -0.000000234 0.000001693 -0.000002115 36 1 -0.000000181 0.000001331 -0.000002423 37 1 -0.000000087 0.000000550 -0.000003476 38 1 -0.000000172 0.000001401 0.000001445 39 1 -0.000000360 0.000002592 0.000000496 40 1 0.000000148 -0.000001016 -0.000000350 41 1 -0.000000432 0.000003202 0.000000516 42 1 0.000000301 -0.000002253 0.000002755 43 1 0.000000440 -0.000003296 -0.000001669 44 1 -0.000000128 0.000001217 0.000005016 45 1 0.000000302 -0.000002309 -0.000001807 46 1 -0.000000179 0.000001321 -0.000000232 47 1 0.000000192 -0.000001327 -0.000001358 48 1 -0.000000308 0.000002328 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005016 RMS 0.000001366 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 0.000000075 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 29 55 57 95 101 102 118 DE= -5.09D-11 DEPred=-9.46D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00256 0.00295 0.00392 0.00476 Eigenvalues --- 0.00545 0.00913 0.01043 0.01525 0.01671 Eigenvalues --- 0.01749 0.01879 0.01985 0.02063 0.02091 Eigenvalues --- 0.02104 0.02150 0.02168 0.02182 0.02190 Eigenvalues --- 0.02212 0.02219 0.02226 0.02237 0.02263 Eigenvalues --- 0.02277 0.02283 0.02334 0.02456 0.02467 Eigenvalues --- 0.02529 0.02793 0.03140 0.03889 0.04344 Eigenvalues --- 0.04744 0.05179 0.05302 0.05579 0.05603 Eigenvalues --- 0.05691 0.05849 0.06502 0.06771 0.06937 Eigenvalues --- 0.07633 0.08246 0.08659 0.09308 0.12118 Eigenvalues --- 0.12407 0.14225 0.14993 0.15358 0.15736 Eigenvalues --- 0.15954 0.15991 0.15996 0.16004 0.16013 Eigenvalues --- 0.16026 0.16066 0.16132 0.16347 0.16584 Eigenvalues --- 0.17486 0.18731 0.20379 0.20929 0.21839 Eigenvalues --- 0.22110 0.22594 0.22750 0.23199 0.23708 Eigenvalues --- 0.24081 0.24287 0.24391 0.24901 0.24997 Eigenvalues --- 0.25198 0.25464 0.25727 0.26191 0.27343 Eigenvalues --- 0.28020 0.29429 0.29902 0.31376 0.32376 Eigenvalues --- 0.32603 0.33614 0.34112 0.34468 0.34535 Eigenvalues --- 0.34617 0.34699 0.34848 0.35053 0.35165 Eigenvalues --- 0.35476 0.35491 0.35515 0.35603 0.35658 Eigenvalues --- 0.35725 0.35900 0.36022 0.36114 0.36496 Eigenvalues --- 0.37316 0.39447 0.41891 0.42054 0.42679 Eigenvalues --- 0.42864 0.43700 0.44495 0.45701 0.45885 Eigenvalues --- 0.46638 0.47017 0.47437 0.47731 0.47878 Eigenvalues --- 0.48064 0.49435 0.50032 0.50887 0.51252 Eigenvalues --- 0.52464 0.53630 0.54838 0.55949 0.61648 Eigenvalues --- 0.63537 0.66949 1.27894 Eigenvalue 1 is 1.79D-05 Eigenvector: D14 D15 D19 D18 D13 1 -0.34156 -0.33038 0.32077 0.29886 -0.29045 D8 D92 D91 D90 D89 1 -0.25747 -0.23210 -0.23046 -0.21587 -0.21423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.22691229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: -0.07118 1.07118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 -0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87535 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 -0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 -0.00000 -0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11144 A59 2.25046 0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10008 A80 2.09385 -0.00000 -0.00000 0.00000 0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 0.00000 0.00000 2.09640 A82 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 -0.00000 0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00001 -0.00001 3.14110 D3 -0.00556 -0.00000 -0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12239 D5 -2.83763 0.00000 -0.00000 0.00001 0.00001 -2.83762 D6 -0.75214 -0.00000 -0.00000 0.00001 0.00001 -0.75214 D7 1.36228 0.00000 -0.00000 0.00001 0.00001 1.36228 D8 3.03666 0.00000 0.00000 -0.00001 -0.00000 3.03666 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 0.00000 -1.03001 D11 1.05495 0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 0.00000 3.11938 D13 1.96927 -0.00000 0.00000 -0.00001 -0.00000 1.96927 D14 -2.22896 0.00000 0.00001 -0.00001 -0.00000 -2.22896 D15 -0.16452 -0.00000 0.00000 -0.00001 -0.00000 -0.16452 D16 -0.01686 -0.00000 -0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 -0.00000 0.00001 0.00000 -3.02801 D19 0.11924 -0.00000 -0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00609 D21 -3.13999 -0.00000 -0.00000 0.00001 0.00001 -3.13998 D22 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D23 -3.12655 -0.00000 -0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 0.00001 0.00001 -0.91326 D31 1.25626 -0.00000 -0.00000 0.00001 0.00001 1.25627 D32 -2.98095 -0.00000 -0.00000 0.00001 0.00001 -2.98094 D33 -2.98383 -0.00000 0.00000 0.00001 0.00001 -2.98382 D34 -0.81430 -0.00000 0.00000 0.00001 0.00001 -0.81429 D35 1.23168 -0.00000 0.00000 0.00001 0.00001 1.23169 D36 1.18260 -0.00000 0.00000 0.00001 0.00001 1.18261 D37 -2.93106 0.00000 0.00000 0.00001 0.00001 -2.93105 D38 -0.88508 -0.00000 -0.00000 0.00001 0.00001 -0.88507 D39 1.23354 0.00000 0.00000 -0.00001 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00001 -0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 -0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00001 -0.00001 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00001 -0.00001 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00001 -0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00000 -0.00000 -3.06490 D49 0.07177 -0.00000 0.00000 0.00000 0.00000 0.07177 D50 1.15601 -0.00000 0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 0.00000 0.00000 0.00000 0.00000 -0.96255 D53 2.17411 0.00000 0.00000 0.00000 0.00001 2.17412 D54 1.11830 -0.00000 -0.00000 0.00001 0.00001 1.11831 D55 -0.98359 -0.00000 -0.00000 0.00001 0.00001 -0.98359 D56 -3.07230 -0.00000 -0.00000 0.00001 0.00001 -3.07229 D57 -1.07046 0.00000 -0.00000 0.00001 0.00000 -1.07046 D58 3.11083 0.00000 -0.00000 0.00001 0.00000 3.11083 D59 1.02213 0.00000 -0.00000 0.00001 0.00000 1.02213 D60 -3.12345 -0.00000 -0.00000 0.00001 0.00000 -3.12344 D61 1.05785 -0.00000 -0.00000 0.00001 0.00000 1.05785 D62 -1.03086 -0.00000 -0.00000 0.00001 0.00001 -1.03085 D63 1.93027 -0.00000 -0.00002 0.00007 0.00005 1.93032 D64 -1.21955 -0.00000 -0.00002 0.00006 0.00004 -1.21951 D65 -2.17294 -0.00000 -0.00002 0.00007 0.00005 -2.17289 D66 0.96042 -0.00000 -0.00002 0.00006 0.00004 0.96046 D67 -0.10464 -0.00000 -0.00002 0.00007 0.00005 -0.10459 D68 3.02873 -0.00000 -0.00002 0.00006 0.00004 3.02877 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 -0.00000 -0.00000 -0.00000 -3.13426 D74 0.01503 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00001 0.00001 -3.12305 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92866 0.00000 0.00002 0.00006 0.00008 -2.92858 D90 0.21465 0.00000 0.00001 0.00006 0.00007 0.21472 D91 0.22803 0.00000 0.00002 0.00006 0.00008 0.22811 D92 -2.91185 -0.00000 0.00001 0.00006 0.00008 -2.91177 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 0.00000 0.00000 0.02509 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00001 -3.11821 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D108 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000468 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.103247D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757868 -1.710448 2.595244 2 9 0 -3.549818 -0.978183 1.772354 3 9 0 -6.993199 -0.952005 -1.391973 4 8 0 -0.814885 0.230044 -1.271382 5 7 0 -2.110051 2.017361 0.699173 6 7 0 1.553232 -1.056706 0.251104 7 7 0 -1.842762 2.724420 -0.423269 8 7 0 -3.649852 3.570829 0.627649 9 7 0 8.624494 1.004156 -1.666964 10 6 0 -1.512277 -0.225117 -0.138780 11 6 0 -0.879987 -1.585536 0.283942 12 6 0 -1.358395 0.815111 0.998516 13 6 0 -2.998294 -0.432529 -0.467520 14 6 0 -0.817027 -2.562837 -0.894308 15 6 0 0.486851 -1.414929 0.895946 16 6 0 -3.943195 -0.794290 0.490878 17 6 0 -3.470609 -0.256821 -1.768112 18 6 0 2.655275 -0.988024 1.077180 19 6 0 -5.286950 -0.974718 0.214152 20 6 0 -4.810353 -0.427899 -2.098986 21 6 0 -3.193718 2.528201 1.301817 22 6 0 2.412477 -1.306240 2.384743 23 6 0 -5.696828 -0.783864 -1.096098 24 6 0 3.949614 -0.574724 0.501335 25 6 0 -2.792979 3.643546 -0.419657 26 6 0 5.148118 -0.723278 1.209981 27 6 0 3.983934 -0.018566 -0.783045 28 6 0 6.352226 -0.316932 0.657942 29 6 0 5.182962 0.389254 -1.346045 30 6 0 6.372885 0.242844 -0.624759 31 6 0 7.618154 0.663714 -1.201676 32 1 0 -1.534020 -2.002948 1.054657 33 1 0 -0.302984 1.077055 1.095150 34 1 0 -1.721698 0.427271 1.949133 35 1 0 -0.154832 -2.176512 -1.669774 36 1 0 -1.811724 -2.712846 -1.320722 37 1 0 -0.436297 -3.529607 -0.556686 38 1 0 -1.005245 1.178507 -1.369945 39 1 0 -2.756069 0.014912 -2.535257 40 1 0 -5.984587 -1.252026 0.993910 41 1 0 -5.164925 -0.289109 -3.112945 42 1 0 -3.601789 2.117781 2.214064 43 1 0 3.096842 -1.312919 3.219994 44 1 0 -2.862491 4.390539 -1.197013 45 1 0 5.149750 -1.171232 2.197537 46 1 0 3.056626 0.091025 -1.332741 47 1 0 7.276222 -0.436574 1.212006 48 1 0 5.201905 0.821665 -2.339979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446293 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603244 4.266615 6.291530 0.000000 5 N 5.071154 3.492554 6.085652 2.958892 0.000000 6 N 2.560268 5.325550 8.703570 3.095426 4.803154 7 N 5.961774 4.630774 6.401679 2.828028 1.353237 8 N 7.154810 4.691893 5.976024 4.775374 2.188462 9 N 9.349829 12.805173 15.742126 9.479326 11.038825 10 C 3.851578 2.893288 5.669159 1.405814 2.467428 11 C 2.835540 3.116448 6.370355 2.391569 3.829666 12 C 3.661496 2.935484 6.370884 2.406272 1.449137 13 C 5.012220 2.370433 4.133247 2.419188 2.855189 14 C 3.922223 4.134049 6.402152 2.818221 5.018895 15 C 1.745966 4.153737 7.835816 3.016249 4.308506 16 C 5.231414 1.353050 3.587830 3.733784 3.362913 17 C 6.247554 3.614075 3.610180 2.745296 3.620845 18 C 2.535068 6.243921 9.959471 4.363650 5.646553 19 C 6.538404 2.333588 2.343382 4.863910 4.390953 20 C 7.394985 4.108410 2.353587 4.132987 4.593541 21 C 5.937519 3.555691 5.814154 4.190671 1.341071 22 C 1.716225 6.002634 10.141785 5.113050 5.860097 23 C 7.493175 3.588235 1.340295 4.989198 4.892324 24 C 3.982658 7.617070 11.111801 5.146905 6.593754 25 C 7.096717 5.170889 6.301296 4.036123 2.088696 26 C 4.708265 8.719825 12.419101 6.528659 7.775156 27 C 4.968179 8.013011 11.033564 4.830004 6.593832 28 C 6.082094 9.986473 13.516872 7.442375 8.778426 29 C 6.286809 9.373140 12.249898 6.000425 7.747367 30 C 6.761079 10.280910 13.441298 7.216809 8.767093 31 C 8.192483 11.673230 14.701646 8.444470 10.004177 32 H 2.776998 2.372483 6.073970 3.303614 4.076894 33 H 3.338542 3.901864 7.420367 2.565141 2.075202 34 H 3.336997 2.312698 6.391722 3.351556 2.059516 35 H 4.386413 4.980981 6.952687 2.527033 5.198400 36 H 4.789822 3.949323 5.472963 3.107526 5.152070 37 H 3.830148 4.650614 7.094696 3.845659 5.928532 38 H 5.213190 4.582599 6.355719 0.972386 2.491088 39 H 6.453422 4.491302 4.493918 2.326339 3.858584 40 H 6.945151 2.570810 2.607633 5.835572 5.078168 41 H 8.347641 5.191295 2.596875 4.752234 5.402250 42 H 5.814400 3.127747 5.824839 4.845485 2.128442 43 H 2.453394 6.810712 11.099974 6.152625 6.675106 44 H 8.044268 6.173551 6.755999 4.637665 3.129482 45 H 4.442697 8.712092 12.664275 7.040870 8.069507 46 H 4.894758 7.377664 10.103980 3.874492 5.876563 47 H 6.784176 10.854054 14.514226 8.489853 9.715293 48 H 7.107565 9.835822 12.359821 6.139518 8.008173 6 7 8 9 10 6 N 0.000000 7 N 5.126838 0.000000 8 N 6.973374 2.255307 0.000000 9 N 7.611103 10.680335 12.748044 0.000000 10 C 3.200140 2.981597 4.423329 10.324757 0.000000 11 C 2.490239 4.472450 5.863309 10.042296 1.558598 12 C 3.541171 2.429310 3.603095 10.334341 1.548934 13 C 4.649990 3.362074 4.201285 11.772508 1.536013 14 C 3.032907 5.406394 6.925540 10.122389 2.553259 15 C 1.296654 4.929668 6.483985 8.868017 2.546139 16 C 5.507908 4.198667 4.377102 12.877791 2.574837 17 C 5.473210 3.653258 4.519149 12.161078 2.547703 18 C 1.378991 6.022120 7.793577 6.865179 4.407843 19 C 6.840773 5.094346 4.849028 14.176841 3.864533 20 C 6.812747 4.642385 4.977060 13.517860 3.841983 21 C 6.040619 2.199887 1.322737 12.280330 3.533174 22 C 2.313652 6.499094 7.976529 7.768102 4.789645 23 C 7.379211 5.254958 5.111240 14.443794 4.328870 24 C 2.457147 6.729850 8.657566 5.389702 5.510375 25 C 6.436757 1.322013 1.355127 11.784772 4.084806 26 C 3.735482 7.964078 9.807280 4.831773 6.813824 27 C 2.838224 6.450100 8.552689 4.833433 5.537696 28 C 4.872692 8.807762 10.731130 3.509083 7.905290 29 C 4.220975 7.460920 9.593565 3.510732 6.830899 30 C 5.068040 8.584619 10.634814 2.595290 7.913972 31 C 6.469444 9.713978 11.779886 1.159791 9.234963 32 H 3.327491 4.962620 5.977129 10.938250 2.141366 33 H 2.951421 2.718515 4.199880 9.345291 2.163476 34 H 3.976261 3.304519 3.917404 10.975093 2.197464 35 H 2.803787 5.331231 7.108111 9.337731 2.827463 36 H 4.066493 5.510921 6.830771 11.083800 2.770461 37 H 3.275055 6.411615 7.883259 10.192431 3.500291 38 H 3.764277 1.996867 4.087485 9.635896 1.934686 39 H 5.242351 3.554723 4.842248 11.456428 2.710670 40 H 7.576848 5.913987 5.370761 15.019850 4.726424 41 H 7.552461 5.229960 5.584498 13.925211 4.710795 42 H 6.364340 3.227648 2.151830 12.875735 3.923150 43 H 3.355993 7.346643 8.722908 7.733443 5.805916 44 H 7.160176 2.101066 2.149710 11.984960 4.924145 45 H 4.091047 8.422586 10.118532 5.633873 7.122929 46 H 2.466991 5.636126 7.805704 5.652138 4.732903 47 H 5.836139 9.788865 11.652461 3.490273 8.894215 48 H 4.853329 7.544640 9.732334 3.492902 7.142918 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526133 2.528861 0.000000 14 C 1.532107 3.909782 3.078683 0.000000 15 C 1.507282 2.896296 3.869157 2.494553 0.000000 16 C 3.170511 3.086918 1.393641 3.849600 4.491611 17 C 3.561985 3.642077 1.394810 3.622533 4.909165 18 C 3.672100 4.400799 5.887063 4.292281 2.217466 19 C 4.449640 4.387740 2.448794 4.871449 5.830557 20 C 4.739858 4.801626 2.438290 4.685708 6.164755 21 C 4.828277 2.528849 3.454658 6.032436 5.409213 22 C 3.915570 4.543262 6.178610 4.770839 2.436467 23 C 5.074362 5.076035 2.792961 5.197877 6.527201 24 C 4.939033 5.509428 7.016575 5.349886 3.585023 25 C 5.612299 3.474089 4.081523 6.530610 6.170596 26 C 6.159471 6.689250 8.322414 6.587485 4.722755 27 C 5.220305 5.692930 7.001602 5.434603 4.122915 28 C 7.352151 7.800717 9.418718 7.671489 5.972007 29 C 6.581490 6.961873 8.269226 6.702147 5.507727 30 C 7.534777 7.920556 9.396800 7.722651 6.301282 31 C 8.915413 9.243495 10.698117 9.036447 7.718566 32 H 1.093615 2.824085 2.631983 2.150818 2.110657 33 H 2.842602 1.091717 3.462005 4.179832 2.621737 34 H 2.744582 1.089074 2.865164 4.224255 3.062775 35 H 2.166127 4.185468 3.545726 1.090457 2.752214 36 H 2.171154 4.246275 2.708459 1.092591 3.446977 37 H 2.164007 4.705900 4.020407 1.092515 2.726574 38 H 3.223503 2.422061 2.716994 3.776150 3.753201 39 H 3.745531 3.883473 2.129416 3.619031 4.932962 40 H 5.164517 5.067025 3.424223 5.655729 6.474229 41 H 5.619632 5.710787 3.422446 5.384832 7.020060 42 H 4.984791 2.864843 3.749557 6.270970 5.561875 43 H 4.950746 5.414112 7.177989 5.814477 3.496236 44 H 6.468154 4.457166 4.879814 7.254308 7.021539 45 H 6.339655 6.909353 8.604582 6.862834 4.847284 46 H 4.573996 5.044945 6.138793 4.715972 3.720038 47 H 8.288857 8.727480 10.410884 8.628918 6.866778 48 H 7.047623 7.360919 8.504256 7.054953 6.140464 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627298 6.793879 0.000000 19 C 1.383766 2.782776 7.988988 0.000000 20 C 2.755649 1.390560 8.132488 2.424203 0.000000 21 C 3.501183 4.154212 6.828251 4.223160 4.787221 22 C 6.651570 7.277238 1.367455 8.006407 8.546612 23 C 2.365128 2.384413 8.632638 1.386066 1.385039 24 C 7.895869 7.766027 1.475713 9.249680 9.138941 25 C 4.674020 4.182150 7.305849 5.286773 4.844234 26 C 9.119985 9.130667 2.510377 10.485492 10.497984 27 C 8.066225 7.523120 2.483067 9.373255 8.901614 28 C 10.307835 10.118174 3.780684 11.666192 11.498527 29 C 9.384125 8.687914 3.762727 10.673036 10.054900 30 C 10.427934 9.922263 4.269925 11.753212 11.299914 31 C 11.775199 11.141315 5.705400 13.085516 12.508580 32 H 2.753693 3.842833 4.310542 3.980978 4.812546 33 H 4.137417 4.473405 3.607793 5.461305 5.725711 34 H 2.924682 4.164683 4.682014 4.205562 5.163174 35 H 4.575002 3.832657 4.105479 5.597510 4.991568 36 H 3.392038 2.997351 5.355280 4.177813 3.849474 37 H 4.569210 4.624471 4.322843 5.536288 5.579574 38 H 3.998267 2.880404 4.907309 5.047647 4.194149 39 H 3.349861 1.083013 6.583177 3.865744 2.146275 40 H 2.151708 3.865138 8.644296 1.082415 3.409401 41 H 3.838668 2.163406 8.899503 3.399194 1.083097 42 H 3.400895 4.638284 7.077385 4.050058 5.152040 43 H 7.568300 8.314323 2.211830 8.912768 9.570713 44 H 5.558718 4.721643 8.034091 6.054367 5.274946 45 H 9.259396 9.532739 2.740652 10.625307 10.872732 46 H 7.287446 6.550981 2.670795 8.552423 7.921223 47 H 11.248258 11.153824 4.655688 12.614222 12.531881 48 H 9.708651 8.758006 4.630040 10.943795 10.092809 21 22 23 24 25 21 C 0.000000 22 C 6.877870 0.000000 23 C 4.794302 8.840247 0.000000 24 C 7.829183 2.538726 9.780050 0.000000 25 C 2.089990 7.711149 5.337778 8.006535 0.000000 26 C 8.953591 3.033750 11.087584 1.400235 9.207926 27 C 7.896287 3.763305 9.716009 1.400044 7.711657 28 C 9.981703 4.413864 12.185006 2.421472 10.024040 29 C 9.041849 4.946621 10.945708 2.421407 8.663963 30 C 10.022696 5.209760 12.122469 2.794414 9.778544 31 C 11.253460 6.621344 13.393856 4.229913 10.857378 32 H 4.831873 4.222484 4.841578 5.693526 5.970048 33 H 3.241123 3.836258 6.112131 4.600607 3.883503 34 H 2.645707 4.504023 5.151887 5.938342 4.135606 35 H 6.340308 4.877249 5.743021 4.911814 6.511197 36 H 6.021311 5.792485 4.343439 6.409717 6.494497 37 H 6.910459 4.659493 5.958461 5.393232 7.551613 38 H 3.708018 5.652652 5.092823 5.579081 3.189899 39 H 4.607742 7.257114 3.370057 7.384764 4.200489 40 H 4.708915 8.511642 2.161045 9.969440 6.012584 41 H 5.595803 9.416802 2.143682 9.809150 5.324068 42 H 1.080353 6.922749 4.875029 8.197971 3.149384 43 H 7.616085 1.079835 9.810055 2.943342 8.514905 44 H 3.134032 8.550295 5.900686 8.599012 1.080329 45 H 9.170691 2.746987 11.342237 2.161770 9.649806 46 H 7.207463 4.023302 8.800249 2.145806 6.904492 47 H 10.881985 5.078154 13.181350 3.404476 10.986288 48 H 9.309212 5.884886 11.086358 3.404585 8.693033 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788239 0.000000 29 C 2.787868 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399678 1.399145 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805340 6.145139 8.074213 7.523553 8.389468 33 H 5.741855 4.806835 6.813675 6.043849 6.944150 34 H 7.004605 6.341751 8.210315 7.650750 8.495953 35 H 6.206944 4.751042 7.156682 5.931273 7.039633 36 H 7.668262 6.413882 8.735307 7.651751 8.729736 37 H 6.494789 5.649521 7.607933 6.896131 7.784663 38 H 6.938061 5.164236 7.776956 6.238381 7.474461 39 H 8.777693 6.964122 9.657519 8.036328 9.329510 40 H 11.147349 10.200510 12.376762 11.527504 12.552365 41 H 11.190847 9.444747 12.118793 10.519548 11.815038 42 H 9.254225 8.431479 10.364929 9.635043 10.538901 43 H 2.931819 4.299606 4.260707 5.300755 5.285356 44 H 9.803806 8.153839 10.512476 8.986758 10.140169 45 H 1.084404 3.401711 2.132165 3.872104 3.385413 46 H 3.391587 1.083547 3.871721 2.147190 3.394387 47 H 2.147331 3.872225 1.084006 3.406956 2.156694 48 H 3.871944 2.147902 3.406929 1.084086 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257765 3.317154 0.000000 34 H 9.859835 2.596396 1.778836 0.000000 35 H 8.288867 3.058563 4.272289 4.725595 0.000000 36 H 10.016882 2.494695 4.740895 4.534357 1.776170 37 H 9.103523 2.476310 4.895679 4.856775 1.774557 38 H 8.640390 4.034843 2.565182 3.477635 3.474083 39 H 10.479689 4.295654 4.508395 4.620575 3.509677 40 H 13.911335 4.513881 6.141294 4.680247 6.475796 41 H 12.960245 5.787022 6.573656 6.163899 5.544914 42 H 11.818152 4.753977 3.635546 2.542195 6.738447 43 H 6.625746 5.158460 4.667521 5.278416 5.935403 44 H 11.123541 6.907353 4.773286 5.187209 7.119064 45 H 4.584179 6.831597 6.000197 7.059300 6.641180 46 H 4.599205 5.581973 4.260738 5.806560 3.945729 47 H 2.674586 8.949785 7.729754 9.069297 8.157978 48 H 2.675619 8.054482 6.493777 8.154036 6.175182 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974350 4.811593 0.000000 39 H 3.131700 4.675436 2.403599 0.000000 40 H 4.990422 6.194776 6.024048 4.948079 0.000000 41 H 4.508938 6.276561 4.742878 2.495745 4.297129 42 H 6.247720 7.042045 4.524312 5.262447 4.303732 43 H 6.831685 5.626730 6.640924 8.315204 9.350482 44 H 7.181747 8.308137 3.714352 4.576934 6.810739 45 H 7.950902 6.659699 7.492140 9.290223 11.199497 46 H 5.618066 5.090358 4.205092 5.936266 9.431895 47 H 9.704993 8.495768 8.823698 10.718800 13.287648 48 H 7.919763 7.341867 6.292616 8.001146 11.855489 41 42 43 44 45 41 H 0.000000 42 H 6.050913 0.000000 43 H 10.459976 7.592974 0.000000 44 H 5.556177 4.165025 9.356977 0.000000 45 H 11.634943 9.349189 2.297809 10.327259 0.000000 46 H 8.420661 7.811662 4.764459 7.317116 4.293870 47 H 13.172285 11.218734 4.718815 11.484681 2.456191 48 H 10.454782 9.996212 6.316727 8.892565 4.956148 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833287 0.0628134 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634932315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7213491673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2822 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000291 -0.000002512 -0.000002117 2 9 0.000000140 -0.000001886 -0.000000288 3 9 -0.000000601 0.000001466 -0.000000001 4 8 -0.000000116 0.000001449 0.000000551 5 7 -0.000000598 -0.000000126 0.000002620 6 7 -0.000000057 -0.000000615 -0.000001063 7 7 0.000000193 0.000000513 0.000002783 8 7 0.000000639 -0.000000861 0.000004522 9 7 -0.000000610 0.000001517 0.000000150 10 6 -0.000000302 -0.000000140 0.000000287 11 6 0.000000107 -0.000000208 -0.000001615 12 6 0.000000461 -0.000001324 0.000000899 13 6 -0.000000067 0.000000676 -0.000000243 14 6 -0.000000232 0.000000995 -0.000002344 15 6 0.000000067 -0.000000911 -0.000001215 16 6 0.000000391 -0.000000423 -0.000000229 17 6 0.000000146 0.000001950 0.000000760 18 6 0.000000224 -0.000000930 -0.000001297 19 6 -0.000000452 -0.000000165 -0.000000439 20 6 -0.000000597 0.000002025 0.000000301 21 6 0.000000019 -0.000001706 0.000003112 22 6 0.000000405 -0.000002495 -0.000001459 23 6 0.000000505 0.000001108 0.000000338 24 6 0.000000199 -0.000000593 -0.000001067 25 6 -0.000000033 0.000000188 0.000004117 26 6 0.000000026 -0.000001310 -0.000001580 27 6 -0.000000273 0.000000723 -0.000000056 28 6 -0.000000121 -0.000000543 -0.000001345 29 6 0.000000050 0.000001240 -0.000000186 30 6 -0.000000259 0.000000443 -0.000000263 31 6 0.000000604 0.000001379 -0.000000726 32 1 0.000000247 -0.000001297 -0.000001648 33 1 0.000000243 -0.000001132 0.000001247 34 1 0.000000225 -0.000001839 0.000000630 35 1 -0.000000307 0.000001641 -0.000002049 36 1 -0.000000231 0.000001291 -0.000002483 37 1 -0.000000037 0.000000469 -0.000003537 38 1 -0.000000208 0.000001481 0.000001364 39 1 -0.000000386 0.000002579 0.000000443 40 1 0.000000214 -0.000000987 -0.000000360 41 1 -0.000000398 0.000003223 0.000000540 42 1 0.000000238 -0.000002166 0.000002770 43 1 0.000000504 -0.000003326 -0.000001717 44 1 -0.000000139 0.000001262 0.000005032 45 1 0.000000227 -0.000002348 -0.000001653 46 1 -0.000000260 0.000001201 -0.000000354 47 1 0.000000189 -0.000001212 -0.000001311 48 1 -0.000000274 0.000002239 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005032 RMS 0.000001381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000158 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 29 55 57 65 95 101 102 119 DE= 1.36D-10 DEPred=-1.10D-10 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00003 0.00264 0.00283 0.00329 0.00385 Eigenvalues --- 0.00545 0.00882 0.01040 0.01525 0.01654 Eigenvalues --- 0.01726 0.01829 0.01890 0.02042 0.02091 Eigenvalues --- 0.02098 0.02151 0.02167 0.02175 0.02189 Eigenvalues --- 0.02207 0.02217 0.02233 0.02240 0.02260 Eigenvalues --- 0.02275 0.02283 0.02330 0.02354 0.02460 Eigenvalues --- 0.02525 0.02788 0.02833 0.03886 0.04331 Eigenvalues --- 0.04794 0.05114 0.05358 0.05595 0.05607 Eigenvalues --- 0.05692 0.05835 0.06473 0.06714 0.06969 Eigenvalues --- 0.07744 0.08175 0.08474 0.09308 0.12153 Eigenvalues --- 0.12298 0.14271 0.14980 0.15397 0.15666 Eigenvalues --- 0.15943 0.15984 0.15994 0.16003 0.16010 Eigenvalues --- 0.16024 0.16058 0.16124 0.16315 0.16515 Eigenvalues --- 0.17482 0.19295 0.20100 0.20877 0.21830 Eigenvalues --- 0.22079 0.22605 0.22699 0.23081 0.23661 Eigenvalues --- 0.23993 0.24267 0.24360 0.24903 0.24991 Eigenvalues --- 0.25209 0.25430 0.25658 0.26142 0.27297 Eigenvalues --- 0.27965 0.29214 0.29866 0.31218 0.32378 Eigenvalues --- 0.32599 0.33517 0.33966 0.34387 0.34516 Eigenvalues --- 0.34561 0.34669 0.34871 0.34907 0.35124 Eigenvalues --- 0.35403 0.35496 0.35519 0.35560 0.35658 Eigenvalues --- 0.35723 0.35867 0.36014 0.36063 0.36374 Eigenvalues --- 0.37323 0.39024 0.41846 0.41999 0.42672 Eigenvalues --- 0.42809 0.43692 0.44438 0.45651 0.45904 Eigenvalues --- 0.46619 0.46913 0.47347 0.47545 0.47874 Eigenvalues --- 0.48050 0.49284 0.49519 0.50839 0.51200 Eigenvalues --- 0.52410 0.53658 0.54915 0.55790 0.61117 Eigenvalues --- 0.63560 0.66793 1.27844 Eigenvalue 1 is 2.57D-05 Eigenvector: D14 D19 D15 D18 D13 1 -0.33866 0.32624 -0.32548 0.31532 -0.29113 D8 D5 D65 D67 D6 1 -0.27437 -0.17452 0.16601 0.16140 -0.16132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.61587489D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021662 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00001 0.00002 3.29941 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55689 0.00000 0.00000 0.00002 0.00002 2.55691 R4 2.53279 0.00000 -0.00000 0.00001 0.00001 2.53280 R5 2.65660 0.00000 -0.00000 -0.00001 -0.00001 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83755 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55724 R8 2.73847 0.00000 -0.00000 0.00001 0.00001 2.73848 R9 2.53426 -0.00000 0.00000 -0.00001 -0.00001 2.53425 R10 2.45032 -0.00000 0.00000 -0.00002 -0.00002 2.45030 R11 2.60592 0.00000 -0.00000 0.00001 0.00001 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00001 -0.00001 2.19168 R16 2.94532 0.00000 -0.00000 0.00001 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00002 -0.00002 2.92704 R18 2.90264 -0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00001 -0.00001 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06664 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 -0.00001 -0.00002 2.63358 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06456 R29 2.61494 0.00000 -0.00000 0.00002 0.00001 2.61495 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00001 2.62777 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58411 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00001 2.78869 R34 2.61929 -0.00000 0.00000 -0.00002 -0.00002 2.61927 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61735 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04675 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00001 -0.00001 2.64606 R41 2.64570 -0.00000 0.00000 -0.00001 -0.00000 2.64569 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61831 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61914 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00001 -0.00001 2.64500 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00002 0.00002 2.71272 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00002 0.00002 1.87588 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00001 0.00001 1.91062 A5 2.26833 -0.00000 0.00000 0.00002 0.00002 2.26836 A6 1.95313 0.00000 -0.00000 0.00001 0.00001 1.95315 A7 1.79161 -0.00000 0.00000 0.00001 0.00001 1.79162 A8 1.79071 0.00000 -0.00000 0.00002 0.00002 1.79074 A9 1.87535 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90163 0.00000 0.00001 0.00001 0.00001 1.90164 A11 1.92967 -0.00000 -0.00000 0.00001 0.00001 1.92968 A12 1.92489 -0.00000 -0.00000 -0.00001 -0.00001 1.92488 A13 1.90992 0.00000 -0.00001 0.00002 0.00001 1.90993 A14 1.92191 -0.00000 0.00000 -0.00003 -0.00002 1.92189 A15 1.94428 0.00000 0.00000 -0.00001 -0.00001 1.94428 A16 1.95973 -0.00000 0.00001 -0.00003 -0.00002 1.95971 A17 1.85633 0.00000 -0.00000 0.00002 0.00002 1.85635 A18 1.92537 0.00000 -0.00001 0.00002 0.00001 1.92538 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87483 A21 1.93260 0.00000 0.00000 0.00001 0.00001 1.93261 A22 1.89723 0.00000 -0.00000 -0.00001 -0.00001 1.89722 A23 1.87834 -0.00000 0.00000 -0.00001 -0.00001 1.87833 A24 1.89882 -0.00000 -0.00000 0.00003 0.00003 1.89885 A25 1.94829 -0.00000 -0.00000 -0.00002 -0.00002 1.94827 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00001 0.00001 2.14578 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00001 -0.00001 2.03124 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00001 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92870 A32 1.91891 0.00000 -0.00000 0.00002 0.00002 1.91893 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00001 -0.00001 1.89825 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00001 -0.00001 1.98572 A37 2.11388 0.00000 -0.00000 -0.00000 -0.00001 2.11388 A38 2.18355 0.00000 0.00000 0.00001 0.00001 2.18357 A39 2.08228 0.00000 -0.00000 0.00001 0.00001 2.08230 A40 2.04205 -0.00000 0.00000 -0.00002 -0.00002 2.04204 A41 2.15883 -0.00000 0.00000 0.00001 0.00001 2.15884 A42 2.13249 0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00001 -0.00001 2.00349 A46 2.07275 0.00000 -0.00000 -0.00001 -0.00001 2.07274 A47 2.20686 -0.00000 -0.00000 0.00002 0.00002 2.20688 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00002 -0.00002 2.11205 A50 2.12430 0.00000 -0.00000 0.00002 0.00002 2.12432 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 0.00000 0.00000 2.12046 A53 2.09586 0.00000 -0.00000 -0.00000 -0.00001 2.09586 A54 1.92823 -0.00000 0.00000 -0.00002 -0.00002 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3.13975 -0.00000 0.00000 -0.00002 -0.00001 3.13974 D98 -0.00244 -0.00000 0.00000 -0.00001 -0.00001 -0.00245 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.13915 0.00000 -0.00000 0.00001 0.00001 3.13916 D101 -3.13019 0.00000 -0.00001 0.00002 0.00001 -3.13018 D102 0.02509 -0.00000 0.00001 0.00000 0.00001 0.02509 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11821 -0.00000 0.00001 -0.00002 -0.00001 -3.11822 D105 3.13221 0.00000 0.00000 -0.00001 -0.00001 3.13220 D106 -0.00740 -0.00000 0.00000 -0.00002 -0.00002 -0.00741 D107 -0.00772 0.00000 -0.00000 0.00001 0.00001 -0.00771 D108 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00001 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00001 -0.00001 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00001 0.00001 0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 0.00001 0.00000 -0.01181 D113 0.00120 -0.00000 0.00001 -0.00001 -0.00001 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00001 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00001 0.00099 D117 -0.00154 0.00000 -0.00000 0.00001 0.00001 -0.00154 D118 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 D119 3.13329 0.00000 -0.00001 0.00001 0.00000 3.13329 D120 -0.00532 0.00000 -0.00000 0.00001 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14110 0.00000 -0.00001 0.00001 -0.00000 -3.14110 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001035 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-2.280218D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757777 -1.710303 2.595253 2 9 0 -3.549851 -0.978433 1.772286 3 9 0 -6.993245 -0.951970 -1.392028 4 8 0 -0.814907 0.229983 -1.271395 5 7 0 -2.110047 2.017264 0.699187 6 7 0 1.553221 -1.056811 0.251075 7 7 0 -1.842651 2.724379 -0.423192 8 7 0 -3.649456 3.571108 0.627922 9 7 0 8.624444 1.004141 -1.667043 10 6 0 -1.512303 -0.225213 -0.138814 11 6 0 -0.879998 -1.585638 0.283880 12 6 0 -1.358451 0.814967 0.998519 13 6 0 -2.998322 -0.432613 -0.467554 14 6 0 -0.817015 -2.562899 -0.894398 15 6 0 0.486827 -1.414998 0.895898 16 6 0 -3.943220 -0.794429 0.490814 17 6 0 -3.470645 -0.256812 -1.768134 18 6 0 2.655229 -0.987978 1.077191 19 6 0 -5.286987 -0.974823 0.214087 20 6 0 -4.810390 -0.427857 -2.099008 21 6 0 -3.193549 2.528295 1.301956 22 6 0 2.412377 -1.306033 2.384782 23 6 0 -5.696867 -0.783878 -1.096139 24 6 0 3.949565 -0.574695 0.501335 25 6 0 -2.792640 3.643736 -0.419436 26 6 0 5.148038 -0.722961 1.210087 27 6 0 3.983913 -0.018824 -0.783166 28 6 0 6.352141 -0.316618 0.658034 29 6 0 5.182940 0.388982 -1.346183 30 6 0 6.372836 0.242861 -0.624792 31 6 0 7.618105 0.663725 -1.201741 32 1 0 -1.534023 -2.003090 1.054583 33 1 0 -0.303042 1.076884 1.095256 34 1 0 -1.721847 0.427091 1.949088 35 1 0 -0.154873 -2.176503 -1.669873 36 1 0 -1.811717 -2.712959 -1.320787 37 1 0 -0.436206 -3.529659 -0.556834 38 1 0 -1.005169 1.178475 -1.369884 39 1 0 -2.756107 0.014965 -2.535264 40 1 0 -5.984604 -1.252176 0.993846 41 1 0 -5.164972 -0.288990 -3.112953 42 1 0 -3.601687 2.117870 2.214174 43 1 0 3.096700 -1.312571 3.220068 44 1 0 -2.862029 4.390833 -1.196702 45 1 0 5.149657 -1.170684 2.197751 46 1 0 3.056630 0.090546 -1.332951 47 1 0 7.276113 -0.436039 1.212189 48 1 0 5.201904 0.821167 -2.340216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446186 0.000000 3 F 8.749389 4.676595 0.000000 4 O 4.603152 4.266635 6.291535 0.000000 5 N 5.070920 3.492675 6.085651 2.958876 0.000000 6 N 2.560265 5.325558 8.703611 3.095445 4.803152 7 N 5.961513 4.630926 6.401781 2.828023 1.353236 8 N 7.154537 4.692314 5.976567 4.775477 2.188445 9 N 9.349857 12.805196 15.742116 9.479304 11.038784 10 C 3.851477 2.893310 5.669166 1.405811 2.467437 11 C 2.835541 3.116435 6.370399 2.391567 3.829673 12 C 3.661279 2.935512 6.370846 2.406273 1.449143 13 C 5.012141 2.370441 4.133254 2.419192 2.855208 14 C 3.922315 4.134021 6.402229 2.818212 5.018897 15 C 1.745975 4.153723 7.835845 3.016228 4.308465 16 C 5.231334 1.353058 3.587836 3.733783 3.362968 17 C 6.247506 3.614081 3.610181 2.745298 3.620818 18 C 2.535072 6.243899 9.959487 4.363615 5.646434 19 C 6.538352 2.333589 2.343383 4.863919 4.390997 20 C 7.394947 4.108407 2.353586 4.132987 4.593513 21 C 5.937281 3.556023 5.814420 4.190741 1.341067 22 C 1.716227 6.002553 10.141764 5.112957 5.859850 23 C 7.493134 3.588229 1.340299 4.989204 4.892327 24 C 3.982664 7.617057 11.111807 5.146870 6.593655 25 C 7.096446 5.171214 6.301708 4.036207 2.088699 26 C 4.708282 8.719783 12.419106 6.528597 7.774937 27 C 4.968176 8.013038 11.033560 4.830005 6.593889 28 C 6.082112 9.986441 13.516869 7.442315 8.778230 29 C 6.286810 9.373169 12.249886 6.000420 7.747418 30 C 6.761097 10.280917 13.441294 7.216780 8.767024 31 C 8.192514 11.673250 14.701640 8.444447 10.004126 32 H 2.777001 2.372464 6.074032 3.303621 4.076929 33 H 3.338224 3.901855 7.420353 2.565206 2.075199 34 H 3.336843 2.312652 6.391596 3.351551 2.059514 35 H 4.386522 4.980935 6.952698 2.526976 5.198349 36 H 4.789883 3.949277 5.473060 3.107567 5.152116 37 H 3.830313 4.650628 7.094842 3.845636 5.928548 38 H 5.212996 4.582673 6.355811 0.972387 2.491059 39 H 6.453382 4.491309 4.493916 2.326340 3.858532 40 H 6.945076 2.570783 2.607657 5.835570 5.078214 41 H 8.347616 5.191292 2.596865 4.752234 5.402202 42 H 5.814211 3.128105 5.825056 4.845559 2.128449 43 H 2.453395 6.810607 11.099930 6.152510 6.674793 44 H 8.043990 6.173897 6.756525 4.637775 3.129489 45 H 4.442725 8.712027 12.664297 7.040800 8.069201 46 H 4.894749 7.377724 10.103975 3.874537 5.876766 47 H 6.784196 10.854004 14.514224 8.489781 9.715032 48 H 7.107564 9.835876 12.359803 6.139536 8.008323 6 7 8 9 10 6 N 0.000000 7 N 5.126790 0.000000 8 N 6.973342 2.255290 0.000000 9 N 7.611104 10.680190 12.747737 0.000000 10 C 3.200157 2.981627 4.423501 10.324749 0.000000 11 C 2.490238 4.472460 5.863471 10.042284 1.558600 12 C 3.541194 2.429314 3.603104 10.334370 1.548925 13 C 4.650010 3.362163 4.201645 11.772499 1.536013 14 C 3.032891 5.406410 6.925765 10.122347 2.553254 15 C 1.296646 4.929595 6.483972 8.868016 2.546122 16 C 5.507919 4.198786 4.377557 12.877786 2.574838 17 C 5.473246 3.653319 4.519517 12.161061 2.547702 18 C 1.378996 6.021933 7.793341 6.865194 4.407812 19 C 6.840799 5.094475 4.849563 14.176842 3.864543 20 C 6.812783 4.642459 4.977513 13.517839 3.841979 21 C 6.040626 2.199889 1.322737 12.280186 3.533301 22 C 2.313648 6.498784 7.976144 7.768138 4.789553 23 C 7.379244 5.255064 5.111768 14.443783 4.328874 24 C 2.457139 6.729666 8.657299 5.389720 5.510348 25 C 6.436710 1.322010 1.355126 11.784473 4.084946 26 C 3.735488 7.963761 9.806827 4.831787 6.813768 27 C 2.838192 6.450085 8.552608 4.833449 5.537705 28 C 4.872694 8.807459 10.730670 3.509095 7.905239 29 C 4.220949 7.460892 9.593447 3.510744 6.830904 30 C 5.068035 8.584451 10.634512 2.595299 7.913955 31 C 6.469447 9.713822 11.779579 1.159788 9.234954 32 H 3.327483 4.962664 5.977355 10.938242 2.141381 33 H 2.951441 2.718514 4.199767 9.345351 2.163492 34 H 3.976340 3.304517 3.917397 10.975205 2.197440 35 H 2.803807 5.331178 7.108235 9.337714 2.827418 36 H 4.066494 5.511014 6.831123 11.083780 2.770485 37 H 3.274982 6.411625 7.883496 10.192315 3.500298 38 H 3.764222 1.996853 4.087563 9.635774 1.934699 39 H 5.242394 3.554740 4.842517 11.456405 2.710666 40 H 7.576852 5.914116 5.371302 15.019840 4.726420 41 H 7.552506 5.230012 5.584917 13.925187 4.710792 42 H 6.364387 3.227655 2.151831 12.875656 3.923278 43 H 3.355989 7.346258 8.722395 7.733496 5.805803 44 H 7.160119 2.101075 2.149708 11.984572 4.924304 45 H 4.091072 8.422187 10.117971 5.633884 7.122862 46 H 2.466942 5.636284 7.805827 5.652152 4.732951 47 H 5.836146 9.788491 11.651895 3.490286 8.894150 48 H 4.853296 7.544730 9.732348 3.492910 7.142945 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526146 2.528834 0.000000 14 C 1.532105 3.909765 3.078703 0.000000 15 C 1.507281 2.896260 3.869153 2.494563 0.000000 16 C 3.170514 3.086899 1.393633 3.849604 4.491605 17 C 3.562020 3.642038 1.394813 3.622595 4.909180 18 C 3.672107 4.400730 5.887046 4.292321 2.217472 19 C 4.449665 4.387719 2.448799 4.871485 5.830570 20 C 4.739893 4.801579 2.438289 4.685779 6.164772 21 C 4.828399 2.528864 3.454889 6.032590 5.409215 22 C 3.915572 4.543072 6.178539 4.770923 2.436471 23 C 5.074396 5.075997 2.792964 5.197938 6.527219 24 C 4.939026 5.509390 7.016557 5.349890 3.585017 25 C 5.612415 3.474109 4.081818 6.530773 6.170559 26 C 6.159488 6.689124 8.322377 6.587571 4.722766 27 C 5.220261 5.693018 7.001602 5.434482 4.122883 28 C 7.352159 7.800618 9.418682 7.671547 5.972012 29 C 6.581447 6.961959 8.269223 6.702027 5.507698 30 C 7.534765 7.920558 9.396786 7.722625 6.301277 31 C 8.915406 9.243515 10.698108 9.036416 7.718569 32 H 1.093617 2.824077 2.632009 2.150817 2.110656 33 H 2.842575 1.091718 3.462007 4.179822 2.621662 34 H 2.744577 1.089075 2.865072 4.224236 3.062800 35 H 2.166121 4.185428 3.545691 1.090457 2.752245 36 H 2.171153 4.246279 2.708508 1.092591 3.446984 37 H 2.164016 4.705892 4.020460 1.092516 2.726575 38 H 3.223495 2.422040 2.717069 3.776158 3.753122 39 H 3.745569 3.883435 2.129417 3.619102 4.932980 40 H 5.164519 5.066991 3.424216 5.655743 6.474220 41 H 5.619677 5.710738 3.422446 5.384920 7.020086 42 H 4.984937 2.864870 3.749757 6.271141 5.561920 43 H 4.950747 5.413878 7.177895 5.814579 3.496240 44 H 6.468290 4.457192 4.880150 7.254505 7.021501 45 H 6.339703 6.909156 8.604543 6.863004 4.847318 46 H 4.573923 5.045144 6.138815 4.715742 3.719989 47 H 8.288877 8.727334 10.410838 8.629019 6.866790 48 H 7.047561 7.361076 8.504265 7.054763 6.140425 16 17 18 19 20 16 C 0.000000 17 C 2.369642 0.000000 18 C 6.627279 6.793881 0.000000 19 C 1.383774 2.782775 7.988987 0.000000 20 C 2.755638 1.390558 8.132493 2.424196 0.000000 21 C 3.501492 4.154402 6.828097 4.223479 4.787438 22 C 6.651501 7.277192 1.367453 8.006361 8.546574 23 C 2.365123 2.384416 8.632643 1.386057 1.385041 24 C 7.895850 7.766019 1.475710 9.249676 9.138936 25 C 4.674365 4.182458 7.305611 5.287173 4.844599 26 C 9.119947 9.130651 2.510377 10.485475 10.497975 27 C 8.066227 7.523113 2.483061 9.373261 8.901601 28 C 10.307799 10.118152 3.780685 11.666175 11.498511 29 C 9.384125 8.687901 3.762723 10.673039 10.054880 30 C 10.427921 9.922248 4.269931 11.753209 11.299899 31 C 11.775193 11.141300 5.705418 13.085519 12.508562 32 H 2.753711 3.842880 4.310545 3.981018 4.812596 33 H 4.137397 4.473417 3.607679 5.461288 5.725710 34 H 2.924580 4.164583 4.682032 4.205451 5.163053 35 H 4.574961 3.832651 4.105561 5.597494 4.991569 36 H 3.392043 2.997468 5.355321 4.177853 3.849592 37 H 4.569266 4.624564 4.322863 5.536387 5.579692 38 H 3.998336 2.880491 4.907159 5.047735 4.194238 39 H 3.349851 1.083013 6.583183 3.865742 2.146273 40 H 2.151703 3.865136 8.644274 1.082413 3.409403 41 H 3.838657 2.163404 8.899519 3.399184 1.083096 42 H 3.401190 4.638433 7.077289 4.050350 5.152206 43 H 7.568208 8.314253 2.211827 8.912699 9.570651 44 H 5.559103 4.722029 8.033825 6.054834 5.275418 45 H 9.259352 9.532733 2.740658 10.625291 10.872739 46 H 7.287468 6.550982 2.670790 8.552443 7.921212 47 H 11.248211 11.153800 4.655688 12.614197 12.531865 48 H 9.708664 8.757992 4.630036 10.943805 10.092783 21 22 23 24 25 21 C 0.000000 22 C 6.877571 0.000000 23 C 4.794574 8.840208 0.000000 24 C 7.829024 2.538734 9.780047 0.000000 25 C 2.090007 7.710775 5.338185 8.006267 0.000000 26 C 8.953278 3.033763 11.087576 1.400232 9.207484 27 C 7.896297 3.763313 9.716005 1.400041 7.711571 28 C 9.981402 4.413880 12.184993 2.421473 10.023591 29 C 9.041840 4.946634 10.945698 2.421406 8.663842 30 C 10.022539 5.209783 12.122461 2.794423 9.778245 31 C 11.253310 6.621382 13.393848 4.229934 10.857076 32 H 4.832046 4.222486 4.841627 5.693517 5.970217 33 H 3.241042 3.835970 6.112118 4.600556 3.883442 34 H 2.645703 4.503927 5.151760 5.938390 4.135614 35 H 6.340383 4.877368 5.743020 4.911858 6.511267 36 H 6.021543 5.792551 4.343525 6.409733 6.494783 37 H 6.910632 4.659618 5.958583 5.393192 7.551771 38 H 3.708066 5.652426 5.092916 5.578930 3.189971 39 H 4.607868 7.257074 3.370059 7.384760 4.200719 40 H 4.709234 8.511574 2.161049 9.969417 6.012982 41 H 5.595983 9.416776 2.143681 9.809153 5.324408 42 H 1.080354 6.922513 4.875252 8.197873 3.149400 43 H 7.615684 1.079835 9.809994 2.943356 8.514417 44 H 3.134047 8.549892 5.901190 8.598698 1.080329 45 H 9.170277 2.746999 11.342240 2.161770 9.649269 46 H 7.207642 4.023310 8.800250 2.145806 6.904610 47 H 10.881597 5.078168 13.181334 3.404476 10.985743 48 H 9.309315 5.884900 11.086347 3.404585 8.693045 26 27 28 29 30 26 C 0.000000 27 C 2.413308 0.000000 28 C 1.385548 2.788234 0.000000 29 C 2.787859 1.385987 2.425241 0.000000 30 C 2.408262 2.408426 1.399675 1.399146 0.000000 31 C 3.720356 3.721348 2.454078 2.454868 1.435511 32 H 6.805354 6.145099 8.074220 7.523514 8.389458 33 H 5.741681 4.806977 6.813551 6.043991 6.944170 34 H 7.004574 6.341904 8.210311 7.650904 8.496039 35 H 6.207078 4.750934 7.156784 5.931166 7.039637 36 H 7.668351 6.413791 8.735374 7.651660 8.729730 37 H 6.494870 5.649304 7.607969 6.895913 7.784573 38 H 6.937843 5.164175 7.776746 6.238313 7.474322 39 H 8.777682 6.964112 9.657500 8.036309 9.329493 40 H 11.147311 10.200503 12.376725 11.527496 12.552348 41 H 11.190853 9.444733 12.118787 10.519524 11.815025 42 H 9.253983 8.431538 10.364700 9.635085 10.538808 43 H 2.931834 4.299629 4.260732 5.300785 5.285393 44 H 9.803300 8.153711 10.511949 8.986583 10.139796 45 H 1.084406 3.401707 2.132164 3.872097 3.385414 46 H 3.391581 1.083548 3.871717 2.147191 3.394393 47 H 2.147331 3.872221 1.084008 3.406949 2.156691 48 H 3.871936 2.147904 3.406920 1.084087 2.155968 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257812 3.317108 0.000000 34 H 9.859940 2.596381 1.778839 0.000000 35 H 8.288862 3.058560 4.272285 4.725568 0.000000 36 H 10.016871 2.494676 4.740914 4.534321 1.776170 37 H 9.103422 2.476344 4.895648 4.856787 1.774552 38 H 8.640260 4.034859 2.565193 3.477611 3.474029 39 H 10.479669 4.295700 4.508423 4.620493 3.509680 40 H 13.911326 4.513894 6.141251 4.680121 6.475766 41 H 12.960226 5.787079 6.573660 6.163776 5.544933 42 H 11.818068 4.754177 3.635476 2.542204 6.738545 43 H 6.625801 5.158463 4.667180 5.278277 5.935540 44 H 11.123154 6.907542 4.773232 5.187220 7.119164 45 H 4.584194 6.831640 5.999915 7.059198 6.641402 46 H 4.599217 5.581910 4.261038 5.806796 3.945476 47 H 2.674603 8.949803 7.729566 9.069250 8.158128 48 H 2.675620 8.054427 6.494019 8.154247 6.174985 36 37 38 39 40 36 H 0.000000 37 H 1.772753 0.000000 38 H 3.974442 4.811579 0.000000 39 H 3.131836 4.675520 2.403675 0.000000 40 H 4.990431 6.194857 6.024123 4.948076 0.000000 41 H 4.509080 6.276695 4.742964 2.495745 4.297130 42 H 6.247947 7.042253 4.524360 5.262545 4.304034 43 H 6.831764 5.626890 6.640655 8.315140 9.350391 44 H 7.182089 8.308323 3.714453 4.577247 6.811206 45 H 7.951065 6.659907 7.491892 9.290226 11.199455 46 H 5.617881 5.090004 4.205136 5.936261 9.431904 47 H 9.705101 8.495869 8.823457 10.718780 13.287602 48 H 7.919606 7.341554 6.292612 8.001122 11.855492 41 42 43 44 45 41 H 0.000000 42 H 6.051043 0.000000 43 H 10.459928 7.592637 0.000000 44 H 5.556646 4.165036 9.356448 0.000000 45 H 11.634970 9.348844 2.297802 10.326659 0.000000 46 H 8.420641 7.811871 4.764485 7.317210 4.293869 47 H 13.172284 11.218420 4.718832 11.484048 2.456186 48 H 10.454745 9.996355 6.316762 8.892533 4.956142 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480038 4.301452 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833175 0.0628137 0.0597457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7580172064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7158740417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000008 -0.000001 -0.000004 Rot= 1.000000 -0.000002 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2822 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2457 737. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 0.000001020 -0.000001942 -0.000002816 2 9 -0.000000258 -0.000000496 -0.000005771 3 9 0.000001942 0.000001177 0.000001291 4 8 0.000001917 0.000002250 -0.000001001 5 7 0.000006160 -0.000002862 0.000002833 6 7 0.000005620 0.000000971 -0.000005624 7 7 0.000005997 -0.000000953 0.000002459 8 7 -0.000009307 0.000001344 0.000003840 9 7 0.000004864 0.000004155 -0.000002806 10 6 -0.000001819 0.000001144 0.000002630 11 6 -0.000000010 -0.000003493 -0.000001226 12 6 -0.000004606 0.000001375 0.000001965 13 6 0.000002644 0.000001257 -0.000004830 14 6 0.000000628 0.000000047 -0.000004047 15 6 -0.000003797 -0.000001637 0.000005770 16 6 -0.000005896 -0.000004102 0.000008549 17 6 0.000000546 0.000001173 0.000000798 18 6 -0.000005146 -0.000001323 -0.000004096 19 6 0.000007932 -0.000000177 0.000005743 20 6 -0.000001678 0.000002383 0.000000365 21 6 0.000001496 0.000002720 -0.000000877 22 6 0.000001211 -0.000003630 -0.000000375 23 6 -0.000004066 0.000002566 -0.000006667 24 6 0.000000427 0.000000563 -0.000000038 25 6 -0.000002369 -0.000002635 0.000010877 26 6 0.000002776 -0.000002465 0.000001938 27 6 0.000000690 0.000001549 -0.000004110 28 6 0.000002811 -0.000001702 0.000000674 29 6 0.000000836 0.000002267 -0.000001572 30 6 0.000001776 0.000003369 -0.000005077 31 6 -0.000011909 -0.000004507 0.000006620 32 1 0.000000497 0.000000133 -0.000002872 33 1 -0.000000249 -0.000001997 0.000000197 34 1 0.000001503 -0.000000948 0.000000867 35 1 -0.000000181 0.000001570 -0.000002639 36 1 -0.000000004 0.000001768 -0.000002245 37 1 -0.000000887 0.000001434 -0.000002486 38 1 -0.000002210 -0.000000308 0.000002020 39 1 0.000000050 0.000003029 0.000000238 40 1 -0.000001420 -0.000001207 -0.000000896 41 1 -0.000000205 0.000003101 0.000000034 42 1 0.000002103 -0.000001433 0.000002721 43 1 0.000000505 -0.000004121 -0.000001623 44 1 0.000000601 0.000000037 0.000004708 45 1 0.000000085 -0.000001587 -0.000003181 46 1 0.000000873 0.000001602 0.000000371 47 1 -0.000000615 -0.000001342 -0.000001409 48 1 -0.000000881 0.000001885 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011909 RMS 0.000003215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008376 RMS 0.000001684 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 3.16D-09 DEPred=-2.28D-10 R=-1.39D+01 Trust test=-1.39D+01 RLast= 9.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00032 0.00274 0.00355 0.00429 0.00458 Eigenvalues --- 0.00562 0.00971 0.01112 0.01201 0.01529 Eigenvalues --- 0.01731 0.01779 0.01883 0.02055 0.02091 Eigenvalues --- 0.02097 0.02145 0.02164 0.02180 0.02187 Eigenvalues --- 0.02209 0.02215 0.02226 0.02236 0.02260 Eigenvalues --- 0.02275 0.02283 0.02328 0.02335 0.02458 Eigenvalues --- 0.02526 0.02695 0.02786 0.03883 0.04397 Eigenvalues --- 0.04956 0.05221 0.05571 0.05601 0.05633 Eigenvalues --- 0.05702 0.05864 0.06488 0.06694 0.07139 Eigenvalues --- 0.07743 0.08078 0.08349 0.09311 0.12169 Eigenvalues --- 0.12945 0.13868 0.14933 0.15402 0.15697 Eigenvalues --- 0.15962 0.15978 0.15994 0.16005 0.16010 Eigenvalues --- 0.16030 0.16084 0.16121 0.16380 0.16515 Eigenvalues --- 0.17479 0.19112 0.19968 0.21049 0.21819 Eigenvalues --- 0.22085 0.22598 0.22781 0.23284 0.23924 Eigenvalues --- 0.24013 0.24246 0.24352 0.24900 0.24995 Eigenvalues --- 0.25214 0.25488 0.25774 0.26364 0.27140 Eigenvalues --- 0.27949 0.28962 0.29842 0.31588 0.32279 Eigenvalues --- 0.32549 0.33406 0.33851 0.34479 0.34503 Eigenvalues --- 0.34583 0.34661 0.34799 0.34946 0.35217 Eigenvalues --- 0.35418 0.35503 0.35527 0.35569 0.35657 Eigenvalues --- 0.35725 0.35836 0.36009 0.36047 0.36493 Eigenvalues --- 0.37056 0.39934 0.41891 0.42156 0.42612 Eigenvalues --- 0.42847 0.43695 0.44354 0.45816 0.45934 Eigenvalues --- 0.46528 0.46857 0.47451 0.47540 0.47858 Eigenvalues --- 0.48073 0.49141 0.49541 0.50818 0.51205 Eigenvalues --- 0.52574 0.53699 0.54958 0.55776 0.61339 Eigenvalues --- 0.63519 0.67250 1.28364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.60705559D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12544 0.78009 0.09448 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017040 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 3.29941 -0.00000 -0.00001 -0.00000 -0.00001 3.29940 R2 3.24320 -0.00000 -0.00000 -0.00000 -0.00001 3.24319 R3 2.55691 -0.00001 -0.00001 -0.00000 -0.00002 2.55689 R4 2.53280 -0.00000 -0.00001 -0.00000 -0.00001 2.53279 R5 2.65660 0.00000 0.00001 0.00000 0.00001 2.65660 R6 1.83755 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55724 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73848 -0.00000 -0.00001 -0.00000 -0.00001 2.73847 R9 2.53425 0.00000 0.00001 0.00000 0.00001 2.53426 R10 2.45030 0.00001 0.00001 0.00000 0.00002 2.45032 R11 2.60592 -0.00000 -0.00001 0.00000 -0.00001 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19168 0.00001 0.00000 0.00000 0.00001 2.19169 R16 2.94533 0.00000 -0.00000 0.00000 -0.00000 2.94533 R17 2.92704 0.00000 0.00001 0.00000 0.00002 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63358 0.00000 0.00001 0.00000 0.00001 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61495 -0.00000 -0.00001 -0.00000 -0.00001 2.61494 R30 2.62777 0.00000 0.00000 0.00000 0.00001 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58411 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00001 0.00000 0.00001 2.78869 R34 2.61927 0.00001 0.00002 0.00000 0.00002 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00001 0.00000 0.00001 2.64606 R41 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61914 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64500 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71272 -0.00001 -0.00002 -0.00000 -0.00002 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87588 -0.00000 -0.00002 -0.00000 -0.00002 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91062 -0.00000 -0.00001 0.00000 -0.00001 1.91061 A5 2.26836 0.00000 -0.00002 -0.00000 -0.00002 2.26833 A6 1.95315 -0.00000 -0.00001 -0.00000 -0.00001 1.95314 A7 1.79162 -0.00000 -0.00001 -0.00000 -0.00001 1.79161 A8 1.79074 -0.00001 -0.00002 -0.00000 -0.00002 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90164 -0.00000 -0.00001 -0.00000 -0.00002 1.90162 A11 1.92968 -0.00000 -0.00001 -0.00000 -0.00001 1.92967 A12 1.92488 0.00000 0.00001 0.00000 0.00001 1.92489 A13 1.90993 -0.00000 -0.00001 0.00000 -0.00001 1.90992 A14 1.92189 0.00000 0.00002 0.00000 0.00002 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95971 0.00000 0.00002 -0.00000 0.00002 1.95973 A17 1.85635 -0.00000 -0.00001 -0.00000 -0.00001 1.85634 A18 1.92538 -0.00000 -0.00001 0.00000 -0.00001 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87483 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93261 -0.00000 -0.00001 -0.00000 -0.00001 1.93260 A22 1.89722 0.00000 0.00001 0.00000 0.00001 1.89723 A23 1.87833 0.00000 0.00001 -0.00000 0.00001 1.87834 A24 1.89885 -0.00000 -0.00003 -0.00000 -0.00003 1.89882 A25 1.94827 0.00000 0.00002 0.00000 0.00003 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14578 -0.00000 -0.00001 -0.00000 -0.00001 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03124 0.00000 0.00001 0.00000 0.00001 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00001 1.92395 A31 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91893 -0.00000 -0.00001 -0.00000 -0.00001 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89825 0.00000 0.00001 -0.00000 0.00001 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00001 0.00000 0.00001 2.11388 A38 2.18357 -0.00000 -0.00001 -0.00000 -0.00001 2.18355 A39 2.08230 -0.00000 -0.00001 -0.00000 -0.00001 2.08229 A40 2.04204 0.00000 0.00002 0.00000 0.00002 2.04205 A41 2.15884 -0.00000 -0.00001 -0.00000 -0.00001 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00001 -0.00000 0.00001 2.00349 A46 2.07274 0.00000 0.00001 0.00000 0.00001 2.07275 A47 2.20688 -0.00000 -0.00002 -0.00000 -0.00002 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11205 0.00000 0.00002 0.00000 0.00002 2.11207 A50 2.12432 -0.00000 -0.00002 -0.00000 -0.00002 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12046 0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00001 0.00000 0.00001 2.09586 A54 1.92821 0.00000 0.00002 0.00000 0.00002 1.92823 A55 2.14121 -0.00000 -0.00002 -0.00000 -0.00002 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 -0.00000 2.21375 A57 1.92120 0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06853 -0.00000 -0.00001 -0.00000 -0.00001 2.06852 A61 2.08455 0.00000 0.00001 0.00000 0.00001 2.08456 A62 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12180 -0.00000 -0.00001 -0.00000 -0.00001 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07767 A66 2.00344 0.00001 0.00002 0.00000 0.00002 2.00346 A67 2.12354 -0.00000 -0.00002 -0.00000 -0.00002 2.12352 A68 2.15618 -0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00001 -0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08927 -0.00000 -0.00001 -0.00000 -0.00001 2.08926 A79 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A80 2.09384 0.00000 0.00001 0.00000 0.00001 2.09385 A81 2.09638 0.00000 0.00001 0.00000 0.00001 2.09640 A82 2.09252 -0.00000 -0.00001 -0.00000 -0.00001 2.09251 A83 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14100 0.00000 0.00001 0.00000 0.00001 3.14101 A85 3.14089 -0.00000 -0.00001 -0.00000 -0.00002 3.14088 D1 0.00688 -0.00000 -0.00001 0.00000 -0.00001 0.00688 D2 3.14119 -0.00000 -0.00008 0.00000 -0.00008 3.14111 D3 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D4 3.12239 0.00000 0.00001 0.00001 0.00001 3.12240 D5 -2.83749 -0.00000 -0.00012 -0.00002 -0.00014 -2.83763 D6 -0.75201 -0.00000 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0.00001 0.00006 -2.99522 D43 1.20389 0.00000 0.00007 0.00001 0.00008 1.20396 D44 -0.90292 0.00000 0.00007 0.00001 0.00008 -0.90284 D45 -0.88569 0.00000 0.00006 0.00001 0.00007 -0.88561 D46 -2.96970 0.00000 0.00007 0.00002 0.00009 -2.96962 D47 1.20668 0.00000 0.00008 0.00002 0.00009 1.20677 D48 -3.06493 -0.00000 0.00002 0.00000 0.00002 -3.06490 D49 0.07173 -0.00000 0.00003 0.00000 0.00004 0.07177 D50 1.15597 0.00000 0.00003 0.00000 0.00003 1.15600 D51 -1.99056 0.00000 0.00005 0.00000 0.00005 -1.99051 D52 -0.96257 -0.00000 0.00001 -0.00000 0.00001 -0.96256 D53 2.17409 -0.00000 0.00003 -0.00000 0.00003 2.17411 D54 1.11824 0.00000 0.00006 -0.00000 0.00006 1.11830 D55 -0.98365 0.00000 0.00006 -0.00000 0.00005 -0.98360 D56 -3.07236 0.00000 0.00007 -0.00000 0.00006 -3.07230 D57 -1.07051 -0.00000 0.00004 -0.00000 0.00004 -1.07047 D58 3.11079 -0.00000 0.00004 -0.00000 0.00004 3.11082 D59 1.02207 -0.00000 0.00005 -0.00000 0.00005 1.02212 D60 -3.12350 -0.00000 0.00005 -0.00000 0.00004 -3.12345 D61 1.05780 -0.00000 0.00004 -0.00000 0.00004 1.05784 D62 -1.03091 0.00000 0.00005 -0.00000 0.00005 -1.03086 D63 1.93015 0.00000 0.00014 -0.00005 0.00010 1.93025 D64 -1.21959 -0.00000 0.00006 -0.00004 0.00002 -1.21957 D65 -2.17307 0.00000 0.00015 -0.00004 0.00011 -2.17296 D66 0.96037 -0.00000 0.00007 -0.00004 0.00003 0.96040 D67 -0.10476 0.00000 0.00015 -0.00004 0.00010 -0.10466 D68 3.02869 -0.00000 0.00007 -0.00004 0.00003 3.02871 D69 -0.00298 0.00000 0.00003 0.00000 0.00003 -0.00295 D70 3.13220 0.00000 0.00002 -0.00000 0.00002 3.13222 D71 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 0.00000 -0.00465 D73 -3.13424 -0.00000 -0.00001 0.00000 -0.00001 -3.13425 D74 0.01505 -0.00000 -0.00002 0.00000 -0.00002 0.01503 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 0.00000 -0.00000 -3.13117 D77 3.13833 -0.00000 -0.00001 -0.00000 -0.00001 3.13832 D78 -0.00161 -0.00000 -0.00001 -0.00000 -0.00001 -0.00162 D79 0.00301 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0.00000 0.00001 -0.00000 0.00001 3.13975 D98 -0.00245 0.00000 0.00001 -0.00000 0.00000 -0.00244 D99 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00001 3.13915 D101 -3.13018 -0.00000 -0.00001 0.00000 -0.00001 -3.13019 D102 0.02509 -0.00000 -0.00001 -0.00000 -0.00001 0.02509 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00970 D104 -3.11822 0.00000 0.00001 -0.00000 0.00000 -3.11822 D105 3.13220 0.00000 0.00001 -0.00000 0.00001 3.13221 D106 -0.00741 0.00000 0.00001 -0.00000 0.00001 -0.00740 D107 -0.00771 -0.00000 -0.00001 0.00000 -0.00001 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00001 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00099 -0.00000 -0.00001 -0.00000 -0.00001 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14014 -0.00000 -0.00001 -0.00000 -0.00001 -3.14015 D119 3.13329 0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000984 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-3.309288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710351 2.595253 2 9 0 -3.549836 -0.978242 1.772327 3 9 0 -6.993183 -0.952002 -1.392037 4 8 0 -0.814880 0.230094 -1.271347 5 7 0 -2.110097 2.017348 0.699231 6 7 0 1.553247 -1.056720 0.251091 7 7 0 -1.842810 2.724436 -0.423192 8 7 0 -3.649908 3.570806 0.627742 9 7 0 8.624531 1.004048 -1.667009 10 6 0 -1.512281 -0.225102 -0.138764 11 6 0 -0.879977 -1.585524 0.283932 12 6 0 -1.358425 0.815103 0.998555 13 6 0 -2.998291 -0.432522 -0.467526 14 6 0 -0.817009 -2.562802 -0.894336 15 6 0 0.486859 -1.414909 0.895938 16 6 0 -3.943199 -0.794317 0.490851 17 6 0 -3.470593 -0.256784 -1.768119 18 6 0 2.655283 -0.987999 1.077173 19 6 0 -5.286950 -0.974748 0.214105 20 6 0 -4.810332 -0.427864 -2.099012 21 6 0 -3.193769 2.528165 1.301885 22 6 0 2.412471 -1.306155 2.384749 23 6 0 -5.696815 -0.783862 -1.096144 24 6 0 3.949629 -0.574730 0.501321 25 6 0 -2.793034 3.643555 -0.419561 26 6 0 5.148115 -0.723162 1.210023 27 6 0 3.983974 -0.018722 -0.783123 28 6 0 6.352227 -0.316841 0.657976 29 6 0 5.183009 0.389067 -1.346133 30 6 0 6.372912 0.242783 -0.624790 31 6 0 7.618187 0.663626 -1.201716 32 1 0 -1.534004 -2.002957 1.054641 33 1 0 -0.303019 1.077062 1.095205 34 1 0 -1.721732 0.427239 1.949161 35 1 0 -0.154828 -2.176452 -1.669801 36 1 0 -1.811707 -2.712820 -1.320745 37 1 0 -0.436259 -3.529572 -0.556736 38 1 0 -1.005257 1.178556 -1.369895 39 1 0 -2.756048 0.014976 -2.535250 40 1 0 -5.984594 -1.252081 0.993849 41 1 0 -5.164894 -0.289049 -3.112972 42 1 0 -3.601840 2.117719 2.214122 43 1 0 3.096827 -1.312802 3.220007 44 1 0 -2.862550 4.390566 -1.196898 45 1 0 5.149730 -1.170994 2.197634 46 1 0 3.056681 0.090774 -1.332863 47 1 0 7.276208 -0.436385 1.212087 48 1 0 5.201971 0.821359 -2.340118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603198 4.266615 6.291529 0.000000 5 N 5.071077 3.492555 6.085636 2.958892 0.000000 6 N 2.560268 5.325577 8.703579 3.095437 4.803209 7 N 5.961697 4.630774 6.401656 2.828029 1.353237 8 N 7.154729 4.691899 5.976017 4.775382 2.188460 9 N 9.349832 12.805222 15.742132 9.479348 11.038937 10 C 3.851540 2.893288 5.669158 1.405814 2.467428 11 C 2.835541 3.116450 6.370362 2.391569 3.829669 12 C 3.661424 2.935488 6.370878 2.406269 1.449137 13 C 5.012199 2.370433 4.133248 2.419188 2.855184 14 C 3.922258 4.134037 6.402148 2.818228 5.018895 15 C 1.745967 4.153750 7.835823 3.016236 4.308510 16 C 5.231404 1.353050 3.587831 3.733783 3.362907 17 C 6.247535 3.614075 3.610181 2.745295 3.620835 18 C 2.535068 6.243944 9.959477 4.363638 5.646574 19 C 6.538403 2.333588 2.343382 4.863910 4.390943 20 C 7.394975 4.108410 2.353587 4.132986 4.593527 21 C 5.937440 3.555698 5.814149 4.190676 1.341071 22 C 1.716224 6.002641 10.141788 5.113012 5.860057 23 C 7.493172 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617102 11.111807 5.146906 6.593809 25 C 7.096637 5.170892 6.301278 4.036129 2.088695 26 C 4.708263 8.719839 12.419106 6.528645 7.775149 27 C 4.968183 8.013070 11.033574 4.830038 6.593986 28 C 6.082093 9.986495 13.516877 7.442369 8.778444 29 C 6.286813 9.373201 12.249906 6.000462 7.747529 30 C 6.761081 10.280953 13.441305 7.216825 8.767187 31 C 8.192486 11.673277 14.701653 8.444490 10.004283 32 H 2.777003 2.372486 6.073991 3.303616 4.076893 33 H 3.338455 3.901870 7.420362 2.565137 2.075203 34 H 3.336930 2.312706 6.391721 3.351554 2.059515 35 H 4.386448 4.980966 6.952663 2.527034 5.198399 36 H 4.789849 3.949297 5.472956 3.107547 5.152071 37 H 3.830211 4.650611 7.094705 3.845661 5.928533 38 H 5.213134 4.582599 6.355708 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326340 3.858577 40 H 6.945156 2.570809 2.607634 5.835571 5.078158 41 H 8.347631 5.191295 2.596875 4.752232 5.402235 42 H 5.814325 3.127757 5.824841 4.845489 2.128442 43 H 2.453392 6.810715 11.099974 6.152581 6.675049 44 H 8.044188 6.173553 6.755979 4.637674 3.129481 45 H 4.442693 8.712088 12.664281 7.040842 8.069438 46 H 4.894765 7.377741 10.103992 3.874556 5.876793 47 H 6.784173 10.854064 14.514229 8.489838 9.715275 48 H 7.107570 9.835897 12.359831 6.139574 8.008394 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973427 2.255306 0.000000 9 N 7.611106 10.680452 12.748176 0.000000 10 C 3.200162 2.981598 4.423335 10.324791 0.000000 11 C 2.490239 4.472453 5.863315 10.042297 1.558599 12 C 3.541222 2.429310 3.603095 10.334425 1.548933 13 C 4.650003 3.362066 4.201291 11.772531 1.536012 14 C 3.032886 5.406397 6.925545 10.122358 2.553259 15 C 1.296654 4.929669 6.483989 8.868019 2.546136 16 C 5.507927 4.198658 4.377106 12.877823 2.574836 17 C 5.473214 3.653243 4.519153 12.161083 2.547702 18 C 1.378992 6.022135 7.793595 6.865181 4.407846 19 C 6.840788 5.094331 4.849026 14.176866 3.864533 20 C 6.812751 4.642365 4.977060 13.517860 3.841981 21 C 6.040673 2.199887 1.322737 12.280452 3.533179 22 C 2.313651 6.499047 7.976482 7.768106 4.789622 23 C 7.379220 5.254939 5.111237 14.443804 4.328870 24 C 2.457148 6.729901 8.657621 5.389704 5.510391 25 C 6.436809 1.322012 1.355127 11.784902 4.084810 26 C 3.735490 7.964066 9.807263 4.831774 6.813822 27 C 2.838216 6.450262 8.552859 4.833434 5.537744 28 C 4.872699 8.807777 10.731143 3.509084 7.905296 29 C 4.220970 7.461092 9.593751 3.510732 6.830948 30 C 5.068042 8.584716 10.634919 2.595290 7.914001 31 C 6.469446 9.714088 11.780007 1.159790 9.234996 32 H 3.327488 4.962621 5.977134 10.938249 2.141368 33 H 2.951487 2.718516 4.199875 9.345390 2.163476 34 H 3.976312 3.304517 3.917400 10.975179 2.197464 35 H 2.803773 5.331231 7.108112 9.337705 2.827458 36 H 4.066479 5.510928 6.830779 11.083775 2.770465 37 H 3.275014 6.411617 7.883266 10.192366 3.500292 38 H 3.764306 1.996869 4.087492 9.635951 1.934687 39 H 5.242351 3.554711 4.842255 11.456425 2.710671 40 H 7.576866 5.913972 5.370757 15.019881 4.726423 41 H 7.552460 5.229938 5.584497 13.925198 4.710794 42 H 6.364391 3.227649 2.151830 12.875853 3.923154 43 H 3.355992 7.346578 8.722838 7.733449 5.805887 44 H 7.160227 2.101066 2.149709 11.985096 4.924151 45 H 4.091061 8.422513 10.118441 5.633873 7.122911 46 H 2.466975 5.636372 7.805955 5.652139 4.732977 47 H 5.836147 9.788842 11.652427 3.490274 8.894211 48 H 4.853321 7.544882 9.732595 3.492903 7.142984 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869158 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491619 17 C 3.561988 3.642072 1.394810 3.622530 4.909163 18 C 3.672101 4.400819 5.887066 4.292280 2.217468 19 C 4.449645 4.387738 2.448794 4.871440 5.830567 20 C 4.739862 4.801620 2.438290 4.685705 6.164755 21 C 4.828282 2.528849 3.454663 6.032439 5.409218 22 C 3.915571 4.543229 6.178597 4.770860 2.436467 23 C 5.074368 5.076031 2.792961 5.197871 6.527207 24 C 4.939034 5.509475 7.016586 5.349872 3.585024 25 C 5.612304 3.474089 4.081523 6.530616 6.170598 26 C 6.159480 6.689247 8.322414 6.587511 4.722761 27 C 5.220296 5.693054 7.001632 5.434533 4.122911 28 C 7.352159 7.800734 9.418722 7.671504 5.972012 29 C 6.581483 6.961998 8.269258 6.702079 5.507725 30 C 7.534778 7.920630 9.396820 7.722625 6.301284 31 C 8.915414 9.243575 10.698139 9.036418 7.718568 32 H 1.093615 2.824082 2.631995 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179841 2.621743 34 H 2.744586 1.089074 2.865165 4.224255 3.062786 35 H 2.166127 4.185471 3.545707 1.090457 2.752221 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726574 38 H 3.223505 2.422062 2.716988 3.776156 3.753194 39 H 3.745535 3.883470 2.129417 3.619034 4.932957 40 H 5.164521 5.067022 3.424223 5.655719 6.474241 41 H 5.619637 5.710781 3.422445 5.384830 7.020058 42 H 4.984796 2.864843 3.749565 6.270970 5.561882 43 H 4.950746 5.414065 7.177971 5.814502 3.496236 44 H 6.468161 4.457167 4.879814 7.254316 7.021541 45 H 6.339673 6.909302 8.604572 6.862899 4.847296 46 H 4.573979 5.045129 6.138838 4.715851 3.720030 47 H 8.288869 8.727468 10.410881 8.628953 6.866784 48 H 7.047610 7.361084 8.504299 7.054853 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793874 0.000000 19 C 1.383767 2.782776 7.989001 0.000000 20 C 2.755648 1.390561 8.132485 2.424202 0.000000 21 C 3.501187 4.154215 6.828273 4.223159 4.787221 22 C 6.651570 7.277221 1.367455 8.006411 8.546601 23 C 2.365128 2.384414 8.632643 1.386066 1.385039 24 C 7.895889 7.766025 1.475713 9.249697 9.138939 25 C 4.674017 4.182145 7.305865 5.286763 4.844223 26 C 9.119992 9.130661 2.510378 10.485501 10.497979 27 C 8.066265 7.523128 2.483067 9.373286 8.901616 28 C 10.307848 10.118169 3.780685 11.666204 11.498524 29 C 9.384166 8.687924 3.762728 10.673068 10.054902 30 C 10.427962 9.922266 4.269926 11.753235 11.299914 31 C 11.775229 11.141320 5.705402 13.085541 12.508580 32 H 2.753705 3.842847 4.310542 3.980995 4.812564 33 H 4.137417 4.473399 3.607818 5.461304 5.725705 34 H 2.924685 4.164682 4.682042 4.205564 5.163173 35 H 4.574983 3.832635 4.105485 5.597488 4.991543 36 H 3.392019 2.997359 5.355280 4.177796 3.849477 37 H 4.569211 4.624476 4.322833 5.536292 5.579581 38 H 3.998263 2.880393 4.907307 5.047640 4.194138 39 H 3.349861 1.083013 6.583165 3.865744 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400903 4.638290 7.077410 4.050063 5.152045 43 H 7.568296 8.314301 2.211831 8.912770 9.570698 44 H 5.558715 4.721639 8.034105 6.054357 5.274935 45 H 9.259393 9.532730 2.740654 10.625309 10.872729 46 H 7.287499 6.550997 2.670795 8.552464 7.921229 47 H 11.248262 11.153817 4.655688 12.614228 12.531875 48 H 9.708703 8.758021 4.630040 10.943835 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794300 8.840245 0.000000 24 C 7.829240 2.538727 9.780057 0.000000 25 C 2.089991 7.711100 5.337764 8.006588 0.000000 26 C 8.953580 3.033744 11.087587 1.400235 9.207910 27 C 7.896448 3.763312 9.716023 1.400044 7.711827 28 C 9.981720 4.413860 12.185010 2.421472 10.024052 29 C 9.042021 4.946628 10.945722 2.421408 8.664149 30 C 10.022796 5.209762 12.122479 2.794415 9.778647 31 C 11.253573 6.621347 13.393866 4.229915 10.857498 32 H 4.831875 4.222486 4.841597 5.693525 5.970052 33 H 3.241119 3.836213 6.112127 4.600666 3.883500 34 H 2.645704 4.504001 5.151887 5.938393 4.135604 35 H 6.340307 4.877275 5.742997 4.911807 6.511198 36 H 6.021313 5.792502 4.343431 6.409707 6.494508 37 H 6.910464 4.659526 5.958467 5.393198 7.551619 38 H 3.708024 5.652611 5.092813 5.579100 3.189906 39 H 4.607746 7.257091 3.370057 7.384756 4.200487 40 H 4.708911 8.511652 2.161045 9.969462 6.012573 41 H 5.595801 9.416788 2.143682 9.809141 5.324054 42 H 1.080353 6.922714 4.875034 8.198027 3.149385 43 H 7.616024 1.079835 9.810050 2.943344 8.514834 44 H 3.134033 8.550244 5.900671 8.599063 1.080329 45 H 9.170612 2.746973 11.342239 2.161770 9.649720 46 H 7.207697 4.023314 8.800269 2.145806 6.904747 47 H 10.881960 5.078146 13.181351 3.404476 10.986256 48 H 9.309448 5.884894 11.086376 3.404585 8.693298 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454859 1.435500 32 H 6.805346 6.145132 8.074217 7.523547 8.389468 33 H 5.741850 4.806991 6.813695 6.044002 6.944239 34 H 7.004608 6.341871 8.210337 7.650873 8.496029 35 H 6.206983 4.750966 7.156708 5.931201 7.039612 36 H 7.668289 6.413823 8.735324 7.651693 8.729716 37 H 6.494814 5.649405 7.607938 6.896017 7.784607 38 H 6.938047 5.164320 7.776957 6.238469 7.474506 39 H 8.777682 6.964121 9.657509 8.036328 9.329505 40 H 11.147362 10.200546 12.376778 11.527542 12.552393 41 H 11.190839 9.444736 12.118783 10.519537 11.815027 42 H 9.254217 8.431633 10.364947 9.635207 10.538999 43 H 2.931807 4.299619 4.260701 5.300768 5.285361 44 H 9.803786 8.154012 10.512486 8.986950 10.140275 45 H 1.084404 3.401710 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257861 3.317151 0.000000 34 H 9.859918 2.596393 1.778836 0.000000 35 H 8.288842 3.058563 4.272303 4.725597 0.000000 36 H 10.016859 2.494691 4.740904 4.534352 1.776170 37 H 9.103461 2.476314 4.895686 4.856779 1.774556 38 H 8.640441 4.034845 2.565182 3.477635 3.474083 39 H 10.479685 4.295668 4.508391 4.620575 3.509659 40 H 13.911365 4.513896 6.141293 4.680249 6.475775 41 H 12.960233 5.787040 6.573648 6.163896 5.544889 42 H 11.818263 4.753979 3.635542 2.542191 6.738446 43 H 6.625752 5.158462 4.667461 5.278381 5.935434 44 H 11.123666 6.907359 4.773284 5.187207 7.119067 45 H 4.584178 6.831610 6.000131 7.059254 6.641260 46 H 4.599205 5.581960 4.260970 5.806730 3.945584 47 H 2.674587 8.949792 7.729739 9.069291 8.158027 48 H 2.675619 8.054471 6.493977 8.154195 6.175070 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131721 4.675442 2.403589 0.000000 40 H 4.990399 6.194780 6.024042 4.948079 0.000000 41 H 4.508947 6.276569 4.742864 2.495743 4.297129 42 H 6.247717 7.042049 4.524317 5.262455 4.303735 43 H 6.831705 5.626772 6.640871 8.315175 9.350491 44 H 7.181762 8.308145 3.714360 4.576933 6.810727 45 H 7.950964 6.659783 7.492097 9.290212 11.199501 46 H 5.617962 5.090178 4.205233 5.936270 9.431941 47 H 9.705030 8.495804 8.823680 10.718789 13.287658 48 H 7.919673 7.341708 6.292742 8.001149 11.855535 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459958 7.592920 0.000000 44 H 5.556162 4.165026 9.356903 0.000000 45 H 11.634940 9.349111 2.297774 10.327169 0.000000 46 H 8.420650 7.811883 4.764480 7.317376 4.293870 47 H 13.172276 11.218710 4.718800 11.484645 2.456189 48 H 10.454769 9.996436 6.316744 8.892845 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627001907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205561395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000007 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 0.000000260 -0.000002637 -0.000001951 2 9 0.000000153 -0.000001724 -0.000000654 3 9 -0.000000376 0.000001393 0.000000067 4 8 0.000000111 0.000001181 0.000000323 5 7 0.000000211 -0.000000527 0.000002849 6 7 0.000000241 -0.000000114 -0.000001248 7 7 0.000000119 0.000000265 0.000002842 8 7 0.000000192 -0.000000566 0.000004488 9 7 -0.000000275 0.000001626 -0.000000048 10 6 -0.000000100 -0.000000060 0.000000272 11 6 -0.000000023 -0.000000139 -0.000001447 12 6 0.000000065 -0.000001087 0.000000987 13 6 -0.000000320 0.000000456 -0.000000258 14 6 -0.000000118 0.000000784 -0.000002575 15 6 0.000000075 -0.000000938 -0.000001073 16 6 0.000000226 -0.000000611 0.000000324 17 6 -0.000000242 0.000001841 0.000000356 18 6 -0.000000169 -0.000001317 -0.000001394 19 6 0.000000059 -0.000000204 -0.000000124 20 6 -0.000000294 0.000002169 0.000000300 21 6 0.000000211 -0.000001622 0.000002810 22 6 0.000000421 -0.000002456 -0.000001404 23 6 0.000000047 0.000001234 -0.000000024 24 6 0.000000084 -0.000000573 -0.000001068 25 6 -0.000000291 0.000000398 0.000004355 26 6 0.000000422 -0.000001270 -0.000001267 27 6 -0.000000079 0.000000867 -0.000000793 28 6 -0.000000088 -0.000000861 -0.000000955 29 6 -0.000000149 0.000001256 -0.000000040 30 6 -0.000000107 0.000000707 -0.000000736 31 6 -0.000000147 0.000001081 -0.000000330 32 1 0.000000167 -0.000001090 -0.000001731 33 1 0.000000214 -0.000001132 0.000001246 34 1 0.000000272 -0.000002038 0.000000805 35 1 -0.000000221 0.000001691 -0.000002109 36 1 -0.000000157 0.000001362 -0.000002397 37 1 -0.000000124 0.000000586 -0.000003442 38 1 -0.000000180 0.000001448 0.000001497 39 1 -0.000000410 0.000002539 0.000000550 40 1 0.000000107 -0.000001028 -0.000000339 41 1 -0.000000450 0.000003202 0.000000515 42 1 0.000000327 -0.000002050 0.000002709 43 1 0.000000430 -0.000003319 -0.000001683 44 1 -0.000000111 0.000001248 0.000004959 45 1 0.000000297 -0.000002272 -0.000001806 46 1 -0.000000143 0.000001288 -0.000000221 47 1 0.000000209 -0.000001301 -0.000001310 48 1 -0.000000347 0.000002317 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000084 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 55 57 65 95 101 102 120 121 DE= -3.27D-09 DEPred=-3.31D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 8.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00046 0.00199 0.00293 0.00421 0.00432 Eigenvalues --- 0.00573 0.00978 0.01093 0.01395 0.01582 Eigenvalues --- 0.01729 0.01780 0.01886 0.02061 0.02081 Eigenvalues --- 0.02099 0.02150 0.02170 0.02185 0.02192 Eigenvalues --- 0.02208 0.02216 0.02231 0.02236 0.02258 Eigenvalues --- 0.02275 0.02283 0.02333 0.02379 0.02462 Eigenvalues --- 0.02525 0.02783 0.02805 0.03880 0.04380 Eigenvalues --- 0.04990 0.05141 0.05569 0.05605 0.05645 Eigenvalues --- 0.05706 0.05898 0.06484 0.06649 0.07107 Eigenvalues --- 0.07883 0.08219 0.08503 0.09312 0.12162 Eigenvalues --- 0.12906 0.14477 0.15096 0.15406 0.15659 Eigenvalues --- 0.15947 0.15974 0.15993 0.16005 0.16013 Eigenvalues --- 0.16027 0.16085 0.16111 0.16368 0.16544 Eigenvalues --- 0.17488 0.19036 0.20560 0.21417 0.21857 Eigenvalues --- 0.22163 0.22668 0.22781 0.23299 0.23907 Eigenvalues --- 0.24116 0.24375 0.24505 0.24888 0.24984 Eigenvalues --- 0.25215 0.25520 0.25727 0.26364 0.27263 Eigenvalues --- 0.28225 0.29347 0.29972 0.31620 0.32333 Eigenvalues --- 0.32505 0.33706 0.34042 0.34488 0.34569 Eigenvalues --- 0.34615 0.34677 0.34908 0.34962 0.35220 Eigenvalues --- 0.35429 0.35501 0.35513 0.35567 0.35654 Eigenvalues --- 0.35724 0.35941 0.36035 0.36166 0.36639 Eigenvalues --- 0.37433 0.39852 0.41900 0.42122 0.42723 Eigenvalues --- 0.43030 0.43784 0.44659 0.45834 0.45973 Eigenvalues --- 0.46656 0.47167 0.47349 0.47543 0.47874 Eigenvalues --- 0.48071 0.49447 0.50136 0.50842 0.51361 Eigenvalues --- 0.52645 0.53826 0.54983 0.55785 0.61646 Eigenvalues --- 0.63571 0.67580 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.01291311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97593 0.02407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00001 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00001 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00001 -0.00001 1.89882 A25 1.94829 -0.00000 -0.00000 0.00001 0.00000 1.94830 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 0.00000 2.05861 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A45 2.00349 0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 -0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 0.00000 2.06852 A61 2.08456 0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07767 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 -0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A80 2.09385 0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 0.00000 0.00000 0.00001 3.14088 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00001 3.14112 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 -0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 -0.00001 -0.00001 -2.83764 D6 -0.75215 -0.00000 0.00000 -0.00002 -0.00002 -0.75216 D7 1.36227 0.00000 0.00000 -0.00001 -0.00001 1.36226 D8 3.03667 0.00000 0.00001 -0.00001 -0.00001 3.03667 D9 0.01063 0.00000 -0.00000 0.00001 0.00001 0.01063 D10 -1.03001 0.00000 -0.00000 0.00002 0.00002 -1.02999 D11 1.05495 0.00000 0.00000 0.00001 0.00001 1.05496 D12 3.11938 0.00000 0.00000 0.00001 0.00001 3.11939 D13 1.96928 0.00000 0.00001 -0.00000 0.00000 1.96928 D14 -2.22894 0.00000 0.00001 -0.00001 -0.00000 -2.22895 D15 -0.16451 0.00000 0.00001 -0.00001 -0.00001 -0.16452 D16 -0.01686 -0.00000 -0.00000 -0.00001 -0.00001 -0.01686 D17 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D18 -3.02802 -0.00000 -0.00001 0.00002 0.00001 -3.02801 D19 0.11923 0.00000 -0.00001 0.00002 0.00002 0.11925 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D22 0.00167 -0.00000 -0.00000 -0.00000 -0.00001 0.00166 D23 -3.12655 -0.00000 -0.00000 -0.00001 -0.00001 -3.12656 D24 -0.00128 0.00000 0.00000 -0.00001 -0.00001 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-2.99522 D43 1.20396 -0.00000 -0.00000 0.00001 0.00001 1.20397 D44 -0.90284 -0.00000 -0.00000 0.00001 0.00001 -0.90283 D45 -0.88561 -0.00000 -0.00000 0.00001 0.00001 -0.88561 D46 -2.96962 -0.00000 -0.00000 0.00001 0.00001 -2.96960 D47 1.20677 0.00000 -0.00000 0.00002 0.00001 1.20678 D48 -3.06490 -0.00000 -0.00000 0.00000 0.00000 -3.06490 D49 0.07177 -0.00000 -0.00000 0.00001 0.00001 0.07178 D50 1.15600 -0.00000 -0.00000 0.00001 0.00001 1.15601 D51 -1.99051 -0.00000 -0.00000 0.00001 0.00001 -1.99050 D52 -0.96256 0.00000 -0.00000 0.00000 0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 0.00001 0.00001 2.17412 D54 1.11830 -0.00000 -0.00000 -0.00001 -0.00001 1.11828 D55 -0.98360 -0.00000 -0.00000 -0.00001 -0.00001 -0.98361 D56 -3.07230 -0.00000 -0.00000 -0.00001 -0.00002 -3.07232 D57 -1.07047 0.00000 -0.00000 -0.00001 -0.00001 -1.07048 D58 3.11082 0.00000 -0.00000 -0.00001 -0.00001 3.11081 D59 1.02212 0.00000 -0.00000 -0.00001 -0.00001 1.02211 D60 -3.12345 0.00000 -0.00000 -0.00001 -0.00001 -3.12346 D61 1.05784 0.00000 -0.00000 -0.00001 -0.00001 1.05783 D62 -1.03086 0.00000 -0.00000 -0.00001 -0.00002 -1.03088 D63 1.93025 -0.00000 -0.00000 -0.00009 -0.00009 1.93016 D64 -1.21957 -0.00000 -0.00000 -0.00009 -0.00009 -1.21966 D65 -2.17296 -0.00000 -0.00000 -0.00009 -0.00009 -2.17306 D66 0.96040 -0.00000 -0.00000 -0.00009 -0.00009 0.96031 D67 -0.10466 -0.00000 -0.00000 -0.00009 -0.00009 -0.10475 D68 3.02871 0.00000 -0.00000 -0.00009 -0.00009 3.02862 D69 -0.00295 0.00000 -0.00000 0.00001 0.00001 -0.00294 D70 3.13222 -0.00000 -0.00000 0.00001 0.00001 3.13223 D71 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 -0.00001 -0.00001 -3.13426 D74 0.01503 0.00000 0.00000 -0.00001 -0.00001 0.01503 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00001 0.00001 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13054 D88 0.00396 -0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92866 -0.00000 -0.00000 -0.00003 -0.00003 -2.92869 D90 0.21464 -0.00000 -0.00000 -0.00004 -0.00004 0.21461 D91 0.22803 -0.00000 -0.00000 -0.00004 -0.00004 0.22799 D92 -2.91185 -0.00000 -0.00000 -0.00004 -0.00004 -2.91190 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13020 D102 0.02509 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00970 -0.00000 -0.00000 -0.00001 -0.00001 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00001 -0.00001 -3.11822 D105 3.13221 0.00000 -0.00000 0.00001 0.00001 3.13222 D106 -0.00740 -0.00000 -0.00000 0.00001 0.00001 -0.00739 D107 -0.00771 0.00000 0.00000 0.00001 0.00001 -0.00771 D108 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00001 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00001 0.00001 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000546 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-3.292330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757846 -1.710181 2.595269 2 9 0 -3.549855 -0.978282 1.772297 3 9 0 -6.993152 -0.952097 -1.392122 4 8 0 -0.814888 0.230195 -1.271306 5 7 0 -2.110180 2.017356 0.699312 6 7 0 1.553271 -1.056690 0.251080 7 7 0 -1.842923 2.724474 -0.423100 8 7 0 -3.650043 3.570763 0.627862 9 7 0 8.624623 1.003774 -1.667089 10 6 0 -1.512294 -0.225053 -0.138748 11 6 0 -0.879957 -1.585471 0.283916 12 6 0 -1.358473 0.815124 0.998602 13 6 0 -2.998292 -0.432504 -0.467536 14 6 0 -0.816958 -2.562715 -0.894376 15 6 0 0.486871 -1.414834 0.895932 16 6 0 -3.943204 -0.794348 0.490818 17 6 0 -3.470579 -0.256754 -1.768133 18 6 0 2.655296 -0.987931 1.077175 19 6 0 -5.286945 -0.974817 0.214047 20 6 0 -4.810307 -0.427871 -2.099051 21 6 0 -3.193867 2.528122 1.301981 22 6 0 2.412462 -1.306005 2.384766 23 6 0 -5.696795 -0.783920 -1.096204 24 6 0 3.949657 -0.574720 0.501314 25 6 0 -2.793176 3.643563 -0.419443 26 6 0 5.148127 -0.723089 1.210056 27 6 0 3.984034 -0.018839 -0.783184 28 6 0 6.352255 -0.316836 0.657993 29 6 0 5.183085 0.388881 -1.346210 30 6 0 6.372973 0.242656 -0.624830 31 6 0 7.618264 0.663421 -1.201776 32 1 0 -1.533979 -2.002940 1.054611 33 1 0 -0.303075 1.077111 1.095258 34 1 0 -1.721767 0.427224 1.949198 35 1 0 -0.154792 -2.176322 -1.669834 36 1 0 -1.811651 -2.712760 -1.320787 37 1 0 -0.436170 -3.529480 -0.556803 38 1 0 -1.005298 1.178652 -1.369835 39 1 0 -2.756033 0.015042 -2.535250 40 1 0 -5.984593 -1.252189 0.993774 41 1 0 -5.164856 -0.289047 -3.113013 42 1 0 -3.601917 2.117644 2.214212 43 1 0 3.096804 -1.312612 3.220036 44 1 0 -2.862720 4.390589 -1.196763 45 1 0 5.149718 -1.170818 2.197714 46 1 0 3.056755 0.090610 -1.332955 47 1 0 7.276223 -0.436331 1.212136 48 1 0 5.202072 0.821070 -2.340239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446262 0.000000 3 F 8.749398 4.676594 0.000000 4 O 4.603146 4.266613 6.291531 0.000000 5 N 5.070972 3.492536 6.085653 2.958895 0.000000 6 N 2.560268 5.325612 8.703586 3.095466 4.803284 7 N 5.961603 4.630744 6.401644 2.828028 1.353237 8 N 7.154617 4.691863 5.976034 4.775389 2.188460 9 N 9.349835 12.805305 15.742171 9.479422 11.039166 10 C 3.851492 2.893286 5.669158 1.405814 2.467430 11 C 2.835543 3.116459 6.370355 2.391568 3.829669 12 C 3.661327 2.935484 6.370890 2.406265 1.449137 13 C 5.012166 2.370432 4.133249 2.419188 2.855187 14 C 3.922301 4.134042 6.402127 2.818232 5.018896 15 C 1.745967 4.153763 7.835820 3.016227 4.308510 16 C 5.231380 1.353050 3.587831 3.733783 3.362904 17 C 6.247504 3.614074 3.610181 2.745297 3.620849 18 C 2.535068 6.243973 9.959482 4.363642 5.646618 19 C 6.538385 2.333589 2.343382 4.863911 4.390947 20 C 7.394950 4.108409 2.353587 4.132988 4.593545 21 C 5.937326 3.555671 5.814180 4.190682 1.341070 22 C 1.716223 6.002645 10.141781 5.112980 5.860014 23 C 7.493152 3.588235 1.340296 4.989199 4.892324 24 C 3.982659 7.617148 11.111822 5.146937 6.593912 25 C 7.096536 5.170855 6.301270 4.036133 2.088695 26 C 4.708262 8.719870 12.419116 6.528664 7.775211 27 C 4.968185 8.013146 11.033603 4.830107 6.594189 28 C 6.082093 9.986540 13.516894 7.442404 8.778551 29 C 6.286816 9.373285 12.249942 6.000539 7.747761 30 C 6.761084 10.281022 13.441334 7.216885 8.767371 31 C 8.192489 11.673354 14.701688 8.444559 10.004494 32 H 2.777012 2.372500 6.073990 3.303615 4.076889 33 H 3.338350 3.901872 7.420370 2.565121 2.075202 34 H 3.336823 2.312715 6.391749 3.351552 2.059515 35 H 4.386490 4.980965 6.952627 2.527029 5.198397 36 H 4.789882 3.949295 5.472931 3.107566 5.152078 37 H 3.830285 4.650629 7.094693 3.845660 5.928535 38 H 5.213068 4.582590 6.355706 0.972386 2.491095 39 H 6.453368 4.491303 4.493916 2.326347 3.858597 40 H 6.945144 2.570811 2.607633 5.835572 5.078160 41 H 8.347605 5.191294 2.596876 4.752234 5.402256 42 H 5.814205 3.127741 5.824898 4.845496 2.128441 43 H 2.453389 6.810713 11.099964 6.152540 6.674984 44 H 8.044091 6.173512 6.755956 4.637677 3.129481 45 H 4.442691 8.712096 12.664283 7.040843 8.069435 46 H 4.894769 7.377832 10.104027 3.874648 5.877046 47 H 6.784172 10.854099 14.514243 8.489865 9.715355 48 H 7.107574 9.835998 12.359876 6.139671 8.008682 6 7 8 9 10 6 N 0.000000 7 N 5.126974 0.000000 8 N 6.973504 2.255306 0.000000 9 N 7.611104 10.680723 12.748477 0.000000 10 C 3.200199 2.981591 4.423334 10.324869 0.000000 11 C 2.490238 4.472450 5.863312 10.042293 1.558599 12 C 3.541290 2.429310 3.603094 10.334588 1.548933 13 C 4.650027 3.362047 4.201288 11.772595 1.536011 14 C 3.032848 5.406393 6.925542 10.122271 2.553259 15 C 1.296654 4.929672 6.483988 8.868019 2.546135 16 C 5.507952 4.198635 4.377090 12.877892 2.574835 17 C 5.473225 3.653232 4.519169 12.161129 2.547701 18 C 1.378992 6.022189 7.793643 6.865183 4.407863 19 C 6.840807 5.094311 4.849019 14.176926 3.864532 20 C 6.812757 4.642355 4.977082 13.517898 3.841981 21 C 6.040744 2.199887 1.322736 12.280705 3.533180 22 C 2.313651 6.499013 7.976436 7.768111 4.789602 23 C 7.379230 5.254924 5.111249 14.443849 4.328869 24 C 2.457148 6.730023 8.657741 5.389705 5.510431 25 C 6.436892 1.322013 1.355127 11.785213 4.084806 26 C 3.735494 7.964149 9.807339 4.831774 6.813847 27 C 2.838212 6.450493 8.553095 4.833435 5.537819 28 C 4.872701 8.807910 10.731277 3.509084 7.905337 29 C 4.220967 7.461362 9.594034 3.510732 6.831030 30 C 5.068041 8.584933 10.635148 2.595291 7.914067 31 C 6.469445 9.714337 11.780279 1.159791 9.235069 32 H 3.327486 4.962612 5.977124 10.938243 2.141368 33 H 2.951570 2.718520 4.199876 9.345572 2.163473 34 H 3.976365 3.304518 3.917399 10.975323 2.197468 35 H 2.803742 5.331223 7.108106 9.337621 2.827452 36 H 4.066452 5.510928 6.830781 11.083698 2.770472 37 H 3.274942 6.411613 7.883265 10.192208 3.500293 38 H 3.764359 1.996870 4.087501 9.636095 1.934686 39 H 5.242361 3.554711 4.842280 11.456467 2.710674 40 H 7.576886 5.913950 5.370742 15.019945 4.726423 41 H 7.552459 5.229932 5.584527 13.925223 4.710792 42 H 6.364452 3.227648 2.151831 12.876082 3.923159 43 H 3.355993 7.346524 8.722767 7.733460 5.805859 44 H 7.160313 2.101066 2.149709 11.985440 4.924145 45 H 4.091068 8.422529 10.118440 5.633872 7.122916 46 H 2.466967 5.636659 7.806241 5.652139 4.733072 47 H 5.836150 9.788949 11.652530 3.490274 8.894243 48 H 4.853315 7.545219 9.732953 3.492903 7.143083 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528862 0.000000 14 C 1.532106 3.909783 3.078671 0.000000 15 C 1.507282 2.896299 3.869158 2.494555 0.000000 16 C 3.170516 3.086920 1.393640 3.849585 4.491624 17 C 3.561982 3.642079 1.394810 3.622515 4.909155 18 C 3.672101 4.400855 5.887079 4.292261 2.217468 19 C 4.449644 4.387745 2.448794 4.871428 5.830569 20 C 4.739855 4.801630 2.438290 4.685685 6.164748 21 C 4.828280 2.528848 3.454670 6.032438 5.409215 22 C 3.915571 4.543192 6.178583 4.770875 2.436467 23 C 5.074362 5.076041 2.792962 5.197852 6.527204 24 C 4.939033 5.509556 7.016615 5.349831 3.585025 25 C 5.612301 3.474088 4.081508 6.530612 6.170600 26 C 6.159483 6.689294 8.322434 6.587495 4.722763 27 C 5.220292 5.693210 7.001688 5.434445 4.122910 28 C 7.352160 7.800813 9.418754 7.671469 5.972014 29 C 6.581478 6.962170 8.269321 6.701984 5.507724 30 C 7.534776 7.920764 9.396871 7.722555 6.301285 31 C 8.915411 9.243727 10.698198 9.036339 7.718568 32 H 1.093616 2.824079 2.631999 2.150818 2.110659 33 H 2.842607 1.091717 3.462002 4.179839 2.621743 34 H 2.744586 1.089074 2.865180 4.224255 3.062781 35 H 2.166127 4.185469 3.545689 1.090457 2.752227 36 H 2.171153 4.246280 2.708453 1.092591 3.446978 37 H 2.164007 4.705902 4.020411 1.092515 2.726568 38 H 3.223504 2.422061 2.716982 3.776157 3.753191 39 H 3.745531 3.883479 2.129419 3.619021 4.932949 40 H 5.164522 5.067029 3.424223 5.655709 6.474247 41 H 5.619627 5.710791 3.422445 5.384806 7.020047 42 H 4.984794 2.864840 3.749586 6.270972 5.561875 43 H 4.950745 5.414012 7.177951 5.814523 3.496235 44 H 6.468157 4.457167 4.879793 7.254311 7.021544 45 H 6.339680 6.909297 8.604577 6.862916 4.847301 46 H 4.573971 5.045326 6.138908 4.715732 3.720027 47 H 8.288871 8.727526 10.410907 8.628932 6.866786 48 H 7.047603 7.361294 8.504377 7.054732 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627330 6.793876 0.000000 19 C 1.383767 2.782775 7.989015 0.000000 20 C 2.755648 1.390561 8.132485 2.424202 0.000000 21 C 3.501185 4.154239 6.828315 4.223169 4.787253 22 C 6.651565 7.277202 1.367455 8.006408 8.546586 23 C 2.365128 2.384414 8.632649 1.386066 1.385038 24 C 7.895923 7.766041 1.475713 9.249725 9.138951 25 C 4.673991 4.182142 7.305919 5.286741 4.844221 26 C 9.120015 9.130672 2.510379 10.485520 10.497988 27 C 8.066325 7.523163 2.483066 9.373336 8.901643 28 C 10.307883 10.118190 3.780686 11.666234 11.498540 29 C 9.384235 8.687967 3.762728 10.673126 10.054936 30 C 10.428018 9.922302 4.269928 11.753282 11.299942 31 C 11.775293 11.141361 5.705404 13.085596 12.508614 32 H 2.753711 3.842847 4.310543 3.980998 4.812562 33 H 4.137421 4.473398 3.607864 5.461310 5.725707 34 H 2.924704 4.164699 4.682069 4.205587 5.163196 35 H 4.574968 3.832603 4.105475 5.597465 4.991506 36 H 3.392011 2.997353 5.355266 4.177778 3.849461 37 H 4.569218 4.624467 4.322791 5.536292 5.579568 38 H 3.998256 2.880390 4.907330 5.047635 4.194135 39 H 3.349862 1.083013 6.583164 3.865743 2.146272 40 H 2.151709 3.865137 8.644332 1.082414 3.409400 41 H 3.838667 2.163405 8.899489 3.399194 1.083096 42 H 3.400921 4.638329 7.077441 4.050099 5.152096 43 H 7.568286 8.314276 2.211832 8.912762 9.570677 44 H 5.558682 4.721627 8.034163 6.054324 5.274920 45 H 9.259398 9.532732 2.740656 10.625314 10.872730 46 H 7.287573 6.551040 2.670794 8.552525 7.921262 47 H 11.248290 11.153834 4.655689 12.614252 12.531889 48 H 9.708787 8.758076 4.630040 10.943906 10.092857 21 22 23 24 25 21 C 0.000000 22 C 6.877781 0.000000 23 C 4.794326 8.840236 0.000000 24 C 7.829344 2.538727 9.780075 0.000000 25 C 2.089991 7.711062 5.337754 8.006716 0.000000 26 C 8.953641 3.033743 11.087600 1.400236 9.207997 27 C 7.896657 3.763315 9.716058 1.400043 7.712073 28 C 9.981831 4.413861 12.185032 2.421473 10.024198 29 C 9.042267 4.946632 10.945764 2.421408 8.664444 30 C 10.022992 5.209766 12.122514 2.794416 9.778887 31 C 11.253803 6.621352 13.393907 4.229916 10.857780 32 H 4.831868 4.222490 4.841597 5.693523 5.970043 33 H 3.241118 3.836171 6.112133 4.600765 3.883503 34 H 2.645703 4.503959 5.151912 5.938460 4.135604 35 H 6.340304 4.877297 5.742964 4.911773 6.511191 36 H 6.021318 5.792513 4.343409 6.409675 6.494509 37 H 6.910464 4.659547 5.958459 5.393116 7.551615 38 H 3.708032 5.652577 5.092810 5.579165 3.189912 39 H 4.607776 7.257070 3.370055 7.384769 4.200497 40 H 4.708916 8.511656 2.161045 9.969493 6.012546 41 H 5.595839 9.416769 2.143683 9.809145 5.324060 42 H 1.080353 6.922659 4.875085 8.198116 3.149386 43 H 7.615952 1.079835 9.810038 2.943347 8.514772 44 H 3.134033 8.550209 5.900647 8.599200 1.080329 45 H 9.170600 2.746968 11.342241 2.161771 9.649733 46 H 7.207955 4.023318 8.800312 2.145805 6.905046 47 H 10.882042 5.078146 13.181368 3.404477 10.986372 48 H 9.309757 5.884899 11.086430 3.404585 8.693671 26 27 28 29 30 26 C 0.000000 27 C 2.413314 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425247 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454062 2.454859 1.435500 32 H 6.805345 6.145129 8.074214 7.523542 8.389464 33 H 5.741907 4.807177 6.813788 6.044202 6.944395 34 H 7.004640 6.342007 8.210400 7.651024 8.496146 35 H 6.206980 4.750870 7.156685 5.931099 7.039546 36 H 7.668277 6.413750 8.735296 7.651611 8.729657 37 H 6.494767 5.649253 7.607860 6.895850 7.784476 38 H 6.938090 5.164453 7.777027 6.238620 7.474624 39 H 8.777693 6.964150 9.657529 8.036366 9.329537 40 H 11.147384 10.200601 12.376811 11.527605 12.552445 41 H 11.190842 9.444751 12.118792 10.519557 11.815044 42 H 9.254261 8.431820 10.365040 9.635429 10.539173 43 H 2.931805 4.299627 4.260703 5.300778 5.285369 44 H 9.803884 8.154272 10.512647 8.987268 10.140536 45 H 1.084404 3.401709 2.132164 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147190 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156693 48 H 3.871942 2.147902 3.406926 1.084085 2.155968 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.258033 3.317151 0.000000 34 H 9.860051 2.596391 1.778835 0.000000 35 H 8.288765 3.058564 4.272300 4.725595 0.000000 36 H 10.016789 2.494686 4.740906 4.534355 1.776170 37 H 9.103314 2.476320 4.895682 4.856779 1.774555 38 H 8.640575 4.034844 2.565172 3.477636 3.474077 39 H 10.479723 4.295668 4.508390 4.620592 3.509626 40 H 13.911424 4.513900 6.141302 4.680272 6.475755 41 H 12.960255 5.787037 6.573649 6.163919 5.544846 42 H 11.818469 4.753973 3.635537 2.542188 6.738444 43 H 6.625762 5.158466 4.667401 5.278322 5.935461 44 H 11.123976 6.907348 4.773288 5.187206 7.119059 45 H 4.584178 6.831611 6.000129 7.059235 6.641295 46 H 4.599206 5.581957 4.261203 5.806901 3.945441 47 H 2.674587 8.949789 7.729807 9.069333 8.158021 48 H 2.675619 8.054465 6.494215 8.154381 6.174933 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974380 4.811594 0.000000 39 H 3.131722 4.675431 2.403592 0.000000 40 H 4.990381 6.194783 6.024037 4.948078 0.000000 41 H 4.508929 6.276551 4.742862 2.495738 4.297129 42 H 6.247725 7.042052 4.524326 5.262494 4.303765 43 H 6.831721 5.626804 6.640825 8.315148 9.350490 44 H 7.181761 8.308140 3.714365 4.576936 6.810689 45 H 7.950981 6.659790 7.492105 9.290216 11.199508 46 H 5.617864 5.089989 4.205409 5.936306 9.432006 47 H 9.705013 8.495748 8.823737 10.718806 13.287684 48 H 7.919567 7.341506 6.292932 8.001197 11.855611 41 42 43 44 45 41 H 0.000000 42 H 6.050973 0.000000 43 H 10.459935 7.592839 0.000000 44 H 5.556154 4.165026 9.356845 0.000000 45 H 11.634938 9.349084 2.297760 10.327192 0.000000 46 H 8.420667 7.812117 4.764489 7.317688 4.293870 47 H 13.172284 11.218773 4.718800 11.484777 2.456188 48 H 10.454795 9.996717 6.316756 8.893249 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480036 4.301456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833336 0.0628115 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7604670457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7183230069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000004 -0.000004 -0.000002 Rot= 1.000000 0.000003 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 -0.000002786 -0.000001962 2 9 0.000000186 -0.000001924 -0.000000485 3 9 -0.000000108 0.000001415 0.000000135 4 8 0.000000142 0.000000839 0.000000050 5 7 -0.000000460 -0.000001404 0.000001862 6 7 -0.000000096 -0.000000240 -0.000000826 7 7 0.000000500 0.000000976 0.000003346 8 7 0.000000198 -0.000000451 0.000004324 9 7 -0.000000382 0.000001713 0.000000040 10 6 0.000000233 0.000000523 0.000000338 11 6 -0.000000151 -0.000000136 -0.000000980 12 6 0.000000632 -0.000000794 0.000001065 13 6 -0.000000209 0.000000381 -0.000000252 14 6 -0.000000096 0.000000523 -0.000002940 15 6 0.000000413 -0.000000937 -0.000001392 16 6 -0.000000140 -0.000000461 0.000000340 17 6 -0.000000597 0.000001698 -0.000000055 18 6 -0.000000311 -0.000001013 -0.000001494 19 6 0.000000119 -0.000000172 -0.000000281 20 6 -0.000000416 0.000002101 0.000000440 21 6 0.000000545 -0.000001275 0.000003329 22 6 0.000000694 -0.000002734 -0.000001205 23 6 -0.000000025 0.000001360 0.000000018 24 6 0.000000453 -0.000000637 -0.000000736 25 6 -0.000000526 -0.000000068 0.000004459 26 6 0.000000615 -0.000001107 -0.000001353 27 6 0.000000038 0.000001052 -0.000001567 28 6 -0.000000479 -0.000001090 -0.000000307 29 6 -0.000000437 0.000001040 0.000000035 30 6 0.000000071 0.000000923 -0.000001047 31 6 -0.000000255 0.000000981 -0.000000380 32 1 0.000000372 -0.000001097 -0.000001689 33 1 0.000000067 -0.000001134 0.000001440 34 1 0.000000074 -0.000002066 0.000000726 35 1 -0.000000266 0.000001657 -0.000002024 36 1 -0.000000128 0.000001411 -0.000002346 37 1 -0.000000238 0.000000618 -0.000003391 38 1 -0.000000274 0.000001562 0.000001414 39 1 -0.000000056 0.000002646 0.000000690 40 1 0.000000177 -0.000001013 -0.000000230 41 1 -0.000000536 0.000003184 0.000000460 42 1 0.000000047 -0.000002044 0.000002600 43 1 0.000000568 -0.000003315 -0.000001738 44 1 -0.000000119 0.000001228 0.000004882 45 1 0.000000337 -0.000002396 -0.000001827 46 1 0.000000006 0.000001357 -0.000000204 47 1 0.000000248 -0.000001408 -0.000001285 48 1 -0.000000405 0.000002515 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000828 RMS 0.000000175 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 41 45 49 55 57 65 79 89 95 101 102 120 122 DE= 2.00D-11 DEPred=-3.29D-11 R=-6.08D-01 Trust test=-6.08D-01 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00171 0.00231 0.00272 0.00405 0.00440 Eigenvalues --- 0.00599 0.00979 0.01140 0.01492 0.01620 Eigenvalues --- 0.01730 0.01759 0.01891 0.02063 0.02088 Eigenvalues --- 0.02100 0.02150 0.02170 0.02185 0.02193 Eigenvalues --- 0.02209 0.02217 0.02231 0.02239 0.02257 Eigenvalues --- 0.02275 0.02283 0.02332 0.02379 0.02467 Eigenvalues --- 0.02527 0.02787 0.02838 0.03856 0.04321 Eigenvalues --- 0.04988 0.05240 0.05573 0.05585 0.05662 Eigenvalues --- 0.05710 0.05904 0.06500 0.06763 0.07053 Eigenvalues --- 0.07915 0.08209 0.08524 0.09309 0.12099 Eigenvalues --- 0.13044 0.14250 0.15009 0.15443 0.15699 Eigenvalues --- 0.15971 0.15977 0.15991 0.16003 0.16011 Eigenvalues --- 0.16021 0.16081 0.16135 0.16389 0.16397 Eigenvalues --- 0.17542 0.19041 0.19996 0.21297 0.21861 Eigenvalues --- 0.22200 0.22628 0.22781 0.23279 0.23850 Eigenvalues --- 0.24138 0.24337 0.24388 0.24894 0.24970 Eigenvalues --- 0.25212 0.25539 0.25764 0.26423 0.27379 Eigenvalues --- 0.28098 0.29213 0.29687 0.31508 0.32229 Eigenvalues --- 0.32519 0.33399 0.33924 0.34476 0.34514 Eigenvalues --- 0.34593 0.34673 0.34873 0.34920 0.35234 Eigenvalues --- 0.35391 0.35501 0.35542 0.35586 0.35650 Eigenvalues --- 0.35724 0.35919 0.36025 0.36063 0.36545 Eigenvalues --- 0.37287 0.39879 0.41885 0.42031 0.42692 Eigenvalues --- 0.42791 0.43706 0.44087 0.45841 0.46025 Eigenvalues --- 0.46329 0.46672 0.47278 0.47539 0.47867 Eigenvalues --- 0.48048 0.49400 0.49535 0.50999 0.51356 Eigenvalues --- 0.52630 0.53778 0.54928 0.55780 0.61307 Eigenvalues --- 0.63573 0.67312 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.95425782D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.32438 0.66338 0.01224 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94533 0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04847 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 -0.00000 0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 0.00000 -0.00000 2.13249 A43 2.05861 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09206 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-8.790307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710317 2.595252 2 9 0 -3.549838 -0.978265 1.772316 3 9 0 -6.993179 -0.952011 -1.392053 4 8 0 -0.814882 0.230118 -1.271339 5 7 0 -2.110116 2.017346 0.699255 6 7 0 1.553253 -1.056714 0.251086 7 7 0 -1.842836 2.724444 -0.423164 8 7 0 -3.649936 3.570795 0.627782 9 7 0 8.624552 1.003984 -1.667028 10 6 0 -1.512284 -0.225093 -0.138763 11 6 0 -0.879971 -1.585515 0.283922 12 6 0 -1.358436 0.815103 0.998567 13 6 0 -2.998292 -0.432518 -0.467530 14 6 0 -0.816994 -2.562781 -0.894355 15 6 0 0.486861 -1.414895 0.895933 16 6 0 -3.943200 -0.794329 0.490842 17 6 0 -3.470593 -0.256768 -1.768122 18 6 0 2.655285 -0.987984 1.077173 19 6 0 -5.286949 -0.974764 0.214092 20 6 0 -4.810331 -0.427851 -2.099019 21 6 0 -3.193789 2.528151 1.301915 22 6 0 2.412467 -1.306123 2.384751 23 6 0 -5.696813 -0.783866 -1.096156 24 6 0 3.949635 -0.574728 0.501319 25 6 0 -2.793066 3.643556 -0.419523 26 6 0 5.148113 -0.723110 1.210046 27 6 0 3.983993 -0.018784 -0.783153 28 6 0 6.352229 -0.316806 0.657995 29 6 0 5.183032 0.388988 -1.346166 30 6 0 6.372927 0.242752 -0.624800 31 6 0 7.618205 0.663578 -1.201730 32 1 0 -1.533997 -2.002960 1.054626 33 1 0 -0.303032 1.077067 1.095221 34 1 0 -1.721741 0.427226 1.949168 35 1 0 -0.154811 -2.176421 -1.669813 36 1 0 -1.811689 -2.712799 -1.320770 37 1 0 -0.436241 -3.529552 -0.556762 38 1 0 -1.005266 1.178579 -1.369879 39 1 0 -2.756048 0.015004 -2.535249 40 1 0 -5.984593 -1.252110 0.993832 41 1 0 -5.164892 -0.289028 -3.112977 42 1 0 -3.601855 2.117698 2.214151 43 1 0 3.096819 -1.312763 3.220013 44 1 0 -2.862588 4.390574 -1.196854 45 1 0 5.149719 -1.170890 2.197680 46 1 0 3.056708 0.090675 -1.332912 47 1 0 7.276203 -0.436311 1.212126 48 1 0 5.202003 0.821229 -2.340173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446273 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603185 4.266615 6.291531 0.000000 5 N 5.071049 3.492555 6.085635 2.958894 0.000000 6 N 2.560267 5.325582 8.703584 3.095444 4.803225 7 N 5.961673 4.630771 6.401648 2.828030 1.353237 8 N 7.154698 4.691899 5.976017 4.775386 2.188460 9 N 9.349833 12.805240 15.742143 9.479365 11.038990 10 C 3.851527 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661398 2.935489 6.370878 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855184 14 C 3.922269 4.134037 6.402152 2.818227 5.018895 15 C 1.745966 4.153749 7.835825 3.016234 4.308509 16 C 5.231395 1.353049 3.587831 3.733784 3.362907 17 C 6.247528 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243947 9.959480 4.363638 5.646581 19 C 6.538396 2.333588 2.343382 4.863911 4.390942 20 C 7.394970 4.108410 2.353587 4.132988 4.593526 21 C 5.937409 3.555699 5.814151 4.190679 1.341070 22 C 1.716224 6.002637 10.141786 5.113004 5.860043 23 C 7.493167 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617110 11.111813 5.146913 6.593831 25 C 7.096610 5.170889 6.301270 4.036132 2.088695 26 C 4.708262 8.719839 12.419110 6.528646 7.775145 27 C 4.968186 8.013091 11.033584 4.830060 6.594052 28 C 6.082093 9.986499 13.516882 7.442374 8.778454 29 C 6.286815 9.373224 12.249918 6.000484 7.747600 30 C 6.761083 10.280968 13.441314 7.216839 8.767230 31 C 8.192487 11.673293 14.701663 8.444506 10.004332 32 H 2.777005 2.372486 6.073994 3.303616 4.076893 33 H 3.338426 3.901871 7.420361 2.565135 2.075203 34 H 3.336902 2.312708 6.391722 3.351554 2.059514 35 H 4.386455 4.980968 6.952670 2.527034 5.198401 36 H 4.789860 3.949297 5.472960 3.107544 5.152070 37 H 3.830232 4.650608 7.094707 3.845661 5.928533 38 H 5.213117 4.582599 6.355707 0.972386 2.491092 39 H 6.453393 4.491303 4.493917 2.326342 3.858576 40 H 6.945149 2.570810 2.607633 5.835572 5.078158 41 H 8.347627 5.191295 2.596876 4.752234 5.402233 42 H 5.814293 3.127764 5.824851 4.845494 2.128442 43 H 2.453391 6.810709 11.099971 6.152571 6.675030 44 H 8.044162 6.173549 6.755967 4.637676 3.129481 45 H 4.442692 8.712079 12.664283 7.040837 8.069407 46 H 4.894769 7.377771 10.104005 3.874589 5.876889 47 H 6.784172 10.854063 14.514233 8.489840 9.715269 48 H 7.107573 9.835927 12.359846 6.139603 8.008489 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973443 2.255306 0.000000 9 N 7.611105 10.680515 12.748244 0.000000 10 C 3.200171 2.981596 4.423337 10.324809 0.000000 11 C 2.490239 4.472452 5.863316 10.042295 1.558599 12 C 3.541236 2.429310 3.603095 10.334463 1.548933 13 C 4.650010 3.362061 4.201293 11.772546 1.536012 14 C 3.032877 5.406396 6.925547 10.122334 2.553259 15 C 1.296654 4.929669 6.483988 8.868019 2.546135 16 C 5.507932 4.198654 4.377106 12.877839 2.574836 17 C 5.473220 3.653235 4.519154 12.161096 2.547703 18 C 1.378992 6.022145 7.793602 6.865182 4.407850 19 C 6.840793 5.094325 4.849026 14.176880 3.864532 20 C 6.812757 4.642357 4.977060 13.517872 3.841982 21 C 6.040687 2.199887 1.322737 12.280509 3.533180 22 C 2.313651 6.499036 7.976466 7.768108 4.789616 23 C 7.379225 5.254931 5.111236 14.443816 4.328870 24 C 2.457148 6.729928 8.657646 5.389704 5.510400 25 C 6.436827 1.322013 1.355127 11.784974 4.084810 26 C 3.735494 7.964068 9.807258 4.831774 6.813824 27 C 2.838212 6.450335 8.552934 4.833434 5.537767 28 C 4.872701 8.807792 10.731154 3.509084 7.905302 29 C 4.220967 7.461174 9.593836 3.510732 6.830972 30 C 5.068041 8.584766 10.634971 2.595290 7.914017 31 C 6.469445 9.714146 11.780069 1.159790 9.235013 32 H 3.327487 4.962620 5.977134 10.938247 2.141369 33 H 2.951504 2.718518 4.199874 9.345433 2.163476 34 H 3.976323 3.304518 3.917400 10.975214 2.197464 35 H 2.803761 5.331232 7.108117 9.337676 2.827460 36 H 4.066471 5.510924 6.830780 11.083750 2.770463 37 H 3.275002 6.411617 7.883267 10.192332 3.500292 38 H 3.764317 1.996870 4.087496 9.635984 1.934686 39 H 5.242358 3.554704 4.842256 11.456438 2.710671 40 H 7.576870 5.913967 5.370756 15.019895 4.726423 41 H 7.552465 5.229929 5.584496 13.925208 4.710794 42 H 6.364405 3.227649 2.151829 12.875905 3.923159 43 H 3.355993 7.346562 8.722815 7.733455 5.805879 44 H 7.160246 2.101066 2.149709 11.985176 4.924150 45 H 4.091068 8.422487 10.118403 5.633872 7.122906 46 H 2.466967 5.636480 7.806063 5.652138 4.733010 47 H 5.836151 9.788842 11.652419 3.490275 8.894213 48 H 4.853316 7.544993 9.732713 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400825 5.887070 4.292275 2.217468 19 C 4.449646 4.387737 2.448794 4.871442 5.830567 20 C 4.739865 4.801619 2.438290 4.685710 6.164757 21 C 4.828282 2.528849 3.454666 6.032441 5.409216 22 C 3.915571 4.543217 6.178593 4.770864 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509492 7.016594 5.349861 3.585025 25 C 5.612304 3.474089 4.081520 6.530616 6.170598 26 C 6.159484 6.689245 8.322417 6.587518 4.722764 27 C 5.220292 5.693104 7.001650 5.434497 4.122909 28 C 7.352161 7.800741 9.418728 7.671503 5.972014 29 C 6.581478 6.962051 8.269277 6.702043 5.507723 30 C 7.534777 7.920661 9.396833 7.722606 6.301284 31 C 8.915412 9.243611 10.698153 9.036396 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621740 34 H 2.744585 1.089074 2.865166 4.224255 3.062783 35 H 2.166127 4.185472 3.545711 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446979 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223504 2.422062 2.716988 3.776155 3.753193 39 H 3.745537 3.883469 2.129417 3.619038 4.932958 40 H 5.164522 5.067022 3.424223 5.655721 6.474241 41 H 5.619640 5.710780 3.422445 5.384836 7.020061 42 H 4.984798 2.864843 3.749574 6.270975 5.561880 43 H 4.950746 5.414050 7.177966 5.814508 3.496235 44 H 6.468161 4.457167 4.879810 7.254316 7.021540 45 H 6.339680 6.909278 8.604570 6.862922 4.847301 46 H 4.573971 5.045204 6.138863 4.715795 3.720026 47 H 8.288873 8.727464 10.410884 8.628961 6.866787 48 H 7.047603 7.361154 8.504324 7.054803 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793877 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501189 4.154218 6.828278 4.223161 4.787224 22 C 6.651566 7.277218 1.367455 8.006409 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766032 1.475713 9.249704 9.138946 25 C 4.674013 4.182140 7.305874 5.286757 4.844215 26 C 9.119994 9.130665 2.510379 10.485503 10.497985 27 C 8.066283 7.523141 2.483068 9.373301 8.901627 28 C 10.307852 10.118176 3.780685 11.666209 11.498530 29 C 9.384186 8.687938 3.762728 10.673084 10.054915 30 C 10.427975 9.922277 4.269927 11.753246 11.299924 31 C 11.775244 11.141332 5.705403 13.085554 12.508591 32 H 2.753706 3.842850 4.310542 3.980997 4.812567 33 H 4.137417 4.473398 3.607825 5.461303 5.725704 34 H 2.924686 4.164682 4.682046 4.205565 5.163173 35 H 4.574986 3.832642 4.105478 5.597492 4.991551 36 H 3.392020 2.997361 5.355276 4.177798 3.849481 37 H 4.569210 4.624478 4.322829 5.536292 5.579584 38 H 3.998263 2.880392 4.907310 5.047639 4.194137 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400913 4.638298 7.077414 4.050074 5.152054 43 H 7.568290 8.314296 2.211832 8.912765 9.570694 44 H 5.558710 4.721631 8.034115 6.054349 5.274924 45 H 9.259388 9.532732 2.740655 10.625306 10.872733 46 H 7.287524 6.551014 2.670796 8.552484 7.921242 47 H 11.248263 11.153822 4.655689 12.614230 12.531881 48 H 9.708729 8.758039 4.630041 10.943856 10.092829 21 22 23 24 25 21 C 0.000000 22 C 6.877812 0.000000 23 C 4.794302 8.840243 0.000000 24 C 7.829261 2.538728 9.780063 0.000000 25 C 2.089990 7.711087 5.337757 8.006615 0.000000 26 C 8.953573 3.033742 11.087591 1.400236 9.207909 27 C 7.896514 3.763317 9.716034 1.400044 7.711906 28 C 9.981727 4.413859 12.185016 2.421472 10.024068 29 C 9.042095 4.946632 10.945735 2.421408 8.664238 30 C 10.022840 5.209765 12.122489 2.794416 9.778703 31 C 11.253626 6.621350 13.393877 4.229915 10.857564 32 H 4.831876 4.222487 4.841600 5.693524 5.970052 33 H 3.241118 3.836199 6.112126 4.600687 3.883502 34 H 2.645703 4.503989 5.151887 5.938408 4.135604 35 H 6.340312 4.877276 5.743003 4.911793 6.511202 36 H 6.021315 5.792506 4.343434 6.409697 6.494505 37 H 6.910464 4.659537 5.958469 5.393184 7.551619 38 H 3.708027 5.652601 5.092812 5.579114 3.189909 39 H 4.607749 7.257088 3.370056 7.384762 4.200483 40 H 4.708914 8.511650 2.161045 9.969468 6.012567 41 H 5.595804 9.416787 2.143682 9.809147 5.324046 42 H 1.080353 6.922696 4.875044 8.198045 3.149385 43 H 7.616001 1.079835 9.810047 2.943347 8.514815 44 H 3.134033 8.550232 5.900661 8.599093 1.080329 45 H 9.170574 2.746967 11.342240 2.161771 9.649688 46 H 7.207795 4.023320 8.800284 2.145806 6.904860 47 H 10.881950 5.078144 13.181355 3.404476 10.986254 48 H 9.309550 5.884900 11.086393 3.404585 8.693421 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074218 7.523543 8.389466 33 H 5.741846 4.807053 6.813703 6.044065 6.944276 34 H 7.004603 6.341917 8.210342 7.650920 8.496057 35 H 6.206988 4.750922 7.156705 5.931158 7.039589 36 H 7.668294 6.413788 8.735323 7.651657 8.729696 37 H 6.494824 5.649356 7.607937 6.895966 7.784580 38 H 6.938048 5.164361 7.776965 6.238513 7.474533 39 H 8.777688 6.964132 9.657516 8.036341 9.329516 40 H 11.147364 10.200562 12.376783 11.527560 12.552405 41 H 11.190845 9.444745 12.118790 10.519546 11.815036 42 H 9.254207 8.431694 10.364951 9.635275 10.539038 43 H 2.931802 4.299628 4.260699 5.300776 5.285366 44 H 9.803788 8.154094 10.512504 8.987046 10.140336 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257902 3.317151 0.000000 34 H 9.859950 2.596393 1.778836 0.000000 35 H 8.288816 3.058564 4.272302 4.725598 0.000000 36 H 10.016836 2.494692 4.740901 4.534352 1.776170 37 H 9.103429 2.476313 4.895685 4.856778 1.774556 38 H 8.640472 4.034845 2.565181 3.477635 3.474084 39 H 10.479697 4.295671 4.508390 4.620575 3.509666 40 H 13.911378 4.513897 6.141293 4.680250 6.475778 41 H 12.960243 5.787044 6.573647 6.163897 5.544898 42 H 11.818310 4.753983 3.635540 2.542191 6.738452 43 H 6.625758 5.158462 4.667442 5.278365 5.935436 44 H 11.123738 6.907357 4.773286 5.187206 7.119070 45 H 4.584178 6.831616 6.000102 7.059228 6.641282 46 H 4.599205 5.581954 4.261061 5.806797 3.945513 47 H 2.674588 8.949795 7.729734 9.069285 8.158034 48 H 2.675619 8.054465 6.494058 8.154258 6.175010 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131722 4.675445 2.403587 0.000000 40 H 4.990402 6.194779 6.024041 4.948079 0.000000 41 H 4.508951 6.276573 4.742863 2.495743 4.297129 42 H 6.247724 7.042052 4.524322 5.262462 4.303745 43 H 6.831710 5.626785 6.640859 8.315170 9.350487 44 H 7.181758 8.308145 3.714363 4.576928 6.810719 45 H 7.950986 6.659820 7.492084 9.290216 11.199497 46 H 5.617909 5.090103 4.205298 5.936284 9.431962 47 H 9.705037 8.495817 8.823681 10.718795 13.287659 48 H 7.919623 7.341639 6.292802 8.001165 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050926 0.000000 43 H 10.459956 7.592895 0.000000 44 H 5.556150 4.165025 9.356885 0.000000 45 H 11.634946 9.349071 2.297757 10.327139 0.000000 46 H 8.420659 7.811973 4.764491 7.317493 4.293871 47 H 13.172283 11.218697 4.718795 11.484646 2.456188 48 H 10.454780 9.996530 6.316755 8.892977 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621739265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200298885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 0.000002 0.000002 Rot= 1.000000 -0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2214 2149. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000002612 -0.000001777 2 9 0.000000260 -0.000001805 -0.000000373 3 9 -0.000000198 0.000001451 0.000000095 4 8 -0.000000157 0.000001264 0.000000454 5 7 0.000000122 -0.000000665 0.000002454 6 7 -0.000000001 -0.000000330 -0.000001169 7 7 -0.000000035 0.000000449 0.000003176 8 7 -0.000000001 -0.000000677 0.000004186 9 7 -0.000000178 0.000001588 -0.000000108 10 6 -0.000000015 0.000000154 0.000000099 11 6 0.000000041 -0.000000279 -0.000001414 12 6 0.000000189 -0.000001064 0.000001127 13 6 -0.000000025 0.000000466 0.000000074 14 6 -0.000000141 0.000000931 -0.000002426 15 6 0.000000129 -0.000000946 -0.000001412 16 6 0.000000029 -0.000000511 -0.000000206 17 6 -0.000000229 0.000001818 0.000000325 18 6 0.000000197 -0.000001130 -0.000001332 19 6 -0.000000016 -0.000000214 -0.000000207 20 6 -0.000000382 0.000002129 0.000000336 21 6 0.000000233 -0.000001350 0.000003088 22 6 0.000000320 -0.000002476 -0.000001573 23 6 -0.000000097 0.000001123 0.000000105 24 6 0.000000064 -0.000000579 -0.000001035 25 6 0.000000088 0.000000408 0.000004235 26 6 0.000000158 -0.000001258 -0.000001392 27 6 -0.000000133 0.000000722 -0.000000432 28 6 0.000000097 -0.000000727 -0.000001168 29 6 -0.000000100 0.000001308 -0.000000216 30 6 0.000000002 0.000000582 -0.000000570 31 6 -0.000000317 0.000001136 -0.000000206 32 1 0.000000135 -0.000001105 -0.000001731 33 1 0.000000138 -0.000001146 0.000001237 34 1 0.000000279 -0.000001983 0.000000763 35 1 -0.000000256 0.000001669 -0.000002099 36 1 -0.000000199 0.000001332 -0.000002428 37 1 -0.000000092 0.000000535 -0.000003448 38 1 -0.000000147 0.000001369 0.000001435 39 1 -0.000000349 0.000002601 0.000000484 40 1 0.000000149 -0.000001012 -0.000000355 41 1 -0.000000429 0.000003192 0.000000514 42 1 0.000000298 -0.000002263 0.000002769 43 1 0.000000449 -0.000003332 -0.000001665 44 1 -0.000000150 0.000001204 0.000004978 45 1 0.000000305 -0.000002281 -0.000001789 46 1 -0.000000182 0.000001315 -0.000000246 47 1 0.000000148 -0.000001306 -0.000001358 48 1 -0.000000326 0.000002305 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001364 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 0.000000040 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 29 57 95 101 102 120 123 DE= -3.82D-11 DEPred=-8.79D-11 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00255 0.00279 0.00381 0.00460 Eigenvalues --- 0.00593 0.00972 0.01142 0.01509 0.01642 Eigenvalues --- 0.01756 0.01776 0.01908 0.02061 0.02085 Eigenvalues --- 0.02102 0.02151 0.02170 0.02188 0.02196 Eigenvalues --- 0.02207 0.02217 0.02233 0.02240 0.02257 Eigenvalues --- 0.02275 0.02283 0.02327 0.02368 0.02466 Eigenvalues --- 0.02528 0.02790 0.02887 0.03861 0.04364 Eigenvalues --- 0.04985 0.05243 0.05569 0.05593 0.05675 Eigenvalues --- 0.05715 0.05861 0.06528 0.06747 0.07158 Eigenvalues --- 0.07964 0.08225 0.08636 0.09310 0.12153 Eigenvalues --- 0.13031 0.14294 0.15039 0.15443 0.15729 Eigenvalues --- 0.15954 0.15974 0.15994 0.16004 0.16011 Eigenvalues --- 0.16033 0.16078 0.16131 0.16359 0.16410 Eigenvalues --- 0.17605 0.19120 0.19948 0.21236 0.21860 Eigenvalues --- 0.22232 0.22620 0.22772 0.23343 0.23871 Eigenvalues --- 0.24158 0.24348 0.24429 0.24897 0.24969 Eigenvalues --- 0.25213 0.25533 0.25822 0.26500 0.27462 Eigenvalues --- 0.28098 0.29121 0.29805 0.31703 0.32173 Eigenvalues --- 0.32532 0.33446 0.33933 0.34470 0.34505 Eigenvalues --- 0.34616 0.34673 0.34857 0.34924 0.35216 Eigenvalues --- 0.35411 0.35499 0.35536 0.35589 0.35651 Eigenvalues --- 0.35723 0.35897 0.35997 0.36045 0.36605 Eigenvalues --- 0.37221 0.39701 0.41816 0.41992 0.42598 Eigenvalues --- 0.42857 0.43676 0.44239 0.45846 0.46107 Eigenvalues --- 0.46469 0.46723 0.47326 0.47510 0.47874 Eigenvalues --- 0.48056 0.49358 0.49606 0.50716 0.51312 Eigenvalues --- 0.52532 0.53763 0.54963 0.55725 0.61294 Eigenvalues --- 0.63565 0.67138 1.28287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.75296527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50285 0.49715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.534776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710264 2.595265 2 9 0 -3.549849 -0.978293 1.772304 3 9 0 -6.993165 -0.952032 -1.392093 4 8 0 -0.814877 0.230149 -1.271313 5 7 0 -2.110146 2.017347 0.699283 6 7 0 1.553260 -1.056704 0.251088 7 7 0 -1.842856 2.724462 -0.423123 8 7 0 -3.649989 3.570774 0.627798 9 7 0 8.624574 1.003903 -1.667067 10 6 0 -1.512287 -0.225078 -0.138748 11 6 0 -0.879965 -1.585498 0.283929 12 6 0 -1.358458 0.815109 0.998592 13 6 0 -2.998290 -0.432513 -0.467531 14 6 0 -0.816980 -2.562756 -0.894353 15 6 0 0.486867 -1.414871 0.895940 16 6 0 -3.943202 -0.794345 0.490829 17 6 0 -3.470582 -0.256750 -1.768124 18 6 0 2.655292 -0.987964 1.077175 19 6 0 -5.286947 -0.974790 0.214065 20 6 0 -4.810315 -0.427842 -2.099034 21 6 0 -3.193839 2.528129 1.301929 22 6 0 2.412471 -1.306078 2.384759 23 6 0 -5.696803 -0.783878 -1.096183 24 6 0 3.949645 -0.574725 0.501314 25 6 0 -2.793100 3.643560 -0.419490 26 6 0 5.148120 -0.723089 1.210050 27 6 0 3.984008 -0.018819 -0.783174 28 6 0 6.352239 -0.316806 0.657991 29 6 0 5.183050 0.388932 -1.346195 30 6 0 6.372942 0.242713 -0.624821 31 6 0 7.618224 0.663515 -1.201762 32 1 0 -1.533988 -2.002952 1.054631 33 1 0 -0.303058 1.077083 1.095259 34 1 0 -1.721769 0.427221 1.949187 35 1 0 -0.154802 -2.176386 -1.669810 36 1 0 -1.811675 -2.712782 -1.320768 37 1 0 -0.436218 -3.529526 -0.556767 38 1 0 -1.005266 1.178611 -1.369846 39 1 0 -2.756034 0.015039 -2.535242 40 1 0 -5.984594 -1.252153 0.993795 41 1 0 -5.164870 -0.289007 -3.112994 42 1 0 -3.601916 2.117660 2.214151 43 1 0 3.096822 -1.312707 3.220022 44 1 0 -2.862618 4.390585 -1.196813 45 1 0 5.149722 -1.170839 2.197698 46 1 0 3.056725 0.090627 -1.332938 47 1 0 7.276211 -0.436298 1.212127 48 1 0 5.202026 0.821143 -2.340215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603165 4.266616 6.291532 0.000000 5 N 5.071024 3.492561 6.085633 2.958893 0.000000 6 N 2.560267 5.325596 8.703584 3.095445 4.803251 7 N 5.961642 4.630780 6.401655 2.828032 1.353237 8 N 7.154676 4.691901 5.975998 4.775380 2.188460 9 N 9.349835 12.805271 15.742143 9.479376 11.039063 10 C 3.851514 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116446 6.370364 2.391567 3.829668 12 C 3.661375 2.935492 6.370877 2.406269 1.449137 13 C 5.012186 2.370434 4.133248 2.419189 2.855183 14 C 3.922281 4.134024 6.402143 2.818231 5.018895 15 C 1.745966 4.153756 7.835827 3.016225 4.308512 16 C 5.231398 1.353050 3.587831 3.733785 3.362909 17 C 6.247525 3.614075 3.610181 2.745298 3.620829 18 C 2.535068 6.243963 9.959483 4.363631 5.646601 19 C 6.538402 2.333588 2.343382 4.863912 4.390943 20 C 7.394971 4.108410 2.353587 4.132989 4.593521 21 C 5.937390 3.555699 5.814133 4.190673 1.341071 22 C 1.716224 6.002650 10.141792 5.112988 5.860039 23 C 7.493171 3.588235 1.340296 4.989200 4.892307 24 C 3.982660 7.617131 11.111815 5.146912 6.593868 25 C 7.096582 5.170896 6.301267 4.036129 2.088695 26 C 4.708262 8.719857 12.419112 6.528642 7.775172 27 C 4.968187 8.013118 11.033584 4.830069 6.594116 28 C 6.082093 9.986521 13.516884 7.442374 8.778493 29 C 6.286816 9.373253 12.249918 6.000496 7.747673 30 C 6.761084 10.280995 13.441315 7.216846 8.767290 31 C 8.192488 11.673322 14.701663 8.444516 10.004400 32 H 2.777008 2.372483 6.074002 3.303616 4.076890 33 H 3.338392 3.901873 7.420361 2.565135 2.075202 34 H 3.336886 2.312711 6.391721 3.351554 2.059514 35 H 4.386466 4.980956 6.952653 2.527036 5.198401 36 H 4.789869 3.949277 5.472949 3.107554 5.152069 37 H 3.830252 4.650598 7.094702 3.845663 5.928533 38 H 5.213090 4.582602 6.355711 0.972386 2.491091 39 H 6.453387 4.491303 4.493917 2.326344 3.858570 40 H 6.945159 2.570809 2.607633 5.835573 5.078161 41 H 8.347627 5.191295 2.596876 4.752235 5.402227 42 H 5.814282 3.127757 5.824823 4.845487 2.128442 43 H 2.453391 6.810723 11.099978 6.152552 6.675021 44 H 8.044132 6.173557 6.755968 4.637674 3.129481 45 H 4.442692 8.712093 12.664287 7.040828 8.069415 46 H 4.894770 7.377800 10.104005 3.874606 5.876966 47 H 6.784172 10.854083 14.514235 8.489838 9.715302 48 H 7.107574 9.835959 12.359844 6.139621 8.008578 6 7 8 9 10 6 N 0.000000 7 N 5.126928 0.000000 8 N 6.973469 2.255307 0.000000 9 N 7.611104 10.680582 12.748339 0.000000 10 C 3.200180 2.981599 4.423331 10.324829 0.000000 11 C 2.490238 4.472453 5.863311 10.042293 1.558599 12 C 3.541264 2.429310 3.603094 10.334521 1.548933 13 C 4.650015 3.362066 4.201281 11.772559 1.536012 14 C 3.032865 5.406400 6.925538 10.122307 2.553259 15 C 1.296654 4.929667 6.483990 8.868018 2.546135 16 C 5.507940 4.198662 4.377099 12.877857 2.574836 17 C 5.473220 3.653238 4.519133 12.161096 2.547703 18 C 1.378992 6.022154 7.793625 6.865182 4.407854 19 C 6.840799 5.094334 4.849016 14.176894 3.864532 20 C 6.812756 4.642361 4.977037 13.517868 3.841982 21 C 6.040716 2.199888 1.322736 12.280599 3.533174 22 C 2.313651 6.499021 7.976467 7.768110 4.789611 23 C 7.379227 5.254937 5.111218 14.443819 4.328870 24 C 2.457148 6.729954 8.657690 5.389704 5.510411 25 C 6.436848 1.322013 1.355127 11.785055 4.084808 26 C 3.735494 7.964082 9.807293 4.831774 6.813830 27 C 2.838210 6.450393 8.553007 4.833434 5.537787 28 C 4.872701 8.807820 10.731204 3.509084 7.905313 29 C 4.220966 7.461241 9.593922 3.510732 6.830993 30 C 5.068041 8.584818 10.635046 2.595290 7.914034 31 C 6.469444 9.714207 11.780155 1.159790 9.235032 32 H 3.327486 4.962620 5.977128 10.938245 2.141369 33 H 2.951540 2.718515 4.199877 9.345502 2.163476 34 H 3.976354 3.304517 3.917400 10.975276 2.197464 35 H 2.803750 5.331235 7.108107 9.337649 2.827458 36 H 4.066462 5.510931 6.830767 11.083725 2.770465 37 H 3.274981 6.411619 7.883259 10.192286 3.500292 38 H 3.764322 1.996872 4.087491 9.636010 1.934687 39 H 5.242355 3.554703 4.842234 11.456432 2.710672 40 H 7.576877 5.913977 5.370751 15.019913 4.726423 41 H 7.552462 5.229931 5.584469 13.925196 4.710795 42 H 6.364436 3.227649 2.151829 12.876000 3.923150 43 H 3.355993 7.346541 8.722813 7.733458 5.805873 44 H 7.160263 2.101066 2.149709 11.985256 4.924149 45 H 4.091070 8.422483 10.118418 5.633872 7.122907 46 H 2.466965 5.636555 7.806146 5.652138 4.733036 47 H 5.836151 9.788863 11.652463 3.490276 8.894221 48 H 4.853314 7.545080 9.732817 3.492902 7.143040 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896303 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849581 4.491623 17 C 3.561993 3.642069 1.394810 3.622533 4.909163 18 C 3.672101 4.400845 5.887073 4.292269 2.217468 19 C 4.449645 4.387738 2.448794 4.871431 5.830571 20 C 4.739867 4.801618 2.438290 4.685706 6.164758 21 C 4.828278 2.528849 3.454653 6.032431 5.409221 22 C 3.915571 4.543215 6.178593 4.770867 2.436467 23 C 5.074370 5.076029 2.792961 5.197866 6.527210 24 C 4.939033 5.509526 7.016600 5.349847 3.585025 25 C 5.612302 3.474088 4.081517 6.530613 6.170596 26 C 6.159484 6.689269 8.322421 6.587511 4.722764 27 C 5.220289 5.693160 7.001661 5.434470 4.122909 28 C 7.352161 7.800775 9.418735 7.671491 5.972014 29 C 6.581476 6.962111 8.269289 6.702014 5.507723 30 C 7.534776 7.920711 9.396843 7.722583 6.301284 31 C 8.915411 9.243666 10.698165 9.036371 7.718568 32 H 1.093615 2.824078 2.632002 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179844 2.621744 34 H 2.744586 1.089074 2.865165 4.224254 3.062794 35 H 2.166128 4.185475 3.545701 1.090457 2.752220 36 H 2.171153 4.246275 2.708449 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776158 3.753184 39 H 3.745541 3.883467 2.129417 3.619043 4.932956 40 H 5.164521 5.067024 3.424223 5.655707 6.474246 41 H 5.619643 5.710777 3.422446 5.384834 7.020060 42 H 4.984792 2.864843 3.749555 6.270962 5.561888 43 H 4.950746 5.414044 7.177965 5.814512 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021537 45 H 6.339682 6.909287 8.604572 6.862925 4.847302 46 H 4.573968 5.045270 6.138877 4.715760 3.720025 47 H 8.288873 8.727493 10.410890 8.628953 6.866787 48 H 7.047600 7.361224 8.504339 7.054766 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627323 6.793875 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132486 2.424202 0.000000 21 C 3.501180 4.154198 6.828306 4.223149 4.787202 22 C 6.651573 7.277214 1.367456 8.006417 8.546599 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895909 7.766030 1.475713 9.249713 9.138943 25 C 4.674015 4.182131 7.305887 5.286759 4.844207 26 C 9.120005 9.130663 2.510379 10.485512 10.497982 27 C 8.066299 7.523141 2.483068 9.373312 8.901624 28 C 10.307866 10.118174 3.780686 11.666219 11.498527 29 C 9.384204 8.687939 3.762728 10.673097 10.054911 30 C 10.427991 9.922277 4.269928 11.753258 11.299921 31 C 11.775262 11.141332 5.705403 13.085567 12.508587 32 H 2.753710 3.842859 4.310542 3.981002 4.812577 33 H 4.137418 4.473397 3.607849 5.461304 5.725703 34 H 2.924687 4.164680 4.682074 4.205565 5.163172 35 H 4.574973 3.832632 4.105472 5.597476 4.991538 36 H 3.392004 2.997365 5.355270 4.177780 3.849480 37 H 4.569203 4.624480 4.322816 5.536284 5.579585 38 H 3.998266 2.880394 4.907305 5.047643 4.194139 39 H 3.349862 1.083013 6.583162 3.865743 2.146274 40 H 2.151708 3.865137 8.644327 1.082415 3.409401 41 H 3.838668 2.163406 8.899493 3.399194 1.083096 42 H 3.400895 4.638274 7.077448 4.050052 5.152026 43 H 7.568298 8.314291 2.211832 8.912775 9.570693 44 H 5.558714 4.721625 8.034124 6.054354 5.274919 45 H 9.259396 9.532730 2.740656 10.625314 10.872732 46 H 7.287543 6.551015 2.670796 8.552497 7.921239 47 H 11.248275 11.153820 4.655689 12.614240 12.531879 48 H 9.708749 8.758040 4.630041 10.943870 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794284 8.840248 0.000000 24 C 7.829307 2.538728 9.780066 0.000000 25 C 2.089990 7.711077 5.337754 8.006648 0.000000 26 C 8.953610 3.033742 11.087594 1.400236 9.207931 27 C 7.896587 3.763318 9.716037 1.400044 7.711970 28 C 9.981779 4.413860 12.185019 2.421473 10.024105 29 C 9.042179 4.946634 10.945738 2.421408 8.664315 30 C 10.022914 5.209766 12.122492 2.794416 9.778765 31 C 11.253709 6.621351 13.393880 4.229915 10.857637 32 H 4.831869 4.222489 4.841608 5.693524 5.970050 33 H 3.241121 3.836191 6.112126 4.600730 3.883501 34 H 2.645704 4.503998 5.151886 5.938448 4.135604 35 H 6.340303 4.877280 5.742987 4.911780 6.511197 36 H 6.021301 5.792508 4.343423 6.409686 6.494504 37 H 6.910457 4.659541 5.958465 5.393160 7.551616 38 H 3.708023 5.652581 5.092815 5.579119 3.189906 39 H 4.607730 7.257080 3.370056 7.384756 4.200470 40 H 4.708906 8.511663 2.161045 9.969481 6.012572 41 H 5.595780 9.416784 2.143682 9.809140 5.324035 42 H 1.080353 6.922712 4.875017 8.198099 3.149385 43 H 7.616004 1.079835 9.810052 2.943348 8.514799 44 H 3.134033 8.550217 5.900661 8.599120 1.080329 45 H 9.170593 2.746966 11.342243 2.161771 9.649690 46 H 7.207877 4.023322 8.800287 2.145806 6.904938 47 H 10.881996 5.078144 13.181358 3.404477 10.986284 48 H 9.309649 5.884901 11.086396 3.404585 8.693518 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145127 8.074217 7.523541 8.389465 33 H 5.741875 4.807124 6.813744 6.044140 6.944338 34 H 7.004635 6.341975 8.210382 7.650983 8.496112 35 H 6.206983 4.750891 7.156694 5.931125 7.039566 36 H 7.668288 6.413765 8.735312 7.651630 8.729676 37 H 6.494810 5.649311 7.607914 6.895918 7.784541 38 H 6.938046 5.164386 7.776971 6.238542 7.474552 39 H 8.777681 6.964126 9.657510 8.036335 9.329510 40 H 11.147376 10.200577 12.376797 11.527576 12.552421 41 H 11.190839 9.444735 12.118782 10.519535 11.815026 42 H 9.254253 8.431770 10.365012 9.635362 10.539118 43 H 2.931802 4.299631 4.260700 5.300780 5.285368 44 H 9.803804 8.154154 10.512536 8.987120 10.140394 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257968 3.317145 0.000000 34 H 9.860009 2.596388 1.778836 0.000000 35 H 8.288790 3.058564 4.272311 4.725600 0.000000 36 H 10.016812 2.494692 4.740905 4.534347 1.776170 37 H 9.103386 2.476314 4.895688 4.856778 1.774556 38 H 8.640495 4.034845 2.565180 3.477635 3.474085 39 H 10.479691 4.295680 4.508388 4.620573 3.509662 40 H 13.911396 4.513901 6.141294 4.680251 6.475761 41 H 12.960231 5.787055 6.573645 6.163894 5.544886 42 H 11.818399 4.753972 3.635545 2.542193 6.738441 43 H 6.625760 5.158464 4.667429 5.278370 5.935441 44 H 11.123809 6.907357 4.773284 5.187207 7.119067 45 H 4.584178 6.831617 6.000111 7.059245 6.641289 46 H 4.599205 5.581953 4.261147 5.806862 3.945470 47 H 2.674588 8.949794 7.729767 9.069320 8.158028 48 H 2.675619 8.054463 6.494146 8.154329 6.174968 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974373 4.811597 0.000000 39 H 3.131736 4.675452 2.403588 0.000000 40 H 4.990381 6.194768 6.024046 4.948079 0.000000 41 H 4.508955 6.276576 4.742865 2.495742 4.297129 42 H 6.247702 7.042041 4.524317 5.262439 4.303727 43 H 6.831714 5.626792 6.640834 8.315160 9.350501 44 H 7.181760 8.308143 3.714361 4.576916 6.810727 45 H 7.950989 6.659820 7.492073 9.290210 11.199509 46 H 5.617879 5.090049 4.205335 5.936279 9.431978 47 H 9.705030 8.495799 8.823683 10.718788 13.287673 48 H 7.919589 7.341580 6.292843 8.001160 11.855575 41 42 43 44 45 41 H 0.000000 42 H 6.050896 0.000000 43 H 10.459952 7.592910 0.000000 44 H 5.556141 4.165025 9.356864 0.000000 45 H 11.634942 9.349100 2.297753 10.327136 0.000000 46 H 8.420649 7.812056 4.764494 7.317568 4.293871 47 H 13.172276 11.218752 4.718795 11.484670 2.456187 48 H 10.454767 9.996630 6.316759 8.893074 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833318 0.0628121 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7615724607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194284034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 775. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3340 2795. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000362 -0.000002743 -0.000001761 2 9 0.000000243 -0.000001785 -0.000000438 3 9 -0.000000251 0.000001445 0.000000076 4 8 -0.000000205 0.000001336 0.000000414 5 7 0.000000207 -0.000000721 0.000002451 6 7 0.000000007 -0.000000171 -0.000001143 7 7 -0.000000127 0.000000395 0.000003088 8 7 0.000000205 -0.000000541 0.000004136 9 7 -0.000000212 0.000001661 -0.000000082 10 6 0.000000005 0.000000079 0.000000055 11 6 0.000000082 -0.000000354 -0.000001392 12 6 0.000000073 -0.000001028 0.000001066 13 6 -0.000000061 0.000000454 0.000000121 14 6 -0.000000149 0.000000890 -0.000002363 15 6 0.000000115 -0.000000961 -0.000001434 16 6 0.000000111 -0.000000533 -0.000000106 17 6 -0.000000267 0.000001824 0.000000261 18 6 0.000000182 -0.000001196 -0.000001251 19 6 -0.000000024 -0.000000190 -0.000000190 20 6 -0.000000285 0.000002155 0.000000315 21 6 0.000000174 -0.000001319 0.000003108 22 6 0.000000347 -0.000002456 -0.000001633 23 6 -0.000000080 0.000001141 0.000000101 24 6 0.000000042 -0.000000576 -0.000001064 25 6 -0.000000088 0.000000417 0.000004274 26 6 0.000000171 -0.000001298 -0.000001378 27 6 -0.000000112 0.000000746 -0.000000434 28 6 0.000000113 -0.000000717 -0.000001201 29 6 -0.000000137 0.000001338 -0.000000214 30 6 -0.000000035 0.000000567 -0.000000519 31 6 -0.000000231 0.000001097 -0.000000250 32 1 0.000000142 -0.000001099 -0.000001747 33 1 0.000000192 -0.000001128 0.000001228 34 1 0.000000258 -0.000002011 0.000000805 35 1 -0.000000236 0.000001689 -0.000002112 36 1 -0.000000236 0.000001333 -0.000002440 37 1 -0.000000099 0.000000554 -0.000003453 38 1 -0.000000167 0.000001366 0.000001460 39 1 -0.000000348 0.000002562 0.000000489 40 1 0.000000145 -0.000000987 -0.000000338 41 1 -0.000000415 0.000003181 0.000000537 42 1 0.000000325 -0.000002275 0.000002823 43 1 0.000000446 -0.000003349 -0.000001682 44 1 -0.000000129 0.000001189 0.000005010 45 1 0.000000296 -0.000002325 -0.000001811 46 1 -0.000000180 0.000001318 -0.000000241 47 1 0.000000150 -0.000001312 -0.000001371 48 1 -0.000000317 0.000002338 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005010 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000046 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 29 57 65 95 101 102 120 124 DE= -3.55D-11 DEPred=-2.53D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00245 0.00284 0.00372 0.00438 Eigenvalues --- 0.00602 0.00978 0.01143 0.01502 0.01624 Eigenvalues --- 0.01747 0.01852 0.01913 0.02061 0.02087 Eigenvalues --- 0.02101 0.02151 0.02173 0.02187 0.02197 Eigenvalues --- 0.02210 0.02217 0.02233 0.02241 0.02258 Eigenvalues --- 0.02275 0.02283 0.02326 0.02379 0.02476 Eigenvalues --- 0.02526 0.02813 0.02870 0.03893 0.04436 Eigenvalues --- 0.04985 0.05235 0.05582 0.05590 0.05662 Eigenvalues --- 0.05713 0.05898 0.06504 0.06902 0.07170 Eigenvalues --- 0.07904 0.08267 0.08696 0.09306 0.12221 Eigenvalues --- 0.13037 0.14175 0.15052 0.15427 0.15739 Eigenvalues --- 0.15932 0.15981 0.15993 0.16005 0.16010 Eigenvalues --- 0.16026 0.16079 0.16122 0.16383 0.16626 Eigenvalues --- 0.17552 0.19123 0.20382 0.21212 0.21855 Eigenvalues --- 0.22212 0.22622 0.22785 0.23314 0.23911 Eigenvalues --- 0.24168 0.24361 0.24459 0.24881 0.24976 Eigenvalues --- 0.25198 0.25523 0.25689 0.26297 0.27407 Eigenvalues --- 0.27965 0.29486 0.29751 0.31674 0.32355 Eigenvalues --- 0.32558 0.33446 0.33936 0.34463 0.34513 Eigenvalues --- 0.34659 0.34668 0.34865 0.35059 0.35127 Eigenvalues --- 0.35389 0.35497 0.35538 0.35576 0.35653 Eigenvalues --- 0.35723 0.35904 0.36009 0.36078 0.36523 Eigenvalues --- 0.37240 0.39297 0.41764 0.42045 0.42684 Eigenvalues --- 0.42996 0.43713 0.44492 0.45821 0.45982 Eigenvalues --- 0.46529 0.46723 0.47286 0.47489 0.47869 Eigenvalues --- 0.48060 0.49055 0.49611 0.50593 0.51315 Eigenvalues --- 0.52372 0.53769 0.54954 0.55780 0.61202 Eigenvalues --- 0.63620 0.67302 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.99915307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12414232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 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1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 -0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00001 0.00001 3.11939 D13 1.96927 0.00000 0.00000 0.00001 0.00001 1.96928 D14 -2.22896 0.00000 0.00000 0.00001 0.00001 -2.22895 D15 -0.16452 0.00000 0.00000 0.00001 0.00001 -0.16451 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 0.00000 0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91329 0.00000 0.00000 0.00001 0.00001 -0.91327 D31 1.25624 0.00000 0.00000 0.00001 0.00001 1.25625 D32 -2.98097 0.00000 0.00000 0.00001 0.00001 -2.98095 D33 -2.98384 0.00000 0.00000 0.00001 0.00001 -2.98383 D34 -0.81431 0.00000 0.00000 0.00001 0.00001 -0.81430 D35 1.23166 0.00000 0.00000 0.00001 0.00001 1.23168 D36 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D37 -2.93107 0.00000 0.00000 0.00001 0.00001 -2.93106 D38 -0.88509 0.00000 0.00000 0.00001 0.00001 -0.88508 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95725 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96961 0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D49 0.07176 0.00000 0.00000 0.00000 0.00000 0.07177 D50 1.15600 0.00000 0.00000 0.00000 0.00000 1.15600 D51 -1.99051 0.00000 0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 -0.00000 0.00000 0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 0.00000 0.00000 0.00000 2.17411 D54 1.11830 0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 0.00000 0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 0.00000 0.00000 0.00000 0.00000 -3.07230 D57 -1.07047 -0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02212 -0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05785 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93020 0.00000 0.00000 0.00005 0.00005 1.93025 D64 -1.21961 0.00000 0.00000 0.00004 0.00004 -1.21957 D65 -2.17301 0.00000 0.00000 0.00005 0.00005 -2.17296 D66 0.96036 0.00000 0.00000 0.00004 0.00004 0.96040 D67 -0.10470 0.00000 0.00000 0.00005 0.00005 -0.10466 D68 3.02866 0.00000 0.00000 0.00004 0.00004 3.02871 D69 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D70 3.13222 -0.00000 0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92871 0.00000 0.00000 0.00003 0.00003 -2.92869 D90 0.21459 0.00000 0.00000 0.00003 0.00003 0.21462 D91 0.22797 0.00000 0.00000 0.00003 0.00003 0.22800 D92 -2.91191 0.00000 0.00000 0.00003 0.00003 -2.91188 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00739 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.643710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710350 2.595250 2 9 0 -3.549834 -0.978250 1.772324 3 9 0 -6.993184 -0.952005 -1.392036 4 8 0 -0.814882 0.230102 -1.271346 5 7 0 -2.110102 2.017348 0.699238 6 7 0 1.553248 -1.056711 0.251091 7 7 0 -1.842818 2.724439 -0.423184 8 7 0 -3.649919 3.570800 0.627751 9 7 0 8.624538 1.004022 -1.667018 10 6 0 -1.512283 -0.225098 -0.138765 11 6 0 -0.879974 -1.585520 0.283927 12 6 0 -1.358428 0.815103 0.998558 13 6 0 -2.998292 -0.432520 -0.467528 14 6 0 -0.817000 -2.562792 -0.894345 15 6 0 0.486859 -1.414903 0.895936 16 6 0 -3.943199 -0.794321 0.490849 17 6 0 -3.470596 -0.256777 -1.768119 18 6 0 2.655283 -0.987993 1.077175 19 6 0 -5.286950 -0.974754 0.214104 20 6 0 -4.810335 -0.427857 -2.099011 21 6 0 -3.193776 2.528159 1.301892 22 6 0 2.412471 -1.306153 2.384749 23 6 0 -5.696816 -0.783863 -1.096144 24 6 0 3.949631 -0.574727 0.501323 25 6 0 -2.793045 3.643555 -0.419551 26 6 0 5.148113 -0.723138 1.210035 27 6 0 3.983980 -0.018744 -0.783133 28 6 0 6.352227 -0.316824 0.657986 29 6 0 5.183017 0.389037 -1.346144 30 6 0 6.372917 0.242773 -0.624792 31 6 0 7.618193 0.663607 -1.201721 32 1 0 -1.534002 -2.002959 1.054633 33 1 0 -0.303022 1.077063 1.095209 34 1 0 -1.721735 0.427234 1.949162 35 1 0 -0.154815 -2.176439 -1.669805 36 1 0 -1.811696 -2.712809 -1.320760 37 1 0 -0.436252 -3.529564 -0.556747 38 1 0 -1.005258 1.178564 -1.369891 39 1 0 -2.756052 0.014988 -2.535249 40 1 0 -5.984592 -1.252093 0.993848 41 1 0 -5.164899 -0.289039 -3.112970 42 1 0 -3.601847 2.117712 2.214128 43 1 0 3.096826 -1.312804 3.220008 44 1 0 -2.862563 4.390568 -1.196886 45 1 0 5.149725 -1.170948 2.197656 46 1 0 3.056691 0.090737 -1.332880 47 1 0 7.276205 -0.436352 1.212104 48 1 0 5.201982 0.821309 -2.340138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603198 4.266616 6.291531 0.000000 5 N 5.071074 3.492556 6.085636 2.958893 0.000000 6 N 2.560267 5.325575 8.703581 3.095439 4.803208 7 N 5.961696 4.630774 6.401655 2.828029 1.353237 8 N 7.154726 4.691900 5.976013 4.775382 2.188461 9 N 9.349833 12.805225 15.742137 9.479354 11.038954 10 C 3.851539 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116448 6.370363 2.391568 3.829668 12 C 3.661422 2.935488 6.370878 2.406270 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855185 14 C 3.922258 4.134039 6.402154 2.818225 5.018895 15 C 1.745966 4.153747 7.835824 3.016236 4.308508 16 C 5.231400 1.353049 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745297 3.620834 18 C 2.535068 6.243941 9.959479 4.363640 5.646575 19 C 6.538399 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593527 21 C 5.937437 3.555699 5.814146 4.190676 1.341070 22 C 1.716224 6.002638 10.141788 5.113014 5.860057 23 C 7.493170 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617102 11.111810 5.146910 6.593814 25 C 7.096636 5.170892 6.301275 4.036130 2.088695 26 C 4.708263 8.719836 12.419108 6.528646 7.775144 27 C 4.968185 8.013075 11.033579 4.830047 6.594008 28 C 6.082094 9.986493 13.516880 7.442372 8.778444 29 C 6.286814 9.373206 12.249913 6.000470 7.747552 30 C 6.761083 10.280956 13.441310 7.216830 8.767200 31 C 8.192487 11.673279 14.701658 8.444496 10.004298 32 H 2.777003 2.372485 6.073990 3.303615 4.076894 33 H 3.338452 3.901869 7.420362 2.565137 2.075203 34 H 3.336927 2.312705 6.391719 3.351554 2.059515 35 H 4.386445 4.980970 6.952675 2.527033 5.198400 36 H 4.789851 3.949302 5.472963 3.107540 5.152070 37 H 3.830212 4.650609 7.094707 3.845660 5.928533 38 H 5.213132 4.582600 6.355711 0.972386 2.491091 39 H 6.453401 4.491302 4.493918 2.326342 3.858576 40 H 6.945151 2.570810 2.607633 5.835573 5.078160 41 H 8.347632 5.191295 2.596875 4.752235 5.402234 42 H 5.814323 3.127760 5.824839 4.845491 2.128442 43 H 2.453392 6.810712 11.099974 6.152583 6.675050 44 H 8.044187 6.173553 6.755975 4.637674 3.129482 45 H 4.442693 8.712081 12.664283 7.040841 8.069422 46 H 4.894767 7.377750 10.103999 3.874569 5.876826 47 H 6.784173 10.854060 14.514231 8.489840 9.715269 48 H 7.107572 9.835905 12.359839 6.139584 8.008426 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973426 2.255306 0.000000 9 N 7.611104 10.680473 12.748200 0.000000 10 C 3.200163 2.981597 4.423334 10.324796 0.000000 11 C 2.490239 4.472452 5.863314 10.042294 1.558599 12 C 3.541222 2.429310 3.603095 10.334437 1.548933 13 C 4.650005 3.362065 4.201289 11.772536 1.536012 14 C 3.032884 5.406396 6.925544 10.122343 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507927 4.198659 4.377105 12.877827 2.574837 17 C 5.473218 3.653240 4.519148 12.161090 2.547703 18 C 1.378992 6.022138 7.793597 6.865181 4.407848 19 C 6.840789 5.094331 4.849024 14.176871 3.864533 20 C 6.812755 4.642363 4.977054 13.517867 3.841982 21 C 6.040672 2.199887 1.322737 12.280471 3.533178 22 C 2.313651 6.499049 7.976483 7.768108 4.789623 23 C 7.379222 5.254937 5.111232 14.443809 4.328870 24 C 2.457147 6.729908 8.657628 5.389704 5.510394 25 C 6.436809 1.322013 1.355127 11.784927 4.084810 26 C 3.735492 7.964064 9.807259 4.831774 6.813822 27 C 2.838213 6.450286 8.552885 4.833433 5.537752 28 C 4.872699 8.807779 10.731144 3.509084 7.905298 29 C 4.220968 7.461120 9.593781 3.510731 6.830956 30 C 5.068041 8.584731 10.634936 2.595290 7.914006 31 C 6.469444 9.714106 11.780029 1.159790 9.235001 32 H 3.327488 4.962621 5.977133 10.938247 2.141368 33 H 2.951485 2.718517 4.199876 9.345403 2.163476 34 H 3.976311 3.304518 3.917401 10.975190 2.197464 35 H 2.803767 5.331231 7.108113 9.337686 2.827460 36 H 4.066476 5.510924 6.830777 11.083759 2.770463 37 H 3.275014 6.411616 7.883265 10.192350 3.500292 38 H 3.764305 1.996870 4.087493 9.635960 1.934687 39 H 5.242356 3.554707 4.842249 11.456433 2.710671 40 H 7.576865 5.913973 5.370756 15.019884 4.726423 41 H 7.552465 5.229935 5.584489 13.925206 4.710795 42 H 6.364391 3.227649 2.151829 12.875872 3.923156 43 H 3.355993 7.346582 8.722841 7.733454 5.805889 44 H 7.160228 2.101066 2.149709 11.985124 4.924150 45 H 4.091065 8.422500 10.118424 5.633872 7.122909 46 H 2.466970 5.636410 7.805993 5.652138 4.732988 47 H 5.836149 9.788838 11.652422 3.490275 8.894211 48 H 4.853317 7.544920 9.732637 3.492902 7.142994 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170513 3.086917 1.393641 3.849593 4.491618 17 C 3.561990 3.642071 1.394810 3.622535 4.909165 18 C 3.672101 4.400820 5.887068 4.292276 2.217468 19 C 4.449645 4.387737 2.448794 4.871445 5.830565 20 C 4.739864 4.801619 2.438290 4.685711 6.164758 21 C 4.828280 2.528849 3.454661 6.032438 5.409216 22 C 3.915571 4.543229 6.178598 4.770858 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527207 24 C 4.939033 5.509479 7.016589 5.349866 3.585024 25 C 5.612303 3.474089 4.081521 6.530614 6.170597 26 C 6.159482 6.689244 8.322415 6.587513 4.722763 27 C 5.220293 5.693070 7.001639 5.434516 4.122910 28 C 7.352159 7.800734 9.418725 7.671501 5.972013 29 C 6.581479 6.962015 8.269265 6.702061 5.507723 30 C 7.534777 7.920639 9.396825 7.722614 6.301284 31 C 8.915412 9.243586 10.698144 9.036405 7.718567 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865164 4.224255 3.062783 35 H 2.166127 4.185471 3.545714 1.090457 2.752219 36 H 2.171153 4.246275 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776153 3.753193 39 H 3.745537 3.883469 2.129417 3.619039 4.932960 40 H 5.164521 5.067022 3.424223 5.655723 6.474239 41 H 5.619640 5.710780 3.422446 5.384837 7.020062 42 H 4.984796 2.864844 3.749566 6.270973 5.561880 43 H 4.950746 5.414067 7.177972 5.814500 3.496235 44 H 6.468160 4.457167 4.879812 7.254314 7.021539 45 H 6.339677 6.909290 8.604572 6.862908 4.847299 46 H 4.573974 5.045154 6.138848 4.715826 3.720028 47 H 8.288870 8.727464 10.410883 8.628954 6.866786 48 H 7.047605 7.361108 8.504308 7.054829 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793878 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501186 4.154211 6.828274 4.223157 4.787217 22 C 6.651568 7.277224 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895890 7.766030 1.475713 9.249699 9.138945 25 C 4.674016 4.182140 7.305868 5.286762 4.844218 26 C 9.119992 9.130665 2.510379 10.485501 10.497984 27 C 8.066270 7.523136 2.483068 9.373291 8.901623 28 C 10.307848 10.118174 3.780685 11.666205 11.498529 29 C 9.384172 8.687932 3.762728 10.673073 10.054910 30 C 10.427965 9.922273 4.269927 11.753238 11.299920 31 C 11.775233 11.141326 5.705403 13.085545 12.508586 32 H 2.753704 3.842848 4.310542 3.980994 4.812564 33 H 4.137417 4.473400 3.607819 5.461303 5.725705 34 H 2.924684 4.164681 4.682042 4.205562 5.163171 35 H 4.574989 3.832646 4.105478 5.597496 4.991555 36 H 3.392024 2.997361 5.355276 4.177802 3.849483 37 H 4.569211 4.624479 4.322831 5.536293 5.579585 38 H 3.998265 2.880396 4.907308 5.047643 4.194141 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400905 4.638288 7.077411 4.050064 5.152043 43 H 7.568294 8.314304 2.211831 8.912768 9.570700 44 H 5.558714 4.721633 8.034108 6.054355 5.274928 45 H 9.259390 9.532734 2.740655 10.625307 10.872733 46 H 7.287508 6.551006 2.670796 8.552471 7.921237 47 H 11.248261 11.153821 4.655688 12.614228 12.531880 48 H 9.708712 8.758030 4.630040 10.943842 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794296 8.840245 0.000000 24 C 7.829245 2.538728 9.780060 0.000000 25 C 2.089991 7.711102 5.337761 8.006596 0.000000 26 C 8.953574 3.033744 11.087590 1.400236 9.207907 27 C 7.896470 3.763315 9.716028 1.400044 7.711854 28 C 9.981720 4.413860 12.185013 2.421472 10.024055 29 C 9.042046 4.946631 10.945728 2.421408 8.664180 30 C 10.022810 5.209764 12.122484 2.794415 9.778665 31 C 11.253591 6.621349 13.393871 4.229914 10.857520 32 H 4.831875 4.222487 4.841597 5.693525 5.970052 33 H 3.241120 3.836214 6.112126 4.600671 3.883502 34 H 2.645704 4.504001 5.151885 5.938396 4.135604 35 H 6.340308 4.877270 5.743008 4.911796 6.511199 36 H 6.021312 5.792501 4.343437 6.409701 6.494504 37 H 6.910462 4.659525 5.958470 5.393193 7.551617 38 H 3.708024 5.652611 5.092816 5.579103 3.189906 39 H 4.607742 7.257095 3.370056 7.384762 4.200481 40 H 4.708911 8.511650 2.161045 9.969462 6.012573 41 H 5.595796 9.416792 2.143682 9.809147 5.324048 42 H 1.080353 6.922715 4.875032 8.198033 3.149385 43 H 7.616026 1.079835 9.810050 2.943346 8.514838 44 H 3.134033 8.550246 5.900667 8.599072 1.080329 45 H 9.170594 2.746970 11.342240 2.161771 9.649705 46 H 7.207732 4.023318 8.800276 2.145806 6.904788 47 H 10.881953 5.078146 13.181353 3.404476 10.986252 48 H 9.309483 5.884898 11.086384 3.404585 8.693341 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523544 8.389466 33 H 5.741845 4.807011 6.813695 6.044023 6.944250 34 H 7.004604 6.341886 8.210336 7.650888 8.496037 35 H 6.206980 4.750942 7.156701 5.931178 7.039596 36 H 7.668289 6.413805 8.735320 7.651673 8.729704 37 H 6.494819 5.649385 7.607938 6.895996 7.784596 38 H 6.938045 5.164333 7.776957 6.238483 7.474513 39 H 8.777688 6.964129 9.657515 8.036336 9.329513 40 H 11.147361 10.200551 12.376778 11.527547 12.552396 41 H 11.190846 9.444744 12.118790 10.519545 11.815035 42 H 9.254211 8.431654 10.364947 9.635231 10.539012 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803784 8.154040 10.512490 8.986983 10.140295 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257874 3.317151 0.000000 34 H 9.859928 2.596394 1.778836 0.000000 35 H 8.288824 3.058564 4.272299 4.725597 0.000000 36 H 10.016844 2.494693 4.740901 4.534353 1.776170 37 H 9.103447 2.476312 4.895684 4.856778 1.774556 38 H 8.640449 4.034845 2.565181 3.477635 3.474082 39 H 10.479693 4.295668 4.508391 4.620573 3.509670 40 H 13.911368 4.513895 6.141292 4.680247 6.475782 41 H 12.960241 5.787041 6.573648 6.163895 5.544903 42 H 11.818279 4.753982 3.635543 2.542193 6.738449 43 H 6.625757 5.158462 4.667463 5.278381 5.935428 44 H 11.123690 6.907358 4.773286 5.187207 7.119067 45 H 4.584178 6.831614 6.000116 7.059242 6.641265 46 H 4.599204 5.581956 4.261001 5.806753 3.945551 47 H 2.674588 8.949794 7.729734 9.069287 8.158024 48 H 2.675619 8.054467 6.494004 8.154216 6.175039 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131720 4.675445 2.403591 0.000000 40 H 4.990407 6.194780 6.024045 4.948079 0.000000 41 H 4.508952 6.276574 4.742868 2.495743 4.297129 42 H 6.247721 7.042050 4.524319 5.262452 4.303736 43 H 6.831704 5.626770 6.640872 8.315179 9.350488 44 H 7.181757 8.308143 3.714361 4.576927 6.810727 45 H 7.950973 6.659800 7.492090 9.290218 11.199498 46 H 5.617936 5.090148 4.205255 5.936279 9.431948 47 H 9.705030 8.495810 8.823678 10.718795 13.287656 48 H 7.919646 7.341679 6.292761 8.001158 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459962 7.592921 0.000000 44 H 5.556154 4.165025 9.356908 0.000000 45 H 11.634946 9.349094 2.297765 10.327155 0.000000 46 H 8.420658 7.811915 4.764487 7.317418 4.293871 47 H 13.172283 11.218704 4.718799 11.484642 2.456188 48 H 10.454777 9.996469 6.316751 8.892891 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624986438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203545979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2792 2489. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2700 1512. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000389 -0.000002664 -0.000001740 2 9 0.000000249 -0.000001830 -0.000000367 3 9 -0.000000194 0.000001457 0.000000098 4 8 -0.000000230 0.000001336 0.000000464 5 7 0.000000047 -0.000000614 0.000002371 6 7 0.000000049 -0.000000405 -0.000001266 7 7 0.000000170 0.000000535 0.000003118 8 7 0.000000100 -0.000000661 0.000004333 9 7 -0.000000220 0.000001617 -0.000000070 10 6 -0.000000049 0.000000137 0.000000095 11 6 0.000000039 -0.000000349 -0.000001428 12 6 0.000000149 -0.000001118 0.000001130 13 6 0.000000041 0.000000504 0.000000034 14 6 -0.000000158 0.000000950 -0.000002375 15 6 0.000000104 -0.000000910 -0.000001402 16 6 0.000000002 -0.000000499 -0.000000221 17 6 -0.000000176 0.000001821 0.000000372 18 6 0.000000204 -0.000001101 -0.000001305 19 6 -0.000000013 -0.000000209 -0.000000195 20 6 -0.000000363 0.000002136 0.000000334 21 6 0.000000084 -0.000001279 0.000003135 22 6 0.000000270 -0.000002450 -0.000001574 23 6 -0.000000118 0.000001114 0.000000122 24 6 0.000000052 -0.000000542 -0.000001037 25 6 -0.000000027 0.000000210 0.000004190 26 6 0.000000109 -0.000001318 -0.000001352 27 6 -0.000000154 0.000000691 -0.000000363 28 6 0.000000138 -0.000000695 -0.000001121 29 6 -0.000000181 0.000001333 -0.000000308 30 6 -0.000000069 0.000000542 -0.000000485 31 6 -0.000000113 0.000001162 -0.000000306 32 1 0.000000147 -0.000001107 -0.000001743 33 1 0.000000151 -0.000001138 0.000001213 34 1 0.000000301 -0.000001954 0.000000742 35 1 -0.000000255 0.000001665 -0.000002107 36 1 -0.000000205 0.000001335 -0.000002427 37 1 -0.000000088 0.000000529 -0.000003457 38 1 -0.000000188 0.000001358 0.000001435 39 1 -0.000000334 0.000002603 0.000000458 40 1 0.000000148 -0.000001002 -0.000000360 41 1 -0.000000419 0.000003202 0.000000510 42 1 0.000000333 -0.000002276 0.000002763 43 1 0.000000439 -0.000003336 -0.000001671 44 1 -0.000000126 0.000001206 0.000005000 45 1 0.000000301 -0.000002281 -0.000001824 46 1 -0.000000184 0.000001294 -0.000000260 47 1 0.000000161 -0.000001291 -0.000001351 48 1 -0.000000311 0.000002294 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000045 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 29 57 65 95 101 102 120 125 DE= 6.00D-11 DEPred=-2.64D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00147 0.00262 0.00280 0.00392 0.00455 Eigenvalues --- 0.00596 0.00973 0.01150 0.01505 0.01640 Eigenvalues --- 0.01755 0.01856 0.01920 0.02062 0.02086 Eigenvalues --- 0.02101 0.02151 0.02173 0.02188 0.02197 Eigenvalues --- 0.02210 0.02217 0.02234 0.02244 0.02257 Eigenvalues --- 0.02275 0.02283 0.02329 0.02374 0.02473 Eigenvalues --- 0.02529 0.02803 0.02883 0.03889 0.04409 Eigenvalues --- 0.04985 0.05233 0.05582 0.05591 0.05676 Eigenvalues --- 0.05714 0.05883 0.06511 0.06873 0.07157 Eigenvalues --- 0.07978 0.08268 0.08646 0.09312 0.12245 Eigenvalues --- 0.13064 0.14294 0.15059 0.15441 0.15767 Eigenvalues --- 0.15943 0.15979 0.15994 0.16004 0.16010 Eigenvalues --- 0.16031 0.16080 0.16127 0.16396 0.16568 Eigenvalues --- 0.17573 0.19159 0.20627 0.21173 0.21857 Eigenvalues --- 0.22239 0.22613 0.22779 0.23346 0.23905 Eigenvalues --- 0.24171 0.24369 0.24465 0.24894 0.24973 Eigenvalues --- 0.25210 0.25524 0.25856 0.26481 0.27448 Eigenvalues --- 0.28059 0.29467 0.29825 0.31714 0.32347 Eigenvalues --- 0.32584 0.33512 0.33996 0.34475 0.34534 Eigenvalues --- 0.34648 0.34669 0.34891 0.34992 0.35192 Eigenvalues --- 0.35413 0.35500 0.35533 0.35596 0.35655 Eigenvalues --- 0.35723 0.35910 0.36025 0.36077 0.36563 Eigenvalues --- 0.37314 0.39513 0.41857 0.42017 0.42646 Eigenvalues --- 0.42897 0.43707 0.44386 0.45819 0.46094 Eigenvalues --- 0.46540 0.46730 0.47281 0.47514 0.47874 Eigenvalues --- 0.48058 0.49343 0.49658 0.50812 0.51293 Eigenvalues --- 0.52497 0.53758 0.54952 0.55782 0.61456 Eigenvalues --- 0.63617 0.67274 1.28282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.30840811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43743 0.56257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 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0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00000 -0.00000 -2.83763 D6 -0.75214 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0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.428247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710319 2.595254 2 9 0 -3.549839 -0.978269 1.772316 3 9 0 -6.993177 -0.952009 -1.392058 4 8 0 -0.814880 0.230122 -1.271333 5 7 0 -2.110118 2.017346 0.699258 6 7 0 1.553253 -1.056711 0.251088 7 7 0 -1.842831 2.724449 -0.423156 8 7 0 -3.649946 3.570788 0.627774 9 7 0 8.624552 1.003979 -1.667036 10 6 0 -1.512284 -0.225091 -0.138759 11 6 0 -0.879971 -1.585513 0.283926 12 6 0 -1.358439 0.815104 0.998572 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816993 -2.562778 -0.894352 15 6 0 0.486862 -1.414893 0.895935 16 6 0 -3.943200 -0.794331 0.490841 17 6 0 -3.470591 -0.256763 -1.768121 18 6 0 2.655287 -0.987984 1.077174 19 6 0 -5.286949 -0.974766 0.214088 20 6 0 -4.810328 -0.427847 -2.099020 21 6 0 -3.193800 2.528145 1.301909 22 6 0 2.412470 -1.306125 2.384752 23 6 0 -5.696811 -0.783865 -1.096159 24 6 0 3.949636 -0.574728 0.501319 25 6 0 -2.793065 3.643556 -0.419523 26 6 0 5.148114 -0.723105 1.210046 27 6 0 3.983993 -0.018789 -0.783156 28 6 0 6.352230 -0.316802 0.657994 29 6 0 5.183032 0.388981 -1.346170 30 6 0 6.372927 0.242750 -0.624804 31 6 0 7.618204 0.663574 -1.201736 32 1 0 -1.533996 -2.002958 1.054629 33 1 0 -0.303035 1.077069 1.095229 34 1 0 -1.721747 0.427226 1.949172 35 1 0 -0.154811 -2.176417 -1.669810 36 1 0 -1.811689 -2.712798 -1.320766 37 1 0 -0.436239 -3.529549 -0.556760 38 1 0 -1.005261 1.178583 -1.369872 39 1 0 -2.756045 0.015012 -2.535246 40 1 0 -5.984593 -1.252115 0.993827 41 1 0 -5.164888 -0.289020 -3.112978 42 1 0 -3.601873 2.117687 2.214140 43 1 0 3.096823 -1.312768 3.220013 44 1 0 -2.862583 4.390575 -1.196852 45 1 0 5.149721 -1.170880 2.197683 46 1 0 3.056708 0.090667 -1.332915 47 1 0 7.276204 -0.436304 1.212125 48 1 0 5.202003 0.821218 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071052 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325583 8.703583 3.095441 4.803225 7 N 5.961673 4.630777 6.401654 2.828030 1.353237 8 N 7.154705 4.691899 5.976003 4.775380 2.188460 9 N 9.349834 12.805243 15.742139 9.479362 11.038994 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661401 2.935490 6.370877 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855184 14 C 3.922268 4.134033 6.402150 2.818228 5.018895 15 C 1.745966 4.153750 7.835825 3.016232 4.308509 16 C 5.231399 1.353050 3.587831 3.733784 3.362909 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243950 9.959480 4.363636 5.646584 19 C 6.538400 2.333588 2.343382 4.863911 4.390943 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937417 3.555697 5.814137 4.190674 1.341071 22 C 1.716224 6.002641 10.141789 5.113003 5.860048 23 C 7.493170 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617113 11.111812 5.146910 6.593834 25 C 7.096613 5.170893 6.301269 4.036129 2.088695 26 C 4.708263 8.719842 12.419110 6.528643 7.775147 27 C 4.968186 8.013093 11.033582 4.830057 6.594057 28 C 6.082093 9.986502 13.516881 7.442371 8.778456 29 C 6.286816 9.373226 12.249915 6.000482 7.747605 30 C 6.761083 10.280971 13.441312 7.216836 8.767234 31 C 8.192488 11.673296 14.701660 8.444503 10.004336 32 H 2.777005 2.372485 6.073996 3.303616 4.076893 33 H 3.338427 3.901871 7.420361 2.565136 2.075202 34 H 3.336908 2.312708 6.391720 3.351554 2.059514 35 H 4.386455 4.980964 6.952666 2.527034 5.198400 36 H 4.789859 3.949292 5.472958 3.107547 5.152070 37 H 3.830230 4.650605 7.094707 3.845661 5.928533 38 H 5.213115 4.582601 6.355710 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326343 3.858573 40 H 6.945154 2.570809 2.607633 5.835573 5.078159 41 H 8.347630 5.191295 2.596876 4.752235 5.402230 42 H 5.814304 3.127757 5.824830 4.845488 2.128442 43 H 2.453391 6.810715 11.099975 6.152570 6.675036 44 H 8.044164 6.173554 6.755969 4.637673 3.129481 45 H 4.442692 8.712082 12.664285 7.040834 8.069407 46 H 4.894769 7.377774 10.104002 3.874588 5.876896 47 H 6.784172 10.854066 14.514232 8.489836 9.715270 48 H 7.107574 9.835929 12.359841 6.139601 8.008496 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973443 2.255306 0.000000 9 N 7.611104 10.680513 12.748252 0.000000 10 C 3.200170 2.981598 4.423332 10.324809 0.000000 11 C 2.490238 4.472453 5.863312 10.042294 1.558599 12 C 3.541238 2.429310 3.603095 10.334468 1.548933 13 C 4.650009 3.362066 4.201284 11.772545 1.536012 14 C 3.032877 5.406397 6.925541 10.122330 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546135 16 C 5.507932 4.198660 4.377100 12.877838 2.574836 17 C 5.473219 3.653239 4.519140 12.161092 2.547703 18 C 1.378992 6.022143 7.793607 6.865182 4.407850 19 C 6.840793 5.094332 4.849018 14.176879 3.864532 20 C 6.812756 4.642361 4.977044 13.517867 3.841982 21 C 6.040690 2.199888 1.322737 12.280519 3.533175 22 C 2.313651 6.499036 7.976474 7.768109 4.789618 23 C 7.379224 5.254937 5.111223 14.443812 4.328870 24 C 2.457148 6.729925 8.657652 5.389704 5.510400 25 C 6.436825 1.322013 1.355127 11.784975 4.084808 26 C 3.735494 7.964062 9.807263 4.831774 6.813823 27 C 2.838211 6.450336 8.552941 4.833434 5.537767 28 C 4.872701 8.807787 10.731159 3.509084 7.905302 29 C 4.220966 7.461173 9.593844 3.510731 6.830972 30 C 5.068041 8.584764 10.634978 2.595290 7.914017 31 C 6.469445 9.714143 11.780077 1.159790 9.235013 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951507 2.718516 4.199876 9.345440 2.163476 34 H 3.976328 3.304518 3.917400 10.975222 2.197464 35 H 2.803761 5.331232 7.108109 9.337673 2.827459 36 H 4.066471 5.510927 6.830772 11.083747 2.770464 37 H 3.275001 6.411618 7.883262 10.192326 3.500292 38 H 3.764312 1.996871 4.087491 9.635979 1.934687 39 H 5.242356 3.554705 4.842241 11.456432 2.710672 40 H 7.576870 5.913974 5.370751 15.019895 4.726423 41 H 7.552464 5.229933 5.584477 13.925201 4.710794 42 H 6.364409 3.227649 2.151829 12.875921 3.923153 43 H 3.355993 7.346563 8.722827 7.733456 5.805881 44 H 7.160242 2.101066 2.149709 11.985173 4.924149 45 H 4.091069 8.422480 10.118407 5.633872 7.122905 46 H 2.466965 5.636484 7.806071 5.652138 4.733011 47 H 5.836151 9.788835 11.652424 3.490275 8.894212 48 H 4.853314 7.544995 9.732721 3.492902 7.143015 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400829 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454656 6.032435 5.409218 22 C 3.915571 4.543221 6.178595 4.770863 2.436467 23 C 5.074370 5.076030 2.792961 5.197873 6.527209 24 C 4.939033 5.509496 7.016593 5.349859 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159484 6.689248 8.322416 6.587518 4.722764 27 C 5.220290 5.693111 7.001649 5.434493 4.122909 28 C 7.352161 7.800744 9.418728 7.671502 5.972014 29 C 6.581477 6.962057 8.269275 6.702039 5.507723 30 C 7.534777 7.920666 9.396832 7.722603 6.301284 31 C 8.915412 9.243616 10.698152 9.036393 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745539 3.883468 2.129417 3.619041 4.932959 40 H 5.164521 5.067023 3.424223 5.655717 6.474242 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984794 2.864843 3.749560 6.270967 5.561883 43 H 4.950746 5.414055 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339682 6.909279 8.604571 6.862925 4.847302 46 H 4.573968 5.045211 6.138862 4.715789 3.720025 47 H 8.288873 8.727467 10.410884 8.628961 6.866787 48 H 7.047601 7.361161 8.504322 7.054797 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793877 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154204 6.828286 4.223151 4.787208 22 C 6.651569 7.277219 1.367455 8.006412 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766030 1.475713 9.249704 9.138944 25 C 4.674014 4.182134 7.305875 5.286759 4.844211 26 C 9.119995 9.130664 2.510379 10.485504 10.497983 27 C 8.066283 7.523138 2.483068 9.373300 8.901624 28 C 10.307853 10.118174 3.780686 11.666210 11.498528 29 C 9.384186 8.687935 3.762728 10.673083 10.054910 30 C 10.427975 9.922274 4.269927 11.753246 11.299920 31 C 11.775244 11.141328 5.705403 13.085553 12.508586 32 H 2.753706 3.842852 4.310542 3.980997 4.812570 33 H 4.137417 4.473398 3.607830 5.461303 5.725704 34 H 2.924686 4.164681 4.682053 4.205564 5.163172 35 H 4.574982 3.832640 4.105478 5.597488 4.991548 36 H 3.392016 2.997363 5.355275 4.177794 3.849482 37 H 4.569208 4.624480 4.322826 5.536290 5.579586 38 H 3.998265 2.880394 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400899 4.638281 7.077425 4.050056 5.152033 43 H 7.568294 8.314298 2.211832 8.912769 9.570696 44 H 5.558713 4.721628 8.034113 6.054353 5.274922 45 H 9.259390 9.532732 2.740656 10.625309 10.872733 46 H 7.287524 6.551010 2.670796 8.552483 7.921239 47 H 11.248264 11.153820 4.655689 12.614231 12.531879 48 H 9.708728 8.758035 4.630040 10.943854 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829269 2.538728 9.780062 0.000000 25 C 2.089990 7.711090 5.337756 8.006615 0.000000 26 C 8.953580 3.033742 11.087591 1.400236 9.207907 27 C 7.896524 3.763317 9.716032 1.400044 7.711908 28 C 9.981735 4.413860 12.185015 2.421472 10.024066 29 C 9.042105 4.946633 10.945732 2.421408 8.664240 30 C 10.022850 5.209765 12.122487 2.794416 9.778703 31 C 11.253636 6.621350 13.393874 4.229915 10.857564 32 H 4.831872 4.222488 4.841602 5.693524 5.970051 33 H 3.241121 3.836203 6.112126 4.600692 3.883502 34 H 2.645704 4.503997 5.151886 5.938415 4.135604 35 H 6.340305 4.877275 5.742999 4.911792 6.511197 36 H 6.021307 5.792505 4.343432 6.409696 6.494503 37 H 6.910460 4.659533 5.958469 5.393181 7.551616 38 H 3.708023 5.652598 5.092815 5.579109 3.189906 39 H 4.607736 7.257088 3.370056 7.384760 4.200475 40 H 4.708907 8.511654 2.161045 9.969469 6.012570 41 H 5.595787 9.416788 2.143682 9.809144 5.324040 42 H 1.080353 6.922711 4.875023 8.198058 3.149385 43 H 7.616015 1.079835 9.810050 2.943347 8.514820 44 H 3.134033 8.550232 5.900662 8.599090 1.080329 45 H 9.170580 2.746967 11.342241 2.161771 9.649685 46 H 7.207805 4.023321 8.800281 2.145806 6.904864 47 H 10.881958 5.078144 13.181354 3.404476 10.986251 48 H 9.309560 5.884901 11.086389 3.404585 8.693424 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523542 8.389466 33 H 5.741849 4.807062 6.813707 6.044073 6.944283 34 H 7.004609 6.341925 8.210348 7.650929 8.496065 35 H 6.206988 4.750917 7.156705 5.931153 7.039586 36 H 7.668295 6.413785 8.735322 7.651653 8.729694 37 H 6.494823 5.649349 7.607935 6.895959 7.784575 38 H 6.938041 5.164358 7.776959 6.238510 7.474528 39 H 8.777685 6.964128 9.657513 8.036336 9.329512 40 H 11.147366 10.200562 12.376784 11.527559 12.552405 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254220 8.431707 10.364965 9.635289 10.539053 43 H 2.931802 4.299629 4.260700 5.300778 5.285367 44 H 9.803783 8.154094 10.512499 8.987045 10.140332 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257909 3.317149 0.000000 34 H 9.859958 2.596392 1.778836 0.000000 35 H 8.288813 3.058564 4.272304 4.725598 0.000000 36 H 10.016833 2.494692 4.740903 4.534351 1.776170 37 H 9.103424 2.476313 4.895686 4.856779 1.774556 38 H 8.640467 4.034845 2.565180 3.477635 3.474083 39 H 10.479692 4.295673 4.508389 4.620574 3.509666 40 H 13.911379 4.513898 6.141293 4.680249 6.475774 41 H 12.960236 5.787047 6.573646 6.163895 5.544896 42 H 11.818325 4.753977 3.635544 2.542193 6.738445 43 H 6.625759 5.158463 4.667447 5.278374 5.935435 44 H 11.123735 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831618 6.000102 7.059233 6.641285 46 H 4.599205 5.581953 4.261073 5.806806 3.945506 47 H 2.674588 8.949795 7.729736 9.069291 8.158035 48 H 2.675619 8.054464 6.494069 8.154267 6.175003 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131727 4.675448 2.403589 0.000000 40 H 4.990397 6.194776 6.024044 4.948079 0.000000 41 H 4.508954 6.276575 4.742866 2.495743 4.297129 42 H 6.247712 7.042046 4.524317 5.262446 4.303729 43 H 6.831709 5.626781 6.640856 8.315171 9.350492 44 H 7.181757 8.308143 3.714360 4.576921 6.810725 45 H 7.950989 6.659822 7.492078 9.290215 11.199500 46 H 5.617904 5.090094 4.205297 5.936280 9.431962 47 H 9.705038 8.495816 8.823674 10.718792 13.287661 48 H 7.919618 7.341630 6.292800 8.001159 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459957 7.592914 0.000000 44 H 5.556146 4.165025 9.356888 0.000000 45 H 11.634945 9.349083 2.297755 10.327133 0.000000 46 H 8.420654 7.811985 4.764493 7.317495 4.293871 47 H 13.172280 11.218711 4.718795 11.484639 2.456188 48 H 10.454772 9.996544 6.316757 8.892978 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622653936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201213377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000002754 -0.000001778 2 9 0.000000224 -0.000001793 -0.000000468 3 9 -0.000000219 0.000001444 0.000000092 4 8 -0.000000180 0.000001287 0.000000412 5 7 0.000000162 -0.000000755 0.000002396 6 7 0.000000088 -0.000000184 -0.000001148 7 7 -0.000000095 0.000000332 0.000003164 8 7 0.000000151 -0.000000527 0.000004194 9 7 -0.000000351 0.000001612 -0.000000018 10 6 -0.000000027 0.000000120 0.000000086 11 6 0.000000056 -0.000000306 -0.000001362 12 6 0.000000097 -0.000000958 0.000001112 13 6 -0.000000097 0.000000461 0.000000059 14 6 -0.000000139 0.000000885 -0.000002406 15 6 0.000000075 -0.000000970 -0.000001400 16 6 0.000000079 -0.000000509 -0.000000098 17 6 -0.000000232 0.000001785 0.000000319 18 6 0.000000178 -0.000001145 -0.000001292 19 6 0.000000062 -0.000000181 -0.000000138 20 6 -0.000000293 0.000002146 0.000000314 21 6 0.000000285 -0.000001361 0.000003122 22 6 0.000000363 -0.000002489 -0.000001657 23 6 -0.000000142 0.000001156 0.000000057 24 6 0.000000039 -0.000000564 -0.000001061 25 6 -0.000000091 0.000000426 0.000004243 26 6 0.000000080 -0.000001351 -0.000001405 27 6 -0.000000130 0.000000745 -0.000000377 28 6 0.000000091 -0.000000913 -0.000000863 29 6 -0.000000490 0.000001403 -0.000000334 30 6 -0.000000289 0.000000506 -0.000000423 31 6 0.000000416 0.000001316 -0.000000545 32 1 0.000000143 -0.000001086 -0.000001750 33 1 0.000000169 -0.000001146 0.000001238 34 1 0.000000278 -0.000002011 0.000000777 35 1 -0.000000235 0.000001684 -0.000002117 36 1 -0.000000208 0.000001343 -0.000002424 37 1 -0.000000102 0.000000551 -0.000003449 38 1 -0.000000179 0.000001382 0.000001441 39 1 -0.000000333 0.000002561 0.000000483 40 1 0.000000121 -0.000000981 -0.000000344 41 1 -0.000000426 0.000003177 0.000000515 42 1 0.000000323 -0.000002256 0.000002800 43 1 0.000000442 -0.000003356 -0.000001678 44 1 -0.000000135 0.000001198 0.000004980 45 1 0.000000328 -0.000002370 -0.000001865 46 1 -0.000000146 0.000001381 -0.000000211 47 1 0.000000231 -0.000001368 -0.000001394 48 1 -0.000000288 0.000002434 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000119 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 29 55 57 65 95 101 102 120 126 DE= -1.18D-11 DEPred=-2.43D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00114 0.00278 0.00328 0.00416 0.00564 Eigenvalues --- 0.00624 0.00960 0.01135 0.01236 0.01561 Eigenvalues --- 0.01745 0.01877 0.01968 0.02071 0.02087 Eigenvalues --- 0.02102 0.02153 0.02165 0.02186 0.02197 Eigenvalues --- 0.02213 0.02217 0.02229 0.02234 0.02254 Eigenvalues --- 0.02276 0.02282 0.02316 0.02385 0.02436 Eigenvalues --- 0.02540 0.02768 0.02846 0.03871 0.04355 Eigenvalues --- 0.04899 0.05158 0.05493 0.05594 0.05691 Eigenvalues --- 0.05720 0.05806 0.06378 0.06690 0.07087 Eigenvalues --- 0.07772 0.08265 0.08572 0.09327 0.12267 Eigenvalues --- 0.12812 0.13882 0.15058 0.15264 0.15800 Eigenvalues --- 0.15889 0.15958 0.15993 0.16003 0.16009 Eigenvalues --- 0.16032 0.16084 0.16119 0.16378 0.16393 Eigenvalues --- 0.17319 0.19029 0.20771 0.21137 0.21845 Eigenvalues --- 0.22270 0.22593 0.22802 0.23349 0.23940 Eigenvalues --- 0.24184 0.24269 0.24533 0.24898 0.24989 Eigenvalues --- 0.25136 0.25540 0.25799 0.26138 0.27450 Eigenvalues --- 0.27945 0.29467 0.29939 0.31529 0.32385 Eigenvalues --- 0.32785 0.33470 0.34007 0.34483 0.34552 Eigenvalues --- 0.34607 0.34687 0.34924 0.35123 0.35190 Eigenvalues --- 0.35435 0.35473 0.35518 0.35636 0.35679 Eigenvalues --- 0.35724 0.35905 0.36023 0.36178 0.36381 Eigenvalues --- 0.37781 0.39603 0.41748 0.42021 0.42546 Eigenvalues --- 0.43081 0.43735 0.44935 0.45860 0.46009 Eigenvalues --- 0.46611 0.46953 0.47347 0.47560 0.47910 Eigenvalues --- 0.48068 0.49374 0.49757 0.50985 0.52042 Eigenvalues --- 0.52704 0.53729 0.54995 0.55669 0.61293 Eigenvalues --- 0.63833 0.69364 1.28063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.57903459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14173719D-03 Quartic linear search produced a step of -0.30426. Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 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1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 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0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 -0.00000 -0.00000 -0.00000 -0.00001 3.13052 D88 0.00396 0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92871 0.00000 0.00001 0.00001 0.00001 -2.92870 D90 0.21460 0.00000 0.00001 0.00001 0.00002 0.21461 D91 0.22798 0.00000 0.00001 0.00001 0.00002 0.22799 D92 -2.91190 0.00000 0.00001 0.00001 0.00002 -2.91188 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00001 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00001 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.505878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710313 2.595255 2 9 0 -3.549842 -0.978250 1.772320 3 9 0 -6.993176 -0.952006 -1.392057 4 8 0 -0.814878 0.230123 -1.271331 5 7 0 -2.110121 2.017349 0.699257 6 7 0 1.553255 -1.056714 0.251087 7 7 0 -1.842839 2.724448 -0.423161 8 7 0 -3.649960 3.570778 0.627766 9 7 0 8.624554 1.003991 -1.667027 10 6 0 -1.512284 -0.225089 -0.138757 11 6 0 -0.879970 -1.585510 0.283929 12 6 0 -1.358437 0.815108 0.998572 13 6 0 -2.998290 -0.432515 -0.467528 14 6 0 -0.816995 -2.562776 -0.894349 15 6 0 0.486864 -1.414890 0.895936 16 6 0 -3.943201 -0.794320 0.490844 17 6 0 -3.470588 -0.256771 -1.768121 18 6 0 2.655290 -0.987989 1.077171 19 6 0 -5.286950 -0.974754 0.214092 20 6 0 -4.810325 -0.427856 -2.099021 21 6 0 -3.193807 2.528141 1.301906 22 6 0 2.412474 -1.306128 2.384750 23 6 0 -5.696810 -0.783863 -1.096158 24 6 0 3.949639 -0.574734 0.501316 25 6 0 -2.793080 3.643548 -0.419531 26 6 0 5.148119 -0.723129 1.210037 27 6 0 3.983994 -0.018777 -0.783150 28 6 0 6.352235 -0.316823 0.657988 29 6 0 5.183033 0.388998 -1.346162 30 6 0 6.372930 0.242750 -0.624801 31 6 0 7.618208 0.663580 -1.201731 32 1 0 -1.533994 -2.002957 1.054633 33 1 0 -0.303033 1.077076 1.095223 34 1 0 -1.721740 0.427234 1.949175 35 1 0 -0.154820 -2.176412 -1.669812 36 1 0 -1.811692 -2.712801 -1.320757 37 1 0 -0.436234 -3.529545 -0.556759 38 1 0 -1.005265 1.178583 -1.369874 39 1 0 -2.756041 0.014995 -2.535248 40 1 0 -5.984596 -1.252094 0.993832 41 1 0 -5.164883 -0.289037 -3.112981 42 1 0 -3.601878 2.117685 2.214138 43 1 0 3.096828 -1.312770 3.220010 44 1 0 -2.862604 4.390564 -1.196863 45 1 0 5.149727 -1.170920 2.197667 46 1 0 3.056708 0.090692 -1.332904 47 1 0 7.276210 -0.436338 1.212113 48 1 0 5.202002 0.821251 -2.340164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603182 4.266615 6.291531 0.000000 5 N 5.071053 3.492545 6.085630 2.958893 0.000000 6 N 2.560267 5.325590 8.703584 3.095442 4.803232 7 N 5.961675 4.630763 6.401645 2.828030 1.353237 8 N 7.154705 4.691874 5.975982 4.775378 2.188460 9 N 9.349833 12.805245 15.742142 9.479364 11.038996 10 C 3.851527 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116455 6.370365 2.391567 3.829669 12 C 3.661402 2.935485 6.370878 2.406268 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855182 14 C 3.922269 4.134042 6.402148 2.818227 5.018894 15 C 1.745966 4.153757 7.835826 3.016231 4.308512 16 C 5.231401 1.353049 3.587831 3.733784 3.362900 17 C 6.247528 3.614075 3.610181 2.745297 3.620836 18 C 2.535068 6.243956 9.959482 4.363637 5.646593 19 C 6.538403 2.333588 2.343382 4.863911 4.390935 20 C 7.394971 4.108410 2.353587 4.132989 4.593527 21 C 5.937417 3.555675 5.814126 4.190673 1.341071 22 C 1.716224 6.002648 10.141791 5.113003 5.860055 23 C 7.493171 3.588235 1.340296 4.989199 4.892304 24 C 3.982659 7.617119 11.111814 5.146912 6.593843 25 C 7.096614 5.170872 6.301249 4.036127 2.088695 26 C 4.708262 8.719849 12.419111 6.528645 7.775162 27 C 4.968185 8.013096 11.033583 4.830057 6.594056 28 C 6.082092 9.986508 13.516883 7.442374 8.778469 29 C 6.286814 9.373228 12.249917 6.000482 7.747603 30 C 6.761082 10.280974 13.441314 7.216838 8.767239 31 C 8.192487 11.673299 14.701663 8.444505 10.004340 32 H 2.777004 2.372497 6.073999 3.303616 4.076895 33 H 3.338432 3.901870 7.420360 2.565131 2.075202 34 H 3.336906 2.312708 6.391727 3.351553 2.059514 35 H 4.386460 4.980968 6.952657 2.527028 5.198396 36 H 4.789857 3.949298 5.472957 3.107552 5.152070 37 H 3.830230 4.650621 7.094711 3.845658 5.928533 38 H 5.213116 4.582596 6.355704 0.972386 2.491092 39 H 6.453390 4.491303 4.493918 2.326344 3.858582 40 H 6.945159 2.570810 2.607633 5.835572 5.078148 41 H 8.347626 5.191295 2.596876 4.752235 5.402236 42 H 5.814304 3.127734 5.824822 4.845488 2.128443 43 H 2.453392 6.810722 11.099978 6.152570 6.675043 44 H 8.044166 6.173532 6.755944 4.637671 3.129481 45 H 4.442692 8.712091 12.664285 7.040837 8.069428 46 H 4.894768 7.377774 10.104004 3.874585 5.876887 47 H 6.784171 10.854073 14.514235 8.489840 9.715287 48 H 7.107572 9.835930 12.359844 6.139600 8.008488 6 7 8 9 10 6 N 0.000000 7 N 5.126914 0.000000 8 N 6.973451 2.255307 0.000000 9 N 7.611106 10.680519 12.748261 0.000000 10 C 3.200173 2.981597 4.423327 10.324811 0.000000 11 C 2.490239 4.472453 5.863308 10.042297 1.558599 12 C 3.541243 2.429310 3.603094 10.334467 1.548933 13 C 4.650011 3.362061 4.201273 11.772547 1.536012 14 C 3.032875 5.406395 6.925533 10.122337 2.553258 15 C 1.296654 4.929671 6.483989 8.868020 2.546136 16 C 5.507937 4.198649 4.377079 12.877841 2.574836 17 C 5.473218 3.653239 4.519136 12.161094 2.547703 18 C 1.378992 6.022155 7.793619 6.865182 4.407853 19 C 6.840797 5.094319 4.848992 14.176882 3.864532 20 C 6.812754 4.642359 4.977036 13.517869 3.841982 21 C 6.040696 2.199888 1.322736 12.280524 3.533172 22 C 2.313651 6.499046 7.976485 7.768107 4.789620 23 C 7.379225 5.254928 5.111204 14.443815 4.328869 24 C 2.457148 6.729938 8.657665 5.389705 5.510403 25 C 6.436834 1.322013 1.355127 11.784985 4.084804 26 C 3.735493 7.964082 9.807286 4.831775 6.813828 27 C 2.838213 6.450338 8.552944 4.833434 5.537768 28 C 4.872700 8.807805 10.731181 3.509085 7.905306 29 C 4.220968 7.461175 9.593846 3.510732 6.830973 30 C 5.068042 8.584773 10.634990 2.595291 7.914020 31 C 6.469447 9.714152 11.780087 1.159790 9.235016 32 H 3.327487 4.962622 5.977127 10.938248 2.141370 33 H 2.951514 2.718515 4.199879 9.345437 2.163475 34 H 3.976330 3.304518 3.917400 10.975216 2.197465 35 H 2.803765 5.331226 7.108098 9.337686 2.827455 36 H 4.066472 5.510928 6.830763 11.083758 2.770466 37 H 3.274993 6.411616 7.883256 10.192327 3.500292 38 H 3.764319 1.996871 4.087490 9.635985 1.934687 39 H 5.242352 3.554713 4.842246 11.456433 2.710672 40 H 7.576875 5.913959 5.370719 15.019898 4.726423 41 H 7.552461 5.229934 5.584475 13.925203 4.710794 42 H 6.364415 3.227650 2.151829 12.875923 3.923150 43 H 3.355992 7.346573 8.722839 7.733452 5.805883 44 H 7.160252 2.101066 2.149709 11.985188 4.924144 45 H 4.091066 8.422506 10.118437 5.633873 7.122910 46 H 2.466970 5.636476 7.806063 5.652138 4.733011 47 H 5.836150 9.788858 11.652452 3.490276 8.894217 48 H 4.853318 7.544988 9.732715 3.492902 7.143015 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526137 2.528860 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170517 3.086916 1.393641 3.849592 4.491623 17 C 3.561988 3.642073 1.394810 3.622525 4.909161 18 C 3.672101 4.400834 5.887072 4.292273 2.217468 19 C 4.449649 4.387736 2.448794 4.871443 5.830571 20 C 4.739863 4.801621 2.438290 4.685702 6.164756 21 C 4.828276 2.528849 3.454649 6.032429 5.409219 22 C 3.915571 4.543226 6.178597 4.770862 2.436467 23 C 5.074370 5.076030 2.792961 5.197870 6.527209 24 C 4.939033 5.509501 7.016596 5.349859 3.585025 25 C 5.612299 3.474088 4.081508 6.530607 6.170599 26 C 6.159483 6.689257 8.322419 6.587513 4.722763 27 C 5.220293 5.693108 7.001650 5.434500 4.122910 28 C 7.352161 7.800752 9.418731 7.671500 5.972014 29 C 6.581480 6.962053 8.269277 6.702047 5.507724 30 C 7.534778 7.920667 9.396834 7.722607 6.301285 31 C 8.915414 9.243616 10.698155 9.036399 7.718569 32 H 1.093615 2.824085 2.632000 2.150818 2.110657 33 H 2.842608 1.091717 3.462003 4.179842 2.621746 34 H 2.744588 1.089074 2.865170 4.224257 3.062787 35 H 2.166128 4.185470 3.545700 1.090457 2.752224 36 H 2.171153 4.246277 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020410 1.092515 2.726573 38 H 3.223504 2.422061 2.716986 3.776154 3.753192 39 H 3.745532 3.883473 2.129417 3.619026 4.932953 40 H 5.164526 5.067020 3.424223 5.655724 6.474247 41 H 5.619637 5.710782 3.422445 5.384825 7.020057 42 H 4.984792 2.864844 3.749556 6.270963 5.561884 43 H 4.950746 5.414060 7.177970 5.814506 3.496235 44 H 6.468156 4.457166 4.879798 7.254306 7.021541 45 H 6.339678 6.909293 8.604574 6.862914 4.847299 46 H 4.573974 5.045202 6.138862 4.715803 3.720028 47 H 8.288872 8.727477 10.410887 8.628957 6.866787 48 H 7.047606 7.361152 8.504322 7.054810 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501165 4.154204 6.828295 4.223133 4.787206 22 C 6.651574 7.277218 1.367455 8.006416 8.546601 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895901 7.766030 1.475713 9.249708 9.138944 25 C 4.673995 4.182129 7.305887 5.286736 4.844202 26 C 9.120000 9.130664 2.510378 10.485508 10.497983 27 C 8.066285 7.523138 2.483067 9.373302 8.901624 28 C 10.307858 10.118174 3.780685 11.666214 11.498528 29 C 9.384188 8.687935 3.762728 10.673086 10.054912 30 C 10.427978 9.922275 4.269927 11.753249 11.299921 31 C 11.775247 11.141330 5.705403 13.085556 12.508588 32 H 2.753714 3.842851 4.310541 3.981004 4.812569 33 H 4.137416 4.473398 3.607838 5.461302 5.725704 34 H 2.924690 4.164688 4.682055 4.205568 5.163179 35 H 4.574980 3.832623 4.105482 5.597485 4.991532 36 H 3.392019 2.997357 5.355275 4.177796 3.849476 37 H 4.569218 4.624473 4.322818 5.536300 5.579581 38 H 3.998260 2.880392 4.907314 5.047636 4.194136 39 H 3.349862 1.083013 6.583164 3.865744 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899495 3.399194 1.083096 42 H 3.400884 4.638283 7.077432 4.050041 5.152035 43 H 7.568299 8.314297 2.211831 8.912774 9.570697 44 H 5.558692 4.721621 8.034128 6.054327 5.274909 45 H 9.259395 9.532731 2.740655 10.625313 10.872732 46 H 7.287525 6.551010 2.670796 8.552485 7.921239 47 H 11.248269 11.153820 4.655688 12.614235 12.531880 48 H 9.708729 8.758036 4.630040 10.943856 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794278 8.840248 0.000000 24 C 7.829279 2.538727 9.780064 0.000000 25 C 2.089990 7.711101 5.337737 8.006631 0.000000 26 C 8.953598 3.033742 11.087592 1.400236 9.207931 27 C 7.896524 3.763315 9.716034 1.400044 7.711912 28 C 9.981752 4.413858 12.185017 2.421472 10.024089 29 C 9.042104 4.946630 10.945734 2.421408 8.664244 30 C 10.022857 5.209763 12.122489 2.794416 9.778717 31 C 11.253642 6.621348 13.393877 4.229915 10.857576 32 H 4.831870 4.222487 4.841604 5.693524 5.970048 33 H 3.241123 3.836212 6.112125 4.600699 3.883502 34 H 2.645704 4.503998 5.151892 5.938416 4.135603 35 H 6.340297 4.877281 5.742990 4.911797 6.511187 36 H 6.021301 5.792503 4.343430 6.409697 6.494498 37 H 6.910456 4.659528 5.958472 5.393173 7.551611 38 H 3.708022 5.652605 5.092809 5.579118 3.189904 39 H 4.607742 7.257086 3.370056 7.384758 4.200480 40 H 4.708883 8.511660 2.161045 9.969474 6.012543 41 H 5.595789 9.416786 2.143682 9.809143 5.324035 42 H 1.080353 6.922718 4.875016 8.198066 3.149384 43 H 7.616024 1.079835 9.810052 2.943345 8.514832 44 H 3.134032 8.550245 5.900640 8.599107 1.080329 45 H 9.170605 2.746968 11.342242 2.161771 9.649715 46 H 7.207796 4.023319 8.800283 2.145806 6.904858 47 H 10.881979 5.078143 13.181356 3.404477 10.986280 48 H 9.309552 5.884898 11.086391 3.404585 8.693419 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720340 3.721334 2.454064 2.454859 1.435501 32 H 6.805346 6.145129 8.074217 7.523544 8.389466 33 H 5.741862 4.807056 6.813716 6.044066 6.944283 34 H 7.004614 6.341919 8.210350 7.650921 8.496062 35 H 6.206990 4.750930 7.156709 5.931168 7.039596 36 H 7.668291 6.413795 8.735322 7.651666 8.729701 37 H 6.494808 5.649351 7.607923 6.895962 7.784571 38 H 6.938054 5.164362 7.776971 6.238513 7.474536 39 H 8.777683 6.964127 9.657512 8.036336 9.329511 40 H 11.147371 10.200565 12.376789 11.527562 12.552409 41 H 11.190841 9.444740 12.118786 10.519541 11.815031 42 H 9.254236 8.431706 10.364979 9.635287 10.539058 43 H 2.931802 4.299625 4.260698 5.300773 5.285363 44 H 9.803810 8.154100 10.512526 8.987051 10.140350 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084007 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257908 3.317155 0.000000 34 H 9.859954 2.596397 1.778836 0.000000 35 H 8.288824 3.058563 4.272303 4.725598 0.000000 36 H 10.016842 2.494689 4.740905 4.534353 1.776170 37 H 9.103423 2.476315 4.895687 4.856782 1.774556 38 H 8.640474 4.034847 2.565178 3.477636 3.474077 39 H 10.479693 4.295669 4.508390 4.620581 3.509643 40 H 13.911382 4.513906 6.141292 4.680252 6.475774 41 H 12.960238 5.787044 6.573647 6.163903 5.544876 42 H 11.818329 4.753976 3.635548 2.542194 6.738438 43 H 6.625755 5.158462 4.667456 5.278374 5.935440 44 H 11.123751 6.907354 4.773286 5.187206 7.119055 45 H 4.584179 6.831613 6.000122 7.059242 6.641281 46 H 4.599205 5.581957 4.261059 5.806795 3.945526 47 H 2.674589 8.949793 7.729749 9.069296 8.158036 48 H 2.675619 8.054468 6.494055 8.154256 6.175022 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811592 0.000000 39 H 3.131717 4.675434 2.403590 0.000000 40 H 4.990401 6.194791 6.024037 4.948079 0.000000 41 H 4.508945 6.276566 4.742863 2.495743 4.297129 42 H 6.247706 7.042044 4.524318 5.262453 4.303708 43 H 6.831707 5.626776 6.640863 8.315169 9.350498 44 H 7.181751 8.308136 3.714358 4.576924 6.810695 45 H 7.950978 6.659799 7.492092 9.290212 11.199506 46 H 5.617921 5.090104 4.205295 5.936279 9.431964 47 H 9.705034 8.495801 8.823688 10.718791 13.287666 48 H 7.919636 7.341639 6.292799 8.001160 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459956 7.592922 0.000000 44 H 5.556137 4.165024 9.356902 0.000000 45 H 11.634942 9.349105 2.297760 10.327167 0.000000 46 H 8.420655 7.811976 4.764488 7.317490 4.293871 47 H 13.172279 11.218729 4.718794 11.484672 2.456188 48 H 10.454774 9.996535 6.316751 8.892975 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833317 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624668830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203227896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3182 643. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000446 -0.000002911 -0.000001608 2 9 0.000000288 -0.000001802 -0.000000391 3 9 -0.000000024 0.000001451 0.000000110 4 8 -0.000000405 0.000001208 0.000000414 5 7 0.000000097 -0.000001006 0.000002470 6 7 -0.000000144 -0.000000227 -0.000001233 7 7 -0.000000254 0.000000310 0.000003275 8 7 -0.000000127 -0.000000683 0.000004191 9 7 -0.000000039 0.000001625 -0.000000181 10 6 0.000000251 0.000000149 -0.000000117 11 6 -0.000000020 -0.000000274 -0.000001349 12 6 0.000000175 -0.000000964 0.000001203 13 6 0.000000001 0.000000438 0.000000313 14 6 -0.000000055 0.000000788 -0.000002358 15 6 0.000000277 -0.000000894 -0.000001662 16 6 0.000000006 -0.000000487 -0.000000262 17 6 -0.000000380 0.000001764 0.000000137 18 6 0.000000097 -0.000001235 -0.000001291 19 6 0.000000097 -0.000000255 -0.000000147 20 6 -0.000000116 0.000002223 0.000000340 21 6 0.000000442 -0.000001173 0.000003226 22 6 0.000000196 -0.000002348 -0.000001478 23 6 -0.000000435 0.000001109 0.000000099 24 6 0.000000111 -0.000000519 -0.000001005 25 6 0.000000131 0.000000734 0.000004122 26 6 0.000000244 -0.000001397 -0.000001345 27 6 -0.000000049 0.000000896 -0.000000540 28 6 0.000000176 -0.000000614 -0.000001298 29 6 0.000000056 0.000001269 -0.000000208 30 6 0.000000043 0.000000603 -0.000000662 31 6 -0.000000710 0.000001028 0.000000016 32 1 0.000000027 -0.000000921 -0.000001766 33 1 0.000000133 -0.000001159 0.000001288 34 1 0.000000261 -0.000002058 0.000000744 35 1 -0.000000224 0.000001691 -0.000002097 36 1 -0.000000202 0.000001354 -0.000002453 37 1 -0.000000126 0.000000549 -0.000003434 38 1 -0.000000119 0.000001338 0.000001477 39 1 -0.000000343 0.000002626 0.000000521 40 1 0.000000130 -0.000001014 -0.000000379 41 1 -0.000000447 0.000003203 0.000000519 42 1 0.000000386 -0.000002338 0.000002678 43 1 0.000000417 -0.000003326 -0.000001656 44 1 -0.000000135 0.000001260 0.000004936 45 1 0.000000292 -0.000002253 -0.000001830 46 1 -0.000000223 0.000001277 -0.000000230 47 1 0.000000119 -0.000001298 -0.000001376 48 1 -0.000000324 0.000002264 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000080 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 29 55 57 101 102 120 127 DE= -6.82D-11 DEPred=-2.51D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00076 0.00280 0.00294 0.00375 0.00416 Eigenvalues --- 0.00599 0.00972 0.01121 0.01445 0.01584 Eigenvalues --- 0.01748 0.01882 0.01997 0.02074 0.02088 Eigenvalues --- 0.02105 0.02154 0.02168 0.02184 0.02196 Eigenvalues --- 0.02218 0.02219 0.02227 0.02235 0.02258 Eigenvalues --- 0.02276 0.02283 0.02325 0.02384 0.02450 Eigenvalues --- 0.02545 0.02822 0.02877 0.03918 0.04438 Eigenvalues --- 0.04944 0.05226 0.05581 0.05593 0.05669 Eigenvalues --- 0.05705 0.05823 0.06487 0.06782 0.07138 Eigenvalues --- 0.07740 0.08250 0.08733 0.09327 0.12253 Eigenvalues --- 0.13034 0.14293 0.15056 0.15296 0.15847 Eigenvalues --- 0.15882 0.15977 0.15994 0.16003 0.16009 Eigenvalues --- 0.16032 0.16083 0.16135 0.16392 0.16447 Eigenvalues --- 0.17499 0.19158 0.20915 0.21474 0.21859 Eigenvalues --- 0.22343 0.22586 0.22857 0.23321 0.23966 Eigenvalues --- 0.24195 0.24241 0.24572 0.24898 0.24974 Eigenvalues --- 0.25149 0.25534 0.25879 0.26050 0.27528 Eigenvalues --- 0.28098 0.29741 0.30163 0.31416 0.32454 Eigenvalues --- 0.32914 0.33604 0.34100 0.34489 0.34570 Eigenvalues --- 0.34633 0.34718 0.34908 0.35198 0.35324 Eigenvalues --- 0.35424 0.35484 0.35525 0.35650 0.35697 Eigenvalues --- 0.35728 0.35905 0.36031 0.36379 0.36843 Eigenvalues --- 0.37507 0.39485 0.41925 0.42064 0.42685 Eigenvalues --- 0.43137 0.43757 0.45039 0.45845 0.45972 Eigenvalues --- 0.46661 0.47038 0.47460 0.47523 0.47901 Eigenvalues --- 0.48068 0.49466 0.50061 0.51111 0.51841 Eigenvalues --- 0.52508 0.53721 0.54983 0.55780 0.61556 Eigenvalues --- 0.63778 0.69051 1.28058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.38536518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80182 0.19818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 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-0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92870 -0.00000 -0.00000 0.00000 0.00000 -2.92870 D90 0.21461 -0.00000 -0.00000 0.00000 -0.00000 0.21461 D91 0.22799 -0.00000 -0.00000 -0.00000 -0.00000 0.22799 D92 -2.91188 -0.00000 -0.00000 -0.00000 -0.00001 -2.91189 D93 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00001 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00001 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00001 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.542175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710352 2.595249 2 9 0 -3.549835 -0.978255 1.772323 3 9 0 -6.993182 -0.952015 -1.392041 4 8 0 -0.814884 0.230108 -1.271344 5 7 0 -2.110106 2.017350 0.699241 6 7 0 1.553248 -1.056707 0.251091 7 7 0 -1.842820 2.724443 -0.423180 8 7 0 -3.649922 3.570804 0.627754 9 7 0 8.624541 1.004012 -1.667022 10 6 0 -1.512284 -0.225095 -0.138764 11 6 0 -0.879974 -1.585516 0.283927 12 6 0 -1.358432 0.815106 0.998561 13 6 0 -2.998293 -0.432519 -0.467527 14 6 0 -0.816999 -2.562787 -0.894346 15 6 0 0.486859 -1.414899 0.895936 16 6 0 -3.943199 -0.794325 0.490848 17 6 0 -3.470596 -0.256775 -1.768119 18 6 0 2.655284 -0.987992 1.077175 19 6 0 -5.286949 -0.974761 0.214101 20 6 0 -4.810334 -0.427859 -2.099012 21 6 0 -3.193780 2.528162 1.301895 22 6 0 2.412472 -1.306156 2.384748 23 6 0 -5.696815 -0.783869 -1.096147 24 6 0 3.949632 -0.574727 0.501322 25 6 0 -2.793046 3.643559 -0.419547 26 6 0 5.148114 -0.723130 1.210038 27 6 0 3.983983 -0.018753 -0.783137 28 6 0 6.352228 -0.316820 0.657988 29 6 0 5.183020 0.389027 -1.346149 30 6 0 6.372919 0.242768 -0.624794 31 6 0 7.618195 0.663600 -1.201724 32 1 0 -1.534001 -2.002956 1.054632 33 1 0 -0.303026 1.077067 1.095214 34 1 0 -1.721739 0.427236 1.949164 35 1 0 -0.154816 -2.176430 -1.669806 36 1 0 -1.811695 -2.712806 -1.320760 37 1 0 -0.436247 -3.529557 -0.556750 38 1 0 -1.005261 1.178570 -1.369887 39 1 0 -2.756052 0.014994 -2.535247 40 1 0 -5.984592 -1.252104 0.993843 41 1 0 -5.164897 -0.289039 -3.112971 42 1 0 -3.601851 2.117714 2.214130 43 1 0 3.096827 -1.312812 3.220007 44 1 0 -2.862563 4.390573 -1.196882 45 1 0 5.149725 -1.170933 2.197662 46 1 0 3.056694 0.090723 -1.332886 47 1 0 7.276205 -0.436342 1.212109 48 1 0 5.201986 0.821291 -2.340145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603200 4.266615 6.291530 0.000000 5 N 5.071079 3.492560 6.085640 2.958892 0.000000 6 N 2.560267 5.325576 8.703580 3.095440 4.803210 7 N 5.961699 4.630778 6.401661 2.828029 1.353237 8 N 7.154732 4.691907 5.976023 4.775381 2.188461 9 N 9.349834 12.805230 15.742138 9.479358 11.038963 10 C 3.851541 2.893288 5.669159 1.405814 2.467429 11 C 2.835541 3.116448 6.370361 2.391567 3.829668 12 C 3.661426 2.935490 6.370879 2.406270 1.449137 13 C 5.012199 2.370433 4.133248 2.419188 2.855186 14 C 3.922257 4.134037 6.402149 2.818225 5.018895 15 C 1.745966 4.153747 7.835823 3.016237 4.308510 16 C 5.231402 1.353049 3.587831 3.733784 3.362912 17 C 6.247536 3.614075 3.610180 2.745295 3.620834 18 C 2.535068 6.243944 9.959479 4.363642 5.646580 19 C 6.538400 2.333588 2.343382 4.863910 4.390948 20 C 7.394976 4.108410 2.353587 4.132987 4.593528 21 C 5.937443 3.555705 5.814153 4.190675 1.341070 22 C 1.716224 6.002640 10.141788 5.113017 5.860063 23 C 7.493171 3.588235 1.340296 4.989198 4.892314 24 C 3.982660 7.617105 11.111811 5.146913 6.593820 25 C 7.096640 5.170898 6.301284 4.036129 2.088696 26 C 4.708263 8.719838 12.419108 6.528649 7.775146 27 C 4.968186 8.013079 11.033580 4.830052 6.594019 28 C 6.082094 9.986496 13.516880 7.442375 8.778448 29 C 6.286815 9.373211 12.249914 6.000475 7.747564 30 C 6.761083 10.280959 13.441310 7.216835 8.767208 31 C 8.192488 11.673283 14.701659 8.444500 10.004307 32 H 2.777003 2.372484 6.073989 3.303615 4.076894 33 H 3.338456 3.901870 7.420363 2.565138 2.075202 34 H 3.336932 2.312706 6.391720 3.351554 2.059515 35 H 4.386445 4.980967 6.952668 2.527031 5.198398 36 H 4.789849 3.949299 5.472958 3.107542 5.152071 37 H 3.830209 4.650608 7.094704 3.845659 5.928533 38 H 5.213134 4.582601 6.355713 0.972386 2.491089 39 H 6.453402 4.491302 4.493917 2.326340 3.858574 40 H 6.945153 2.570810 2.607633 5.835572 5.078165 41 H 8.347632 5.191295 2.596875 4.752233 5.402235 42 H 5.814329 3.127766 5.824845 4.845490 2.128442 43 H 2.453391 6.810715 11.099975 6.152587 6.675058 44 H 8.044190 6.173559 6.755986 4.637672 3.129482 45 H 4.442693 8.712082 12.664283 7.040843 8.069421 46 H 4.894768 7.377755 10.104000 3.874575 5.876841 47 H 6.784173 10.854062 14.514232 8.489842 9.715271 48 H 7.107573 9.835911 12.359840 6.139590 8.008440 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973429 2.255306 0.000000 9 N 7.611104 10.680481 12.748210 0.000000 10 C 3.200164 2.981597 4.423335 10.324800 0.000000 11 C 2.490239 4.472451 5.863315 10.042294 1.558599 12 C 3.541225 2.429310 3.603095 10.334445 1.548933 13 C 4.650005 3.362067 4.201293 11.772539 1.536012 14 C 3.032883 5.406395 6.925545 10.122340 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546137 16 C 5.507927 4.198663 4.377112 12.877830 2.574837 17 C 5.473218 3.653242 4.519151 12.161092 2.547703 18 C 1.378992 6.022141 7.793602 6.865182 4.407850 19 C 6.840788 5.094337 4.849034 14.176873 3.864533 20 C 6.812754 4.642366 4.977059 13.517868 3.841982 21 C 6.040675 2.199887 1.322737 12.280481 3.533179 22 C 2.313651 6.499054 7.976489 7.768109 4.789626 23 C 7.379222 5.254942 5.111241 14.443811 4.328870 24 C 2.457148 6.729913 8.657634 5.389704 5.510397 25 C 6.436811 1.322013 1.355127 11.784935 4.084810 26 C 3.735493 7.964064 9.807260 4.831774 6.813824 27 C 2.838212 6.450297 8.552896 4.833434 5.537756 28 C 4.872700 8.807781 10.731148 3.509084 7.905300 29 C 4.220967 7.461130 9.593793 3.510731 6.830960 30 C 5.068041 8.584738 10.634944 2.595290 7.914010 31 C 6.469444 9.714114 11.780037 1.159791 9.235005 32 H 3.327488 4.962621 5.977136 10.938247 2.141368 33 H 2.951489 2.718517 4.199875 9.345413 2.163476 34 H 3.976314 3.304518 3.917402 10.975198 2.197464 35 H 2.803768 5.331228 7.108112 9.337683 2.827458 36 H 4.066476 5.510925 6.830779 11.083756 2.770464 37 H 3.275010 6.411615 7.883266 10.192342 3.500291 38 H 3.764306 1.996868 4.087492 9.635966 1.934686 39 H 5.242356 3.554707 4.842249 11.456434 2.710671 40 H 7.576865 5.913980 5.370768 15.019887 4.726424 41 H 7.552464 5.229938 5.584494 13.925206 4.710794 42 H 6.364394 3.227648 2.151829 12.875882 3.923156 43 H 3.355993 7.346588 8.722849 7.733456 5.805891 44 H 7.160228 2.101066 2.149710 11.985131 4.924150 45 H 4.091067 8.422496 10.118422 5.633872 7.122910 46 H 2.466967 5.636425 7.806009 5.652138 4.732994 47 H 5.836150 9.788838 11.652422 3.490275 8.894213 48 H 4.853316 7.544934 9.732652 3.492902 7.142998 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849591 4.491618 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400825 5.887070 4.292275 2.217468 19 C 4.449644 4.387739 2.448794 4.871441 5.830565 20 C 4.739863 4.801620 2.438290 4.685709 6.164757 21 C 4.828282 2.528849 3.454664 6.032439 5.409218 22 C 3.915570 4.543235 6.178600 4.770856 2.436467 23 C 5.074367 5.076031 2.792961 5.197873 6.527207 24 C 4.939033 5.509484 7.016591 5.349864 3.585024 25 C 5.612304 3.474089 4.081525 6.530615 6.170598 26 C 6.159483 6.689247 8.322417 6.587514 4.722763 27 C 5.220292 5.693080 7.001642 5.434510 4.122909 28 C 7.352160 7.800738 9.418727 7.671501 5.972014 29 C 6.581479 6.962025 8.269268 6.702056 5.507723 30 C 7.534777 7.920646 9.396827 7.722611 6.301284 31 C 8.915412 9.243594 10.698147 9.036402 7.718567 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621741 34 H 2.744586 1.089074 2.865164 4.224256 3.062786 35 H 2.166127 4.185470 3.545711 1.090457 2.752219 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726573 38 H 3.223503 2.422061 2.716991 3.776153 3.753193 39 H 3.745537 3.883468 2.129417 3.619038 4.932959 40 H 5.164520 5.067024 3.424223 5.655719 6.474239 41 H 5.619638 5.710780 3.422446 5.384835 7.020061 42 H 4.984798 2.864843 3.749567 6.270973 5.561883 43 H 4.950746 5.414073 7.177974 5.814497 3.496235 44 H 6.468160 4.457167 4.879815 7.254314 7.021540 45 H 6.339679 6.909290 8.604573 6.862912 4.847301 46 H 4.573972 5.045167 6.138852 4.715817 3.720026 47 H 8.288871 8.727467 10.410884 8.628956 6.866787 48 H 7.047604 7.361119 8.504312 7.054821 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793879 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501192 4.154213 6.828279 4.223165 4.787220 22 C 6.651570 7.277224 1.367455 8.006411 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766031 1.475713 9.249700 9.138945 25 C 4.674023 4.182143 7.305871 5.286771 4.844223 26 C 9.119993 9.130666 2.510379 10.485502 10.497985 27 C 8.066274 7.523137 2.483068 9.373293 8.901624 28 C 10.307850 10.118175 3.780686 11.666206 11.498529 29 C 9.384176 8.687933 3.762728 10.673076 10.054911 30 C 10.427968 9.922274 4.269927 11.753240 11.299921 31 C 11.775236 11.141328 5.705403 13.085547 12.508587 32 H 2.753702 3.842847 4.310542 3.980992 4.812563 33 H 4.137417 4.473400 3.607824 5.461304 5.725706 34 H 2.924684 4.164680 4.682047 4.205563 5.163171 35 H 4.574986 3.832642 4.105478 5.597491 4.991550 36 H 3.392021 2.997361 5.355275 4.177798 3.849480 37 H 4.569209 4.624478 4.322826 5.536290 5.579583 38 H 3.998266 2.880396 4.907310 5.047644 4.194142 39 H 3.349861 1.083013 6.583171 3.865743 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400909 4.638289 7.077416 4.050070 5.152045 43 H 7.568296 8.314305 2.211832 8.912769 9.570701 44 H 5.558720 4.721637 8.034111 6.054365 5.274935 45 H 9.259391 9.532735 2.740656 10.625308 10.872734 46 H 7.287512 6.551008 2.670796 8.552474 7.921238 47 H 11.248263 11.153822 4.655689 12.614229 12.531881 48 H 9.708716 8.758032 4.630040 10.943845 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877836 0.000000 23 C 4.794303 8.840246 0.000000 24 C 7.829251 2.538728 9.780061 0.000000 25 C 2.089991 7.711107 5.337770 8.006600 0.000000 26 C 8.953576 3.033743 11.087590 1.400236 9.207907 27 C 7.896481 3.763316 9.716030 1.400044 7.711865 28 C 9.981724 4.413861 12.185014 2.421472 10.024057 29 C 9.042058 4.946632 10.945730 2.421408 8.664191 30 C 10.022819 5.209765 12.122485 2.794416 9.778672 31 C 11.253600 6.621350 13.393872 4.229915 10.857527 32 H 4.831878 4.222486 4.841595 5.693525 5.970053 33 H 3.241119 3.836219 6.112128 4.600677 3.883502 34 H 2.645705 4.504007 5.151885 5.938402 4.135605 35 H 6.340308 4.877269 5.743002 4.911796 6.511197 36 H 6.021314 5.792499 4.343433 6.409700 6.494507 37 H 6.910464 4.659520 5.958467 5.393188 7.551618 38 H 3.708023 5.652614 5.092817 5.579107 3.189905 39 H 4.607742 7.257096 3.370056 7.384763 4.200481 40 H 4.708921 8.511652 2.161045 9.969464 6.012583 41 H 5.595799 9.416792 2.143682 9.809148 5.324053 42 H 1.080353 6.922722 4.875037 8.198039 3.149385 43 H 7.616034 1.079835 9.810052 2.943347 8.514845 44 H 3.134033 8.550250 5.900677 8.599075 1.080329 45 H 9.170593 2.746969 11.342241 2.161771 9.649701 46 H 7.207747 4.023319 8.800278 2.145806 6.904802 47 H 10.881955 5.078146 13.181354 3.404476 10.986252 48 H 9.309498 5.884899 11.086386 3.404585 8.693356 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741848 4.807023 6.813699 6.044034 6.944259 34 H 7.004607 6.341895 8.210341 7.650898 8.496045 35 H 6.206984 4.750938 7.156703 5.931173 7.039595 36 H 7.668291 6.413801 8.735321 7.651669 8.729702 37 H 6.494818 5.649374 7.607935 6.895985 7.784588 38 H 6.938046 5.164340 7.776960 6.238490 7.474518 39 H 8.777689 6.964130 9.657516 8.036338 9.329514 40 H 11.147362 10.200553 12.376780 11.527550 12.552398 41 H 11.190846 9.444744 12.118790 10.519545 11.815035 42 H 9.254214 8.431665 10.364952 9.635242 10.539020 43 H 2.931804 4.299628 4.260702 5.300777 5.285367 44 H 9.803783 8.154050 10.512490 8.986993 10.140300 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257883 3.317151 0.000000 34 H 9.859936 2.596394 1.778836 0.000000 35 H 8.288822 3.058564 4.272300 4.725597 0.000000 36 H 10.016842 2.494692 4.740901 4.534353 1.776170 37 H 9.103439 2.476313 4.895683 4.856779 1.774556 38 H 8.640455 4.034844 2.565182 3.477634 3.474080 39 H 10.479694 4.295668 4.508390 4.620573 3.509666 40 H 13.911371 4.513893 6.141294 4.680249 6.475777 41 H 12.960241 5.787040 6.573648 6.163895 5.544897 42 H 11.818288 4.753983 3.635542 2.542193 6.738448 43 H 6.625759 5.158461 4.667469 5.278389 5.935427 44 H 11.123697 6.907359 4.773285 5.187208 7.119065 45 H 4.584178 6.831616 6.000116 7.059243 6.641272 46 H 4.599205 5.581955 4.261017 5.806765 3.945541 47 H 2.674588 8.949795 7.729737 9.069290 8.158028 48 H 2.675619 8.054466 6.494018 8.154227 6.175032 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811593 0.000000 39 H 3.131722 4.675445 2.403591 0.000000 40 H 4.990401 6.194777 6.024046 4.948079 0.000000 41 H 4.508950 6.276572 4.742868 2.495743 4.297129 42 H 6.247722 7.042052 4.524317 5.262451 4.303745 43 H 6.831701 5.626764 6.640876 8.315180 9.350490 44 H 7.181759 8.308143 3.714359 4.576927 6.810737 45 H 7.950977 6.659803 7.492090 9.290219 11.199498 46 H 5.617930 5.090133 4.205265 5.936281 9.431951 47 H 9.705032 8.495809 8.823680 10.718796 13.287658 48 H 7.919641 7.341666 6.292770 8.001160 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050915 0.000000 43 H 10.459962 7.592930 0.000000 44 H 5.556160 4.165025 9.356914 0.000000 45 H 11.634947 9.349093 2.297761 10.327150 0.000000 46 H 8.420658 7.811929 4.764489 7.317432 4.293870 47 H 13.172283 11.218706 4.718798 11.484640 2.456188 48 H 10.454777 9.996483 6.316754 8.892906 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619418633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197978403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3326 2926. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000254 -0.000002523 -0.000002015 2 9 0.000000247 -0.000001846 -0.000000316 3 9 -0.000000391 0.000001441 0.000000063 4 8 0.000000037 0.000001385 0.000000470 5 7 0.000000018 -0.000000442 0.000002476 6 7 0.000000079 -0.000000408 -0.000001149 7 7 0.000000368 0.000000670 0.000002861 8 7 0.000000392 -0.000000855 0.000004345 9 7 -0.000000368 0.000001605 0.000000021 10 6 -0.000000291 -0.000000030 0.000000133 11 6 0.000000113 -0.000000261 -0.000001423 12 6 0.000000303 -0.000001232 0.000001016 13 6 -0.000000154 0.000000542 -0.000000157 14 6 -0.000000208 0.000000881 -0.000002408 15 6 -0.000000041 -0.000001053 -0.000001172 16 6 0.000000115 -0.000000453 -0.000000306 17 6 -0.000000050 0.000001835 0.000000599 18 6 0.000000345 -0.000001162 -0.000001334 19 6 -0.000000065 -0.000000184 -0.000000188 20 6 -0.000000490 0.000002089 0.000000344 21 6 -0.000000203 -0.000001297 0.000003067 22 6 0.000000361 -0.000002373 -0.000001558 23 6 0.000000188 0.000001163 0.000000084 24 6 0.000000065 -0.000000547 -0.000001059 25 6 -0.000000220 0.000000103 0.000004362 26 6 0.000000101 -0.000001308 -0.000001461 27 6 -0.000000184 0.000000746 -0.000000317 28 6 -0.000000010 -0.000000744 -0.000000954 29 6 -0.000000333 0.000001269 -0.000000276 30 6 -0.000000120 0.000000531 -0.000000446 31 6 0.000000218 0.000001224 -0.000000520 32 1 0.000000200 -0.000001130 -0.000001725 33 1 0.000000185 -0.000001116 0.000001228 34 1 0.000000247 -0.000001950 0.000000774 35 1 -0.000000252 0.000001655 -0.000002096 36 1 -0.000000178 0.000001341 -0.000002418 37 1 -0.000000095 0.000000535 -0.000003482 38 1 -0.000000208 0.000001471 0.000001400 39 1 -0.000000394 0.000002557 0.000000476 40 1 0.000000141 -0.000000993 -0.000000332 41 1 -0.000000424 0.000003195 0.000000508 42 1 0.000000276 -0.000002205 0.000002793 43 1 0.000000484 -0.000003291 -0.000001672 44 1 -0.000000117 0.000001167 0.000005033 45 1 0.000000299 -0.000002318 -0.000001780 46 1 -0.000000145 0.000001276 -0.000000290 47 1 0.000000200 -0.000001277 -0.000001337 48 1 -0.000000297 0.000002320 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005033 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000095 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 29 55 57 65 95 101 102 120 128 DE= 8.50D-11 DEPred=-8.54D-12 R=-9.96D+00 Trust test=-9.96D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00132 0.00253 0.00280 0.00408 0.00457 Eigenvalues --- 0.00596 0.00982 0.01113 0.01497 0.01623 Eigenvalues --- 0.01715 0.01875 0.01990 0.02039 0.02089 Eigenvalues --- 0.02099 0.02151 0.02155 0.02188 0.02201 Eigenvalues --- 0.02206 0.02213 0.02221 0.02235 0.02257 Eigenvalues --- 0.02276 0.02283 0.02319 0.02373 0.02446 Eigenvalues --- 0.02538 0.02782 0.02897 0.03916 0.04360 Eigenvalues --- 0.04959 0.05215 0.05577 0.05605 0.05695 Eigenvalues --- 0.05724 0.05874 0.06490 0.06708 0.07251 Eigenvalues --- 0.07656 0.08217 0.08428 0.09326 0.12224 Eigenvalues --- 0.13092 0.14337 0.15102 0.15285 0.15826 Eigenvalues --- 0.15916 0.15980 0.15992 0.16003 0.16008 Eigenvalues --- 0.16028 0.16075 0.16129 0.16362 0.16413 Eigenvalues --- 0.17492 0.19303 0.20763 0.21142 0.21855 Eigenvalues --- 0.22366 0.22618 0.22770 0.23432 0.23871 Eigenvalues --- 0.24203 0.24324 0.24531 0.24880 0.24971 Eigenvalues --- 0.25146 0.25523 0.25874 0.26310 0.27476 Eigenvalues --- 0.28117 0.29709 0.29846 0.31425 0.32409 Eigenvalues --- 0.32895 0.33446 0.33893 0.34401 0.34527 Eigenvalues --- 0.34589 0.34664 0.34752 0.35059 0.35318 Eigenvalues --- 0.35431 0.35500 0.35530 0.35644 0.35704 Eigenvalues --- 0.35755 0.35890 0.36020 0.36136 0.36608 Eigenvalues --- 0.37115 0.39448 0.41889 0.42081 0.42607 Eigenvalues --- 0.43197 0.43739 0.44824 0.45846 0.46158 Eigenvalues --- 0.46656 0.46914 0.47383 0.47679 0.47899 Eigenvalues --- 0.48146 0.49236 0.49774 0.51040 0.51763 Eigenvalues --- 0.52700 0.53878 0.55100 0.55746 0.61405 Eigenvalues --- 0.63482 0.67122 1.28233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.62918283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31993033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012004 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 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00001 0.00001 1.92538 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92396 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05861 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 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0.00000 0.00000 0.00001 0.00001 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 D111 3.12300 -0.00000 0.00000 0.00001 0.00001 3.12301 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13330 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000755 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-9.138877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710247 2.595257 2 9 0 -3.549853 -0.978324 1.772289 3 9 0 -6.993155 -0.952004 -1.392122 4 8 0 -0.814873 0.230183 -1.271291 5 7 0 -2.110167 2.017342 0.699323 6 7 0 1.553270 -1.056719 0.251074 7 7 0 -1.842882 2.724471 -0.423075 8 7 0 -3.650037 3.570742 0.627844 9 7 0 8.624592 1.003889 -1.667070 10 6 0 -1.512285 -0.225066 -0.138737 11 6 0 -0.879961 -1.585492 0.283922 12 6 0 -1.358468 0.815107 0.998618 13 6 0 -2.998285 -0.432501 -0.467532 14 6 0 -0.816987 -2.562736 -0.894373 15 6 0 0.486874 -1.414872 0.895928 16 6 0 -3.943201 -0.794353 0.490816 17 6 0 -3.470571 -0.256714 -1.768125 18 6 0 2.655302 -0.987971 1.077161 19 6 0 -5.286945 -0.974793 0.214043 20 6 0 -4.810303 -0.427801 -2.099044 21 6 0 -3.193871 2.528101 1.301969 22 6 0 2.412477 -1.306070 2.384748 23 6 0 -5.696795 -0.783857 -1.096204 24 6 0 3.949657 -0.574742 0.501299 25 6 0 -2.793143 3.643551 -0.419439 26 6 0 5.148115 -0.722984 1.210090 27 6 0 3.984042 -0.018965 -0.783244 28 6 0 6.352236 -0.316703 0.658033 29 6 0 5.183086 0.388780 -1.346266 30 6 0 6.372959 0.242688 -0.624834 31 6 0 7.618242 0.663495 -1.201769 32 1 0 -1.533980 -2.002954 1.054621 33 1 0 -0.303070 1.077089 1.095287 34 1 0 -1.721775 0.427205 1.949209 35 1 0 -0.154815 -2.176359 -1.669832 36 1 0 -1.811686 -2.712755 -1.320780 37 1 0 -0.436224 -3.529511 -0.556801 38 1 0 -1.005270 1.178643 -1.369814 39 1 0 -2.756021 0.015091 -2.535234 40 1 0 -5.984596 -1.252171 0.993765 41 1 0 -5.164852 -0.288948 -3.113003 42 1 0 -3.601944 2.117615 2.214186 43 1 0 3.096825 -1.312700 3.220013 44 1 0 -2.862672 4.390581 -1.196757 45 1 0 5.149704 -1.170629 2.197786 46 1 0 3.056774 0.090388 -1.333052 47 1 0 7.276192 -0.436095 1.212216 48 1 0 5.202078 0.820892 -2.340328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749422 4.676594 0.000000 4 O 4.603146 4.266613 6.291530 0.000000 5 N 5.071003 3.492558 6.085617 2.958893 0.000000 6 N 2.560267 5.325608 8.703588 3.095450 4.803285 7 N 5.961621 4.630773 6.401627 2.828029 1.353237 8 N 7.154657 4.691885 5.975946 4.775375 2.188461 9 N 9.349835 12.805290 15.742145 9.479386 11.039110 10 C 3.851500 2.893285 5.669158 1.405815 2.467427 11 C 2.835542 3.116443 6.370367 2.391569 3.829671 12 C 3.661355 2.935494 6.370873 2.406268 1.449137 13 C 5.012180 2.370433 4.133248 2.419188 2.855177 14 C 3.922295 4.134006 6.402130 2.818239 5.018894 15 C 1.745967 4.153763 7.835832 3.016221 4.308522 16 C 5.231398 1.353049 3.587831 3.733783 3.362903 17 C 6.247520 3.614075 3.610181 2.745295 3.620819 18 C 2.535069 6.243976 9.959487 4.363627 5.646624 19 C 6.538407 2.333588 2.343382 4.863910 4.390932 20 C 7.394970 4.108410 2.353587 4.132987 4.593508 21 C 5.937371 3.555691 5.814105 4.190672 1.341071 22 C 1.716223 6.002657 10.141796 5.112972 5.860037 23 C 7.493175 3.588235 1.340296 4.989198 4.892293 24 C 3.982661 7.617148 11.111819 5.146914 6.593905 25 C 7.096561 5.170881 6.301217 4.036123 2.088694 26 C 4.708258 8.719857 12.419114 6.528629 7.775148 27 C 4.968193 8.013158 11.033593 4.830098 6.594235 28 C 6.082090 9.986524 13.516886 7.442366 8.778481 29 C 6.286822 9.373291 12.249925 6.000524 7.747786 30 C 6.761085 10.281015 13.441319 7.216855 8.767339 31 C 8.192488 11.673342 14.701666 8.444525 10.004449 32 H 2.777008 2.372479 6.074014 3.303617 4.076887 33 H 3.338372 3.901878 7.420355 2.565129 2.075202 34 H 3.336866 2.312722 6.391726 3.351554 2.059514 35 H 4.386482 4.980941 6.952630 2.527045 5.198406 36 H 4.789879 3.949247 5.472930 3.107566 5.152060 37 H 3.830278 4.650581 7.094692 3.845669 5.928533 38 H 5.213071 4.582599 6.355700 0.972386 2.491092 39 H 6.453379 4.491303 4.493917 2.326343 3.858561 40 H 6.945167 2.570810 2.607633 5.835571 5.078150 41 H 8.347626 5.191295 2.596876 4.752233 5.402212 42 H 5.814262 3.127751 5.824804 4.845485 2.128441 43 H 2.453388 6.810730 11.099982 6.152534 6.675015 44 H 8.044111 6.173539 6.755907 4.637666 3.129480 45 H 4.442685 8.712078 12.664291 7.040805 8.069342 46 H 4.894782 7.377859 10.104017 3.874662 5.877157 47 H 6.784165 10.854075 14.514235 8.489821 9.715254 48 H 7.107582 9.836010 12.359853 6.139664 8.008739 6 7 8 9 10 6 N 0.000000 7 N 5.126961 0.000000 8 N 6.973504 2.255308 0.000000 9 N 7.611109 10.680634 12.748407 0.000000 10 C 3.200192 2.981595 4.423323 10.324844 0.000000 11 C 2.490239 4.472454 5.863306 10.042300 1.558600 12 C 3.541296 2.429309 3.603094 10.334555 1.548934 13 C 4.650021 3.362054 4.201260 11.772569 1.536011 14 C 3.032862 5.406398 6.925523 10.122316 2.553258 15 C 1.296654 4.929674 6.483999 8.868022 2.546136 16 C 5.507949 4.198650 4.377074 12.877871 2.574835 17 C 5.473221 3.653217 4.519104 12.161098 2.547703 18 C 1.378993 6.022175 7.793654 6.865183 4.407858 19 C 6.840806 5.094315 4.848978 14.176905 3.864531 20 C 6.812756 4.642335 4.976995 13.517867 3.841982 21 C 6.040750 2.199888 1.322736 12.280655 3.533170 22 C 2.313650 6.499016 7.976470 7.768109 4.789604 23 C 7.379231 5.254913 5.111173 14.443823 4.328869 24 C 2.457150 6.729992 8.657737 5.389705 5.510421 25 C 6.436881 1.322013 1.355127 11.785121 4.084799 26 C 3.735505 7.964058 9.807271 4.831773 6.813823 27 C 2.838204 6.450520 8.553147 4.833433 5.537823 28 C 4.872711 8.807809 10.731197 3.509084 7.905310 29 C 4.220963 7.461365 9.594064 3.510731 6.831028 30 C 5.068045 8.584871 10.635112 2.595290 7.914049 31 C 6.469449 9.714260 11.780224 1.159791 9.235047 32 H 3.327486 4.962616 5.977116 10.938249 2.141369 33 H 2.951581 2.718513 4.199880 9.345540 2.163476 34 H 3.976382 3.304516 3.917400 10.975306 2.197467 35 H 2.803752 5.331239 7.108098 9.337664 2.827459 36 H 4.066461 5.510923 6.830740 11.083738 2.770463 37 H 3.274972 6.411619 7.883246 10.192290 3.500292 38 H 3.764339 1.996871 4.087489 9.636034 1.934687 39 H 5.242354 3.554684 4.842209 11.456429 2.710674 40 H 7.576887 5.913959 5.370712 15.019927 4.726422 41 H 7.552459 5.229903 5.584425 13.925190 4.710794 42 H 6.364467 3.227649 2.151830 12.876052 3.923146 43 H 3.355993 7.346533 8.722814 7.733458 5.805863 44 H 7.160295 2.101065 2.149709 11.985329 4.924138 45 H 4.091088 8.422409 10.118337 5.633869 7.122888 46 H 2.466948 5.636762 7.806362 5.652136 4.733097 47 H 5.836164 9.788814 11.652413 3.490276 8.894209 48 H 4.853307 7.545259 9.733019 3.492902 7.143088 11 12 13 14 15 11 C 0.000000 12 C 2.550027 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532106 3.909788 3.078661 0.000000 15 C 1.507282 2.896314 3.869161 2.494558 0.000000 16 C 3.170512 3.086919 1.393641 3.849564 4.491628 17 C 3.561995 3.642066 1.394810 3.622525 4.909162 18 C 3.672103 4.400864 5.887076 4.292274 2.217469 19 C 4.449646 4.387737 2.448794 4.871414 5.830577 20 C 4.739869 4.801614 2.438290 4.685696 6.164758 21 C 4.828276 2.528848 3.454642 6.032422 5.409231 22 C 3.915570 4.543212 6.178590 4.770878 2.436467 23 C 5.074372 5.076026 2.792961 5.197852 6.527214 24 C 4.939036 5.509555 7.016607 5.349852 3.585027 25 C 5.612297 3.474086 4.081495 6.530602 6.170603 26 C 6.159497 6.689250 8.322417 6.587556 4.722772 27 C 5.220285 5.693253 7.001684 5.434428 4.122907 28 C 7.352173 7.800766 9.418734 7.671530 5.972021 29 C 6.581474 6.962196 8.269312 6.701980 5.507722 30 C 7.534781 7.920747 9.396853 7.722589 6.301288 31 C 8.915417 9.243701 10.698175 9.036378 7.718571 32 H 1.093615 2.824077 2.632008 2.150817 2.110657 33 H 2.842615 1.091717 3.462002 4.179855 2.621760 34 H 2.744592 1.089074 2.865172 4.224257 3.062805 35 H 2.166128 4.185484 3.545686 1.090457 2.752226 36 H 2.171152 4.246272 2.708433 1.092591 3.446980 37 H 2.164007 4.705908 4.020397 1.092515 2.726578 38 H 3.223505 2.422061 2.716985 3.776164 3.753185 39 H 3.745545 3.883464 2.129418 3.619043 4.932954 40 H 5.164522 5.067023 3.424223 5.655690 6.474254 41 H 5.619645 5.710773 3.422445 5.384827 7.020059 42 H 4.984789 2.864841 3.749548 6.270950 5.561897 43 H 4.950745 5.414037 7.177960 5.814523 3.496235 44 H 6.468153 4.457164 4.879783 7.254301 7.021542 45 H 6.339703 6.909229 8.604561 6.863003 4.847316 46 H 4.573954 5.045420 6.138915 4.715669 3.720019 47 H 8.288889 8.727456 10.410882 8.629013 6.866796 48 H 7.047593 7.361343 8.504370 7.054705 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627332 6.793873 0.000000 19 C 1.383767 2.782776 7.989020 0.000000 20 C 2.755648 1.390561 8.132485 2.424203 0.000000 21 C 3.501166 4.154183 6.828332 4.223128 4.787181 22 C 6.651577 7.277208 1.367456 8.006423 8.546595 23 C 2.365128 2.384414 8.632652 1.386066 1.385039 24 C 7.895920 7.766030 1.475714 9.249723 9.138943 25 C 4.673991 4.182097 7.305913 5.286724 4.844163 26 C 9.120004 9.130658 2.510380 10.485514 10.497980 27 C 8.066328 7.523149 2.483069 9.373335 8.901628 28 C 10.307867 10.118170 3.780686 11.666222 11.498525 29 C 9.384231 8.687947 3.762730 10.673119 10.054915 30 C 10.428006 9.922279 4.269929 11.753270 11.299920 31 C 11.775276 11.141333 5.705404 13.085578 12.508587 32 H 2.753714 3.842868 4.310543 3.981010 4.812588 33 H 4.137419 4.473391 3.607875 5.461303 5.725696 34 H 2.924697 4.164685 4.682092 4.205573 5.163176 35 H 4.574955 3.832615 4.105483 5.597456 4.991517 36 H 3.391976 2.997358 5.355275 4.177754 3.849469 37 H 4.569188 4.624475 4.322821 5.536270 5.579577 38 H 3.998261 2.880384 4.907310 5.047636 4.194128 39 H 3.349862 1.083013 6.583156 3.865744 2.146274 40 H 2.151708 3.865138 8.644338 1.082415 3.409401 41 H 3.838668 2.163405 8.899489 3.399194 1.083096 42 H 3.400885 4.638265 7.077472 4.050036 5.152012 43 H 7.568300 8.314284 2.211833 8.912780 9.570689 44 H 5.558685 4.721584 8.034149 6.054312 5.274864 45 H 9.259387 9.532724 2.740658 10.625311 10.872730 46 H 7.287586 6.551031 2.670798 8.552530 7.921247 47 H 11.248269 11.153813 4.655689 12.614237 12.531874 48 H 9.708786 8.758053 4.630042 10.943898 10.092830 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794259 8.840250 0.000000 24 C 7.829349 2.538729 9.780070 0.000000 25 C 2.089990 7.711076 5.337710 8.006692 0.000000 26 C 8.953587 3.033731 11.087595 1.400236 9.207908 27 C 7.896714 3.763327 9.716049 1.400044 7.712109 28 C 9.981769 4.413853 12.185020 2.421473 10.024097 29 C 9.042304 4.946641 10.945749 2.421409 8.664455 30 C 10.022970 5.209766 12.122498 2.794417 9.778829 31 C 11.253765 6.621350 13.393885 4.229915 10.857703 32 H 4.831861 4.222488 4.841619 5.693525 5.970039 33 H 3.241124 3.836190 6.112121 4.600767 3.883502 34 H 2.645704 4.503995 5.151892 5.938475 4.135602 35 H 6.340300 4.877295 5.742965 4.911789 6.511191 36 H 6.021280 5.792516 4.343403 6.409691 6.494482 37 H 6.910449 4.659559 5.958454 5.393161 7.551606 38 H 3.708023 5.652568 5.092806 5.579134 3.189902 39 H 4.607718 7.257069 3.370056 7.384752 4.200440 40 H 4.708884 8.511672 2.161046 9.969494 6.012537 41 H 5.595758 9.416778 2.143683 9.809135 5.323987 42 H 1.080353 6.922714 4.875000 8.198137 3.149384 43 H 7.616003 1.079835 9.810053 2.943349 8.514797 44 H 3.134031 8.550216 5.900608 8.599166 1.080329 45 H 9.170514 2.746946 11.342243 2.161772 9.649612 46 H 7.208075 4.023338 8.800305 2.145806 6.905157 47 H 10.881945 5.078131 13.181355 3.404477 10.986234 48 H 9.309826 5.884912 11.086410 3.404585 8.693721 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435499 32 H 6.805357 6.145123 8.074226 7.523539 8.389468 33 H 5.741851 4.807239 6.813732 6.044242 6.944380 34 H 7.004614 6.342059 8.210370 7.651061 8.496144 35 H 6.207037 4.750845 7.156743 5.931090 7.039577 36 H 7.668332 6.413728 8.735352 7.651602 8.729685 37 H 6.494870 5.649244 7.607965 6.895861 7.784542 38 H 6.938028 5.164452 7.776961 6.238606 7.474576 39 H 8.777674 6.964128 9.657504 8.036337 9.329507 40 H 11.147380 10.200603 12.376802 11.527602 12.552436 41 H 11.190836 9.444730 12.118778 10.519530 11.815021 42 H 9.254228 8.431889 10.364999 9.635478 10.539169 43 H 2.931781 4.299648 4.260686 5.300794 5.285370 44 H 9.803783 8.154298 10.512530 8.987268 10.140463 45 H 1.084403 3.401711 2.132161 3.872102 3.385411 46 H 3.391585 1.083546 3.871719 2.147188 3.394385 47 H 2.147329 3.872223 1.084006 3.406955 2.156695 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.258008 3.317147 0.000000 34 H 9.860041 2.596388 1.778836 0.000000 35 H 8.288803 3.058564 4.272328 4.725607 0.000000 36 H 10.016823 2.494688 4.740910 4.534342 1.776170 37 H 9.103389 2.476313 4.895701 4.856782 1.774556 38 H 8.640519 4.034846 2.565175 3.477636 3.474093 39 H 10.479689 4.295690 4.508381 4.620577 3.509650 40 H 13.911410 4.513908 6.141295 4.680259 6.475741 41 H 12.960225 5.787066 6.573636 6.163898 5.544866 42 H 11.818451 4.753962 3.635546 2.542191 6.738435 43 H 6.625761 5.158462 4.667423 5.278363 5.935457 44 H 11.123881 6.907345 4.773285 5.187204 7.119058 45 H 4.584175 6.831634 6.000040 7.059184 6.641376 46 H 4.599203 5.581943 4.261333 5.806997 3.945360 47 H 2.674588 8.949806 7.729723 9.069281 8.158099 48 H 2.675619 8.054456 6.494285 8.154438 6.174899 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974379 4.811602 0.000000 39 H 3.131742 4.675453 2.403578 0.000000 40 H 4.990352 6.194753 6.024039 4.948079 0.000000 41 H 4.508949 6.276571 4.742853 2.495741 4.297129 42 H 6.247678 7.042030 4.524316 5.262432 4.303709 43 H 6.831722 5.626811 6.640820 8.315149 9.350511 44 H 7.181736 8.308131 3.714355 4.576878 6.810686 45 H 7.951063 6.659929 7.492032 9.290204 11.199506 46 H 5.617799 5.089918 4.205455 5.936286 9.432015 47 H 9.705090 8.495881 8.823655 10.718780 13.287671 48 H 7.919534 7.341486 6.292937 8.001165 11.855608 41 42 43 44 45 41 H 0.000000 42 H 6.050882 0.000000 43 H 10.459946 7.592908 0.000000 44 H 5.556080 4.165024 9.356862 0.000000 45 H 11.634943 9.349019 2.297704 10.327058 0.000000 46 H 8.420645 7.812238 4.764520 7.317791 4.293871 47 H 13.172272 11.218700 4.718770 11.484621 2.456184 48 H 10.454760 9.996794 6.316779 8.893291 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480034 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833331 0.0628117 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7614088599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7192647584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2444 879. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3039 1916. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000002779 -0.000001946 2 9 0.000000169 -0.000001814 -0.000000214 3 9 -0.000000245 0.000001394 0.000000079 4 8 0.000000090 0.000000841 0.000000540 5 7 0.000000546 -0.000000791 0.000002948 6 7 0.000000076 0.000000004 -0.000000898 7 7 -0.000000956 0.000000420 0.000003105 8 7 0.000000685 -0.000000627 0.000004143 9 7 -0.000000534 0.000001426 0.000000082 10 6 0.000000174 -0.000000221 -0.000000060 11 6 -0.000000253 0.000000552 -0.000001427 12 6 0.000000457 -0.000001236 0.000001088 13 6 -0.000000456 0.000000555 -0.000000117 14 6 0.000000011 0.000000645 -0.000002592 15 6 0.000000405 -0.000000843 -0.000001485 16 6 0.000000165 -0.000000367 -0.000000238 17 6 -0.000000204 0.000001854 0.000000507 18 6 -0.000000202 -0.000001334 -0.000001511 19 6 -0.000000085 -0.000000220 -0.000000335 20 6 -0.000000442 0.000002088 0.000000467 21 6 0.000000157 -0.000002010 0.000002932 22 6 0.000000459 -0.000002475 -0.000001312 23 6 0.000000076 0.000001186 0.000000107 24 6 0.000000110 -0.000000604 -0.000001104 25 6 -0.000000061 0.000001082 0.000003937 26 6 0.000000327 -0.000001126 -0.000001573 27 6 -0.000000207 0.000000779 -0.000000560 28 6 -0.000000349 -0.000000943 -0.000001012 29 6 -0.000000120 0.000001240 0.000000187 30 6 0.000000029 0.000000635 -0.000000566 31 6 0.000000308 0.000001386 -0.000000731 32 1 0.000000074 -0.000001086 -0.000001654 33 1 0.000000222 -0.000001163 0.000001370 34 1 0.000000204 -0.000002226 0.000000796 35 1 -0.000000174 0.000001777 -0.000002089 36 1 -0.000000070 0.000001312 -0.000002370 37 1 -0.000000063 0.000000529 -0.000003461 38 1 -0.000000138 0.000001478 0.000001468 39 1 -0.000000438 0.000002469 0.000000579 40 1 0.000000160 -0.000001017 -0.000000364 41 1 -0.000000483 0.000003187 0.000000524 42 1 0.000000214 -0.000002113 0.000002728 43 1 0.000000380 -0.000003259 -0.000001683 44 1 -0.000000144 0.000001361 0.000004931 45 1 0.000000321 -0.000002351 -0.000001733 46 1 -0.000000287 0.000001329 -0.000000199 47 1 0.000000265 -0.000001357 -0.000001407 48 1 -0.000000326 0.000002431 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004931 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000828 RMS 0.000000185 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 45 55 57 89 95 101 102 120 129 DE= 7.28D-12 DEPred=-9.14D-11 R=-7.96D-02 Trust test=-7.96D-02 RLast= 3.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00267 0.00280 0.00409 0.00454 Eigenvalues --- 0.00597 0.00985 0.01118 0.01500 0.01605 Eigenvalues --- 0.01684 0.01862 0.01950 0.02021 0.02079 Eigenvalues --- 0.02100 0.02148 0.02154 0.02187 0.02200 Eigenvalues --- 0.02205 0.02212 0.02222 0.02235 0.02258 Eigenvalues --- 0.02276 0.02283 0.02312 0.02351 0.02452 Eigenvalues --- 0.02531 0.02755 0.02869 0.03926 0.04358 Eigenvalues --- 0.04972 0.05206 0.05566 0.05601 0.05691 Eigenvalues --- 0.05703 0.05957 0.06501 0.06734 0.07203 Eigenvalues --- 0.07473 0.08224 0.08466 0.09311 0.12199 Eigenvalues --- 0.13060 0.14316 0.15130 0.15270 0.15787 Eigenvalues --- 0.15909 0.15981 0.15992 0.16002 0.16008 Eigenvalues --- 0.16026 0.16070 0.16126 0.16315 0.16411 Eigenvalues --- 0.17481 0.19335 0.20478 0.21200 0.21862 Eigenvalues --- 0.22278 0.22587 0.22775 0.23377 0.23858 Eigenvalues --- 0.24207 0.24316 0.24535 0.24840 0.24968 Eigenvalues --- 0.25141 0.25536 0.25860 0.26169 0.27488 Eigenvalues --- 0.28125 0.29729 0.29891 0.31313 0.32395 Eigenvalues --- 0.32779 0.33430 0.33870 0.34297 0.34530 Eigenvalues --- 0.34564 0.34665 0.34705 0.35048 0.35294 Eigenvalues --- 0.35417 0.35502 0.35533 0.35631 0.35687 Eigenvalues --- 0.35724 0.35909 0.36015 0.36145 0.36405 Eigenvalues --- 0.37077 0.39365 0.41944 0.42043 0.42648 Eigenvalues --- 0.43183 0.43727 0.44623 0.45818 0.46141 Eigenvalues --- 0.46653 0.46961 0.47440 0.47750 0.47892 Eigenvalues --- 0.48188 0.49146 0.49966 0.50975 0.51567 Eigenvalues --- 0.52495 0.53839 0.55053 0.55797 0.61449 Eigenvalues --- 0.63349 0.66360 1.28238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.82836623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40216 0.59784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 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0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14108 -0.00000 -0.00001 -0.00000 -0.00001 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.110495D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710291 2.595257 2 9 0 -3.549845 -0.978284 1.772307 3 9 0 -6.993169 -0.952009 -1.392081 4 8 0 -0.814876 0.230141 -1.271319 5 7 0 -2.110134 2.017344 0.699280 6 7 0 1.553258 -1.056711 0.251085 7 7 0 -1.842845 2.724457 -0.423128 8 7 0 -3.649977 3.570771 0.627795 9 7 0 8.624565 1.003943 -1.667051 10 6 0 -1.512284 -0.225083 -0.138752 11 6 0 -0.879967 -1.585506 0.283926 12 6 0 -1.358449 0.815104 0.998588 13 6 0 -2.998289 -0.432512 -0.467531 14 6 0 -0.816990 -2.562765 -0.894356 15 6 0 0.486866 -1.414884 0.895934 16 6 0 -3.943201 -0.794337 0.490832 17 6 0 -3.470584 -0.256749 -1.768123 18 6 0 2.655291 -0.987976 1.077171 19 6 0 -5.286948 -0.974774 0.214072 20 6 0 -4.810319 -0.427834 -2.099029 21 6 0 -3.193826 2.528128 1.301926 22 6 0 2.412472 -1.306101 2.384752 23 6 0 -5.696805 -0.783864 -1.096175 24 6 0 3.949642 -0.574730 0.501313 25 6 0 -2.793089 3.643555 -0.419494 26 6 0 5.148115 -0.723072 1.210057 27 6 0 3.984007 -0.018837 -0.783181 28 6 0 6.352232 -0.316778 0.658002 29 6 0 5.183048 0.388924 -1.346199 30 6 0 6.372937 0.242729 -0.624815 31 6 0 7.618217 0.663544 -1.201750 32 1 0 -1.533991 -2.002956 1.054629 33 1 0 -0.303047 1.077074 1.095249 34 1 0 -1.721757 0.427218 1.949184 35 1 0 -0.154812 -2.176399 -1.669815 36 1 0 -1.811687 -2.712787 -1.320767 37 1 0 -0.436231 -3.529537 -0.556770 38 1 0 -1.005261 1.178603 -1.369851 39 1 0 -2.756036 0.015034 -2.535243 40 1 0 -5.984595 -1.252132 0.993806 41 1 0 -5.164875 -0.289000 -3.112988 42 1 0 -3.601902 2.117660 2.214151 43 1 0 3.096823 -1.312738 3.220015 44 1 0 -2.862609 4.390579 -1.196818 45 1 0 5.149716 -1.170810 2.197710 46 1 0 3.056726 0.090592 -1.332953 47 1 0 7.276202 -0.436251 1.212147 48 1 0 5.202025 0.821125 -2.340223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603170 4.266615 6.291532 0.000000 5 N 5.071033 3.492556 6.085630 2.958893 0.000000 6 N 2.560267 5.325592 8.703584 3.095442 4.803243 7 N 5.961652 4.630775 6.401650 2.828031 1.353237 8 N 7.154686 4.691890 5.975984 4.775378 2.188460 9 N 9.349834 12.805260 15.742140 9.479368 11.039034 10 C 3.851518 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116447 6.370366 2.391568 3.829668 12 C 3.661383 2.935490 6.370876 2.406268 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855182 14 C 3.922277 4.134026 6.402145 2.818232 5.018895 15 C 1.745966 4.153755 7.835828 3.016227 4.308512 16 C 5.231399 1.353050 3.587831 3.733784 3.362906 17 C 6.247527 3.614075 3.610181 2.745297 3.620829 18 C 2.535069 6.243959 9.959482 4.363631 5.646595 19 C 6.538403 2.333588 2.343382 4.863912 4.390939 20 C 7.394972 4.108410 2.353587 4.132989 4.593520 21 C 5.937399 3.555690 5.814124 4.190672 1.341071 22 C 1.716224 6.002648 10.141792 5.112991 5.860041 23 C 7.493172 3.588235 1.340296 4.989200 4.892304 24 C 3.982660 7.617125 11.111814 5.146910 6.593856 25 C 7.096592 5.170887 6.301255 4.036128 2.088694 26 C 4.708261 8.719849 12.419111 6.528637 7.775150 27 C 4.968188 8.013113 11.033584 4.830067 6.594110 28 C 6.082093 9.986511 13.516882 7.442368 8.778467 29 C 6.286817 9.373247 12.249917 6.000493 7.747660 30 C 6.761084 10.280986 13.441313 7.216841 8.767268 31 C 8.192488 11.673312 14.701661 8.444509 10.004374 32 H 2.777006 2.372485 6.074003 3.303616 4.076890 33 H 3.338405 3.901872 7.420359 2.565133 2.075202 34 H 3.336892 2.312711 6.391723 3.351554 2.059514 35 H 4.386464 4.980957 6.952654 2.527037 5.198402 36 H 4.789865 3.949279 5.472951 3.107556 5.152068 37 H 3.830245 4.650600 7.094705 3.845664 5.928533 38 H 5.213097 4.582600 6.355710 0.972386 2.491091 39 H 6.453389 4.491303 4.493917 2.326344 3.858572 40 H 6.945159 2.570809 2.607634 5.835573 5.078155 41 H 8.347628 5.191295 2.596876 4.752235 5.402227 42 H 5.814289 3.127747 5.824815 4.845486 2.128442 43 H 2.453391 6.810721 11.099978 6.152556 6.675025 44 H 8.044143 6.173548 6.755954 4.637672 3.129481 45 H 4.442690 8.712084 12.664287 7.040824 8.069390 46 H 4.894773 7.377799 10.104005 3.874607 5.876972 47 H 6.784170 10.854072 14.514233 8.489831 9.715270 48 H 7.107576 9.835954 12.359844 6.139618 8.008570 6 7 8 9 10 6 N 0.000000 7 N 5.126921 0.000000 8 N 6.973461 2.255307 0.000000 9 N 7.611105 10.680552 12.748306 0.000000 10 C 3.200176 2.981598 4.423328 10.324821 0.000000 11 C 2.490239 4.472454 5.863309 10.042295 1.558599 12 C 3.541255 2.429310 3.603094 10.334498 1.548933 13 C 4.650012 3.362065 4.201275 11.772552 1.536012 14 C 3.032872 5.406400 6.925534 10.122323 2.553259 15 C 1.296654 4.929668 6.483989 8.868019 2.546135 16 C 5.507938 4.198658 4.377089 12.877850 2.574836 17 C 5.473219 3.653237 4.519128 12.161093 2.547703 18 C 1.378992 6.022150 7.793620 6.865182 4.407852 19 C 6.840797 5.094329 4.849003 14.176888 3.864532 20 C 6.812755 4.642358 4.977028 13.517866 3.841982 21 C 6.040707 2.199888 1.322736 12.280568 3.533172 22 C 2.313651 6.499024 7.976469 7.768109 4.789612 23 C 7.379226 5.254933 5.111206 14.443815 4.328870 24 C 2.457148 6.729943 8.657678 5.389705 5.510406 25 C 6.436840 1.322013 1.355127 11.785023 4.084806 26 C 3.735497 7.964061 9.807269 4.831774 6.813824 27 C 2.838209 6.450388 8.553002 4.833434 5.537784 28 C 4.872703 8.807795 10.731176 3.509084 7.905305 29 C 4.220965 7.461230 9.593911 3.510732 6.830989 30 C 5.068042 8.584797 10.635022 2.595290 7.914027 31 C 6.469446 9.714181 11.780127 1.159790 9.235024 32 H 3.327487 4.962619 5.977124 10.938247 2.141369 33 H 2.951529 2.718514 4.199878 9.345475 2.163476 34 H 3.976344 3.304517 3.917400 10.975252 2.197465 35 H 2.803759 5.331236 7.108104 9.337668 2.827458 36 H 4.066468 5.510930 6.830762 11.083742 2.770464 37 H 3.274991 6.411620 7.883256 10.192310 3.500292 38 H 3.764317 1.996872 4.087490 9.635995 1.934687 39 H 5.242354 3.554704 4.842231 11.456430 2.710673 40 H 7.576876 5.913971 5.370735 15.019906 4.726423 41 H 7.552462 5.229929 5.584462 13.925196 4.710794 42 H 6.364427 3.227650 2.151829 12.875969 3.923149 43 H 3.355993 7.346547 8.722819 7.733457 5.805874 44 H 7.160257 2.101066 2.149709 11.985224 4.924146 45 H 4.091073 8.422459 10.118390 5.633872 7.122900 46 H 2.466961 5.636562 7.806154 5.652138 4.733036 47 H 5.836154 9.788831 11.652427 3.490276 8.894212 48 H 4.853312 7.545073 9.732811 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896302 3.869160 2.494557 0.000000 16 C 3.170514 3.086917 1.393641 3.849582 4.491623 17 C 3.561993 3.642070 1.394810 3.622532 4.909163 18 C 3.672102 4.400838 5.887072 4.292274 2.217468 19 C 4.449647 4.387737 2.448794 4.871433 5.830571 20 C 4.739867 4.801617 2.438290 4.685706 6.164758 21 C 4.828276 2.528849 3.454649 6.032429 5.409220 22 C 3.915571 4.543215 6.178593 4.770868 2.436467 23 C 5.074371 5.076029 2.792961 5.197867 6.527211 24 C 4.939034 5.509514 7.016597 5.349856 3.585025 25 C 5.612300 3.474088 4.081512 6.530611 6.170596 26 C 6.159487 6.689250 8.322417 6.587526 4.722766 27 C 5.220289 5.693153 7.001659 5.434474 4.122908 28 C 7.352164 7.800754 9.418730 7.671507 5.972016 29 C 6.581476 6.962100 8.269286 6.702021 5.507722 30 C 7.534778 7.920693 9.396838 7.722597 6.301285 31 C 8.915413 9.243645 10.698159 9.036386 7.718569 32 H 1.093615 2.824078 2.632002 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179845 2.621744 34 H 2.744586 1.089074 2.865167 4.224255 3.062791 35 H 2.166128 4.185475 3.545700 1.090457 2.752222 36 H 2.171153 4.246274 2.708448 1.092591 3.446979 37 H 2.164007 4.705903 4.020406 1.092515 2.726576 38 H 3.223503 2.422060 2.716990 3.776159 3.753185 39 H 3.745541 3.883468 2.129417 3.619042 4.932956 40 H 5.164522 5.067022 3.424223 5.655710 6.474246 41 H 5.619643 5.710777 3.422445 5.384834 7.020060 42 H 4.984790 2.864843 3.749552 6.270959 5.561886 43 H 4.950746 5.414046 7.177965 5.814512 3.496235 44 H 6.468157 4.457166 4.879803 7.254312 7.021538 45 H 6.339687 6.909267 8.604568 6.862944 4.847305 46 H 4.573965 5.045272 6.138877 4.715756 3.720024 47 H 8.288877 8.727467 10.410884 8.628973 6.866789 48 H 7.047599 7.361216 8.504336 7.054770 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793875 0.000000 19 C 1.383767 2.782776 7.989010 0.000000 20 C 2.755648 1.390561 8.132486 2.424202 0.000000 21 C 3.501172 4.154195 6.828299 4.223140 4.787197 22 C 6.651572 7.277215 1.367456 8.006416 8.546599 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895905 7.766029 1.475713 9.249711 9.138943 25 C 4.674007 4.182126 7.305883 5.286749 4.844199 26 C 9.119999 9.130661 2.510379 10.485508 10.497981 27 C 8.066296 7.523140 2.483068 9.373310 8.901624 28 C 10.307859 10.118172 3.780686 11.666214 11.498526 29 C 9.384200 8.687937 3.762729 10.673094 10.054910 30 C 10.427985 9.922275 4.269928 11.753254 11.299919 31 C 11.775255 11.141329 5.705403 13.085561 12.508585 32 H 2.753710 3.842858 4.310542 3.981003 4.812576 33 H 4.137417 4.473396 3.607842 5.461303 5.725702 34 H 2.924689 4.164683 4.682065 4.205566 5.163174 35 H 4.574973 3.832631 4.105480 5.597478 4.991537 36 H 3.392005 2.997364 5.355275 4.177782 3.849480 37 H 4.569204 4.624480 4.322823 5.536287 5.579585 38 H 3.998265 2.880394 4.907303 5.047642 4.194139 39 H 3.349861 1.083013 6.583162 3.865744 2.146274 40 H 2.151708 3.865137 8.644325 1.082415 3.409401 41 H 3.838668 2.163406 8.899494 3.399194 1.083096 42 H 3.400888 4.638272 7.077440 4.050042 5.152022 43 H 7.568297 8.314293 2.211832 8.912774 9.570694 44 H 5.558705 4.721619 8.034121 6.054342 5.274909 45 H 9.259390 9.532729 2.740656 10.625310 10.872731 46 H 7.287542 6.551015 2.670797 8.552497 7.921240 47 H 11.248267 11.153817 4.655689 12.614234 12.531877 48 H 9.708745 8.758039 4.630041 10.943867 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794276 8.840247 0.000000 24 C 7.829294 2.538728 9.780064 0.000000 25 C 2.089990 7.711081 5.337743 8.006637 0.000000 26 C 8.953587 3.033739 11.087592 1.400236 9.207909 27 C 7.896581 3.763320 9.716036 1.400044 7.711966 28 C 9.981751 4.413858 12.185016 2.421473 10.024078 29 C 9.042167 4.946635 10.945737 2.421408 8.664304 30 C 10.022891 5.209766 12.122490 2.794416 9.778743 31 C 11.253681 6.621351 13.393877 4.229915 10.857609 32 H 4.831866 4.222488 4.841608 5.693524 5.970047 33 H 3.241123 3.836194 6.112124 4.600715 3.883501 34 H 2.645704 4.503994 5.151888 5.938434 4.135603 35 H 6.340302 4.877283 5.742988 4.911791 6.511196 36 H 6.021297 5.792508 4.343424 6.409694 6.494500 37 H 6.910455 4.659541 5.958467 5.393172 7.551614 38 H 3.708022 5.652584 5.092815 5.579113 3.189905 39 H 4.607729 7.257081 3.370056 7.384756 4.200468 40 H 4.708894 8.511661 2.161046 9.969478 6.012560 41 H 5.595776 9.416784 2.143682 9.809140 5.324028 42 H 1.080353 6.922711 4.875009 8.198085 3.149384 43 H 7.616008 1.079835 9.810051 2.943348 8.514807 44 H 3.134032 8.550222 5.900649 8.599111 1.080329 45 H 9.170566 2.746961 11.342242 2.161771 9.649665 46 H 7.207883 4.023326 8.800287 2.145806 6.904947 47 H 10.881962 5.078141 13.181354 3.404477 10.986250 48 H 9.309641 5.884904 11.086394 3.404585 8.693512 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074220 7.523541 8.389466 33 H 5.741852 4.807114 6.813718 6.044125 6.944315 34 H 7.004614 6.341966 8.210358 7.650970 8.496092 35 H 6.207001 4.750897 7.156714 5.931134 7.039582 36 H 7.668303 6.413769 8.735328 7.651638 8.729690 37 H 6.494832 5.649317 7.607938 6.895928 7.784561 38 H 6.938035 5.164382 7.776957 6.238535 7.474540 39 H 8.777680 6.964126 9.657508 8.036335 9.329509 40 H 11.147371 10.200574 12.376791 11.527572 12.552415 41 H 11.190839 9.444735 12.118783 10.519535 11.815026 42 H 9.254229 8.431763 10.364983 9.635349 10.539094 43 H 2.931797 4.299634 4.260696 5.300782 5.285368 44 H 9.803783 8.154152 10.512510 8.987110 10.140373 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257943 3.317147 0.000000 34 H 9.859987 2.596389 1.778836 0.000000 35 H 8.288808 3.058564 4.272311 4.725600 0.000000 36 H 10.016828 2.494691 4.740905 4.534347 1.776170 37 H 9.103408 2.476314 4.895689 4.856779 1.774556 38 H 8.640481 4.034845 2.565177 3.477634 3.474087 39 H 10.479689 4.295679 4.508388 4.620576 3.509659 40 H 13.911389 4.513902 6.141293 4.680251 6.475763 41 H 12.960231 5.787054 6.573644 6.163897 5.544885 42 H 11.818371 4.753969 3.635547 2.542193 6.738439 43 H 6.625760 5.158463 4.667435 5.278368 5.935443 44 H 11.123781 6.907353 4.773284 5.187206 7.119065 45 H 4.584177 6.831621 6.000086 7.059221 6.641309 46 H 4.599204 5.581951 4.261149 5.806862 3.945466 47 H 2.674588 8.949797 7.729737 9.069292 8.158051 48 H 2.675619 8.054462 6.494135 8.154320 6.174973 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974374 4.811598 0.000000 39 H 3.131734 4.675450 2.403590 0.000000 40 H 4.990383 6.194772 6.024044 4.948079 0.000000 41 H 4.508954 6.276575 4.742865 2.495742 4.297129 42 H 6.247698 7.042038 4.524316 5.262439 4.303715 43 H 6.831713 5.626791 6.640839 8.315163 9.350499 44 H 7.181755 8.308141 3.714360 4.576913 6.810713 45 H 7.951007 6.659847 7.492062 9.290210 11.199504 46 H 5.617875 5.090043 4.205339 5.936280 9.431977 47 H 9.705050 8.495829 8.823667 10.718787 13.287666 48 H 7.919594 7.341586 6.292838 8.001159 11.855572 41 42 43 44 45 41 H 0.000000 42 H 6.050893 0.000000 43 H 10.459953 7.592912 0.000000 44 H 5.556132 4.165024 9.356873 0.000000 45 H 11.634943 9.349071 2.297742 10.327111 0.000000 46 H 8.420650 7.812060 4.764500 7.317578 4.293871 47 H 13.172276 11.218717 4.718789 11.484637 2.456187 48 H 10.454766 9.996622 6.316762 8.893070 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833318 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621446162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200005371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000002685 -0.000001719 2 9 0.000000202 -0.000001821 -0.000000470 3 9 -0.000000098 0.000001439 0.000000129 4 8 -0.000000231 0.000001113 0.000000423 5 7 0.000000252 -0.000000962 0.000002524 6 7 0.000000116 -0.000000321 -0.000001252 7 7 -0.000000367 0.000000445 0.000003323 8 7 0.000000080 -0.000000553 0.000004122 9 7 -0.000000176 0.000001618 -0.000000116 10 6 0.000000123 0.000000154 0.000000096 11 6 -0.000000056 -0.000000229 -0.000001420 12 6 0.000000131 -0.000000890 0.000001216 13 6 -0.000000071 0.000000509 0.000000017 14 6 -0.000000074 0.000000869 -0.000002469 15 6 0.000000151 -0.000000905 -0.000001420 16 6 -0.000000017 -0.000000499 -0.000000007 17 6 -0.000000289 0.000001763 0.000000270 18 6 -0.000000034 -0.000001104 -0.000001279 19 6 0.000000153 -0.000000213 -0.000000111 20 6 -0.000000256 0.000002157 0.000000346 21 6 0.000000421 -0.000001507 0.000003167 22 6 0.000000358 -0.000002559 -0.000001502 23 6 -0.000000295 0.000001144 0.000000000 24 6 0.000000062 -0.000000573 -0.000001057 25 6 0.000000012 0.000000685 0.000003995 26 6 0.000000292 -0.000001265 -0.000001308 27 6 -0.000000084 0.000000746 -0.000000619 28 6 0.000000043 -0.000000808 -0.000001071 29 6 -0.000000116 0.000001307 -0.000000135 30 6 -0.000000034 0.000000648 -0.000000681 31 6 -0.000000297 0.000001117 -0.000000214 32 1 0.000000116 -0.000001094 -0.000001738 33 1 0.000000141 -0.000001149 0.000001278 34 1 0.000000295 -0.000002072 0.000000743 35 1 -0.000000230 0.000001710 -0.000002108 36 1 -0.000000176 0.000001339 -0.000002416 37 1 -0.000000101 0.000000553 -0.000003420 38 1 -0.000000189 0.000001378 0.000001436 39 1 -0.000000321 0.000002596 0.000000510 40 1 0.000000119 -0.000001011 -0.000000369 41 1 -0.000000448 0.000003197 0.000000518 42 1 0.000000311 -0.000002276 0.000002745 43 1 0.000000400 -0.000003328 -0.000001692 44 1 -0.000000127 0.000001268 0.000004930 45 1 0.000000303 -0.000002264 -0.000001818 46 1 -0.000000203 0.000001312 -0.000000214 47 1 0.000000167 -0.000001296 -0.000001361 48 1 -0.000000327 0.000002316 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001366 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 0.000000054 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 55 57 95 101 102 120 130 DE= -3.87D-11 DEPred=-1.11D-10 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00123 0.00277 0.00288 0.00412 0.00441 Eigenvalues --- 0.00601 0.00984 0.01135 0.01501 0.01626 Eigenvalues --- 0.01720 0.01864 0.01952 0.02041 0.02077 Eigenvalues --- 0.02100 0.02141 0.02153 0.02188 0.02199 Eigenvalues --- 0.02205 0.02212 0.02222 0.02235 0.02257 Eigenvalues --- 0.02276 0.02282 0.02321 0.02351 0.02449 Eigenvalues --- 0.02531 0.02775 0.02882 0.03922 0.04361 Eigenvalues --- 0.04978 0.05238 0.05580 0.05617 0.05694 Eigenvalues --- 0.05707 0.05956 0.06494 0.06803 0.07231 Eigenvalues --- 0.07454 0.08247 0.08417 0.09309 0.12275 Eigenvalues --- 0.13029 0.14641 0.15157 0.15255 0.15777 Eigenvalues --- 0.15917 0.15982 0.15993 0.16003 0.16009 Eigenvalues --- 0.16035 0.16071 0.16135 0.16337 0.16424 Eigenvalues --- 0.17474 0.19422 0.20424 0.21245 0.21856 Eigenvalues --- 0.22316 0.22646 0.22769 0.23381 0.23864 Eigenvalues --- 0.24198 0.24300 0.24536 0.24934 0.24981 Eigenvalues --- 0.25142 0.25536 0.25851 0.26251 0.27569 Eigenvalues --- 0.28196 0.29735 0.29994 0.31433 0.32382 Eigenvalues --- 0.32864 0.33384 0.33860 0.34322 0.34531 Eigenvalues --- 0.34589 0.34662 0.34744 0.35157 0.35283 Eigenvalues --- 0.35437 0.35503 0.35537 0.35631 0.35691 Eigenvalues --- 0.35724 0.35904 0.36016 0.36187 0.36450 Eigenvalues --- 0.37065 0.39554 0.41926 0.42072 0.42629 Eigenvalues --- 0.43206 0.43733 0.44872 0.45854 0.46083 Eigenvalues --- 0.46670 0.47141 0.47570 0.47789 0.47910 Eigenvalues --- 0.48193 0.49482 0.50439 0.51046 0.51768 Eigenvalues --- 0.52558 0.53891 0.55158 0.55811 0.61598 Eigenvalues --- 0.63403 0.66477 1.28239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.39097247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83904 0.16096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 0.00000 1.89271 A36 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0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A68 2.15618 0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 -0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D3 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12241 -0.00000 0.00000 -0.00000 0.00000 3.12241 D5 -2.83763 0.00000 -0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 -0.00000 -0.00000 0.00000 0.00000 -0.75214 D7 1.36227 -0.00000 -0.00000 0.00000 0.00000 1.36228 D8 3.03666 0.00000 -0.00000 0.00001 0.00000 3.03667 D9 0.01063 0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D13 1.96927 -0.00000 -0.00000 0.00001 0.00001 1.96927 D14 -2.22896 0.00000 -0.00000 0.00001 0.00001 -2.22895 D15 -0.16453 0.00000 -0.00000 0.00001 0.00001 -0.16452 D16 -0.01686 -0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00001 -0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 -0.00001 -0.00001 0.11924 D20 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.14000 -0.00000 -0.00000 0.00000 0.00000 -3.14000 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91329 0.00000 -0.00000 0.00001 0.00000 -0.91328 D31 1.25624 0.00000 -0.00000 0.00000 0.00000 1.25624 D32 -2.98097 0.00000 -0.00000 0.00001 0.00000 -2.98096 D33 -2.98384 0.00000 -0.00000 0.00000 0.00000 -2.98384 D34 -0.81431 -0.00000 -0.00000 0.00000 0.00000 -0.81431 D35 1.23167 -0.00000 -0.00000 0.00000 0.00000 1.23167 D36 1.18259 0.00000 -0.00000 0.00001 0.00000 1.18259 D37 -2.93107 -0.00000 -0.00000 0.00000 0.00000 -2.93107 D38 -0.88509 -0.00000 -0.00000 0.00001 0.00000 -0.88509 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85045 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95725 0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 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0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12301 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.090858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710295 2.595255 2 9 0 -3.549844 -0.978295 1.772305 3 9 0 -6.993170 -0.952014 -1.392080 4 8 0 -0.814879 0.230144 -1.271319 5 7 0 -2.110136 2.017345 0.699281 6 7 0 1.553258 -1.056710 0.251085 7 7 0 -1.842845 2.724459 -0.423125 8 7 0 -3.649971 3.570778 0.627801 9 7 0 8.624565 1.003936 -1.667055 10 6 0 -1.512286 -0.225082 -0.138752 11 6 0 -0.879967 -1.585505 0.283922 12 6 0 -1.358452 0.815103 0.998589 13 6 0 -2.998291 -0.432512 -0.467531 14 6 0 -0.816986 -2.562760 -0.894363 15 6 0 0.486865 -1.414884 0.895933 16 6 0 -3.943201 -0.794343 0.490832 17 6 0 -3.470586 -0.256745 -1.768122 18 6 0 2.655290 -0.987976 1.077172 19 6 0 -5.286948 -0.974782 0.214072 20 6 0 -4.810321 -0.427831 -2.099027 21 6 0 -3.193824 2.528132 1.301930 22 6 0 2.412471 -1.306106 2.384752 23 6 0 -5.696807 -0.783867 -1.096175 24 6 0 3.949642 -0.574730 0.501314 25 6 0 -2.793084 3.643561 -0.419489 26 6 0 5.148112 -0.723054 1.210066 27 6 0 3.984009 -0.018855 -0.783188 28 6 0 6.352230 -0.316762 0.658009 29 6 0 5.183050 0.388905 -1.346206 30 6 0 6.372937 0.242726 -0.624816 31 6 0 7.618216 0.663539 -1.201752 32 1 0 -1.533991 -2.002959 1.054623 33 1 0 -0.303050 1.077073 1.095254 34 1 0 -1.721762 0.427216 1.949184 35 1 0 -0.154806 -2.176390 -1.669819 36 1 0 -1.811681 -2.712781 -1.320778 37 1 0 -0.436227 -3.529533 -0.556779 38 1 0 -1.005263 1.178606 -1.369850 39 1 0 -2.756040 0.015043 -2.535241 40 1 0 -5.984593 -1.252145 0.993804 41 1 0 -5.164879 -0.288994 -3.112986 42 1 0 -3.601901 2.117664 2.214154 43 1 0 3.096821 -1.312746 3.220015 44 1 0 -2.862602 4.390587 -1.196812 45 1 0 5.149713 -1.170776 2.197726 46 1 0 3.056730 0.090561 -1.332965 47 1 0 7.276198 -0.436222 1.212160 48 1 0 5.202028 0.821092 -2.340237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603172 4.266616 6.291531 0.000000 5 N 5.071035 3.492563 6.085632 2.958892 0.000000 6 N 2.560267 5.325590 8.703585 3.095445 4.803243 7 N 5.961653 4.630782 6.401654 2.828030 1.353237 8 N 7.154688 4.691906 5.975998 4.775379 2.188460 9 N 9.349836 12.805260 15.742141 9.479370 11.039037 10 C 3.851519 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116445 6.370365 2.391567 3.829669 12 C 3.661385 2.935493 6.370876 2.406269 1.449137 13 C 5.012188 2.370434 4.133248 2.419189 2.855183 14 C 3.922277 4.134025 6.402146 2.818229 5.018894 15 C 1.745967 4.153753 7.835827 3.016229 4.308512 16 C 5.231397 1.353050 3.587831 3.733784 3.362911 17 C 6.247527 3.614075 3.610181 2.745297 3.620827 18 C 2.535069 6.243957 9.959483 4.363634 5.646596 19 C 6.538401 2.333588 2.343382 4.863911 4.390944 20 C 7.394972 4.108410 2.353587 4.132988 4.593520 21 C 5.937402 3.555704 5.814133 4.190673 1.341071 22 C 1.716224 6.002645 10.141791 5.112994 5.860043 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982661 7.617124 11.111815 5.146913 6.593857 25 C 7.096594 5.170900 6.301267 4.036128 2.088695 26 C 4.708262 8.719846 12.419112 6.528639 7.775143 27 C 4.968189 8.013115 11.033585 4.830072 6.594120 28 C 6.082094 9.986509 13.516883 7.442370 8.778462 29 C 6.286818 9.373248 12.249919 6.000497 7.747670 30 C 6.761085 10.280986 13.441314 7.216843 8.767270 31 C 8.192489 11.673312 14.701662 8.444511 10.004377 32 H 2.777007 2.372482 6.074000 3.303616 4.076893 33 H 3.338405 3.901873 7.420360 2.565136 2.075202 34 H 3.336896 2.312711 6.391719 3.351554 2.059515 35 H 4.386462 4.980957 6.952659 2.527035 5.198400 36 H 4.789866 3.949280 5.472953 3.107550 5.152068 37 H 3.830246 4.650598 7.094704 3.845661 5.928533 38 H 5.213098 4.582603 6.355712 0.972386 2.491090 39 H 6.453391 4.491303 4.493917 2.326343 3.858567 40 H 6.945156 2.570810 2.607633 5.835573 5.078162 41 H 8.347629 5.191295 2.596876 4.752235 5.402225 42 H 5.814292 3.127763 5.824823 4.845487 2.128442 43 H 2.453390 6.810718 11.099976 6.152559 6.675028 44 H 8.044144 6.173561 6.755969 4.637672 3.129481 45 H 4.442691 8.712079 12.664288 7.040824 8.069378 46 H 4.894773 7.377803 10.104007 3.874615 5.876991 47 H 6.784171 10.854068 14.514234 8.489831 9.715261 48 H 7.107577 9.835957 12.359845 6.139623 8.008585 6 7 8 9 10 6 N 0.000000 7 N 5.126920 0.000000 8 N 6.973461 2.255306 0.000000 9 N 7.611104 10.680554 12.748305 0.000000 10 C 3.200177 2.981598 4.423331 10.324821 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541257 2.429310 3.603095 10.334502 1.548934 13 C 4.650014 3.362067 4.201283 11.772553 1.536012 14 C 3.032869 5.406398 6.925539 10.122315 2.553258 15 C 1.296654 4.929667 6.483991 8.868018 2.546135 16 C 5.507938 4.198664 4.377103 12.877850 2.574836 17 C 5.473221 3.653236 4.519133 12.161094 2.547703 18 C 1.378992 6.022150 7.793619 6.865183 4.407853 19 C 6.840797 5.094335 4.849019 14.176888 3.864532 20 C 6.812757 4.642359 4.977036 13.517867 3.841982 21 C 6.040708 2.199887 1.322737 12.280569 3.533175 22 C 2.313651 6.499026 7.976470 7.768111 4.789613 23 C 7.379227 5.254937 5.111219 14.443816 4.328870 24 C 2.457148 6.729944 8.657676 5.389705 5.510408 25 C 6.436840 1.322013 1.355127 11.785023 4.084809 26 C 3.735498 7.964053 9.807258 4.831774 6.813823 27 C 2.838206 6.450399 8.553012 4.833434 5.537787 28 C 4.872704 8.807788 10.731165 3.509084 7.905305 29 C 4.220963 7.461239 9.593919 3.510731 6.830991 30 C 5.068041 8.584798 10.635021 2.595290 7.914028 31 C 6.469445 9.714182 11.780125 1.159791 9.235025 32 H 3.327487 4.962621 5.977131 10.938245 2.141369 33 H 2.951530 2.718515 4.199876 9.345480 2.163476 34 H 3.976346 3.304518 3.917401 10.975257 2.197464 35 H 2.803754 5.331233 7.108107 9.337657 2.827458 36 H 4.066465 5.510928 6.830768 11.083732 2.770463 37 H 3.274989 6.411618 7.883261 10.192301 3.500292 38 H 3.764319 1.996871 4.087491 9.635996 1.934687 39 H 5.242358 3.554700 4.842232 11.456431 2.710672 40 H 7.576875 5.913978 5.370755 15.019906 4.726423 41 H 7.552464 5.229928 5.584467 13.925198 4.710795 42 H 6.364428 3.227649 2.151829 12.875971 3.923151 43 H 3.355993 7.346550 8.722820 7.733461 5.805876 44 H 7.160256 2.101066 2.149709 11.985221 4.924149 45 H 4.091077 8.422446 10.118372 5.633871 7.122899 46 H 2.466956 5.636582 7.806174 5.652137 4.733041 47 H 5.836156 9.788820 11.652412 3.490276 8.894211 48 H 4.853309 7.545089 9.732827 3.492902 7.143040 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896304 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849582 4.491622 17 C 3.561993 3.642068 1.394810 3.622534 4.909165 18 C 3.672102 4.400840 5.887073 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739868 4.801616 2.438290 4.685709 6.164759 21 C 4.828280 2.528849 3.454655 6.032433 5.409222 22 C 3.915571 4.543218 6.178594 4.770866 2.436467 23 C 5.074371 5.076028 2.792961 5.197869 6.527210 24 C 4.939033 5.509517 7.016598 5.349853 3.585025 25 C 5.612303 3.474089 4.081519 6.530613 6.170597 26 C 6.159489 6.689247 8.322417 6.587529 4.722767 27 C 5.220286 5.693162 7.001661 5.434461 4.122906 28 C 7.352165 7.800751 9.418730 7.671508 5.972017 29 C 6.581473 6.962108 8.269288 6.702009 5.507721 30 C 7.534776 7.920696 9.396840 7.722591 6.301285 31 C 8.915411 9.243649 10.698160 9.036379 7.718568 32 H 1.093615 2.824080 2.632001 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179844 2.621744 34 H 2.744587 1.089074 2.865164 4.224256 3.062793 35 H 2.166128 4.185474 3.545703 1.090457 2.752220 36 H 2.171153 4.246274 2.708449 1.092591 3.446978 37 H 2.164007 4.705904 4.020406 1.092515 2.726575 38 H 3.223503 2.422060 2.716991 3.776156 3.753186 39 H 3.745542 3.883466 2.129417 3.619044 4.932958 40 H 5.164521 5.067023 3.424223 5.655710 6.474245 41 H 5.619644 5.710776 3.422446 5.384837 7.020062 42 H 4.984794 2.864843 3.749557 6.270965 5.561889 43 H 4.950746 5.414049 7.177966 5.814510 3.496235 44 H 6.468160 4.457167 4.879810 7.254313 7.021538 45 H 6.339691 6.909259 8.604568 6.862954 4.847309 46 H 4.573959 5.045288 6.138881 4.715736 3.720020 47 H 8.288878 8.727462 10.410883 8.628976 6.866791 48 H 7.047594 7.361228 8.504339 7.054753 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793877 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501184 4.154198 6.828300 4.223152 4.787201 22 C 6.651571 7.277216 1.367456 8.006415 8.546600 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895905 7.766031 1.475713 9.249711 9.138945 25 C 4.674018 4.182130 7.305883 5.286762 4.844206 26 C 9.119998 9.130663 2.510380 10.485507 10.497983 27 C 8.066298 7.523143 2.483068 9.373312 8.901626 28 C 10.307858 10.118174 3.780686 11.666214 11.498528 29 C 9.384201 8.687940 3.762729 10.673095 10.054912 30 C 10.427986 9.922277 4.269928 11.753254 11.299921 31 C 11.775255 11.141330 5.705404 13.085562 12.508587 32 H 2.753708 3.842857 4.310543 3.981000 4.812575 33 H 4.137418 4.473397 3.607843 5.461303 5.725702 34 H 2.924686 4.164679 4.682068 4.205563 5.163170 35 H 4.574976 3.832636 4.105475 5.597481 4.991543 36 H 3.392007 2.997365 5.355273 4.177785 3.849482 37 H 4.569203 4.624481 4.322822 5.536285 5.579586 38 H 3.998267 2.880395 4.907305 5.047644 4.194140 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638274 7.077441 4.050054 5.152025 43 H 7.568295 8.314294 2.211832 8.912772 9.570694 44 H 5.558717 4.721624 8.034119 6.054357 5.274918 45 H 9.259389 9.532731 2.740657 10.625309 10.872734 46 H 7.287546 6.551018 2.670796 8.552499 7.921242 47 H 11.248266 11.153818 4.655689 12.614233 12.531879 48 H 9.708748 8.758041 4.630041 10.943869 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794285 8.840247 0.000000 24 C 7.829294 2.538729 9.780065 0.000000 25 C 2.089991 7.711081 5.337755 8.006636 0.000000 26 C 8.953578 3.033739 11.087593 1.400236 9.207898 27 C 7.896591 3.763322 9.716038 1.400044 7.711975 28 C 9.981744 4.413859 12.185017 2.421473 10.024068 29 C 9.042176 4.946637 10.945738 2.421408 8.664313 30 C 10.022891 5.209768 12.122491 2.794416 9.778742 31 C 11.253682 6.621352 13.393878 4.229915 10.857608 32 H 4.831873 4.222488 4.841606 5.693524 5.970052 33 H 3.241121 3.836196 6.112125 4.600718 3.883501 34 H 2.645705 4.503998 5.151884 5.938438 4.135604 35 H 6.340304 4.877279 5.742992 4.911785 6.511196 36 H 6.021303 5.792508 4.343427 6.409690 6.494502 37 H 6.910459 4.659540 5.958467 5.393169 7.551616 38 H 3.708022 5.652586 5.092816 5.579115 3.189905 39 H 4.607728 7.257084 3.370056 7.384759 4.200467 40 H 4.708909 8.511659 2.161045 9.969477 6.012576 41 H 5.595778 9.416786 2.143682 9.809143 5.324032 42 H 1.080353 6.922713 4.875017 8.198085 3.149385 43 H 7.616010 1.079835 9.810051 2.943349 8.514808 44 H 3.134033 8.550222 5.900662 8.599108 1.080329 45 H 9.170550 2.746960 11.342243 2.161771 9.649647 46 H 7.207902 4.023328 8.800290 2.145806 6.904967 47 H 10.881949 5.078141 13.181355 3.404477 10.986235 48 H 9.309656 5.884906 11.086396 3.404585 8.693528 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805353 6.145124 8.074221 7.523538 8.389465 33 H 5.741847 4.807127 6.813715 6.044137 6.944320 34 H 7.004612 6.341976 8.210358 7.650980 8.496097 35 H 6.207001 4.750881 7.156712 5.931119 7.039573 36 H 7.668305 6.413756 8.735328 7.651625 8.729683 37 H 6.494837 5.649302 7.607941 6.895913 7.784554 38 H 6.938033 5.164390 7.776956 6.238542 7.474542 39 H 8.777684 6.964130 9.657511 8.036338 9.329511 40 H 11.147369 10.200576 12.376789 11.527573 12.552415 41 H 11.190843 9.444738 12.118786 10.519538 11.815029 42 H 9.254221 8.431773 10.364976 9.635358 10.539095 43 H 2.931796 4.299638 4.260698 5.300787 5.285372 44 H 9.803771 8.154161 10.512498 8.987118 10.140370 45 H 1.084404 3.401711 2.132162 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257948 3.317147 0.000000 34 H 9.859992 2.596391 1.778836 0.000000 35 H 8.288797 3.058564 4.272309 4.725600 0.000000 36 H 10.016819 2.494692 4.740904 4.534348 1.776170 37 H 9.103401 2.476313 4.895689 4.856780 1.774556 38 H 8.640483 4.034845 2.565180 3.477634 3.474084 39 H 10.479691 4.295679 4.508388 4.620572 3.509666 40 H 13.911389 4.513899 6.141294 4.680249 6.475766 41 H 12.960233 5.787053 6.573644 6.163892 5.544892 42 H 11.818372 4.753977 3.635545 2.542193 6.738443 43 H 6.625764 5.158463 4.667437 5.278373 5.935439 44 H 11.123779 6.907358 4.773284 5.187207 7.119065 45 H 4.584177 6.831626 6.000075 7.059215 6.641317 46 H 4.599204 5.581946 4.261170 5.806877 3.945441 47 H 2.674588 8.949800 7.729730 9.069290 8.158052 48 H 2.675619 8.054458 6.494151 8.154332 6.174952 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811596 0.000000 39 H 3.131734 4.675453 2.403588 0.000000 40 H 4.990385 6.194770 6.024047 4.948079 0.000000 41 H 4.508956 6.276578 4.742865 2.495742 4.297129 42 H 6.247706 7.042044 4.524316 5.262438 4.303729 43 H 6.831712 5.626789 6.640842 8.315166 9.350496 44 H 7.181757 8.308142 3.714360 4.576913 6.810731 45 H 7.951016 6.659862 7.492057 9.290214 11.199501 46 H 5.617856 5.090019 4.205352 5.936284 9.431980 47 H 9.705052 8.495836 8.823663 10.718789 13.287663 48 H 7.919575 7.341565 6.292848 8.001162 11.855574 41 42 43 44 45 41 H 0.000000 42 H 6.050894 0.000000 43 H 10.459954 7.592913 0.000000 44 H 5.556138 4.165025 9.356873 0.000000 45 H 11.634947 9.349056 2.297737 10.327092 0.000000 46 H 8.420652 7.812078 4.764504 7.317598 4.293871 47 H 13.172279 11.218705 4.718789 11.484619 2.456186 48 H 10.454768 9.996636 6.316768 8.893085 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616464847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195024409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3699 253. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000300 -0.000002675 -0.000001840 2 9 0.000000221 -0.000001792 -0.000000406 3 9 -0.000000275 0.000001433 0.000000074 4 8 -0.000000113 0.000001306 0.000000445 5 7 0.000000149 -0.000000601 0.000002462 6 7 0.000000091 -0.000000263 -0.000001145 7 7 0.000000045 0.000000450 0.000003065 8 7 0.000000151 -0.000000657 0.000004274 9 7 -0.000000341 0.000001594 -0.000000008 10 6 -0.000000069 0.000000042 0.000000083 11 6 0.000000020 -0.000000239 -0.000001404 12 6 0.000000194 -0.000001122 0.000001070 13 6 -0.000000117 0.000000498 -0.000000016 14 6 -0.000000146 0.000000843 -0.000002425 15 6 0.000000103 -0.000000930 -0.000001339 16 6 0.000000113 -0.000000502 -0.000000149 17 6 -0.000000171 0.000001818 0.000000414 18 6 0.000000121 -0.000001199 -0.000001354 19 6 -0.000000004 -0.000000183 -0.000000181 20 6 -0.000000369 0.000002118 0.000000333 21 6 0.000000121 -0.000001376 0.000003057 22 6 0.000000355 -0.000002410 -0.000001556 23 6 -0.000000019 0.000001164 0.000000091 24 6 0.000000088 -0.000000555 -0.000001031 25 6 -0.000000085 0.000000314 0.000004281 26 6 0.000000138 -0.000001347 -0.000001421 27 6 -0.000000171 0.000000798 -0.000000404 28 6 0.000000044 -0.000000834 -0.000001005 29 6 -0.000000313 0.000001361 -0.000000245 30 6 -0.000000164 0.000000534 -0.000000451 31 6 0.000000204 0.000001254 -0.000000501 32 1 0.000000150 -0.000001089 -0.000001725 33 1 0.000000189 -0.000001142 0.000001237 34 1 0.000000265 -0.000001994 0.000000777 35 1 -0.000000240 0.000001677 -0.000002102 36 1 -0.000000188 0.000001331 -0.000002414 37 1 -0.000000096 0.000000544 -0.000003460 38 1 -0.000000194 0.000001394 0.000001436 39 1 -0.000000357 0.000002544 0.000000490 40 1 0.000000136 -0.000000985 -0.000000339 41 1 -0.000000426 0.000003176 0.000000512 42 1 0.000000308 -0.000002208 0.000002764 43 1 0.000000457 -0.000003320 -0.000001677 44 1 -0.000000141 0.000001202 0.000004992 45 1 0.000000309 -0.000002378 -0.000001843 46 1 -0.000000172 0.000001363 -0.000000222 47 1 0.000000214 -0.000001366 -0.000001386 48 1 -0.000000313 0.000002408 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000081 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 55 57 65 95 101 102 120 131 DE= 1.68D-11 DEPred=-6.09D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00277 0.00335 0.00416 0.00454 Eigenvalues --- 0.00600 0.00974 0.01122 0.01436 0.01579 Eigenvalues --- 0.01714 0.01845 0.01936 0.02042 0.02080 Eigenvalues --- 0.02099 0.02132 0.02153 0.02188 0.02197 Eigenvalues --- 0.02208 0.02212 0.02222 0.02235 0.02256 Eigenvalues --- 0.02276 0.02282 0.02314 0.02355 0.02438 Eigenvalues --- 0.02529 0.02771 0.02837 0.03903 0.04376 Eigenvalues --- 0.04971 0.05191 0.05556 0.05589 0.05661 Eigenvalues --- 0.05693 0.05993 0.06425 0.06710 0.07034 Eigenvalues --- 0.07444 0.08208 0.08367 0.09319 0.12224 Eigenvalues --- 0.13084 0.13933 0.15112 0.15253 0.15768 Eigenvalues --- 0.15923 0.15959 0.15992 0.16003 0.16009 Eigenvalues --- 0.16032 0.16074 0.16116 0.16336 0.16390 Eigenvalues --- 0.17388 0.19265 0.19449 0.20964 0.21846 Eigenvalues --- 0.22181 0.22550 0.22765 0.23397 0.23843 Eigenvalues --- 0.24168 0.24290 0.24485 0.24879 0.24976 Eigenvalues --- 0.25155 0.25536 0.25797 0.26291 0.27442 Eigenvalues --- 0.27997 0.29556 0.29642 0.31451 0.32333 Eigenvalues --- 0.32662 0.33336 0.33915 0.34374 0.34519 Eigenvalues --- 0.34596 0.34639 0.34735 0.35013 0.35239 Eigenvalues --- 0.35431 0.35498 0.35515 0.35620 0.35676 Eigenvalues --- 0.35724 0.35846 0.35999 0.36076 0.36336 Eigenvalues --- 0.37190 0.39568 0.41948 0.42061 0.42634 Eigenvalues --- 0.43233 0.43698 0.44557 0.45841 0.46130 Eigenvalues --- 0.46650 0.46666 0.47337 0.47689 0.47888 Eigenvalues --- 0.48136 0.49099 0.49569 0.50992 0.51935 Eigenvalues --- 0.52673 0.53772 0.55137 0.55861 0.61566 Eigenvalues --- 0.63693 0.67094 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.11120082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59649693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008994 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 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 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2.11144 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 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D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000581 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.144308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710347 2.595255 2 9 0 -3.549835 -0.978231 1.772331 3 9 0 -6.993181 -0.952008 -1.392034 4 8 0 -0.814880 0.230099 -1.271346 5 7 0 -2.110102 2.017353 0.699231 6 7 0 1.553249 -1.056708 0.251095 7 7 0 -1.842818 2.724441 -0.423194 8 7 0 -3.649937 3.570787 0.627724 9 7 0 8.624538 1.004028 -1.667014 10 6 0 -1.512281 -0.225096 -0.138762 11 6 0 -0.879974 -1.585516 0.283935 12 6 0 -1.358425 0.815111 0.998556 13 6 0 -2.998291 -0.432519 -0.467525 14 6 0 -0.817001 -2.562794 -0.894332 15 6 0 0.486860 -1.414898 0.895943 16 6 0 -3.943198 -0.794312 0.490854 17 6 0 -3.470593 -0.256786 -1.768118 18 6 0 2.655286 -0.987994 1.077176 19 6 0 -5.286949 -0.974745 0.214109 20 6 0 -4.810332 -0.427868 -2.099010 21 6 0 -3.193787 2.528156 1.301874 22 6 0 2.412476 -1.306153 2.384751 23 6 0 -5.696814 -0.783865 -1.096141 24 6 0 3.949632 -0.574728 0.501323 25 6 0 -2.793056 3.643544 -0.419573 26 6 0 5.148121 -0.723188 1.210014 27 6 0 3.983975 -0.018696 -0.783111 28 6 0 6.352235 -0.316873 0.657966 29 6 0 5.183011 0.389088 -1.346121 30 6 0 6.372918 0.242775 -0.624790 31 6 0 7.618193 0.663611 -1.201718 32 1 0 -1.534001 -2.002951 1.054643 33 1 0 -0.303020 1.077073 1.095203 34 1 0 -1.721729 0.427247 1.949163 35 1 0 -0.154816 -2.176444 -1.669794 36 1 0 -1.811697 -2.712812 -1.320746 37 1 0 -0.436253 -3.529564 -0.556730 38 1 0 -1.005260 1.178560 -1.369896 39 1 0 -2.756048 0.014972 -2.535249 40 1 0 -5.984593 -1.252078 0.993853 41 1 0 -5.164894 -0.289058 -3.112971 42 1 0 -3.601858 2.117710 2.214110 43 1 0 3.096833 -1.312804 3.220009 44 1 0 -2.862577 4.390552 -1.196913 45 1 0 5.149737 -1.171039 2.197617 46 1 0 3.056680 0.090822 -1.332842 47 1 0 7.276219 -0.436439 1.212067 48 1 0 5.201971 0.821399 -2.340098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603200 4.266615 6.291530 0.000000 5 N 5.071083 3.492549 6.085635 2.958893 0.000000 6 N 2.560267 5.325578 8.703580 3.095437 4.803209 7 N 5.961704 4.630768 6.401653 2.828031 1.353237 8 N 7.154736 4.691877 5.975984 4.775375 2.188461 9 N 9.349831 12.805226 15.742136 9.479353 11.038951 10 C 3.851542 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116452 6.370362 2.391568 3.829667 12 C 3.661429 2.935487 6.370879 2.406269 1.449137 13 C 5.012201 2.370433 4.133248 2.419188 2.855183 14 C 3.922255 4.134043 6.402151 2.818226 5.018894 15 C 1.745966 4.153751 7.835823 3.016236 4.308510 16 C 5.231406 1.353049 3.587831 3.733784 3.362904 17 C 6.247536 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243946 9.959478 4.363640 5.646581 19 C 6.538404 2.333588 2.343382 4.863910 4.390940 20 C 7.394976 4.108410 2.353587 4.132987 4.593528 21 C 5.937447 3.555678 5.814128 4.190670 1.341071 22 C 1.716224 6.002644 10.141790 5.113017 5.860067 23 C 7.493173 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617105 11.111809 5.146910 6.593818 25 C 7.096645 5.170877 6.301257 4.036125 2.088695 26 C 4.708263 8.719845 12.419108 6.528651 7.775170 27 C 4.968182 8.013069 11.033577 4.830039 6.593983 28 C 6.082093 9.986501 13.516880 7.442376 8.778466 29 C 6.286812 9.373201 12.249910 6.000464 7.747529 30 C 6.761081 10.280956 13.441309 7.216830 8.767199 31 C 8.192485 11.673280 14.701657 8.444496 10.004297 32 H 2.777003 2.372491 6.073990 3.303615 4.076893 33 H 3.338464 3.901870 7.420362 2.565135 2.075203 34 H 3.336932 2.312706 6.391725 3.351554 2.059515 35 H 4.386443 4.980973 6.952670 2.527033 5.198400 36 H 4.789848 3.949306 5.472960 3.107541 5.152069 37 H 3.830206 4.650615 7.094705 3.845660 5.928532 38 H 5.213138 4.582597 6.355708 0.972386 2.491091 39 H 6.453400 4.491302 4.493918 2.326341 3.858580 40 H 6.945158 2.570810 2.607632 5.835572 5.078155 41 H 8.347632 5.191295 2.596876 4.752234 5.402237 42 H 5.814332 3.127735 5.824819 4.845485 2.128442 43 H 2.453393 6.810720 11.099977 6.152586 6.675061 44 H 8.044196 6.173537 6.755954 4.637669 3.129481 45 H 4.442694 8.712095 12.664282 7.040849 8.069465 46 H 4.894764 7.377738 10.103995 3.874553 5.876775 47 H 6.784173 10.854072 14.514232 8.489847 9.715303 48 H 7.107569 9.835896 12.359836 6.139574 8.008385 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973428 2.255307 0.000000 9 N 7.611105 10.680471 12.748208 0.000000 10 C 3.200163 2.981597 4.423325 10.324796 0.000000 11 C 2.490239 4.472452 5.863305 10.042295 1.558598 12 C 3.541222 2.429310 3.603094 10.334433 1.548934 13 C 4.650004 3.362064 4.201270 11.772536 1.536012 14 C 3.032883 5.406396 6.925532 10.122348 2.553259 15 C 1.296654 4.929670 6.483987 8.868018 2.546136 16 C 5.507928 4.198655 4.377080 12.877827 2.574837 17 C 5.473215 3.653242 4.519130 12.161088 2.547703 18 C 1.378991 6.022144 7.793608 6.865181 4.407849 19 C 6.840789 5.094327 4.848995 14.176870 3.864532 20 C 6.812752 4.642364 4.977031 13.517865 3.841982 21 C 6.040673 2.199887 1.322737 12.280475 3.533170 22 C 2.313651 6.499059 7.976499 7.768105 4.789627 23 C 7.379221 5.254935 5.111204 14.443808 4.328870 24 C 2.457148 6.729913 8.657640 5.389703 5.510395 25 C 6.436811 1.322013 1.355127 11.784932 4.084803 26 C 3.735488 7.964091 9.807299 4.831774 6.813828 27 C 2.838218 6.450260 8.552862 4.833433 5.537745 28 C 4.872697 8.807803 10.731182 3.509084 7.905303 29 C 4.220971 7.461095 9.593760 3.510731 6.830950 30 C 5.068041 8.584732 10.634946 2.595290 7.914006 31 C 6.469445 9.714106 11.780038 1.159791 9.235001 32 H 3.327488 4.962621 5.977123 10.938248 2.141368 33 H 2.951486 2.718516 4.199881 9.345398 2.163476 34 H 3.976309 3.304518 3.917401 10.975183 2.197465 35 H 2.803767 5.331232 7.108103 9.337691 2.827460 36 H 4.066476 5.510924 6.830760 11.083764 2.770463 37 H 3.275013 6.411617 7.883253 10.192356 3.500291 38 H 3.764306 1.996871 4.087487 9.635961 1.934686 39 H 5.242351 3.554713 4.842237 11.456431 2.710671 40 H 7.576867 5.913968 5.370726 15.019885 4.726424 41 H 7.552461 5.229938 5.584469 13.925204 4.710794 42 H 6.364392 3.227649 2.151829 12.875876 3.923147 43 H 3.355993 7.346593 8.722861 7.733449 5.805892 44 H 7.160230 2.101066 2.149709 11.985131 4.924143 45 H 4.091057 8.422544 10.118485 5.633873 7.122918 46 H 2.466979 5.636354 7.805939 5.652138 4.732973 47 H 5.836145 9.788875 11.652476 3.490275 8.894219 48 H 4.853323 7.544875 9.732593 3.492902 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528860 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849595 4.491619 17 C 3.561988 3.642073 1.394810 3.622530 4.909163 18 C 3.672101 4.400823 5.887069 4.292274 2.217467 19 C 4.449646 4.387738 2.448794 4.871445 5.830567 20 C 4.739862 4.801622 2.438290 4.685706 6.164756 21 C 4.828273 2.528848 3.454647 6.032429 5.409216 22 C 3.915571 4.543236 6.178601 4.770855 2.436467 23 C 5.074368 5.076032 2.792961 5.197874 6.527207 24 C 4.939033 5.509480 7.016589 5.349865 3.585024 25 C 5.612298 3.474088 4.081509 6.530607 6.170598 26 C 6.159478 6.689262 8.322419 6.587497 4.722760 27 C 5.220298 5.693049 7.001634 5.434535 4.122913 28 C 7.352156 7.800748 9.418728 7.671489 5.972011 29 C 6.581484 6.961996 8.269260 6.702079 5.507726 30 C 7.534777 7.920637 9.396824 7.722616 6.301284 31 C 8.915413 9.243584 10.698144 9.036409 7.718568 32 H 1.093615 2.824084 2.631995 2.150818 2.110657 33 H 2.842607 1.091717 3.462004 4.179839 2.621743 34 H 2.744585 1.089074 2.865168 4.224256 3.062782 35 H 2.166128 4.185471 3.545712 1.090457 2.752219 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223503 2.422062 2.716988 3.776153 3.753195 39 H 3.745533 3.883471 2.129417 3.619031 4.932957 40 H 5.164523 5.067023 3.424223 5.655725 6.474242 41 H 5.619636 5.710783 3.422446 5.384831 7.020059 42 H 4.984788 2.864843 3.749550 6.270961 5.561879 43 H 4.950746 5.414075 7.177976 5.814497 3.496235 44 H 6.468154 4.457166 4.879799 7.254306 7.021540 45 H 6.339668 6.909321 8.604578 6.862878 4.847292 46 H 4.573983 5.045113 6.138838 4.715864 3.720033 47 H 8.288865 8.727488 10.410888 8.628935 6.866783 48 H 7.047613 7.361076 8.504301 7.054858 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501166 4.154199 6.828283 4.223136 4.787203 22 C 6.651573 7.277224 1.367455 8.006414 8.546605 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249700 9.138943 25 C 4.674000 4.182129 7.305877 5.286743 4.844204 26 C 9.119997 9.130665 2.510378 10.485504 10.497983 27 C 8.066266 7.523131 2.483067 9.373287 8.901620 28 C 10.307853 10.118174 3.780685 11.666208 11.498528 29 C 9.384168 8.687928 3.762728 10.673070 10.054907 30 C 10.427966 9.922271 4.269926 11.753238 11.299919 31 C 11.775233 11.141325 5.705402 13.085545 12.508585 32 H 2.753706 3.842846 4.310542 3.980995 4.812563 33 H 4.137417 4.473399 3.607825 5.461304 5.725706 34 H 2.924688 4.164685 4.682043 4.205567 5.163177 35 H 4.574990 3.832640 4.105476 5.597495 4.991549 36 H 3.392025 2.997356 5.355274 4.177802 3.849477 37 H 4.569212 4.624474 4.322827 5.536293 5.579580 38 H 3.998262 2.880393 4.907312 5.047639 4.194138 39 H 3.349862 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083096 42 H 3.400882 4.638276 7.077419 4.050039 5.152028 43 H 7.568300 8.314305 2.211831 8.912773 9.570701 44 H 5.558697 4.721621 8.034118 6.054335 5.274912 45 H 9.259398 9.532733 2.740654 10.625312 10.872731 46 H 7.287498 6.550999 2.670796 8.552464 7.921233 47 H 11.248269 11.153822 4.655688 12.614233 12.531880 48 H 9.708704 8.758025 4.630040 10.943836 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794278 8.840248 0.000000 24 C 7.829253 2.538727 9.780059 0.000000 25 C 2.089990 7.711116 5.337743 8.006605 0.000000 26 C 8.953608 3.033746 11.087590 1.400236 9.207943 27 C 7.896447 3.763311 9.716025 1.400044 7.711830 28 C 9.981750 4.413861 12.185014 2.421472 10.024089 29 C 9.042026 4.946627 10.945725 2.421408 8.664158 30 C 10.022816 5.209762 12.122483 2.794415 9.778672 31 C 11.253595 6.621346 13.393870 4.229914 10.857526 32 H 4.831867 4.222487 4.841596 5.693525 5.970046 33 H 3.241124 3.836225 6.112127 4.600673 3.883504 34 H 2.645705 4.504005 5.151890 5.938395 4.135604 35 H 6.340301 4.877267 5.743004 4.911797 6.511193 36 H 6.021300 5.792498 4.343434 6.409700 6.494494 37 H 6.910453 4.659519 5.958467 5.393192 7.551610 38 H 3.708020 5.652618 5.092812 5.579107 3.189902 39 H 4.607735 7.257094 3.370056 7.384759 4.200475 40 H 4.708889 8.511656 2.161045 9.969464 6.012553 41 H 5.595785 9.416791 2.143682 9.809144 5.324036 42 H 1.080353 6.922728 4.875012 8.198040 3.149384 43 H 7.616043 1.079835 9.810054 2.943344 8.514854 44 H 3.134032 8.550261 5.900647 8.599082 1.080329 45 H 9.170648 2.746976 11.342241 2.161770 9.649760 46 H 7.207681 4.023312 8.800271 2.145806 6.904731 47 H 10.881999 5.078148 13.181355 3.404476 10.986302 48 H 9.309443 5.884893 11.086380 3.404585 8.693295 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805343 6.145134 8.074214 7.523548 8.389467 33 H 5.741869 4.806984 6.813713 6.043998 6.944247 34 H 7.004618 6.341864 8.210347 7.650868 8.496032 35 H 6.206964 4.750966 7.156689 5.931199 7.039600 36 H 7.668274 6.413823 8.735309 7.651691 8.729706 37 H 6.494795 5.649411 7.607919 6.896020 7.784598 38 H 6.938060 5.164320 7.776971 6.238471 7.474515 39 H 8.777686 6.964124 9.657513 8.036332 9.329510 40 H 11.147366 10.200548 12.376783 11.527544 12.552397 41 H 11.190842 9.444741 12.118787 10.519542 11.815032 42 H 9.254245 8.431632 10.364977 9.635211 10.539017 43 H 2.931810 4.299617 4.260702 5.300766 5.285361 44 H 9.803822 8.154016 10.512526 8.986961 10.140303 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257870 3.317154 0.000000 34 H 9.859922 2.596395 1.778836 0.000000 35 H 8.288829 3.058564 4.272300 4.725597 0.000000 36 H 10.016848 2.494693 4.740901 4.534354 1.776170 37 H 9.103451 2.476312 4.895685 4.856778 1.774556 38 H 8.640451 4.034845 2.565180 3.477635 3.474082 39 H 10.479691 4.295665 4.508391 4.620578 3.509661 40 H 13.911369 4.513898 6.141294 4.680252 6.475783 41 H 12.960238 5.787039 6.573648 6.163901 5.544895 42 H 11.818284 4.753971 3.635548 2.542193 6.738440 43 H 6.625752 5.158462 4.667474 5.278386 5.935425 44 H 11.123698 6.907351 4.773287 5.187207 7.119060 45 H 4.584179 6.831605 6.000157 7.059270 6.641235 46 H 4.599205 5.581964 4.260948 5.806714 3.945598 47 H 2.674587 8.949789 7.729763 9.069307 8.158004 48 H 2.675619 8.054474 6.493965 8.154185 6.175074 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131713 4.675438 2.403590 0.000000 40 H 4.990408 6.194782 6.024041 4.948079 0.000000 41 H 4.508945 6.276567 4.742865 2.495743 4.297129 42 H 6.247706 7.042039 4.524315 5.262444 4.303710 43 H 6.831701 5.626764 6.640880 8.315179 9.350495 44 H 7.181745 8.308135 3.714356 4.576919 6.810705 45 H 7.950944 6.659756 7.492113 9.290214 11.199505 46 H 5.617972 5.090198 4.205223 5.936273 9.431941 47 H 9.705011 8.495780 8.823698 10.718793 13.287664 48 H 7.919676 7.341719 6.292739 8.001154 11.855536 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459962 7.592938 0.000000 44 H 5.556139 4.165025 9.356925 0.000000 45 H 11.634941 9.349148 2.297781 10.327212 0.000000 46 H 8.420656 7.811867 4.764476 7.317360 4.293870 47 H 13.172280 11.218749 4.718804 11.484695 2.456190 48 H 10.454775 9.996431 6.316741 8.892843 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628127 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629807877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208366831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 764. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000359 -0.000002717 -0.000001679 2 9 0.000000289 -0.000001838 -0.000000284 3 9 -0.000000225 0.000001468 0.000000066 4 8 -0.000000226 0.000001333 0.000000485 5 7 -0.000000095 -0.000000602 0.000002284 6 7 -0.000000135 -0.000000329 -0.000001100 7 7 -0.000000086 0.000000421 0.000003128 8 7 0.000000316 -0.000000670 0.000004281 9 7 -0.000000272 0.000001577 -0.000000029 10 6 0.000000037 0.000000155 -0.000000055 11 6 0.000000074 -0.000000324 -0.000001400 12 6 0.000000236 -0.000001083 0.000001078 13 6 -0.000000088 0.000000418 0.000000319 14 6 -0.000000182 0.000000929 -0.000002324 15 6 0.000000180 -0.000000947 -0.000001650 16 6 0.000000204 -0.000000420 -0.000000417 17 6 -0.000000299 0.000001848 0.000000223 18 6 0.000000387 -0.000001106 -0.000001154 19 6 -0.000000188 -0.000000212 -0.000000331 20 6 -0.000000243 0.000002162 0.000000309 21 6 0.000000110 -0.000001346 0.000003279 22 6 0.000000287 -0.000002432 -0.000001684 23 6 -0.000000101 0.000001067 0.000000277 24 6 0.000000014 -0.000000566 -0.000001066 25 6 0.000000081 0.000000371 0.000004118 26 6 0.000000072 -0.000001304 -0.000001454 27 6 -0.000000102 0.000000740 -0.000000315 28 6 0.000000085 -0.000000603 -0.000001254 29 6 -0.000000146 0.000001269 -0.000000219 30 6 -0.000000096 0.000000474 -0.000000398 31 6 -0.000000062 0.000001238 -0.000000371 32 1 0.000000121 -0.000001106 -0.000001712 33 1 0.000000178 -0.000001134 0.000001242 34 1 0.000000235 -0.000002013 0.000000783 35 1 -0.000000247 0.000001678 -0.000002097 36 1 -0.000000222 0.000001326 -0.000002443 37 1 -0.000000080 0.000000522 -0.000003480 38 1 -0.000000125 0.000001408 0.000001430 39 1 -0.000000353 0.000002595 0.000000488 40 1 0.000000180 -0.000000995 -0.000000342 41 1 -0.000000426 0.000003198 0.000000535 42 1 0.000000286 -0.000002312 0.000002783 43 1 0.000000453 -0.000003332 -0.000001678 44 1 -0.000000146 0.000001230 0.000005006 45 1 0.000000293 -0.000002315 -0.000001763 46 1 -0.000000198 0.000001270 -0.000000278 47 1 0.000000158 -0.000001289 -0.000001351 48 1 -0.000000294 0.000002295 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001368 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 0.000000059 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 57 65 95 101 102 120 132 DE= 1.00D-11 DEPred=-1.14D-10 R=-8.74D-02 Trust test=-8.74D-02 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00272 0.00278 0.00400 0.00441 Eigenvalues --- 0.00600 0.00977 0.01126 0.01486 0.01596 Eigenvalues --- 0.01722 0.01851 0.01944 0.02043 0.02088 Eigenvalues --- 0.02099 0.02140 0.02153 0.02188 0.02198 Eigenvalues --- 0.02207 0.02213 0.02222 0.02235 0.02257 Eigenvalues --- 0.02276 0.02282 0.02313 0.02358 0.02446 Eigenvalues --- 0.02530 0.02773 0.02855 0.03912 0.04386 Eigenvalues --- 0.04983 0.05213 0.05573 0.05595 0.05674 Eigenvalues --- 0.05693 0.05977 0.06468 0.06789 0.07105 Eigenvalues --- 0.07566 0.08222 0.08458 0.09318 0.12224 Eigenvalues --- 0.13086 0.14010 0.15130 0.15291 0.15774 Eigenvalues --- 0.15921 0.15973 0.15992 0.16003 0.16009 Eigenvalues --- 0.16030 0.16067 0.16124 0.16370 0.16398 Eigenvalues --- 0.17432 0.19303 0.19652 0.21165 0.21849 Eigenvalues --- 0.22203 0.22564 0.22775 0.23355 0.23834 Eigenvalues --- 0.24180 0.24296 0.24473 0.24868 0.24973 Eigenvalues --- 0.25154 0.25530 0.25839 0.26291 0.27446 Eigenvalues --- 0.28014 0.29597 0.29636 0.31456 0.32403 Eigenvalues --- 0.32629 0.33273 0.33912 0.34367 0.34510 Eigenvalues --- 0.34603 0.34647 0.34732 0.34996 0.35277 Eigenvalues --- 0.35413 0.35502 0.35523 0.35618 0.35671 Eigenvalues --- 0.35724 0.35837 0.35996 0.36082 0.36363 Eigenvalues --- 0.37246 0.39426 0.41981 0.42098 0.42703 Eigenvalues --- 0.43151 0.43683 0.44490 0.45853 0.46026 Eigenvalues --- 0.46495 0.46651 0.47308 0.47656 0.47884 Eigenvalues --- 0.48136 0.49052 0.49557 0.51009 0.51901 Eigenvalues --- 0.52558 0.53754 0.55079 0.55857 0.61430 Eigenvalues --- 0.63670 0.66603 1.28227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.96549410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72837 0.27163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 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 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.174655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710337 2.595254 2 9 0 -3.549836 -0.978250 1.772324 3 9 0 -6.993181 -0.952004 -1.392042 4 8 0 -0.814880 0.230105 -1.271341 5 7 0 -2.110106 2.017348 0.699242 6 7 0 1.553250 -1.056712 0.251091 7 7 0 -1.842818 2.724443 -0.423178 8 7 0 -3.649932 3.570790 0.627746 9 7 0 8.624541 1.004014 -1.667022 10 6 0 -1.512282 -0.225097 -0.138762 11 6 0 -0.879973 -1.585518 0.283930 12 6 0 -1.358430 0.815105 0.998562 13 6 0 -2.998291 -0.432519 -0.467527 14 6 0 -0.817000 -2.562791 -0.894341 15 6 0 0.486861 -1.414899 0.895938 16 6 0 -3.943199 -0.794321 0.490848 17 6 0 -3.470593 -0.256776 -1.768119 18 6 0 2.655285 -0.987991 1.077175 19 6 0 -5.286950 -0.974753 0.214101 20 6 0 -4.810331 -0.427857 -2.099014 21 6 0 -3.193788 2.528151 1.301889 22 6 0 2.412472 -1.306142 2.384751 23 6 0 -5.696814 -0.783862 -1.096148 24 6 0 3.949632 -0.574727 0.501321 25 6 0 -2.793051 3.643551 -0.419550 26 6 0 5.148116 -0.723147 1.210030 27 6 0 3.983981 -0.018739 -0.783132 28 6 0 6.352230 -0.316835 0.657980 29 6 0 5.183018 0.389041 -1.346143 30 6 0 6.372919 0.242768 -0.624795 31 6 0 7.618195 0.663601 -1.201725 32 1 0 -1.534000 -2.002957 1.054637 33 1 0 -0.303025 1.077066 1.095214 34 1 0 -1.721736 0.427235 1.949166 35 1 0 -0.154817 -2.176437 -1.669803 36 1 0 -1.811696 -2.712810 -1.320754 37 1 0 -0.436249 -3.529561 -0.556744 38 1 0 -1.005258 1.178567 -1.369886 39 1 0 -2.756048 0.014989 -2.535248 40 1 0 -5.984593 -1.252092 0.993843 41 1 0 -5.164893 -0.289038 -3.112973 42 1 0 -3.601861 2.117701 2.214122 43 1 0 3.096827 -1.312788 3.220010 44 1 0 -2.862569 4.390565 -1.196885 45 1 0 5.149728 -1.170963 2.197648 46 1 0 3.056691 0.090748 -1.332876 47 1 0 7.276209 -0.436370 1.212096 48 1 0 5.201983 0.821317 -2.340135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603193 4.266615 6.291531 0.000000 5 N 5.071067 3.492554 6.085634 2.958893 0.000000 6 N 2.560267 5.325579 8.703581 3.095438 4.803213 7 N 5.961688 4.630774 6.401656 2.828030 1.353237 8 N 7.154720 4.691891 5.975996 4.775378 2.188461 9 N 9.349833 12.805231 15.742137 9.479355 11.038962 10 C 3.851535 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370364 2.391568 3.829668 12 C 3.661415 2.935488 6.370878 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855184 14 C 3.922261 4.134038 6.402152 2.818227 5.018895 15 C 1.745966 4.153750 7.835825 3.016234 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362907 17 C 6.247534 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243946 9.959479 4.363637 5.646578 19 C 6.538402 2.333588 2.343382 4.863911 4.390942 20 C 7.394975 4.108410 2.353587 4.132988 4.593526 21 C 5.937432 3.555689 5.814132 4.190672 1.341071 22 C 1.716224 6.002641 10.141789 5.113009 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982659 7.617106 11.111810 5.146908 6.593819 25 C 7.096628 5.170888 6.301266 4.036127 2.088695 26 C 4.708263 8.719841 12.419108 6.528645 7.775153 27 C 4.968184 8.013078 11.033578 4.830045 6.594010 28 C 6.082093 9.986499 13.516880 7.442371 8.778453 29 C 6.286814 9.373210 12.249911 6.000469 7.747557 30 C 6.761082 10.280960 13.441309 7.216830 8.767207 31 C 8.192486 11.673285 14.701657 8.444496 10.004306 32 H 2.777004 2.372487 6.073993 3.303615 4.076893 33 H 3.338445 3.901870 7.420361 2.565136 2.075203 34 H 3.336921 2.312706 6.391721 3.351554 2.059514 35 H 4.386449 4.980968 6.952669 2.527033 5.198399 36 H 4.789853 3.949299 5.472961 3.107545 5.152070 37 H 3.830217 4.650610 7.094708 3.845661 5.928533 38 H 5.213126 4.582600 6.355710 0.972386 2.491090 39 H 6.453398 4.491303 4.493917 2.326342 3.858576 40 H 6.945155 2.570809 2.607633 5.835572 5.078157 41 H 8.347631 5.191295 2.596876 4.752234 5.402233 42 H 5.814319 3.127747 5.824823 4.845486 2.128442 43 H 2.453392 6.810715 11.099975 6.152577 6.675045 44 H 8.044179 6.173549 6.755967 4.637671 3.129481 45 H 4.442693 8.712087 12.664283 7.040840 8.069432 46 H 4.894766 7.377752 10.103997 3.874566 5.876825 47 H 6.784173 10.854067 14.514231 8.489839 9.715280 48 H 7.107571 9.835909 12.359837 6.139583 8.008429 6 7 8 9 10 6 N 0.000000 7 N 5.126894 0.000000 8 N 6.973432 2.255307 0.000000 9 N 7.611105 10.680479 12.748215 0.000000 10 C 3.200165 2.981598 4.423329 10.324799 0.000000 11 C 2.490239 4.472453 5.863310 10.042295 1.558599 12 C 3.541227 2.429310 3.603095 10.334444 1.548933 13 C 4.650006 3.362067 4.201279 11.772538 1.536012 14 C 3.032882 5.406398 6.925538 10.122343 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507929 4.198659 4.377093 12.877830 2.574836 17 C 5.473217 3.653242 4.519137 12.161088 2.547703 18 C 1.378992 6.022138 7.793602 6.865181 4.407848 19 C 6.840790 5.094332 4.849010 14.176872 3.864532 20 C 6.812754 4.642365 4.977040 13.517865 3.841982 21 C 6.040678 2.199888 1.322737 12.280485 3.533173 22 C 2.313651 6.499044 7.976483 7.768107 4.789621 23 C 7.379222 5.254938 5.111217 14.443809 4.328870 24 C 2.457147 6.729911 8.657637 5.389704 5.510395 25 C 6.436814 1.322013 1.355127 11.784938 4.084807 26 C 3.735491 7.964069 9.807273 4.831774 6.813824 27 C 2.838214 6.450287 8.552890 4.833434 5.537753 28 C 4.872699 8.807786 10.731160 3.509084 7.905300 29 C 4.220969 7.461122 9.593788 3.510732 6.830957 30 C 5.068041 8.584736 10.634949 2.595290 7.914008 31 C 6.469445 9.714112 11.780043 1.159790 9.235004 32 H 3.327488 4.962621 5.977128 10.938247 2.141368 33 H 2.951493 2.718515 4.199878 9.345411 2.163476 34 H 3.976316 3.304518 3.917401 10.975196 2.197464 35 H 2.803767 5.331232 7.108106 9.337687 2.827459 36 H 4.066475 5.510928 6.830769 11.083760 2.770464 37 H 3.275009 6.411618 7.883259 10.192347 3.500292 38 H 3.764306 1.996871 4.087489 9.635963 1.934687 39 H 5.242354 3.554711 4.842240 11.456430 2.710671 40 H 7.576868 5.913973 5.370741 15.019887 4.726423 41 H 7.552463 5.229937 5.584475 13.925202 4.710794 42 H 6.364398 3.227649 2.151829 12.875888 3.923150 43 H 3.355992 7.346573 8.722839 7.733452 5.805886 44 H 7.160231 2.101066 2.149709 11.985134 4.924148 45 H 4.091063 8.422507 10.118441 5.633873 7.122911 46 H 2.466973 5.636407 7.805993 5.652138 4.732988 47 H 5.836148 9.788847 11.652440 3.490275 8.894214 48 H 4.853319 7.544921 9.732642 3.492902 7.142995 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400822 5.887068 4.292276 2.217467 19 C 4.449646 4.387737 2.448794 4.871443 5.830567 20 C 4.739864 4.801619 2.438290 4.685710 6.164757 21 C 4.828277 2.528849 3.454652 6.032432 5.409216 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509483 7.016590 5.349865 3.585024 25 C 5.612301 3.474088 4.081516 6.530612 6.170596 26 C 6.159481 6.689251 8.322416 6.587509 4.722762 27 C 5.220294 5.693073 7.001639 5.434518 4.122911 28 C 7.352159 7.800741 9.418726 7.671498 5.972012 29 C 6.581481 6.962019 8.269265 6.702063 5.507724 30 C 7.534777 7.920645 9.396826 7.722613 6.301284 31 C 8.915412 9.243593 10.698145 9.036405 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062784 35 H 2.166127 4.185471 3.545710 1.090457 2.752220 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753191 39 H 3.745537 3.883469 2.129417 3.619037 4.932958 40 H 5.164522 5.067022 3.424223 5.655722 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984791 2.864844 3.749555 6.270965 5.561881 43 H 4.950746 5.414062 7.177971 5.814502 3.496235 44 H 6.468158 4.457167 4.879808 7.254312 7.021538 45 H 6.339674 6.909298 8.604573 6.862902 4.847297 46 H 4.573976 5.045154 6.138847 4.715831 3.720029 47 H 8.288869 8.727473 10.410884 8.628950 6.866785 48 H 7.047607 7.361110 8.504308 7.054832 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501175 4.154201 6.828280 4.223144 4.787205 22 C 6.651570 7.277221 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249701 9.138943 25 C 4.674010 4.182134 7.305870 5.286755 4.844211 26 C 9.119994 9.130663 2.510378 10.485503 10.497982 27 C 8.066272 7.523133 2.483067 9.373291 8.901621 28 C 10.307851 10.118173 3.780685 11.666207 11.498527 29 C 9.384174 8.687929 3.762728 10.673074 10.054907 30 C 10.427968 9.922271 4.269927 11.753240 11.299918 31 C 11.775236 11.141325 5.705403 13.085547 12.508584 32 H 2.753706 3.842849 4.310542 3.980997 4.812567 33 H 4.137417 4.473399 3.607822 5.461303 5.725705 34 H 2.924685 4.164682 4.682045 4.205564 5.163173 35 H 4.574986 3.832640 4.105479 5.597492 4.991549 36 H 3.392021 2.997362 5.355276 4.177799 3.849482 37 H 4.569211 4.624478 4.322829 5.536294 5.579585 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400890 4.638277 7.077418 4.050047 5.152029 43 H 7.568296 8.314301 2.211831 8.912770 9.570698 44 H 5.558709 4.721628 8.034109 6.054349 5.274922 45 H 9.259393 9.532732 2.740654 10.625309 10.872732 46 H 7.287508 6.551003 2.670796 8.552471 7.921234 47 H 11.248265 11.153820 4.655688 12.614231 12.531879 48 H 9.708713 8.758028 4.630040 10.943843 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794283 8.840246 0.000000 24 C 7.829254 2.538728 9.780060 0.000000 25 C 2.089990 7.711098 5.337753 8.006601 0.000000 26 C 8.953588 3.033744 11.087590 1.400235 9.207916 27 C 7.896475 3.763314 9.716027 1.400044 7.711856 28 C 9.981735 4.413860 12.185013 2.421472 10.024067 29 C 9.042054 4.946630 10.945727 2.421408 8.664184 30 C 10.022823 5.209763 12.122483 2.794415 9.778674 31 C 11.253604 6.621348 13.393871 4.229915 10.857530 32 H 4.831870 4.222487 4.841600 5.693524 5.970049 33 H 3.241122 3.836210 6.112126 4.600676 3.883502 34 H 2.645704 4.503999 5.151886 5.938401 4.135604 35 H 6.340303 4.877273 5.743002 4.911797 6.511196 36 H 6.021305 5.792502 4.343435 6.409701 6.494502 37 H 6.910457 4.659527 5.958470 5.393190 7.551615 38 H 3.708021 5.652606 5.092815 5.579103 3.189904 39 H 4.607735 7.257091 3.370056 7.384759 4.200477 40 H 4.708899 8.511654 2.161045 9.969465 6.012565 41 H 5.595786 9.416789 2.143682 9.809144 5.324041 42 H 1.080353 6.922717 4.875016 8.198043 3.149385 43 H 7.616025 1.079835 9.810051 2.943345 8.514832 44 H 3.134032 8.550242 5.900660 8.599076 1.080329 45 H 9.170610 2.746972 11.342240 2.161771 9.649716 46 H 7.207732 4.023316 8.800274 2.145806 6.904785 47 H 10.881971 5.078146 13.181353 3.404476 10.986266 48 H 9.309489 5.884896 11.086382 3.404585 8.693343 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523545 8.389466 33 H 5.741854 4.807014 6.813703 6.044027 6.944258 34 H 7.004611 6.341889 8.210343 7.650892 8.496043 35 H 6.206978 4.750947 7.156700 5.931181 7.039597 36 H 7.668286 6.413808 8.735318 7.651676 8.729704 37 H 6.494812 5.649385 7.607931 6.895995 7.784592 38 H 6.938046 5.164332 7.776959 6.238483 7.474515 39 H 8.777685 6.964125 9.657512 8.036333 9.329510 40 H 11.147364 10.200552 12.376781 11.527549 12.552398 41 H 11.190842 9.444740 12.118786 10.519541 11.815031 42 H 9.254227 8.431661 10.364964 9.635240 10.539026 43 H 2.931806 4.299622 4.260701 5.300771 5.285364 44 H 9.803793 8.154041 10.512500 8.986987 10.140303 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257881 3.317151 0.000000 34 H 9.859934 2.596394 1.778836 0.000000 35 H 8.288826 3.058564 4.272302 4.725597 0.000000 36 H 10.016845 2.494692 4.740902 4.534352 1.776170 37 H 9.103443 2.476313 4.895685 4.856779 1.774556 38 H 8.640452 4.034845 2.565180 3.477634 3.474083 39 H 10.479690 4.295670 4.508390 4.620575 3.509664 40 H 13.911371 4.513898 6.141293 4.680249 6.475779 41 H 12.960237 5.787043 6.573647 6.163896 5.544896 42 H 11.818294 4.753975 3.635547 2.542193 6.738442 43 H 6.625755 5.158462 4.667457 5.278378 5.935432 44 H 11.123700 6.907356 4.773285 5.187207 7.119064 45 H 4.584178 6.831611 6.000126 7.059250 6.641261 46 H 4.599205 5.581959 4.261001 5.806753 3.945558 47 H 2.674588 8.949792 7.729744 9.069295 8.158022 48 H 2.675619 8.054469 6.494008 8.154219 6.175045 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131722 4.675445 2.403591 0.000000 40 H 4.990403 6.194781 6.024043 4.948079 0.000000 41 H 4.508952 6.276573 4.742867 2.495743 4.297129 42 H 6.247710 7.042043 4.524316 5.262444 4.303719 43 H 6.831706 5.626774 6.640865 8.315175 9.350492 44 H 7.181755 8.308141 3.714359 4.576923 6.810719 45 H 7.950967 6.659789 7.492092 9.290214 11.199502 46 H 5.617942 5.090152 4.205252 5.936275 9.431949 47 H 9.705026 8.495801 8.823681 10.718792 13.287660 48 H 7.919652 7.341681 6.292761 8.001155 11.855544 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459959 7.592923 0.000000 44 H 5.556147 4.165025 9.356901 0.000000 45 H 11.634943 9.349112 2.297769 10.327166 0.000000 46 H 8.420654 7.811917 4.764483 7.317414 4.293870 47 H 13.172280 11.218723 4.718800 11.484655 2.456189 48 H 10.454773 9.996476 6.316748 8.892893 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628026377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206585590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3235 563. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000002711 -0.000001694 2 9 0.000000250 -0.000001820 -0.000000412 3 9 -0.000000154 0.000001448 0.000000098 4 8 -0.000000206 0.000001288 0.000000445 5 7 -0.000000020 -0.000000772 0.000002523 6 7 -0.000000050 -0.000000263 -0.000001206 7 7 0.000000027 0.000000342 0.000003168 8 7 0.000000088 -0.000000693 0.000004316 9 7 -0.000000300 0.000001594 -0.000000047 10 6 0.000000007 0.000000177 0.000000052 11 6 0.000000006 -0.000000358 -0.000001394 12 6 0.000000125 -0.000000964 0.000001119 13 6 -0.000000061 0.000000459 0.000000103 14 6 -0.000000136 0.000000915 -0.000002404 15 6 0.000000254 -0.000000913 -0.000001506 16 6 0.000000033 -0.000000494 -0.000000205 17 6 -0.000000252 0.000001794 0.000000290 18 6 0.000000002 -0.000001185 -0.000001315 19 6 0.000000072 -0.000000208 -0.000000139 20 6 -0.000000252 0.000002169 0.000000313 21 6 0.000000321 -0.000001342 0.000003116 22 6 0.000000305 -0.000002518 -0.000001493 23 6 -0.000000240 0.000001127 0.000000079 24 6 0.000000143 -0.000000564 -0.000001032 25 6 -0.000000069 0.000000546 0.000004135 26 6 0.000000221 -0.000001286 -0.000001294 27 6 -0.000000084 0.000000768 -0.000000594 28 6 0.000000087 -0.000000807 -0.000001022 29 6 -0.000000275 0.000001339 -0.000000267 30 6 -0.000000229 0.000000531 -0.000000508 31 6 0.000000113 0.000001240 -0.000000385 32 1 0.000000135 -0.000001095 -0.000001742 33 1 0.000000159 -0.000001139 0.000001242 34 1 0.000000284 -0.000002009 0.000000770 35 1 -0.000000244 0.000001681 -0.000002106 36 1 -0.000000199 0.000001344 -0.000002422 37 1 -0.000000102 0.000000555 -0.000003450 38 1 -0.000000165 0.000001364 0.000001432 39 1 -0.000000339 0.000002586 0.000000496 40 1 0.000000130 -0.000000994 -0.000000355 41 1 -0.000000433 0.000003188 0.000000511 42 1 0.000000349 -0.000002250 0.000002703 43 1 0.000000442 -0.000003343 -0.000001673 44 1 -0.000000134 0.000001224 0.000004957 45 1 0.000000304 -0.000002324 -0.000001849 46 1 -0.000000185 0.000001347 -0.000000209 47 1 0.000000192 -0.000001344 -0.000001371 48 1 -0.000000312 0.000002368 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 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 57 95 101 102 120 133 DE= -3.50D-11 DEPred=-2.17D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00264 0.00274 0.00340 0.00416 0.00475 Eigenvalues --- 0.00601 0.00988 0.01128 0.01491 0.01593 Eigenvalues --- 0.01711 0.01851 0.01955 0.02041 0.02091 Eigenvalues --- 0.02099 0.02141 0.02153 0.02188 0.02197 Eigenvalues --- 0.02210 0.02215 0.02222 0.02235 0.02258 Eigenvalues --- 0.02276 0.02283 0.02319 0.02363 0.02451 Eigenvalues --- 0.02531 0.02773 0.02856 0.03929 0.04397 Eigenvalues --- 0.04972 0.05213 0.05572 0.05590 0.05665 Eigenvalues --- 0.05692 0.05989 0.06473 0.06806 0.07133 Eigenvalues --- 0.07534 0.08217 0.08516 0.09314 0.12240 Eigenvalues --- 0.13123 0.13970 0.15112 0.15300 0.15783 Eigenvalues --- 0.15923 0.15981 0.15992 0.16004 0.16009 Eigenvalues --- 0.16030 0.16073 0.16126 0.16383 0.16422 Eigenvalues --- 0.17423 0.19193 0.19740 0.21219 0.21855 Eigenvalues --- 0.22225 0.22568 0.22788 0.23354 0.23837 Eigenvalues --- 0.24203 0.24284 0.24474 0.24868 0.24972 Eigenvalues --- 0.25160 0.25531 0.25854 0.26266 0.27452 Eigenvalues --- 0.27978 0.29613 0.29793 0.31458 0.32473 Eigenvalues --- 0.32691 0.33257 0.33875 0.34344 0.34514 Eigenvalues --- 0.34603 0.34667 0.34716 0.35051 0.35270 Eigenvalues --- 0.35415 0.35502 0.35538 0.35620 0.35672 Eigenvalues --- 0.35722 0.35849 0.35999 0.36115 0.36383 Eigenvalues --- 0.37168 0.39651 0.42011 0.42121 0.42798 Eigenvalues --- 0.43107 0.43700 0.44409 0.45845 0.46069 Eigenvalues --- 0.46521 0.46653 0.47324 0.47641 0.47877 Eigenvalues --- 0.48110 0.49046 0.49583 0.51046 0.51750 Eigenvalues --- 0.52482 0.53728 0.55048 0.55888 0.61511 Eigenvalues --- 0.63552 0.66450 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.18995262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64456165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11144 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09640 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75214 D7 1.36228 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03666 -0.00000 0.00000 -0.00000 -0.00000 3.03666 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D13 1.96927 0.00000 0.00000 -0.00000 -0.00000 1.96927 D14 -2.22896 -0.00000 0.00000 -0.00000 -0.00000 -2.22896 D15 -0.16452 0.00000 0.00000 0.00000 0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00000 0.00000 -0.91327 D31 1.25625 -0.00000 0.00000 0.00000 0.00000 1.25626 D32 -2.98096 0.00000 0.00000 0.00000 0.00000 -2.98095 D33 -2.98383 0.00000 0.00000 0.00000 0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 0.00000 0.00000 -0.81430 D35 1.23167 0.00000 0.00000 0.00000 0.00000 1.23168 D36 1.18260 -0.00000 0.00000 0.00000 0.00000 1.18260 D37 -2.93106 -0.00000 0.00000 0.00000 0.00000 -2.93106 D38 -0.88508 0.00000 0.00000 0.00000 0.00000 -0.88508 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 0.00000 0.00000 -3.06490 D49 0.07177 0.00000 0.00000 0.00000 0.00000 0.07177 D50 1.15600 0.00000 0.00000 0.00000 0.00000 1.15601 D51 -1.99051 0.00000 0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 -0.00000 0.00000 0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 0.00000 0.00000 0.00000 2.17412 D54 1.11830 0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 0.00000 0.00000 0.00000 0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 0.00000 0.00000 -3.07230 D57 -1.07047 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02212 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93024 0.00000 0.00000 0.00002 0.00002 1.93026 D64 -1.21958 0.00000 0.00000 0.00001 0.00001 -1.21956 D65 -2.17297 0.00000 0.00000 0.00002 0.00002 -2.17295 D66 0.96040 0.00000 0.00000 0.00001 0.00001 0.96041 D67 -0.10466 0.00000 0.00000 0.00002 0.00002 -0.10465 D68 3.02870 -0.00000 0.00000 0.00001 0.00001 3.02871 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12305 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92867 0.00000 0.00000 0.00003 0.00003 -2.92864 D90 0.21463 0.00000 0.00000 0.00003 0.00003 0.21466 D91 0.22801 0.00000 0.00000 0.00003 0.00003 0.22804 D92 -2.91186 0.00000 0.00000 0.00003 0.00003 -2.91183 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.289350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710358 2.595254 2 9 0 -3.549834 -0.978231 1.772331 3 9 0 -6.993183 -0.952012 -1.392030 4 8 0 -0.814881 0.230095 -1.271348 5 7 0 -2.110098 2.017354 0.699226 6 7 0 1.553247 -1.056707 0.251096 7 7 0 -1.842812 2.724439 -0.423199 8 7 0 -3.649922 3.570798 0.627722 9 7 0 8.624533 1.004038 -1.667012 10 6 0 -1.512282 -0.225098 -0.138764 11 6 0 -0.879975 -1.585518 0.283936 12 6 0 -1.358424 0.815110 0.998553 13 6 0 -2.998292 -0.432520 -0.467525 14 6 0 -0.817003 -2.562797 -0.894331 15 6 0 0.486859 -1.414901 0.895942 16 6 0 -3.943199 -0.794313 0.490855 17 6 0 -3.470595 -0.256788 -1.768118 18 6 0 2.655284 -0.987997 1.077177 19 6 0 -5.286949 -0.974747 0.214111 20 6 0 -4.810334 -0.427871 -2.099009 21 6 0 -3.193778 2.528163 1.301871 22 6 0 2.412475 -1.306162 2.384751 23 6 0 -5.696816 -0.783867 -1.096139 24 6 0 3.949630 -0.574727 0.501325 25 6 0 -2.793043 3.643550 -0.419577 26 6 0 5.148120 -0.723189 1.210014 27 6 0 3.983971 -0.018690 -0.783108 28 6 0 6.352233 -0.316871 0.657966 29 6 0 5.183006 0.389097 -1.346117 30 6 0 6.372914 0.242781 -0.624788 31 6 0 7.618189 0.663620 -1.201716 32 1 0 -1.534003 -2.002952 1.054644 33 1 0 -0.303018 1.077070 1.095201 34 1 0 -1.721730 0.427247 1.949160 35 1 0 -0.154819 -2.176448 -1.669794 36 1 0 -1.811700 -2.712816 -1.320744 37 1 0 -0.436254 -3.529567 -0.556728 38 1 0 -1.005257 1.178557 -1.369898 39 1 0 -2.756050 0.014969 -2.535250 40 1 0 -5.984592 -1.252079 0.993856 41 1 0 -5.164897 -0.289062 -3.112969 42 1 0 -3.601850 2.117720 2.214108 43 1 0 3.096833 -1.312817 3.220008 44 1 0 -2.862561 4.390557 -1.196917 45 1 0 5.149737 -1.171044 2.197615 46 1 0 3.056675 0.090829 -1.332837 47 1 0 7.276217 -0.436440 1.212065 48 1 0 5.201965 0.821412 -2.340092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603205 4.266615 6.291530 0.000000 5 N 5.071090 3.492553 6.085639 2.958892 0.000000 6 N 2.560268 5.325575 8.703579 3.095436 4.803204 7 N 5.961710 4.630772 6.401660 2.828029 1.353237 8 N 7.154744 4.691888 5.976002 4.775377 2.188461 9 N 9.349832 12.805222 15.742135 9.479351 11.038940 10 C 3.851546 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370361 2.391568 3.829668 12 C 3.661436 2.935487 6.370880 2.406269 1.449137 13 C 5.012203 2.370433 4.133248 2.419188 2.855184 14 C 3.922252 4.134042 6.402150 2.818225 5.018894 15 C 1.745966 4.153749 7.835822 3.016238 4.308510 16 C 5.231406 1.353049 3.587831 3.733784 3.362907 17 C 6.247538 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243943 9.959478 4.363641 5.646578 19 C 6.538404 2.333588 2.343382 4.863911 4.390944 20 C 7.394977 4.108410 2.353587 4.132987 4.593530 21 C 5.937454 3.555688 5.814139 4.190672 1.341070 22 C 1.716224 6.002643 10.141790 5.113020 5.860070 23 C 7.493173 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617102 11.111809 5.146909 6.593812 25 C 7.096652 5.170885 6.301272 4.036126 2.088695 26 C 4.708264 8.719842 12.419107 6.528652 7.775166 27 C 4.968182 8.013065 11.033575 4.830037 6.593972 28 C 6.082094 9.986498 13.516879 7.442376 8.778460 29 C 6.286812 9.373196 12.249908 6.000460 7.747517 30 C 6.761081 10.280953 13.441307 7.216828 8.767190 31 C 8.192486 11.673276 14.701655 8.444493 10.004286 32 H 2.777003 2.372488 6.073988 3.303615 4.076894 33 H 3.338470 3.901869 7.420363 2.565136 2.075203 34 H 3.336941 2.312705 6.391723 3.351554 2.059515 35 H 4.386441 4.980971 6.952669 2.527032 5.198398 36 H 4.789845 3.949305 5.472959 3.107541 5.152070 37 H 3.830200 4.650614 7.094704 3.845659 5.928532 38 H 5.213142 4.582599 6.355711 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326341 3.858579 40 H 6.945156 2.570810 2.607633 5.835572 5.078159 41 H 8.347633 5.191295 2.596876 4.752234 5.402238 42 H 5.814340 3.127745 5.824828 4.845486 2.128442 43 H 2.453392 6.810719 11.099977 6.152590 6.675066 44 H 8.044203 6.173546 6.755972 4.637670 3.129482 45 H 4.442695 8.712094 12.664282 7.040850 8.069464 46 H 4.894763 7.377732 10.103993 3.874548 5.876761 47 H 6.784174 10.854070 14.514231 8.489846 9.715298 48 H 7.107569 9.835890 12.359833 6.139569 8.008370 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973422 2.255306 0.000000 9 N 7.611104 10.680457 12.748189 0.000000 10 C 3.200161 2.981597 4.423328 10.324792 0.000000 11 C 2.490239 4.472452 5.863309 10.042295 1.558598 12 C 3.541217 2.429310 3.603095 10.334427 1.548934 13 C 4.650003 3.362067 4.201279 11.772533 1.536012 14 C 3.032886 5.406396 6.925537 10.122350 2.553259 15 C 1.296654 4.929669 6.483988 8.868018 2.546137 16 C 5.507926 4.198659 4.377092 12.877824 2.574837 17 C 5.473215 3.653245 4.519139 12.161087 2.547703 18 C 1.378992 6.022140 7.793603 6.865181 4.407849 19 C 6.840787 5.094333 4.849012 14.176867 3.864533 20 C 6.812752 4.642369 4.977045 13.517864 3.841982 21 C 6.040668 2.199887 1.322737 12.280461 3.533173 22 C 2.313651 6.499061 7.976500 7.768106 4.789628 23 C 7.379220 5.254941 5.111221 14.443806 4.328870 24 C 2.457147 6.729905 8.657629 5.389704 5.510393 25 C 6.436805 1.322013 1.355127 11.784913 4.084806 26 C 3.735488 7.964085 9.807289 4.831774 6.813827 27 C 2.838217 6.450247 8.552847 4.833434 5.537741 28 C 4.872697 8.807794 10.731169 3.509084 7.905301 29 C 4.220971 7.461080 9.593742 3.510732 6.830945 30 C 5.068041 8.584720 10.634929 2.595290 7.914003 31 C 6.469445 9.714093 11.780019 1.159790 9.234998 32 H 3.327488 4.962621 5.977128 10.938248 2.141368 33 H 2.951481 2.718515 4.199879 9.345391 2.163476 34 H 3.976306 3.304518 3.917401 10.975179 2.197464 35 H 2.803770 5.331230 7.108105 9.337694 2.827459 36 H 4.066478 5.510926 6.830768 11.083766 2.770464 37 H 3.275015 6.411616 7.883258 10.192359 3.500291 38 H 3.764302 1.996870 4.087488 9.635954 1.934687 39 H 5.242352 3.554714 4.842243 11.456430 2.710671 40 H 7.576864 5.913974 5.370743 15.019881 4.726424 41 H 7.552461 5.229942 5.584481 13.925203 4.710794 42 H 6.364387 3.227649 2.151829 12.875863 3.923149 43 H 3.355993 7.346596 8.722863 7.733450 5.805895 44 H 7.160223 2.101066 2.149709 11.985109 4.924146 45 H 4.091058 8.422541 10.118480 5.633873 7.122919 46 H 2.466978 5.636338 7.805922 5.652138 4.732968 47 H 5.836145 9.788868 11.652465 3.490275 8.894218 48 H 4.853322 7.544857 9.732571 3.492902 7.142978 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491619 17 C 3.561988 3.642073 1.394810 3.622531 4.909163 18 C 3.672101 4.400822 5.887069 4.292275 2.217467 19 C 4.449645 4.387739 2.448794 4.871444 5.830566 20 C 4.739862 4.801622 2.438290 4.685706 6.164756 21 C 4.828276 2.528849 3.454653 6.032432 5.409216 22 C 3.915571 4.543239 6.178602 4.770853 2.436467 23 C 5.074367 5.076032 2.792961 5.197873 6.527206 24 C 4.939033 5.509476 7.016588 5.349867 3.585024 25 C 5.612300 3.474089 4.081516 6.530610 6.170598 26 C 6.159478 6.689260 8.322418 6.587498 4.722760 27 C 5.220297 5.693041 7.001631 5.434538 4.122912 28 C 7.352156 7.800745 9.418727 7.671490 5.972011 29 C 6.581483 6.961988 8.269257 6.702082 5.507725 30 C 7.534777 7.920631 9.396822 7.722618 6.301283 31 C 8.915413 9.243577 10.698141 9.036411 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179839 2.621742 34 H 2.744585 1.089074 2.865166 4.224256 3.062783 35 H 2.166127 4.185470 3.545712 1.090457 2.752219 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726573 38 H 3.223503 2.422061 2.716990 3.776153 3.753194 39 H 3.745534 3.883471 2.129417 3.619033 4.932958 40 H 5.164521 5.067023 3.424223 5.655723 6.474240 41 H 5.619636 5.710783 3.422446 5.384831 7.020059 42 H 4.984791 2.864843 3.749555 6.270965 5.561880 43 H 4.950746 5.414079 7.177977 5.814495 3.496235 44 H 6.468157 4.457167 4.879807 7.254309 7.021540 45 H 6.339668 6.909322 8.604578 6.862879 4.847293 46 H 4.573982 5.045103 6.138834 4.715868 3.720032 47 H 8.288865 8.727485 10.410887 8.628935 6.866783 48 H 7.047612 7.361066 8.504297 7.054862 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501175 4.154205 6.828279 4.223147 4.787210 22 C 6.651573 7.277226 1.367455 8.006413 8.546605 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249698 9.138942 25 C 4.674010 4.182137 7.305872 5.286756 4.844215 26 C 9.119996 9.130665 2.510378 10.485503 10.497983 27 C 8.066262 7.523130 2.483067 9.373284 8.901619 28 C 10.307851 10.118174 3.780685 11.666207 11.498527 29 C 9.384164 8.687926 3.762728 10.673067 10.054906 30 C 10.427963 9.922270 4.269926 11.753235 11.299917 31 C 11.775230 11.141323 5.705402 13.085542 12.508584 32 H 2.753704 3.842845 4.310542 3.980993 4.812561 33 H 4.137417 4.473400 3.607822 5.461304 5.725707 34 H 2.924686 4.164683 4.682042 4.205565 5.163175 35 H 4.574989 3.832640 4.105478 5.597494 4.991549 36 H 3.392025 2.997358 5.355275 4.177801 3.849478 37 H 4.569212 4.624475 4.322827 5.536293 5.579580 38 H 3.998264 2.880396 4.907310 5.047642 4.194141 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400890 4.638280 7.077416 4.050050 5.152033 43 H 7.568300 8.314307 2.211831 8.912772 9.570703 44 H 5.558708 4.721631 8.034112 6.054350 5.274926 45 H 9.259397 9.532734 2.740654 10.625312 10.872732 46 H 7.287494 6.550997 2.670795 8.552460 7.921231 47 H 11.248267 11.153822 4.655688 12.614232 12.531880 48 H 9.708699 8.758023 4.630040 10.943832 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877845 0.000000 23 C 4.794288 8.840248 0.000000 24 C 7.829245 2.538727 9.780058 0.000000 25 C 2.089990 7.711117 5.337757 8.006595 0.000000 26 C 8.953602 3.033746 11.087590 1.400236 9.207934 27 C 7.896434 3.763311 9.716023 1.400044 7.711814 28 C 9.981741 4.413862 12.185013 2.421472 10.024077 29 C 9.042011 4.946627 10.945723 2.421408 8.664139 30 C 10.022803 5.209763 12.122481 2.794415 9.778656 31 C 11.253582 6.621348 13.393868 4.229914 10.857508 32 H 4.831871 4.222486 4.841595 5.693525 5.970049 33 H 3.241122 3.836227 6.112128 4.600667 3.883503 34 H 2.645705 4.504009 5.151888 5.938392 4.135605 35 H 6.340302 4.877266 5.743003 4.911799 6.511193 36 H 6.021306 5.792497 4.343434 6.409702 6.494500 37 H 6.910457 4.659515 5.958467 5.393193 7.551613 38 H 3.708020 5.652620 5.092816 5.579103 3.189903 39 H 4.607738 7.257096 3.370056 7.384760 4.200480 40 H 4.708901 8.511654 2.161045 9.969462 6.012567 41 H 5.595791 9.416792 2.143682 9.809145 5.324047 42 H 1.080353 6.922730 4.875020 8.198033 3.149385 43 H 7.616046 1.079835 9.810054 2.943345 8.514857 44 H 3.134033 8.550261 5.900663 8.599071 1.080329 45 H 9.170645 2.746977 11.342241 2.161770 9.649755 46 H 7.207666 4.023312 8.800268 2.145806 6.904714 47 H 10.881991 5.078149 13.181354 3.404476 10.986291 48 H 9.309425 5.884893 11.086377 3.404585 8.693273 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454859 1.435500 32 H 6.805344 6.145133 8.074215 7.523547 8.389467 33 H 5.741866 4.806975 6.813708 6.043989 6.944240 34 H 7.004618 6.341858 8.210345 7.650861 8.496028 35 H 6.206965 4.750970 7.156691 5.931203 7.039603 36 H 7.668275 6.413826 8.735310 7.651694 8.729709 37 H 6.494796 5.649415 7.607920 6.896024 7.784601 38 H 6.938057 5.164312 7.776966 6.238462 7.474508 39 H 8.777687 6.964124 9.657514 8.036331 9.329510 40 H 11.147364 10.200544 12.376780 11.527540 12.552393 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254239 8.431621 10.364969 9.635198 10.539006 43 H 2.931811 4.299617 4.260704 5.300767 5.285362 44 H 9.803811 8.153999 10.512512 8.986940 10.140285 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257862 3.317153 0.000000 34 H 9.859917 2.596395 1.778836 0.000000 35 H 8.288832 3.058563 4.272299 4.725596 0.000000 36 H 10.016850 2.494692 4.740901 4.534354 1.776170 37 H 9.103454 2.476313 4.895684 4.856779 1.774556 38 H 8.640444 4.034845 2.565181 3.477635 3.474081 39 H 10.479690 4.295665 4.508391 4.620576 3.509662 40 H 13.911366 4.513895 6.141294 4.680250 6.475781 41 H 12.960238 5.787037 6.573649 6.163898 5.544895 42 H 11.818271 4.753975 3.635546 2.542194 6.738442 43 H 6.625753 5.158462 4.667478 5.278392 5.935424 44 H 11.123677 6.907355 4.773286 5.187207 7.119061 45 H 4.584179 6.831606 6.000156 7.059272 6.641235 46 H 4.599205 5.581963 4.260936 5.806706 3.945603 47 H 2.674588 8.949789 7.729760 9.069306 8.158005 48 H 2.675619 8.054473 6.493954 8.154176 6.175079 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131715 4.675439 2.403592 0.000000 40 H 4.990407 6.194781 6.024044 4.948079 0.000000 41 H 4.508945 6.276567 4.742868 2.495743 4.297129 42 H 6.247711 7.042043 4.524315 5.262446 4.303722 43 H 6.831699 5.626759 6.640882 8.315181 9.350493 44 H 7.181752 8.308139 3.714357 4.576926 6.810721 45 H 7.950944 6.659755 7.492111 9.290216 11.199504 46 H 5.617976 5.090203 4.205213 5.936272 9.431936 47 H 9.705012 8.495780 8.823694 10.718794 13.287662 48 H 7.919680 7.341724 6.292729 8.001152 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459964 7.592942 0.000000 44 H 5.556153 4.165025 9.356926 0.000000 45 H 11.634942 9.349145 2.297782 10.327205 0.000000 46 H 8.420655 7.811854 4.764476 7.317342 4.293870 47 H 13.172280 11.218742 4.718805 11.484682 2.456190 48 H 10.454774 9.996415 6.316742 8.892818 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627120290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205679535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2444 879. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000296 -0.000002672 -0.000001839 2 9 0.000000265 -0.000001816 -0.000000355 3 9 -0.000000266 0.000001456 0.000000073 4 8 -0.000000131 0.000001328 0.000000444 5 7 0.000000023 -0.000000575 0.000002339 6 7 -0.000000014 -0.000000318 -0.000001124 7 7 0.000000079 0.000000533 0.000002970 8 7 0.000000271 -0.000000637 0.000004310 9 7 -0.000000237 0.000001616 -0.000000039 10 6 -0.000000048 0.000000096 0.000000073 11 6 0.000000064 -0.000000272 -0.000001401 12 6 0.000000236 -0.000001199 0.000001063 13 6 -0.000000035 0.000000469 0.000000085 14 6 -0.000000175 0.000000883 -0.000002412 15 6 0.000000071 -0.000000995 -0.000001399 16 6 0.000000117 -0.000000495 -0.000000217 17 6 -0.000000216 0.000001851 0.000000325 18 6 0.000000317 -0.000001106 -0.000001288 19 6 -0.000000115 -0.000000201 -0.000000271 20 6 -0.000000376 0.000002133 0.000000327 21 6 -0.000000017 -0.000001278 0.000003160 22 6 0.000000345 -0.000002424 -0.000001602 23 6 -0.000000002 0.000001126 0.000000170 24 6 0.000000092 -0.000000561 -0.000000999 25 6 -0.000000029 0.000000173 0.000004319 26 6 0.000000073 -0.000001327 -0.000001451 27 6 -0.000000151 0.000000762 -0.000000338 28 6 0.000000069 -0.000000620 -0.000001217 29 6 -0.000000067 0.000001273 -0.000000223 30 6 -0.000000020 0.000000548 -0.000000477 31 6 -0.000000239 0.000001130 -0.000000299 32 1 0.000000158 -0.000001104 -0.000001724 33 1 0.000000174 -0.000001137 0.000001232 34 1 0.000000242 -0.000001966 0.000000768 35 1 -0.000000258 0.000001665 -0.000002089 36 1 -0.000000210 0.000001332 -0.000002438 37 1 -0.000000096 0.000000528 -0.000003472 38 1 -0.000000181 0.000001416 0.000001439 39 1 -0.000000345 0.000002595 0.000000482 40 1 0.000000162 -0.000000999 -0.000000344 41 1 -0.000000421 0.000003203 0.000000518 42 1 0.000000290 -0.000002259 0.000002806 43 1 0.000000474 -0.000003329 -0.000001688 44 1 -0.000000127 0.000001203 0.000005021 45 1 0.000000284 -0.000002307 -0.000001775 46 1 -0.000000179 0.000001263 -0.000000290 47 1 0.000000161 -0.000001278 -0.000001337 48 1 -0.000000310 0.000002291 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000067 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 57 65 95 101 102 120 134 DE= 2.18D-11 DEPred=-1.29D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00272 0.00279 0.00402 0.00442 Eigenvalues --- 0.00596 0.00978 0.01127 0.01494 0.01603 Eigenvalues --- 0.01719 0.01855 0.01941 0.02044 0.02092 Eigenvalues --- 0.02100 0.02150 0.02154 0.02188 0.02198 Eigenvalues --- 0.02208 0.02215 0.02224 0.02235 0.02257 Eigenvalues --- 0.02276 0.02283 0.02313 0.02359 0.02449 Eigenvalues --- 0.02531 0.02774 0.02857 0.03909 0.04408 Eigenvalues --- 0.04987 0.05212 0.05572 0.05594 0.05677 Eigenvalues --- 0.05693 0.05956 0.06482 0.06782 0.07142 Eigenvalues --- 0.07658 0.08220 0.08464 0.09317 0.12217 Eigenvalues --- 0.13111 0.14029 0.15123 0.15320 0.15762 Eigenvalues --- 0.15926 0.15976 0.15992 0.16003 0.16008 Eigenvalues --- 0.16029 0.16066 0.16124 0.16376 0.16414 Eigenvalues --- 0.17447 0.19300 0.19906 0.21166 0.21849 Eigenvalues --- 0.22184 0.22568 0.22775 0.23331 0.23829 Eigenvalues --- 0.24183 0.24304 0.24453 0.24856 0.24972 Eigenvalues --- 0.25159 0.25530 0.25830 0.26347 0.27425 Eigenvalues --- 0.28010 0.29578 0.29647 0.31458 0.32425 Eigenvalues --- 0.32617 0.33299 0.33921 0.34358 0.34510 Eigenvalues --- 0.34612 0.34635 0.34726 0.34970 0.35252 Eigenvalues --- 0.35410 0.35501 0.35524 0.35611 0.35667 Eigenvalues --- 0.35723 0.35831 0.35998 0.36074 0.36312 Eigenvalues --- 0.37252 0.39446 0.41979 0.42120 0.42686 Eigenvalues --- 0.43065 0.43661 0.44429 0.45855 0.46077 Eigenvalues --- 0.46489 0.46651 0.47334 0.47634 0.47881 Eigenvalues --- 0.48113 0.49059 0.49573 0.50999 0.51812 Eigenvalues --- 0.52530 0.53736 0.55019 0.55825 0.61380 Eigenvalues --- 0.63644 0.66446 1.28219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.31411625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41744 0.58256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11144 0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07767 0.00000 -0.00000 0.00000 -0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 -0.00000 2.10007 A80 2.09385 0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 0.00000 -0.00000 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D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.883881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710350 2.595253 2 9 0 -3.549835 -0.978242 1.772327 3 9 0 -6.993183 -0.952005 -1.392036 4 8 0 -0.814880 0.230098 -1.271346 5 7 0 -2.110100 2.017350 0.699234 6 7 0 1.553248 -1.056711 0.251093 7 7 0 -1.842813 2.724440 -0.423189 8 7 0 -3.649922 3.570796 0.627736 9 7 0 8.624536 1.004031 -1.667016 10 6 0 -1.512282 -0.225099 -0.138764 11 6 0 -0.879975 -1.585520 0.283932 12 6 0 -1.358426 0.815106 0.998557 13 6 0 -2.998291 -0.432520 -0.467526 14 6 0 -0.817003 -2.562796 -0.894336 15 6 0 0.486859 -1.414902 0.895939 16 6 0 -3.943199 -0.794317 0.490851 17 6 0 -3.470594 -0.256781 -1.768119 18 6 0 2.655284 -0.987995 1.077175 19 6 0 -5.286950 -0.974749 0.214106 20 6 0 -4.810333 -0.427862 -2.099011 21 6 0 -3.193779 2.528158 1.301881 22 6 0 2.412473 -1.306153 2.384750 23 6 0 -5.696815 -0.783863 -1.096143 24 6 0 3.949630 -0.574727 0.501323 25 6 0 -2.793044 3.643551 -0.419563 26 6 0 5.148117 -0.723163 1.210023 27 6 0 3.983975 -0.018718 -0.783122 28 6 0 6.352230 -0.316847 0.657975 29 6 0 5.183011 0.389066 -1.346132 30 6 0 6.372916 0.242777 -0.624791 31 6 0 7.618191 0.663614 -1.201720 32 1 0 -1.534002 -2.002956 1.054640 33 1 0 -0.303021 1.077066 1.095207 34 1 0 -1.721733 0.427240 1.949162 35 1 0 -0.154820 -2.176445 -1.669799 36 1 0 -1.811700 -2.712815 -1.320749 37 1 0 -0.436254 -3.529566 -0.556736 38 1 0 -1.005257 1.178560 -1.369893 39 1 0 -2.756049 0.014979 -2.535249 40 1 0 -5.984593 -1.252084 0.993850 41 1 0 -5.164896 -0.289047 -3.112971 42 1 0 -3.601852 2.117712 2.214117 43 1 0 3.096829 -1.312804 3.220008 44 1 0 -2.862561 4.390562 -1.196899 45 1 0 5.149731 -1.170996 2.197634 46 1 0 3.056683 0.090782 -1.332860 47 1 0 7.276211 -0.436395 1.212084 48 1 0 5.201973 0.821359 -2.340117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603199 4.266615 6.291530 0.000000 5 N 5.071079 3.492554 6.085636 2.958893 0.000000 6 N 2.560267 5.325576 8.703580 3.095437 4.803207 7 N 5.961699 4.630774 6.401657 2.828030 1.353237 8 N 7.154731 4.691892 5.976002 4.775378 2.188460 9 N 9.349832 12.805225 15.742135 9.479351 11.038948 10 C 3.851541 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661426 2.935488 6.370878 2.406269 1.449137 13 C 5.012200 2.370434 4.133248 2.419189 2.855184 14 C 3.922257 4.134039 6.402152 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016236 4.308509 16 C 5.231404 1.353050 3.587831 3.733784 3.362907 17 C 6.247536 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243944 9.959478 4.363638 5.646576 19 C 6.538403 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593527 21 C 5.937443 3.555691 5.814137 4.190673 1.341070 22 C 1.716224 6.002642 10.141789 5.113014 5.860060 23 C 7.493172 3.588235 1.340296 4.989199 4.892310 24 C 3.982659 7.617103 11.111809 5.146908 6.593813 25 C 7.096640 5.170888 6.301270 4.036127 2.088695 26 C 4.708263 8.719840 12.419107 6.528647 7.775155 27 C 4.968183 8.013071 11.033576 4.830040 6.593990 28 C 6.082093 9.986497 13.516879 7.442372 8.778452 29 C 6.286813 9.373203 12.249909 6.000464 7.747535 30 C 6.761082 10.280955 13.441307 7.216828 8.767195 31 C 8.192486 11.673279 14.701656 8.444494 10.004293 32 H 2.777003 2.372487 6.073991 3.303615 4.076893 33 H 3.338457 3.901870 7.420362 2.565136 2.075203 34 H 3.336931 2.312706 6.391722 3.351554 2.059515 35 H 4.386445 4.980969 6.952670 2.527033 5.198399 36 H 4.789849 3.949301 5.472961 3.107544 5.152070 37 H 3.830208 4.650611 7.094707 3.845660 5.928533 38 H 5.213134 4.582600 6.355711 0.972386 2.491090 39 H 6.453401 4.491303 4.493918 2.326342 3.858577 40 H 6.945155 2.570809 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402235 42 H 5.814329 3.127749 5.824828 4.845487 2.128442 43 H 2.453392 6.810717 11.099976 6.152583 6.675054 44 H 8.044191 6.173549 6.755971 4.637671 3.129481 45 H 4.442694 8.712089 12.664282 7.040843 8.069443 46 H 4.894765 7.377742 10.103994 3.874557 5.876795 47 H 6.784173 10.854066 14.514231 8.489841 9.715283 48 H 7.107570 9.835899 12.359835 6.139576 8.008400 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973425 2.255307 0.000000 9 N 7.611105 10.680463 12.748196 0.000000 10 C 3.200162 2.981598 4.423330 10.324795 0.000000 11 C 2.490239 4.472452 5.863310 10.042295 1.558599 12 C 3.541221 2.429310 3.603095 10.334433 1.548933 13 C 4.650004 3.362067 4.201281 11.772534 1.536012 14 C 3.032885 5.406397 6.925539 10.122349 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507927 4.198660 4.377095 12.877826 2.574837 17 C 5.473216 3.653243 4.519140 12.161087 2.547703 18 C 1.378992 6.022137 7.793599 6.865181 4.407848 19 C 6.840788 5.094332 4.849013 14.176869 3.864532 20 C 6.812753 4.642366 4.977045 13.517864 3.841982 21 C 6.040671 2.199887 1.322737 12.280468 3.533174 22 C 2.313651 6.499051 7.976489 7.768107 4.789624 23 C 7.379221 5.254939 5.111222 14.443807 4.328870 24 C 2.457148 6.729905 8.657629 5.389704 5.510393 25 C 6.436808 1.322013 1.355127 11.784920 4.084807 26 C 3.735490 7.964072 9.807275 4.831774 6.813824 27 C 2.838216 6.450266 8.552866 4.833434 5.537746 28 C 4.872698 8.807785 10.731157 3.509084 7.905299 29 C 4.220970 7.461099 9.593762 3.510732 6.830951 30 C 5.068041 8.584724 10.634934 2.595290 7.914004 31 C 6.469445 9.714098 11.780025 1.159790 9.234999 32 H 3.327488 4.962621 5.977129 10.938248 2.141368 33 H 2.951485 2.718515 4.199877 9.345398 2.163476 34 H 3.976310 3.304518 3.917401 10.975185 2.197464 35 H 2.803769 5.331231 7.108107 9.337693 2.827459 36 H 4.066477 5.510927 6.830770 11.083765 2.770464 37 H 3.275014 6.411617 7.883260 10.192356 3.500292 38 H 3.764303 1.996870 4.087489 9.635956 1.934687 39 H 5.242353 3.554712 4.842243 11.456429 2.710671 40 H 7.576866 5.913974 5.370745 15.019883 4.726423 41 H 7.552462 5.229939 5.584480 13.925202 4.710794 42 H 6.364391 3.227649 2.151829 12.875870 3.923151 43 H 3.355993 7.346583 8.722848 7.733451 5.805890 44 H 7.160226 2.101066 2.149709 11.985115 4.924148 45 H 4.091061 8.422518 10.118452 5.633873 7.122913 46 H 2.466975 5.636374 7.805959 5.652138 4.732978 47 H 5.836147 9.788851 11.652444 3.490275 8.894214 48 H 4.853320 7.544889 9.732606 3.492902 7.142986 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491619 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400820 5.887068 4.292276 2.217467 19 C 4.449646 4.387738 2.448794 4.871443 5.830567 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828277 2.528849 3.454654 6.032434 5.409216 22 C 3.915571 4.543232 6.178599 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197874 6.527207 24 C 4.939033 5.509477 7.016588 5.349867 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159480 6.689252 8.322416 6.587506 4.722761 27 C 5.220295 5.693057 7.001634 5.434528 4.122911 28 C 7.352158 7.800739 9.418725 7.671497 5.972012 29 C 6.581482 6.962002 8.269260 6.702073 5.507725 30 C 7.534777 7.920635 9.396823 7.722618 6.301284 31 C 8.915413 9.243583 10.698142 9.036410 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062784 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745536 3.883470 2.129417 3.619036 4.932958 40 H 5.164522 5.067022 3.424223 5.655722 6.474241 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984792 2.864844 3.749557 6.270966 5.561881 43 H 4.950746 5.414069 7.177974 5.814499 3.496236 44 H 6.468158 4.457167 4.879809 7.254312 7.021539 45 H 6.339672 6.909305 8.604574 6.862894 4.847295 46 H 4.573979 5.045130 6.138840 4.715848 3.720030 47 H 8.288868 8.727475 10.410884 8.628946 6.866784 48 H 7.047609 7.361088 8.504302 7.054847 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501177 4.154204 6.828277 4.223148 4.787209 22 C 6.651571 7.277223 1.367455 8.006412 8.546604 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249699 9.138942 25 C 4.674012 4.182137 7.305868 5.286757 4.844214 26 C 9.119994 9.130664 2.510378 10.485502 10.497982 27 C 8.066266 7.523131 2.483067 9.373287 8.901619 28 C 10.307850 10.118172 3.780685 11.666206 11.498527 29 C 9.384169 8.687927 3.762728 10.673070 10.054906 30 C 10.427964 9.922270 4.269927 11.753237 11.299917 31 C 11.775232 11.141323 5.705403 13.085544 12.508583 32 H 2.753705 3.842848 4.310542 3.980995 4.812565 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164682 4.682042 4.205564 5.163173 35 H 4.574987 3.832641 4.105480 5.597493 4.991550 36 H 3.392023 2.997361 5.355277 4.177800 3.849481 37 H 4.569211 4.624477 4.322830 5.536293 5.579583 38 H 3.998265 2.880396 4.907307 5.047642 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400893 4.638280 7.077415 4.050051 5.152033 43 H 7.568297 8.314304 2.211831 8.912771 9.570700 44 H 5.558710 4.721631 8.034108 6.054351 5.274925 45 H 9.259394 9.532733 2.740654 10.625310 10.872731 46 H 7.287501 6.551000 2.670796 8.552466 7.921232 47 H 11.248264 11.153820 4.655688 12.614230 12.531879 48 H 9.708706 8.758025 4.630040 10.943837 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877835 0.000000 23 C 4.794288 8.840247 0.000000 24 C 7.829246 2.538727 9.780059 0.000000 25 C 2.089990 7.711106 5.337756 8.006594 0.000000 26 C 8.953589 3.033745 11.087589 1.400235 9.207919 27 C 7.896454 3.763313 9.716025 1.400044 7.711834 28 C 9.981732 4.413861 12.185012 2.421472 10.024065 29 C 9.042030 4.946629 10.945724 2.421408 8.664159 30 C 10.022808 5.209763 12.122482 2.794415 9.778660 31 C 11.253588 6.621348 13.393869 4.229915 10.857513 32 H 4.831871 4.222486 4.841598 5.693525 5.970050 33 H 3.241122 3.836217 6.112126 4.600669 3.883502 34 H 2.645705 4.504003 5.151886 5.938395 4.135604 35 H 6.340304 4.877270 5.743003 4.911800 6.511196 36 H 6.021306 5.792500 4.343435 6.409703 6.494502 37 H 6.910458 4.659523 5.958469 5.393194 7.551615 38 H 3.708021 5.652612 5.092815 5.579101 3.189904 39 H 4.607738 7.257094 3.370056 7.384759 4.200480 40 H 4.708902 8.511653 2.161045 9.969463 6.012567 41 H 5.595790 9.416791 2.143682 9.809144 5.324045 42 H 1.080353 6.922722 4.875020 8.198035 3.149385 43 H 7.616033 1.079835 9.810052 2.943345 8.514842 44 H 3.134033 8.550249 5.900663 8.599070 1.080329 45 H 9.170621 2.746973 11.342240 2.161770 9.649728 46 H 7.207700 4.023314 8.800271 2.145806 6.904751 47 H 10.881974 5.078147 13.181353 3.404476 10.986270 48 H 9.309457 5.884895 11.086379 3.404585 8.693307 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523546 8.389467 33 H 5.741855 4.806994 6.813701 6.044007 6.944246 34 H 7.004611 6.341873 8.210341 7.650876 8.496034 35 H 6.206975 4.750959 7.156698 5.931193 7.039602 36 H 7.668283 6.413817 8.735317 7.651686 8.729708 37 H 6.494808 5.649401 7.607930 6.896011 7.784599 38 H 6.938049 5.164321 7.776960 6.238471 7.474509 39 H 8.777685 6.964124 9.657512 8.036332 9.329509 40 H 11.147363 10.200548 12.376780 11.527544 12.552395 41 H 11.190842 9.444740 12.118787 10.519541 11.815031 42 H 9.254227 8.431640 10.364961 9.635217 10.539012 43 H 2.931808 4.299620 4.260702 5.300769 5.285363 44 H 9.803796 8.154018 10.512499 8.986961 10.140288 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257869 3.317151 0.000000 34 H 9.859924 2.596394 1.778836 0.000000 35 H 8.288831 3.058563 4.272300 4.725597 0.000000 36 H 10.016850 2.494692 4.740902 4.534353 1.776170 37 H 9.103452 2.476313 4.895684 4.856778 1.774556 38 H 8.640445 4.034845 2.565180 3.477635 3.474082 39 H 10.479689 4.295668 4.508391 4.620575 3.509664 40 H 13.911368 4.513896 6.141293 4.680249 6.475780 41 H 12.960237 5.787041 6.573648 6.163897 5.544896 42 H 11.818278 4.753976 3.635546 2.542193 6.738443 43 H 6.625754 5.158462 4.667466 5.278384 5.935429 44 H 11.123683 6.907356 4.773285 5.187207 7.119064 45 H 4.584179 6.831609 6.000136 7.059257 6.641252 46 H 4.599205 5.581960 4.260971 5.806731 3.945579 47 H 2.674588 8.949791 7.729747 9.069297 8.158017 48 H 2.675619 8.054470 6.493981 8.154198 6.175062 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131720 4.675443 2.403591 0.000000 40 H 4.990404 6.194781 6.024043 4.948079 0.000000 41 H 4.508950 6.276572 4.742867 2.495743 4.297129 42 H 6.247712 7.042044 4.524316 5.262446 4.303723 43 H 6.831703 5.626768 6.640873 8.315178 9.350492 44 H 7.181755 8.308141 3.714359 4.576926 6.810722 45 H 7.950959 6.659778 7.492098 9.290215 11.199502 46 H 5.617958 5.090176 4.205233 5.936273 9.431942 47 H 9.705022 8.495796 8.823684 10.718792 13.287660 48 H 7.919666 7.341703 6.292744 8.001153 11.855537 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459962 7.592930 0.000000 44 H 5.556152 4.165025 9.356911 0.000000 45 H 11.634942 9.349122 2.297774 10.327178 0.000000 46 H 8.420654 7.811887 4.764480 7.317379 4.293870 47 H 13.172280 11.218725 4.718801 11.484660 2.456189 48 H 10.454773 9.996445 6.316746 8.892855 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627795608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206354885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000397 -0.000002699 -0.000001709 2 9 0.000000239 -0.000001802 -0.000000452 3 9 -0.000000172 0.000001450 0.000000097 4 8 -0.000000168 0.000001316 0.000000415 5 7 0.000000075 -0.000000704 0.000002401 6 7 0.000000142 -0.000000231 -0.000001236 7 7 -0.000000071 0.000000313 0.000003298 8 7 0.000000035 -0.000000537 0.000004227 9 7 -0.000000114 0.000001658 -0.000000124 10 6 -0.000000002 0.000000191 0.000000053 11 6 0.000000012 -0.000000364 -0.000001438 12 6 0.000000063 -0.000000873 0.000001131 13 6 -0.000000089 0.000000443 0.000000104 14 6 -0.000000140 0.000000895 -0.000002409 15 6 0.000000081 -0.000000964 -0.000001390 16 6 0.000000061 -0.000000515 -0.000000113 17 6 -0.000000267 0.000001804 0.000000263 18 6 0.000000101 -0.000001180 -0.000001186 19 6 0.000000065 -0.000000203 -0.000000147 20 6 -0.000000261 0.000002161 0.000000311 21 6 0.000000417 -0.000001490 0.000003103 22 6 0.000000317 -0.000002483 -0.000001645 23 6 -0.000000211 0.000001131 0.000000060 24 6 0.000000005 -0.000000564 -0.000001080 25 6 -0.000000006 0.000000455 0.000004137 26 6 0.000000251 -0.000001313 -0.000001335 27 6 -0.000000047 0.000000798 -0.000000542 28 6 0.000000153 -0.000000685 -0.000001290 29 6 -0.000000072 0.000001320 -0.000000135 30 6 0.000000006 0.000000597 -0.000000576 31 6 -0.000000518 0.000001028 -0.000000111 32 1 0.000000124 -0.000001096 -0.000001727 33 1 0.000000174 -0.000001163 0.000001236 34 1 0.000000285 -0.000002023 0.000000775 35 1 -0.000000236 0.000001691 -0.000002116 36 1 -0.000000211 0.000001343 -0.000002428 37 1 -0.000000098 0.000000549 -0.000003448 38 1 -0.000000170 0.000001347 0.000001446 39 1 -0.000000341 0.000002588 0.000000492 40 1 0.000000129 -0.000000997 -0.000000354 41 1 -0.000000425 0.000003191 0.000000522 42 1 0.000000304 -0.000002261 0.000002778 43 1 0.000000422 -0.000003345 -0.000001701 44 1 -0.000000142 0.000001224 0.000004981 45 1 0.000000295 -0.000002338 -0.000001812 46 1 -0.000000180 0.000001337 -0.000000215 47 1 0.000000124 -0.000001342 -0.000001372 48 1 -0.000000335 0.000002341 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000052 Search for a local minimum. Step number 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 57 95 101 102 120 135 DE= -7.73D-12 DEPred=-1.88D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00263 0.00274 0.00351 0.00419 0.00518 Eigenvalues --- 0.00596 0.00991 0.01128 0.01497 0.01594 Eigenvalues --- 0.01710 0.01854 0.01949 0.02042 0.02095 Eigenvalues --- 0.02100 0.02148 0.02155 0.02188 0.02197 Eigenvalues --- 0.02212 0.02216 0.02223 0.02235 0.02258 Eigenvalues --- 0.02276 0.02283 0.02319 0.02361 0.02455 Eigenvalues --- 0.02530 0.02774 0.02853 0.03926 0.04417 Eigenvalues --- 0.04972 0.05212 0.05571 0.05582 0.05654 Eigenvalues --- 0.05691 0.05984 0.06488 0.06817 0.07185 Eigenvalues --- 0.07598 0.08214 0.08561 0.09311 0.12234 Eigenvalues --- 0.13167 0.13938 0.15093 0.15334 0.15776 Eigenvalues --- 0.15920 0.15984 0.15993 0.16004 0.16008 Eigenvalues --- 0.16031 0.16073 0.16126 0.16382 0.16465 Eigenvalues --- 0.17438 0.19099 0.19872 0.21239 0.21856 Eigenvalues --- 0.22209 0.22573 0.22791 0.23342 0.23839 Eigenvalues --- 0.24208 0.24292 0.24456 0.24852 0.24971 Eigenvalues --- 0.25165 0.25532 0.25851 0.26286 0.27442 Eigenvalues --- 0.27945 0.29639 0.29786 0.31476 0.32484 Eigenvalues --- 0.32658 0.33339 0.33877 0.34352 0.34515 Eigenvalues --- 0.34612 0.34662 0.34706 0.35038 0.35232 Eigenvalues --- 0.35423 0.35503 0.35536 0.35614 0.35660 Eigenvalues --- 0.35720 0.35843 0.36004 0.36108 0.36355 Eigenvalues --- 0.37205 0.39450 0.41968 0.42140 0.42835 Eigenvalues --- 0.42973 0.43678 0.44288 0.45842 0.46013 Eigenvalues --- 0.46550 0.46652 0.47333 0.47613 0.47876 Eigenvalues --- 0.48095 0.49052 0.49588 0.50982 0.51639 Eigenvalues --- 0.52435 0.53690 0.55008 0.55880 0.61564 Eigenvalues --- 0.63567 0.66432 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.76297851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63146902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 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D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.445039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710371 2.595252 2 9 0 -3.549831 -0.978222 1.772336 3 9 0 -6.993185 -0.952012 -1.392020 4 8 0 -0.814882 0.230087 -1.271354 5 7 0 -2.110091 2.017355 0.699217 6 7 0 1.553244 -1.056707 0.251097 7 7 0 -1.842805 2.724436 -0.423211 8 7 0 -3.649912 3.570802 0.627710 9 7 0 8.624528 1.004056 -1.667004 10 6 0 -1.512281 -0.225101 -0.138767 11 6 0 -0.879977 -1.585521 0.283936 12 6 0 -1.358419 0.815111 0.998546 13 6 0 -2.998292 -0.432521 -0.467524 14 6 0 -0.817007 -2.562803 -0.894328 15 6 0 0.486858 -1.414905 0.895943 16 6 0 -3.943198 -0.794309 0.490859 17 6 0 -3.470597 -0.256794 -1.768117 18 6 0 2.655283 -0.988001 1.077177 19 6 0 -5.286949 -0.974742 0.214118 20 6 0 -4.810337 -0.427877 -2.099005 21 6 0 -3.193769 2.528169 1.301862 22 6 0 2.412476 -1.306175 2.384749 23 6 0 -5.696817 -0.783867 -1.096132 24 6 0 3.949628 -0.574727 0.501326 25 6 0 -2.793035 3.643548 -0.419591 26 6 0 5.148120 -0.723205 1.210008 27 6 0 3.983965 -0.018669 -0.783097 28 6 0 6.352232 -0.316883 0.657962 29 6 0 5.183000 0.389123 -1.346105 30 6 0 6.372910 0.242791 -0.624783 31 6 0 7.618184 0.663634 -1.201709 32 1 0 -1.534006 -2.002951 1.054646 33 1 0 -0.303012 1.077069 1.095191 34 1 0 -1.721723 0.427252 1.949155 35 1 0 -0.154822 -2.176457 -1.669791 36 1 0 -1.811704 -2.712821 -1.320740 37 1 0 -0.436260 -3.529572 -0.556722 38 1 0 -1.005256 1.178549 -1.369906 39 1 0 -2.756054 0.014959 -2.535251 40 1 0 -5.984591 -1.252070 0.993866 41 1 0 -5.164901 -0.289071 -3.112965 42 1 0 -3.601840 2.117730 2.214101 43 1 0 3.096834 -1.312833 3.220005 44 1 0 -2.862552 4.390553 -1.196934 45 1 0 5.149740 -1.171077 2.197601 46 1 0 3.056668 0.090863 -1.332821 47 1 0 7.276219 -0.436464 1.212055 48 1 0 5.201956 0.821454 -2.340073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446288 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603211 4.266615 6.291530 0.000000 5 N 5.071100 3.492552 6.085641 2.958892 0.000000 6 N 2.560268 5.325571 8.703577 3.095435 4.803196 7 N 5.961721 4.630771 6.401662 2.828029 1.353237 8 N 7.154754 4.691887 5.976004 4.775376 2.188461 9 N 9.349831 12.805214 15.742134 9.479347 11.038923 10 C 3.851551 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116451 6.370360 2.391568 3.829667 12 C 3.661446 2.935487 6.370881 2.406270 1.449137 13 C 5.012206 2.370433 4.133248 2.419188 2.855185 14 C 3.922248 4.134044 6.402150 2.818224 5.018894 15 C 1.745966 4.153747 7.835821 3.016239 4.308509 16 C 5.231407 1.353049 3.587831 3.733784 3.362908 17 C 6.247540 3.614075 3.610181 2.745296 3.620838 18 C 2.535068 6.243940 9.959477 4.363643 5.646574 19 C 6.538404 2.333588 2.343382 4.863911 4.390945 20 C 7.394978 4.108410 2.353587 4.132987 4.593532 21 C 5.937464 3.555686 5.814141 4.190671 1.341070 22 C 1.716224 6.002642 10.141789 5.113025 5.860075 23 C 7.493173 3.588235 1.340296 4.989198 4.892314 24 C 3.982659 7.617097 11.111808 5.146909 6.593803 25 C 7.096662 5.170884 6.301274 4.036125 2.088695 26 C 4.708264 8.719840 12.419106 6.528654 7.775166 27 C 4.968182 8.013056 11.033574 4.830032 6.593949 28 C 6.082094 9.986494 13.516878 7.442376 8.778455 29 C 6.286811 9.373187 12.249908 6.000455 7.747493 30 C 6.761081 10.280946 13.441306 7.216825 8.767175 31 C 8.192485 11.673269 14.701654 8.444490 10.004269 32 H 2.777002 2.372488 6.073985 3.303615 4.076894 33 H 3.338482 3.901869 7.420364 2.565136 2.075203 34 H 3.336949 2.312704 6.391724 3.351554 2.059515 35 H 4.386437 4.980973 6.952671 2.527031 5.198398 36 H 4.789841 3.949309 5.472959 3.107540 5.152071 37 H 3.830191 4.650615 7.094703 3.845659 5.928532 38 H 5.213150 4.582599 6.355712 0.972386 2.491090 39 H 6.453406 4.491302 4.493918 2.326341 3.858580 40 H 6.945155 2.570810 2.607633 5.835572 5.078160 41 H 8.347634 5.191295 2.596876 4.752234 5.402240 42 H 5.814349 3.127743 5.824830 4.845485 2.128442 43 H 2.453393 6.810718 11.099976 6.152596 6.675073 44 H 8.044213 6.173545 6.755974 4.637668 3.129482 45 H 4.442695 8.712094 12.664281 7.040854 8.069473 46 H 4.894763 7.377721 10.103991 3.874540 5.876729 47 H 6.784174 10.854067 14.514231 8.489848 9.715299 48 H 7.107568 9.835879 12.359832 6.139561 8.008339 6 7 8 9 10 6 N 0.000000 7 N 5.126878 0.000000 8 N 6.973415 2.255306 0.000000 9 N 7.611104 10.680439 12.748167 0.000000 10 C 3.200158 2.981597 4.423328 10.324787 0.000000 11 C 2.490239 4.472451 5.863308 10.042295 1.558598 12 C 3.541210 2.429310 3.603095 10.334413 1.548934 13 C 4.650001 3.362067 4.201279 11.772529 1.536012 14 C 3.032889 5.406395 6.925537 10.122356 2.553259 15 C 1.296654 4.929669 6.483987 8.868018 2.546137 16 C 5.507923 4.198659 4.377092 12.877819 2.574837 17 C 5.473214 3.653246 4.519140 12.161086 2.547703 18 C 1.378992 6.022138 7.793599 6.865181 4.407848 19 C 6.840785 5.094334 4.849012 14.176863 3.864533 20 C 6.812751 4.642371 4.977046 13.517864 3.841982 21 C 6.040660 2.199887 1.322737 12.280440 3.533172 22 C 2.313651 6.499067 7.976505 7.768105 4.789631 23 C 7.379218 5.254943 5.111222 14.443805 4.328870 24 C 2.457147 6.729898 8.657620 5.389703 5.510391 25 C 6.436798 1.322013 1.355127 11.784893 4.084805 26 C 3.735487 7.964086 9.807290 4.831774 6.813827 27 C 2.838218 6.450224 8.552822 4.833433 5.537734 28 C 4.872696 8.807791 10.731165 3.509084 7.905300 29 C 4.220972 7.461055 9.593714 3.510731 6.830938 30 C 5.068041 8.584705 10.634912 2.595290 7.913998 31 C 6.469444 9.714076 11.779999 1.159791 9.234992 32 H 3.327489 4.962621 5.977128 10.938248 2.141368 33 H 2.951471 2.718515 4.199879 9.345375 2.163476 34 H 3.976299 3.304518 3.917402 10.975164 2.197464 35 H 2.803773 5.331229 7.108105 9.337701 2.827459 36 H 4.066480 5.510925 6.830768 11.083772 2.770464 37 H 3.275021 6.411615 7.883258 10.192369 3.500291 38 H 3.764299 1.996869 4.087487 9.635946 1.934686 39 H 5.242352 3.554715 4.842243 11.456430 2.710671 40 H 7.576862 5.913975 5.370744 15.019876 4.726424 41 H 7.552461 5.229945 5.584483 13.925205 4.710794 42 H 6.364380 3.227649 2.151829 12.875842 3.923149 43 H 3.355993 7.346605 8.722871 7.733448 5.805898 44 H 7.160216 2.101066 2.149709 11.985088 4.924145 45 H 4.091056 8.422551 10.118491 5.633873 7.122921 46 H 2.466981 5.636304 7.805887 5.652138 4.732958 47 H 5.836144 9.788870 11.652467 3.490274 8.894218 48 H 4.853323 7.544823 9.732534 3.492902 7.142969 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896299 3.869159 2.494554 0.000000 16 C 3.170513 3.086918 1.393641 3.849595 4.491617 17 C 3.561987 3.642074 1.394810 3.622530 4.909163 18 C 3.672101 4.400818 5.887068 4.292276 2.217467 19 C 4.449644 4.387739 2.448794 4.871445 5.830564 20 C 4.739861 4.801623 2.438290 4.685706 6.164755 21 C 4.828276 2.528849 3.454653 6.032432 5.409216 22 C 3.915571 4.543243 6.178603 4.770851 2.436467 23 C 5.074366 5.076033 2.792961 5.197873 6.527205 24 C 4.939033 5.509468 7.016586 5.349870 3.585024 25 C 5.612299 3.474088 4.081516 6.530609 6.170597 26 C 6.159477 6.689259 8.322418 6.587495 4.722759 27 C 5.220299 5.693023 7.001627 5.434549 4.122913 28 C 7.352156 7.800741 9.418726 7.671490 5.972010 29 C 6.581485 6.961969 8.269253 6.702093 5.507726 30 C 7.534777 7.920619 9.396819 7.722624 6.301283 31 C 8.915412 9.243564 10.698137 9.036417 7.718567 32 H 1.093615 2.824084 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621741 34 H 2.744585 1.089074 2.865166 4.224256 3.062782 35 H 2.166127 4.185470 3.545713 1.090457 2.752219 36 H 2.171153 4.246277 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726573 38 H 3.223503 2.422061 2.716990 3.776153 3.753196 39 H 3.745533 3.883471 2.129417 3.619032 4.932958 40 H 5.164521 5.067024 3.424223 5.655725 6.474238 41 H 5.619635 5.710784 3.422446 5.384830 7.020059 42 H 4.984791 2.864843 3.749555 6.270966 5.561879 43 H 4.950746 5.414085 7.177979 5.814492 3.496235 44 H 6.468156 4.457166 4.879806 7.254308 7.021540 45 H 6.339666 6.909328 8.604579 6.862871 4.847291 46 H 4.573985 5.045077 6.138828 4.715886 3.720033 47 H 8.288864 8.727485 10.410887 8.628932 6.866782 48 H 7.047614 7.361042 8.504291 7.054877 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793877 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501175 4.154206 6.828275 4.223148 4.787212 22 C 6.651572 7.277228 1.367455 8.006412 8.546606 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766028 1.475713 9.249695 9.138943 25 C 4.674010 4.182138 7.305869 5.286757 4.844217 26 C 9.119994 9.130666 2.510378 10.485502 10.497983 27 C 8.066257 7.523129 2.483067 9.373280 8.901619 28 C 10.307849 10.118174 3.780685 11.666205 11.498528 29 C 9.384158 8.687925 3.762728 10.673062 10.054906 30 C 10.427958 9.922269 4.269926 11.753232 11.299918 31 C 11.775225 11.141323 5.705402 13.085538 12.508584 32 H 2.753703 3.842843 4.310542 3.980991 4.812558 33 H 4.137417 4.473401 3.607818 5.461304 5.725707 34 H 2.924686 4.164684 4.682037 4.205565 5.163175 35 H 4.574991 3.832642 4.105479 5.597496 4.991551 36 H 3.392028 2.997356 5.355276 4.177803 3.849477 37 H 4.569213 4.624474 4.322829 5.536293 5.579579 38 H 3.998265 2.880397 4.907311 5.047642 4.194142 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400890 4.638281 7.077411 4.050050 5.152035 43 H 7.568300 8.314309 2.211831 8.912772 9.570704 44 H 5.558708 4.721631 8.034110 6.054350 5.274928 45 H 9.259397 9.532735 2.740654 10.625311 10.872732 46 H 7.287486 6.550995 2.670795 8.552455 7.921231 47 H 11.248266 11.153823 4.655688 12.614231 12.531880 48 H 9.708692 8.758021 4.630040 10.943827 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877849 0.000000 23 C 4.794290 8.840247 0.000000 24 C 7.829236 2.538727 9.780057 0.000000 25 C 2.089990 7.711123 5.337759 8.006587 0.000000 26 C 8.953601 3.033747 11.087589 1.400236 9.207935 27 C 7.896411 3.763310 9.716021 1.400044 7.711790 28 C 9.981736 4.413862 12.185012 2.421472 10.024073 29 C 9.041985 4.946626 10.945721 2.421407 8.664112 30 C 10.022787 5.209762 12.122480 2.794415 9.778640 31 C 11.253563 6.621346 13.393867 4.229914 10.857489 32 H 4.831871 4.222486 4.841592 5.693525 5.970048 33 H 3.241123 3.836233 6.112128 4.600658 3.883503 34 H 2.645705 4.504011 5.151889 5.938383 4.135605 35 H 6.340302 4.877264 5.743005 4.911802 6.511193 36 H 6.021306 5.792495 4.343434 6.409705 6.494499 37 H 6.910457 4.659511 5.958466 5.393199 7.551612 38 H 3.708020 5.652626 5.092816 5.579101 3.189902 39 H 4.607739 7.257099 3.370056 7.384761 4.200481 40 H 4.708902 8.511652 2.161045 9.969458 6.012567 41 H 5.595793 9.416794 2.143682 9.809146 5.324050 42 H 1.080353 6.922733 4.875022 8.198023 3.149385 43 H 7.616053 1.079835 9.810054 2.943344 8.514866 44 H 3.134033 8.550268 5.900665 8.599063 1.080329 45 H 9.170654 2.746978 11.342240 2.161770 9.649766 46 H 7.207633 4.023310 8.800266 2.145806 6.904678 47 H 10.881992 5.078150 13.181354 3.404476 10.986293 48 H 9.309391 5.884892 11.086375 3.404585 8.693235 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805343 6.145134 8.074214 7.523549 8.389467 33 H 5.741865 4.806952 6.813703 6.043966 6.944226 34 H 7.004616 6.341840 8.210340 7.650843 8.496015 35 H 6.206963 4.750983 7.156690 5.931215 7.039609 36 H 7.668273 6.413836 8.735310 7.651704 8.729714 37 H 6.494793 5.649432 7.607921 6.896041 7.784610 38 H 6.938059 5.164301 7.776966 6.238451 7.474502 39 H 8.777688 6.964124 9.657515 8.036332 9.329511 40 H 11.147362 10.200539 12.376778 11.527535 12.552389 41 H 11.190844 9.444743 12.118788 10.519544 11.815033 42 H 9.254238 8.431598 10.364963 9.635173 10.538989 43 H 2.931812 4.299615 4.260704 5.300764 5.285360 44 H 9.803814 8.153975 10.512509 8.986913 10.140269 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257846 3.317154 0.000000 34 H 9.859903 2.596396 1.778836 0.000000 35 H 8.288838 3.058563 4.272297 4.725596 0.000000 36 H 10.016856 2.494692 4.740901 4.534355 1.776170 37 H 9.103464 2.476313 4.895683 4.856779 1.774557 38 H 8.640436 4.034845 2.565180 3.477635 3.474081 39 H 10.479691 4.295663 4.508392 4.620576 3.509663 40 H 13.911361 4.513893 6.141294 4.680250 6.475783 41 H 12.960240 5.787034 6.573650 6.163899 5.544896 42 H 11.818252 4.753975 3.635547 2.542194 6.738442 43 H 6.625751 5.158461 4.667486 5.278395 5.935421 44 H 11.123658 6.907354 4.773286 5.187207 7.119060 45 H 4.584178 6.831604 6.000164 7.059277 6.641227 46 H 4.599205 5.581965 4.260903 5.806681 3.945625 47 H 2.674587 8.949788 7.729759 9.069304 8.158001 48 H 2.675619 8.054474 6.493924 8.154153 6.175097 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811593 0.000000 39 H 3.131712 4.675438 2.403593 0.000000 40 H 4.990409 6.194782 6.024044 4.948079 0.000000 41 H 4.508944 6.276566 4.742869 2.495743 4.297129 42 H 6.247713 7.042043 4.524314 5.262447 4.303722 43 H 6.831697 5.626754 6.640890 8.315185 9.350491 44 H 7.181750 8.308137 3.714356 4.576926 6.810721 45 H 7.950937 6.659744 7.492118 9.290218 11.199503 46 H 5.617992 5.090228 4.205195 5.936272 9.431930 47 H 9.705008 8.495777 8.823696 10.718795 13.287660 48 H 7.919695 7.341747 6.292712 8.001153 11.855525 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459966 7.592947 0.000000 44 H 5.556156 4.165025 9.356936 0.000000 45 H 11.634942 9.349153 2.297787 10.327217 0.000000 46 H 8.420657 7.811822 4.764473 7.317306 4.293870 47 H 13.172281 11.218742 4.718807 11.484685 2.456190 48 H 10.454777 9.996382 6.316739 8.892779 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628890413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207449636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3422 3117. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000272 -0.000002671 -0.000001875 2 9 0.000000260 -0.000001837 -0.000000313 3 9 -0.000000286 0.000001456 0.000000067 4 8 -0.000000155 0.000001292 0.000000466 5 7 -0.000000046 -0.000000597 0.000002408 6 7 -0.000000173 -0.000000379 -0.000001087 7 7 0.000000116 0.000000604 0.000002888 8 7 0.000000385 -0.000000729 0.000004367 9 7 -0.000000341 0.000001585 0.000000005 10 6 -0.000000063 0.000000049 0.000000099 11 6 0.000000069 -0.000000237 -0.000001365 12 6 0.000000317 -0.000001285 0.000001050 13 6 -0.000000035 0.000000496 0.000000037 14 6 -0.000000172 0.000000894 -0.000002415 15 6 0.000000182 -0.000000959 -0.000001472 16 6 0.000000142 -0.000000462 -0.000000294 17 6 -0.000000183 0.000001844 0.000000388 18 6 0.000000271 -0.000001095 -0.000001376 19 6 -0.000000148 -0.000000201 -0.000000295 20 6 -0.000000387 0.000002128 0.000000334 21 6 -0.000000115 -0.000001243 0.000003205 22 6 0.000000343 -0.000002443 -0.000001480 23 6 0.000000037 0.000001129 0.000000201 24 6 0.000000173 -0.000000571 -0.000000968 25 6 -0.000000081 0.000000212 0.000004280 26 6 0.000000084 -0.000001306 -0.000001435 27 6 -0.000000188 0.000000756 -0.000000386 28 6 -0.000000011 -0.000000677 -0.000001096 29 6 -0.000000142 0.000001267 -0.000000253 30 6 -0.000000057 0.000000541 -0.000000475 31 6 0.000000047 0.000001223 -0.000000423 32 1 0.000000180 -0.000001115 -0.000001734 33 1 0.000000166 -0.000001117 0.000001245 34 1 0.000000235 -0.000001957 0.000000754 35 1 -0.000000266 0.000001659 -0.000002080 36 1 -0.000000200 0.000001332 -0.000002436 37 1 -0.000000097 0.000000529 -0.000003481 38 1 -0.000000182 0.000001453 0.000001418 39 1 -0.000000339 0.000002595 0.000000489 40 1 0.000000167 -0.000000998 -0.000000343 41 1 -0.000000429 0.000003207 0.000000510 42 1 0.000000301 -0.000002244 0.000002761 43 1 0.000000497 -0.000003322 -0.000001663 44 1 -0.000000123 0.000001211 0.000005012 45 1 0.000000283 -0.000002304 -0.000001784 46 1 -0.000000192 0.000001262 -0.000000291 47 1 0.000000190 -0.000001278 -0.000001326 48 1 -0.000000308 0.000002302 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005012 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000081 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 57 65 95 101 102 120 136 DE= 6.91D-11 DEPred=-1.45D-11 R=-4.78D+00 Trust test=-4.78D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00204 0.00270 0.00278 0.00404 0.00439 Eigenvalues --- 0.00589 0.00978 0.01127 0.01498 0.01604 Eigenvalues --- 0.01716 0.01856 0.01929 0.02044 0.02092 Eigenvalues --- 0.02101 0.02152 0.02160 0.02188 0.02197 Eigenvalues --- 0.02209 0.02216 0.02227 0.02235 0.02257 Eigenvalues --- 0.02276 0.02283 0.02311 0.02356 0.02450 Eigenvalues --- 0.02530 0.02775 0.02852 0.03904 0.04426 Eigenvalues --- 0.04986 0.05209 0.05570 0.05590 0.05666 Eigenvalues --- 0.05693 0.05932 0.06493 0.06779 0.07162 Eigenvalues --- 0.07714 0.08217 0.08470 0.09314 0.12202 Eigenvalues --- 0.13133 0.14020 0.15097 0.15348 0.15749 Eigenvalues --- 0.15921 0.15976 0.15992 0.16003 0.16008 Eigenvalues --- 0.16028 0.16066 0.16124 0.16376 0.16429 Eigenvalues --- 0.17467 0.19223 0.20070 0.21156 0.21848 Eigenvalues --- 0.22155 0.22573 0.22777 0.23301 0.23823 Eigenvalues --- 0.24170 0.24301 0.24431 0.24840 0.24971 Eigenvalues --- 0.25164 0.25519 0.25826 0.26373 0.27395 Eigenvalues --- 0.27967 0.29469 0.29677 0.31462 0.32412 Eigenvalues --- 0.32565 0.33353 0.33932 0.34378 0.34512 Eigenvalues --- 0.34621 0.34632 0.34723 0.34946 0.35201 Eigenvalues --- 0.35411 0.35499 0.35525 0.35597 0.35657 Eigenvalues --- 0.35720 0.35825 0.36003 0.36061 0.36312 Eigenvalues --- 0.37263 0.39348 0.41957 0.42121 0.42685 Eigenvalues --- 0.42900 0.43625 0.44329 0.45848 0.46116 Eigenvalues --- 0.46466 0.46651 0.47349 0.47592 0.47882 Eigenvalues --- 0.48064 0.49063 0.49581 0.50956 0.51694 Eigenvalues --- 0.52506 0.53703 0.54966 0.55810 0.61385 Eigenvalues --- 0.63682 0.66474 1.28186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.30431169D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40591 0.59409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 -0.00000 -0.00000 -0.91327 D31 1.25626 0.00000 -0.00000 0.00000 -0.00000 1.25626 D32 -2.98095 -0.00000 -0.00000 0.00000 -0.00000 -2.98095 D33 -2.98383 -0.00000 -0.00000 0.00000 -0.00000 -2.98383 D34 -0.81430 0.00000 -0.00000 0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D36 1.18260 -0.00000 -0.00000 0.00000 -0.00000 1.18260 D37 -2.93106 0.00000 -0.00000 0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 -0.00000 0.00000 -0.00000 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.423212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710362 2.595252 2 9 0 -3.549833 -0.978234 1.772331 3 9 0 -6.993185 -0.952004 -1.392027 4 8 0 -0.814881 0.230091 -1.271351 5 7 0 -2.110094 2.017351 0.699225 6 7 0 1.553246 -1.056712 0.251094 7 7 0 -1.842806 2.724436 -0.423200 8 7 0 -3.649912 3.570801 0.627726 9 7 0 8.624530 1.004049 -1.667008 10 6 0 -1.512281 -0.225102 -0.138766 11 6 0 -0.879976 -1.585523 0.283933 12 6 0 -1.358422 0.815106 0.998551 13 6 0 -2.998292 -0.432522 -0.467525 14 6 0 -0.817007 -2.562802 -0.894333 15 6 0 0.486858 -1.414906 0.895940 16 6 0 -3.943198 -0.794313 0.490855 17 6 0 -3.470596 -0.256787 -1.768118 18 6 0 2.655283 -0.987999 1.077176 19 6 0 -5.286950 -0.974744 0.214112 20 6 0 -4.810336 -0.427867 -2.099008 21 6 0 -3.193770 2.528164 1.301873 22 6 0 2.412473 -1.306164 2.384749 23 6 0 -5.696817 -0.783862 -1.096137 24 6 0 3.949628 -0.574727 0.501324 25 6 0 -2.793035 3.643550 -0.419575 26 6 0 5.148117 -0.723178 1.210018 27 6 0 3.983970 -0.018698 -0.783112 28 6 0 6.352229 -0.316858 0.657971 29 6 0 5.183005 0.389091 -1.346120 30 6 0 6.372911 0.242786 -0.624787 31 6 0 7.618186 0.663628 -1.201713 32 1 0 -1.534004 -2.002955 1.054642 33 1 0 -0.303015 1.077064 1.095199 34 1 0 -1.721728 0.427244 1.949158 35 1 0 -0.154822 -2.176454 -1.669796 36 1 0 -1.811704 -2.712820 -1.320745 37 1 0 -0.436259 -3.529572 -0.556731 38 1 0 -1.005255 1.178553 -1.369900 39 1 0 -2.756052 0.014970 -2.535250 40 1 0 -5.984592 -1.252076 0.993858 41 1 0 -5.164900 -0.289055 -3.112967 42 1 0 -3.601842 2.117721 2.214111 43 1 0 3.096831 -1.312817 3.220007 44 1 0 -2.862551 4.390559 -1.196914 45 1 0 5.149734 -1.171027 2.197621 46 1 0 3.056676 0.090813 -1.332845 47 1 0 7.276212 -0.436418 1.212074 48 1 0 5.201965 0.821399 -2.340098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603204 4.266615 6.291530 0.000000 5 N 5.071087 3.492554 6.085638 2.958892 0.000000 6 N 2.560267 5.325573 8.703579 3.095435 4.803200 7 N 5.961708 4.630773 6.401659 2.828029 1.353237 8 N 7.154740 4.691892 5.976005 4.775378 2.188460 9 N 9.349831 12.805218 15.742134 9.479348 11.038930 10 C 3.851545 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661434 2.935488 6.370879 2.406269 1.449137 13 C 5.012202 2.370434 4.133248 2.419189 2.855184 14 C 3.922253 4.134041 6.402152 2.818226 5.018895 15 C 1.745966 4.153748 7.835823 3.016237 4.308508 16 C 5.231405 1.353050 3.587831 3.733784 3.362908 17 C 6.247538 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243941 9.959477 4.363640 5.646573 19 C 6.538403 2.333588 2.343382 4.863911 4.390943 20 C 7.394977 4.108410 2.353587 4.132987 4.593529 21 C 5.937451 3.555690 5.814139 4.190673 1.341070 22 C 1.716224 6.002640 10.141789 5.113019 5.860064 23 C 7.493172 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617099 11.111808 5.146907 6.593805 25 C 7.096649 5.170888 6.301273 4.036127 2.088695 26 C 4.708263 8.719838 12.419107 6.528648 7.775154 27 C 4.968183 8.013063 11.033575 4.830035 6.593969 28 C 6.082093 9.986494 13.516878 7.442372 8.778448 29 C 6.286812 9.373195 12.249908 6.000459 7.747513 30 C 6.761081 10.280949 13.441306 7.216825 8.767181 31 C 8.192485 11.673272 14.701654 8.444490 10.004277 32 H 2.777002 2.372487 6.073989 3.303615 4.076894 33 H 3.338467 3.901869 7.420362 2.565136 2.075203 34 H 3.336938 2.312705 6.391722 3.351554 2.059515 35 H 4.386442 4.980971 6.952671 2.527033 5.198399 36 H 4.789845 3.949304 5.472961 3.107542 5.152071 37 H 3.830201 4.650613 7.094707 3.845660 5.928533 38 H 5.213141 4.582599 6.355711 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326341 3.858578 40 H 6.945155 2.570809 2.607633 5.835572 5.078159 41 H 8.347633 5.191295 2.596876 4.752234 5.402236 42 H 5.814337 3.127749 5.824830 4.845487 2.128442 43 H 2.453393 6.810716 11.099976 6.152588 6.675059 44 H 8.044200 6.173549 6.755973 4.637671 3.129481 45 H 4.442694 8.712089 12.664281 7.040847 8.069451 46 H 4.894764 7.377732 10.103993 3.874549 5.876764 47 H 6.784173 10.854064 14.514230 8.489842 9.715284 48 H 7.107570 9.835889 12.359833 6.139568 8.008370 6 7 8 9 10 6 N 0.000000 7 N 5.126882 0.000000 8 N 6.973419 2.255306 0.000000 9 N 7.611104 10.680446 12.748174 0.000000 10 C 3.200159 2.981598 4.423330 10.324789 0.000000 11 C 2.490239 4.472452 5.863310 10.042295 1.558598 12 C 3.541214 2.429310 3.603095 10.334420 1.548933 13 C 4.650002 3.362067 4.201282 11.772531 1.536012 14 C 3.032888 5.406396 6.925540 10.122355 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507925 4.198660 4.377096 12.877821 2.574837 17 C 5.473215 3.653244 4.519142 12.161086 2.547703 18 C 1.378992 6.022135 7.793596 6.865181 4.407847 19 C 6.840787 5.094333 4.849015 14.176865 3.864532 20 C 6.812752 4.642368 4.977047 13.517863 3.841982 21 C 6.040664 2.199887 1.322737 12.280448 3.533174 22 C 2.313651 6.499056 7.976492 7.768106 4.789626 23 C 7.379220 5.254941 5.111224 14.443805 4.328870 24 C 2.457147 6.729898 8.657620 5.389703 5.510391 25 C 6.436801 1.322013 1.355127 11.784899 4.084807 26 C 3.735489 7.964073 9.807274 4.831774 6.813824 27 C 2.838217 6.450244 8.552842 4.833434 5.537740 28 C 4.872697 8.807781 10.731152 3.509084 7.905298 29 C 4.220971 7.461075 9.593736 3.510731 6.830944 30 C 5.068041 8.584710 10.634917 2.595290 7.914000 31 C 6.469445 9.714082 11.780005 1.159790 9.234994 32 H 3.327488 4.962621 5.977130 10.938248 2.141368 33 H 2.951477 2.718516 4.199877 9.345383 2.163476 34 H 3.976304 3.304518 3.917401 10.975172 2.197464 35 H 2.803773 5.331231 7.108108 9.337700 2.827459 36 H 4.066480 5.510926 6.830771 11.083771 2.770464 37 H 3.275019 6.411617 7.883260 10.192366 3.500292 38 H 3.764300 1.996870 4.087489 9.635948 1.934687 39 H 5.242353 3.554713 4.842245 11.456429 2.710671 40 H 7.576864 5.913974 5.370747 15.019879 4.726423 41 H 7.552462 5.229941 5.584484 13.925203 4.710794 42 H 6.364384 3.227649 2.151829 12.875851 3.923151 43 H 3.355993 7.346590 8.722854 7.733449 5.805893 44 H 7.160220 2.101066 2.149709 11.985094 4.924148 45 H 4.091059 8.422527 10.118462 5.633873 7.122915 46 H 2.466977 5.636342 7.805925 5.652138 4.732969 47 H 5.836146 9.788852 11.652444 3.490275 8.894214 48 H 4.853321 7.544856 9.732569 3.492902 7.142977 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491618 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400817 5.887067 4.292278 2.217467 19 C 4.449645 4.387738 2.448794 4.871444 5.830566 20 C 4.739863 4.801621 2.438290 4.685709 6.164757 21 C 4.828277 2.528849 3.454655 6.032434 5.409215 22 C 3.915571 4.543235 6.178600 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509470 7.016586 5.349870 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170596 26 C 6.159479 6.689251 8.322416 6.587504 4.722760 27 C 5.220297 5.693040 7.001630 5.434539 4.122912 28 C 7.352157 7.800736 9.418724 7.671497 5.972011 29 C 6.581483 6.961985 8.269256 6.702084 5.507725 30 C 7.534777 7.920624 9.396820 7.722623 6.301284 31 C 8.915413 9.243570 10.698139 9.036416 7.718568 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062782 35 H 2.166127 4.185470 3.545712 1.090457 2.752219 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776154 3.753194 39 H 3.745535 3.883470 2.129417 3.619035 4.932959 40 H 5.164522 5.067022 3.424223 5.655724 6.474239 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984792 2.864844 3.749558 6.270967 5.561880 43 H 4.950746 5.414074 7.177975 5.814497 3.496236 44 H 6.468158 4.457167 4.879809 7.254312 7.021539 45 H 6.339670 6.909311 8.604575 6.862886 4.847294 46 H 4.573981 5.045106 6.138834 4.715865 3.720031 47 H 8.288866 8.727475 10.410884 8.628943 6.866783 48 H 7.047611 7.361066 8.504296 7.054862 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154206 6.828273 4.223149 4.787211 22 C 6.651570 7.277225 1.367455 8.006411 8.546605 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895888 7.766027 1.475713 9.249696 9.138942 25 C 4.674012 4.182139 7.305865 5.286758 4.844216 26 C 9.119993 9.130664 2.510378 10.485501 10.497982 27 C 8.066261 7.523130 2.483067 9.373283 8.901619 28 C 10.307848 10.118172 3.780685 11.666204 11.498527 29 C 9.384163 8.687926 3.762728 10.673066 10.054905 30 C 10.427960 9.922269 4.269926 11.753234 11.299917 31 C 11.775228 11.141322 5.705402 13.085540 12.508583 32 H 2.753704 3.842846 4.310542 3.980994 4.812562 33 H 4.137417 4.473400 3.607816 5.461303 5.725706 34 H 2.924685 4.164682 4.682038 4.205564 5.163173 35 H 4.574989 3.832642 4.105481 5.597495 4.991551 36 H 3.392025 2.997360 5.355278 4.177802 3.849480 37 H 4.569212 4.624477 4.322832 5.536294 5.579583 38 H 3.998265 2.880396 4.907307 5.047642 4.194141 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400894 4.638282 7.077410 4.050053 5.152035 43 H 7.568297 8.314306 2.211831 8.912770 9.570702 44 H 5.558711 4.721632 8.034106 6.054352 5.274928 45 H 9.259394 9.532733 2.740654 10.625309 10.872731 46 H 7.287494 6.550997 2.670796 8.552460 7.921231 47 H 11.248263 11.153820 4.655688 12.614229 12.531879 48 H 9.708699 8.758022 4.630040 10.943832 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877838 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829237 2.538727 9.780058 0.000000 25 C 2.089990 7.711110 5.337759 8.006586 0.000000 26 C 8.953588 3.033745 11.087589 1.400235 9.207919 27 C 7.896431 3.763311 9.716023 1.400044 7.711810 28 C 9.981727 4.413861 12.185012 2.421472 10.024061 29 C 9.042006 4.946628 10.945723 2.421408 8.664133 30 C 10.022793 5.209762 12.122480 2.794415 9.778644 31 C 11.253570 6.621347 13.393867 4.229914 10.857495 32 H 4.831872 4.222486 4.841596 5.693525 5.970050 33 H 3.241122 3.836221 6.112127 4.600660 3.883502 34 H 2.645705 4.504005 5.151887 5.938387 4.135604 35 H 6.340304 4.877269 5.743005 4.911803 6.511196 36 H 6.021308 5.792498 4.343436 6.409705 6.494502 37 H 6.910459 4.659519 5.958469 5.393199 7.551615 38 H 3.708021 5.652617 5.092816 5.579099 3.189903 39 H 4.607739 7.257096 3.370056 7.384759 4.200481 40 H 4.708903 8.511652 2.161045 9.969460 6.012569 41 H 5.595792 9.416792 2.143682 9.809145 5.324048 42 H 1.080353 6.922724 4.875023 8.198026 3.149385 43 H 7.616038 1.079835 9.810052 2.943344 8.514849 44 H 3.134033 8.550254 5.900665 8.599062 1.080329 45 H 9.170629 2.746975 11.342240 2.161770 9.649738 46 H 7.207669 4.023313 8.800268 2.145806 6.904717 47 H 10.881973 5.078148 13.181352 3.404476 10.986271 48 H 9.309424 5.884894 11.086377 3.404585 8.693271 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805344 6.145133 8.074215 7.523547 8.389467 33 H 5.741855 4.806973 6.813697 6.043986 6.944233 34 H 7.004610 6.341857 8.210337 7.650859 8.496022 35 H 6.206972 4.750971 7.156698 5.931205 7.039608 36 H 7.668281 6.413827 8.735316 7.651696 8.729713 37 H 6.494805 5.649417 7.607930 6.896027 7.784608 38 H 6.938051 5.164310 7.776959 6.238460 7.474503 39 H 8.777686 6.964124 9.657513 8.036331 9.329509 40 H 11.147361 10.200543 12.376777 11.527539 12.552391 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254226 8.431618 10.364955 9.635193 10.538996 43 H 2.931809 4.299618 4.260702 5.300767 5.285361 44 H 9.803797 8.153995 10.512495 8.986934 10.140272 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257854 3.317152 0.000000 34 H 9.859911 2.596395 1.778836 0.000000 35 H 8.288837 3.058563 4.272299 4.725597 0.000000 36 H 10.016855 2.494692 4.740901 4.534353 1.776170 37 H 9.103461 2.476313 4.895684 4.856778 1.774556 38 H 8.640438 4.034845 2.565181 3.477635 3.474082 39 H 10.479689 4.295667 4.508391 4.620575 3.509665 40 H 13.911363 4.513895 6.141293 4.680248 6.475782 41 H 12.960238 5.787039 6.573649 6.163897 5.544898 42 H 11.818260 4.753977 3.635546 2.542193 6.738444 43 H 6.625752 5.158462 4.667472 5.278387 5.935427 44 H 11.123663 6.907356 4.773285 5.187207 7.119064 45 H 4.584178 6.831607 6.000143 7.059262 6.641244 46 H 4.599205 5.581962 4.260940 5.806708 3.945600 47 H 2.674587 8.949790 7.729746 9.069296 8.158013 48 H 2.675619 8.054472 6.493954 8.154176 6.175079 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131718 4.675442 2.403592 0.000000 40 H 4.990407 6.194782 6.024044 4.948079 0.000000 41 H 4.508949 6.276570 4.742868 2.495743 4.297129 42 H 6.247714 7.042045 4.524316 5.262448 4.303724 43 H 6.831701 5.626763 6.640879 8.315181 9.350490 44 H 7.181755 8.308141 3.714358 4.576927 6.810723 45 H 7.950952 6.659767 7.492104 9.290216 11.199501 46 H 5.617973 5.090200 4.205215 5.936273 9.431936 47 H 9.705019 8.495792 8.823686 10.718793 13.287658 48 H 7.919680 7.341724 6.292728 8.001152 11.855531 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459963 7.592934 0.000000 44 H 5.556155 4.165025 9.356918 0.000000 45 H 11.634942 9.349129 2.297779 10.327188 0.000000 46 H 8.420655 7.811857 4.764477 7.317345 4.293870 47 H 13.172280 11.218725 4.718803 11.484662 2.456189 48 H 10.454774 9.996414 6.316743 8.892817 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629337690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207896971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2308 1664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000377 -0.000002715 -0.000001728 2 9 0.000000243 -0.000001803 -0.000000433 3 9 -0.000000170 0.000001447 0.000000097 4 8 -0.000000178 0.000001287 0.000000425 5 7 0.000000151 -0.000000737 0.000002388 6 7 0.000000143 -0.000000214 -0.000001214 7 7 -0.000000057 0.000000407 0.000003190 8 7 0.000000090 -0.000000599 0.000004211 9 7 -0.000000292 0.000001601 -0.000000043 10 6 0.000000005 0.000000177 0.000000058 11 6 0.000000024 -0.000000335 -0.000001424 12 6 0.000000120 -0.000000974 0.000001136 13 6 -0.000000050 0.000000468 0.000000086 14 6 -0.000000140 0.000000894 -0.000002415 15 6 0.000000047 -0.000000966 -0.000001382 16 6 0.000000045 -0.000000513 -0.000000102 17 6 -0.000000278 0.000001801 0.000000250 18 6 0.000000198 -0.000001156 -0.000001223 19 6 0.000000032 -0.000000199 -0.000000174 20 6 -0.000000275 0.000002152 0.000000327 21 6 0.000000243 -0.000001346 0.000003145 22 6 0.000000328 -0.000002484 -0.000001675 23 6 -0.000000185 0.000001138 0.000000064 24 6 0.000000030 -0.000000575 -0.000001051 25 6 -0.000000026 0.000000403 0.000004207 26 6 0.000000068 -0.000001335 -0.000001379 27 6 -0.000000120 0.000000739 -0.000000399 28 6 0.000000101 -0.000000867 -0.000000946 29 6 -0.000000394 0.000001373 -0.000000296 30 6 -0.000000197 0.000000534 -0.000000488 31 6 0.000000209 0.000001272 -0.000000442 32 1 0.000000125 -0.000001096 -0.000001732 33 1 0.000000171 -0.000001148 0.000001238 34 1 0.000000275 -0.000002020 0.000000782 35 1 -0.000000236 0.000001690 -0.000002116 36 1 -0.000000206 0.000001344 -0.000002427 37 1 -0.000000099 0.000000548 -0.000003449 38 1 -0.000000176 0.000001373 0.000001447 39 1 -0.000000335 0.000002585 0.000000493 40 1 0.000000132 -0.000000994 -0.000000353 41 1 -0.000000424 0.000003188 0.000000519 42 1 0.000000313 -0.000002275 0.000002782 43 1 0.000000421 -0.000003352 -0.000001696 44 1 -0.000000138 0.000001213 0.000004982 45 1 0.000000323 -0.000002341 -0.000001852 46 1 -0.000000158 0.000001366 -0.000000218 47 1 0.000000216 -0.000001356 -0.000001374 48 1 -0.000000298 0.000002398 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000080 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 57 95 101 102 120 137 DE= -7.14D-11 DEPred=-2.42D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00248 0.00274 0.00363 0.00410 0.00578 Eigenvalues --- 0.00650 0.01001 0.01128 0.01491 0.01584 Eigenvalues --- 0.01711 0.01855 0.01937 0.02041 0.02097 Eigenvalues --- 0.02103 0.02150 0.02159 0.02188 0.02196 Eigenvalues --- 0.02216 0.02218 0.02225 0.02235 0.02258 Eigenvalues --- 0.02277 0.02283 0.02319 0.02359 0.02458 Eigenvalues --- 0.02528 0.02776 0.02841 0.03925 0.04435 Eigenvalues --- 0.04954 0.05206 0.05535 0.05574 0.05636 Eigenvalues --- 0.05691 0.05988 0.06496 0.06831 0.07229 Eigenvalues --- 0.07629 0.08208 0.08638 0.09306 0.12215 Eigenvalues --- 0.13232 0.13775 0.15046 0.15340 0.15765 Eigenvalues --- 0.15919 0.15987 0.15993 0.16004 0.16008 Eigenvalues --- 0.16030 0.16075 0.16127 0.16381 0.16501 Eigenvalues --- 0.17435 0.18755 0.20049 0.21286 0.21861 Eigenvalues --- 0.22196 0.22575 0.22802 0.23358 0.23868 Eigenvalues --- 0.24213 0.24275 0.24437 0.24838 0.24973 Eigenvalues --- 0.25177 0.25533 0.25852 0.26275 0.27424 Eigenvalues --- 0.27873 0.29669 0.29800 0.31512 0.32489 Eigenvalues --- 0.32603 0.33406 0.33922 0.34353 0.34522 Eigenvalues --- 0.34620 0.34644 0.34697 0.35026 0.35199 Eigenvalues --- 0.35424 0.35501 0.35550 0.35612 0.35652 Eigenvalues --- 0.35720 0.35844 0.36011 0.36114 0.36339 Eigenvalues --- 0.37251 0.39773 0.41998 0.42174 0.42714 Eigenvalues --- 0.42934 0.43699 0.44157 0.45833 0.46116 Eigenvalues --- 0.46497 0.46650 0.47331 0.47587 0.47871 Eigenvalues --- 0.48087 0.49068 0.49630 0.50853 0.51527 Eigenvalues --- 0.52400 0.53663 0.54965 0.55924 0.61754 Eigenvalues --- 0.63627 0.66444 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.46152214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48116081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95313 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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2.11144 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 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-0.00532 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.009423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757868 -1.710402 2.595249 2 9 0 -3.549826 -0.978200 1.772344 3 9 0 -6.993189 -0.952012 -1.392003 4 8 0 -0.814883 0.230075 -1.271363 5 7 0 -2.110078 2.017360 0.699202 6 7 0 1.553240 -1.056703 0.251100 7 7 0 -1.842794 2.724432 -0.423233 8 7 0 -3.649903 3.570804 0.627682 9 7 0 8.624519 1.004090 -1.666987 10 6 0 -1.512279 -0.225103 -0.138770 11 6 0 -0.879980 -1.585523 0.283940 12 6 0 -1.358409 0.815116 0.998536 13 6 0 -2.998292 -0.432521 -0.467521 14 6 0 -0.817015 -2.562812 -0.894319 15 6 0 0.486856 -1.414911 0.895944 16 6 0 -3.943196 -0.794298 0.490868 17 6 0 -3.470600 -0.256804 -1.768115 18 6 0 2.655282 -0.988011 1.077178 19 6 0 -5.286949 -0.974731 0.214131 20 6 0 -4.810341 -0.427887 -2.098998 21 6 0 -3.193756 2.528178 1.301843 22 6 0 2.412479 -1.306204 2.384745 23 6 0 -5.696820 -0.783868 -1.096119 24 6 0 3.949625 -0.574728 0.501329 25 6 0 -2.793026 3.643543 -0.419619 26 6 0 5.148122 -0.723239 1.209996 27 6 0 3.983955 -0.018628 -0.783076 28 6 0 6.352233 -0.316908 0.657953 29 6 0 5.182988 0.389174 -1.346080 30 6 0 6.372903 0.242808 -0.624774 31 6 0 7.618176 0.663661 -1.201696 32 1 0 -1.534011 -2.002945 1.054651 33 1 0 -0.303001 1.077070 1.095173 34 1 0 -1.721710 0.427264 1.949149 35 1 0 -0.154828 -2.176474 -1.669785 36 1 0 -1.811712 -2.712828 -1.320731 37 1 0 -0.436273 -3.529581 -0.556708 38 1 0 -1.005254 1.178537 -1.369921 39 1 0 -2.756058 0.014941 -2.535253 40 1 0 -5.984589 -1.252050 0.993883 41 1 0 -5.164908 -0.289090 -3.112958 42 1 0 -3.601826 2.117744 2.214086 43 1 0 3.096841 -1.312874 3.219999 44 1 0 -2.862545 4.390541 -1.196969 45 1 0 5.149746 -1.171145 2.197574 46 1 0 3.056654 0.090930 -1.332788 47 1 0 7.276223 -0.436516 1.212034 48 1 0 5.201939 0.821539 -2.340034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446293 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603225 4.266614 6.291530 0.000000 5 N 5.071126 3.492548 6.085645 2.958892 0.000000 6 N 2.560268 5.325564 8.703574 3.095433 4.803183 7 N 5.961747 4.630767 6.401665 2.828028 1.353237 8 N 7.154781 4.691876 5.975998 4.775372 2.188461 9 N 9.349830 12.805200 15.742133 9.479342 11.038892 10 C 3.851563 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370356 2.391568 3.829667 12 C 3.661470 2.935485 6.370884 2.406270 1.449137 13 C 5.012212 2.370433 4.133248 2.419188 2.855185 14 C 3.922237 4.134047 6.402147 2.818224 5.018894 15 C 1.745966 4.153745 7.835818 3.016243 4.308510 16 C 5.231412 1.353049 3.587831 3.733784 3.362907 17 C 6.247546 3.614075 3.610180 2.745296 3.620841 18 C 2.535068 6.243934 9.959474 4.363648 5.646572 19 C 6.538405 2.333588 2.343382 4.863910 4.390946 20 C 7.394981 4.108410 2.353587 4.132987 4.593536 21 C 5.937490 3.555677 5.814139 4.190669 1.341071 22 C 1.716224 6.002641 10.141788 5.113037 5.860090 23 C 7.493174 3.588235 1.340295 4.989198 4.892318 24 C 3.982658 7.617088 11.111805 5.146910 6.593790 25 C 7.096689 5.170876 6.301272 4.036121 2.088695 26 C 4.708264 8.719836 12.419104 6.528658 7.775169 27 C 4.968181 8.013040 11.033571 4.830024 6.593909 28 C 6.082093 9.986488 13.516876 7.442379 8.778451 29 C 6.286810 9.373171 12.249905 6.000446 7.747450 30 C 6.761080 10.280934 13.441304 7.216822 8.767150 31 C 8.192484 11.673255 14.701653 8.444485 10.004241 32 H 2.777000 2.372488 6.073977 3.303615 4.076893 33 H 3.338513 3.901867 7.420366 2.565135 2.075203 34 H 3.336969 2.312704 6.391728 3.351555 2.059515 35 H 4.386428 4.980977 6.952672 2.527032 5.198398 36 H 4.789832 3.949315 5.472956 3.107537 5.152070 37 H 3.830172 4.650618 7.094697 3.845659 5.928532 38 H 5.213169 4.582597 6.355713 0.972386 2.491090 39 H 6.453412 4.491302 4.493918 2.326341 3.858584 40 H 6.945155 2.570811 2.607633 5.835572 5.078161 41 H 8.347636 5.191295 2.596876 4.752233 5.402246 42 H 5.814371 3.127732 5.824828 4.845482 2.128442 43 H 2.453393 6.810719 11.099976 6.152610 6.675094 44 H 8.044240 6.173536 6.755970 4.637664 3.129481 45 H 4.442695 8.712095 12.664278 7.040862 8.069493 46 H 4.894761 7.377701 10.103988 3.874524 5.876669 47 H 6.784174 10.854064 14.514229 8.489853 9.715305 48 H 7.107567 9.835859 12.359830 6.139547 8.008279 6 7 8 9 10 6 N 0.000000 7 N 5.126867 0.000000 8 N 6.973402 2.255307 0.000000 9 N 7.611104 10.680409 12.748135 0.000000 10 C 3.200152 2.981596 4.423323 10.324778 0.000000 11 C 2.490239 4.472450 5.863304 10.042296 1.558598 12 C 3.541196 2.429309 3.603095 10.334388 1.548934 13 C 4.649997 3.362066 4.201271 11.772523 1.536012 14 C 3.032896 5.406394 6.925531 10.122370 2.553259 15 C 1.296654 4.929671 6.483987 8.868018 2.546138 16 C 5.507918 4.198658 4.377082 12.877810 2.574837 17 C 5.473211 3.653249 4.519134 12.161085 2.547703 18 C 1.378992 6.022138 7.793599 6.865180 4.407848 19 C 6.840780 5.094334 4.849003 14.176857 3.864533 20 C 6.812748 4.642374 4.977040 13.517864 3.841982 21 C 6.040647 2.199887 1.322737 12.280408 3.533169 22 C 2.313652 6.499086 7.976525 7.768104 4.789639 23 C 7.379215 5.254946 5.111215 14.443802 4.328870 24 C 2.457147 6.729888 8.657610 5.389703 5.510387 25 C 6.436786 1.322013 1.355127 11.784861 4.084802 26 C 3.735486 7.964093 9.807300 4.831774 6.813828 27 C 2.838221 6.450184 8.552780 4.833433 5.537721 28 C 4.872695 8.807791 10.731167 3.509084 7.905299 29 C 4.220973 7.461012 9.593668 3.510732 6.830925 30 C 5.068041 8.584682 10.634888 2.595290 7.913991 31 C 6.469444 9.714048 11.779970 1.159791 9.234984 32 H 3.327490 4.962619 5.977122 10.938249 2.141367 33 H 2.951454 2.718515 4.199882 9.345345 2.163475 34 H 3.976283 3.304518 3.917403 10.975136 2.197465 35 H 2.803780 5.331229 7.108101 9.337715 2.827460 36 H 4.066486 5.510922 6.830760 11.083785 2.770463 37 H 3.275033 6.411614 7.883252 10.192391 3.500291 38 H 3.764293 1.996868 4.087484 9.635933 1.934686 39 H 5.242351 3.554718 4.842239 11.456432 2.710671 40 H 7.576857 5.913975 5.370734 15.019868 4.726424 41 H 7.552459 5.229950 5.584479 13.925209 4.710794 42 H 6.364365 3.227648 2.151829 12.875809 3.923145 43 H 3.355993 7.346630 8.722899 7.733446 5.805908 44 H 7.160205 2.101066 2.149710 11.985057 4.924141 45 H 4.091052 8.422575 10.118520 5.633873 7.122926 46 H 2.466985 5.636241 7.805823 5.652138 4.732938 47 H 5.836142 9.788880 11.652480 3.490274 8.894219 48 H 4.853326 7.544760 9.732467 3.492902 7.142951 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526134 2.528861 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896299 3.869158 2.494554 0.000000 16 C 3.170512 3.086918 1.393641 3.849597 4.491616 17 C 3.561984 3.642076 1.394810 3.622528 4.909163 18 C 3.672101 4.400814 5.887067 4.292277 2.217467 19 C 4.449642 4.387740 2.448794 4.871444 5.830561 20 C 4.739857 4.801625 2.438290 4.685703 6.164754 21 C 4.828273 2.528848 3.454648 6.032429 5.409215 22 C 3.915570 4.543256 6.178607 4.770844 2.436467 23 C 5.074363 5.076035 2.792961 5.197871 6.527203 24 C 4.939033 5.509456 7.016583 5.349875 3.585024 25 C 5.612296 3.474088 4.081510 6.530604 6.170598 26 C 6.159475 6.689260 8.322418 6.587490 4.722757 27 C 5.220302 5.692989 7.001619 5.434571 4.122914 28 C 7.352154 7.800735 9.418725 7.671489 5.972009 29 C 6.581487 6.961934 8.269244 6.702115 5.507727 30 C 7.534778 7.920597 9.396813 7.722635 6.301283 31 C 8.915413 9.243540 10.698132 9.036429 7.718567 32 H 1.093615 2.824085 2.631988 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179836 2.621743 34 H 2.744584 1.089074 2.865168 4.224256 3.062779 35 H 2.166128 4.185469 3.545716 1.090457 2.752218 36 H 2.171154 4.246277 2.708457 1.092591 3.446977 37 H 2.164007 4.705902 4.020408 1.092515 2.726572 38 H 3.223503 2.422061 2.716990 3.776152 3.753200 39 H 3.745531 3.883474 2.129417 3.619028 4.932959 40 H 5.164519 5.067025 3.424223 5.655725 6.474235 41 H 5.619632 5.710787 3.422446 5.384826 7.020058 42 H 4.984786 2.864842 3.749550 6.270962 5.561876 43 H 4.950746 5.414101 7.177985 5.814484 3.496235 44 H 6.468152 4.457166 4.879800 7.254302 7.021541 45 H 6.339661 6.909342 8.604581 6.862855 4.847288 46 H 4.573991 5.045027 6.138816 4.715921 3.720036 47 H 8.288861 8.727487 10.410888 8.628926 6.866780 48 H 7.047618 7.360996 8.504279 7.054908 6.140462 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793878 0.000000 19 C 1.383767 2.782776 7.988995 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501169 4.154204 6.828272 4.223144 4.787211 22 C 6.651573 7.277232 1.367455 8.006411 8.546609 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895881 7.766028 1.475713 9.249691 9.138942 25 C 4.674003 4.182135 7.305870 5.286752 4.844214 26 C 9.119992 9.130667 2.510378 10.485499 10.497984 27 C 8.066246 7.523126 2.483067 9.373272 8.901618 28 C 10.307845 10.118175 3.780684 11.666201 11.498528 29 C 9.384147 8.687922 3.762727 10.673054 10.054905 30 C 10.427951 9.922268 4.269926 11.753226 11.299917 31 C 11.775217 11.141322 5.705401 13.085531 12.508584 32 H 2.753699 3.842837 4.310542 3.980985 4.812552 33 H 4.137418 4.473402 3.607813 5.461306 5.725709 34 H 2.924688 4.164687 4.682029 4.205568 5.163179 35 H 4.574993 3.832643 4.105480 5.597499 4.991551 36 H 3.392030 2.997352 5.355277 4.177804 3.849471 37 H 4.569212 4.624470 4.322831 5.536290 5.579573 38 H 3.998264 2.880398 4.907315 5.047642 4.194143 39 H 3.349861 1.083013 6.583173 3.865744 2.146275 40 H 2.151708 3.865138 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400883 4.638278 7.077405 4.050045 5.152033 43 H 7.568302 8.314316 2.211830 8.912772 9.570708 44 H 5.558700 4.721626 8.034113 6.054344 5.274923 45 H 9.259398 9.532737 2.740653 10.625310 10.872732 46 H 7.287472 6.550991 2.670795 8.552444 7.921229 47 H 11.248264 11.153824 4.655688 12.614229 12.531881 48 H 9.708678 8.758017 4.630040 10.943816 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877865 0.000000 23 C 4.794288 8.840248 0.000000 24 C 7.829223 2.538726 9.780055 0.000000 25 C 2.089990 7.711143 5.337755 8.006578 0.000000 26 C 8.953607 3.033748 11.087588 1.400235 9.207945 27 C 7.896369 3.763308 9.716018 1.400044 7.711749 28 C 9.981734 4.413862 12.185011 2.421472 10.024075 29 C 9.041940 4.946624 10.945717 2.421407 8.664066 30 C 10.022761 5.209761 12.122477 2.794414 9.778617 31 C 11.253533 6.621345 13.393864 4.229913 10.857461 32 H 4.831867 4.222485 4.841585 5.693525 5.970044 33 H 3.241125 3.836251 6.112130 4.600643 3.883504 34 H 2.645706 4.504017 5.151893 5.938367 4.135605 35 H 6.340300 4.877258 5.743006 4.911808 6.511190 36 H 6.021302 5.792489 4.343432 6.409710 6.494492 37 H 6.910453 4.659500 5.958461 5.393209 7.551608 38 H 3.708018 5.652642 5.092817 5.579098 3.189899 39 H 4.607738 7.257106 3.370057 7.384763 4.200479 40 H 4.708897 8.511650 2.161045 9.969453 6.012562 41 H 5.595794 9.416797 2.143682 9.809147 5.324049 42 H 1.080353 6.922746 4.875019 8.198009 3.149384 43 H 7.616076 1.079835 9.810056 2.943343 8.514894 44 H 3.134032 8.550290 5.900660 8.599056 1.080329 45 H 9.170679 2.746981 11.342239 2.161770 9.649795 46 H 7.207571 4.023307 8.800261 2.145806 6.904614 47 H 10.882000 5.078151 13.181353 3.404476 10.986307 48 H 9.309328 5.884889 11.086370 3.404585 8.693168 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787868 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805342 6.145137 8.074214 7.523551 8.389468 33 H 5.741867 4.806908 6.813697 6.043922 6.944200 34 H 7.004612 6.341805 8.210331 7.650807 8.495991 35 H 6.206956 4.751008 7.156688 5.931240 7.039620 36 H 7.668268 6.413856 8.735309 7.651725 8.729724 37 H 6.494787 5.649465 7.607922 6.896075 7.784628 38 H 6.938066 5.164281 7.776969 6.238430 7.474493 39 H 8.777691 6.964125 9.657518 8.036332 9.329512 40 H 11.147358 10.200529 12.376773 11.527525 12.552381 41 H 11.190845 9.444745 12.118790 10.519546 11.815036 42 H 9.254240 8.431556 10.364958 9.635128 10.538962 43 H 2.931814 4.299611 4.260705 5.300760 5.285358 44 H 9.803826 8.153934 10.512513 8.986867 10.140247 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147331 3.872224 1.084006 3.406956 2.156694 48 H 3.871944 2.147902 3.406929 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257818 3.317156 0.000000 34 H 9.859877 2.596397 1.778836 0.000000 35 H 8.288852 3.058563 4.272294 4.725596 0.000000 36 H 10.016868 2.494692 4.740900 4.534357 1.776170 37 H 9.103485 2.476312 4.895682 4.856778 1.774557 38 H 8.640425 4.034844 2.565179 3.477635 3.474081 39 H 10.479692 4.295658 4.508393 4.620579 3.509663 40 H 13.911353 4.513888 6.141295 4.680253 6.475786 41 H 12.960243 5.787027 6.573652 6.163904 5.544896 42 H 11.818221 4.753970 3.635549 2.542194 6.738439 43 H 6.625749 5.158460 4.667509 5.278406 5.935414 44 H 11.123631 6.907348 4.773287 5.187207 7.119056 45 H 4.584178 6.831601 6.000184 7.059287 6.641209 46 H 4.599205 5.581969 4.260839 5.806634 3.945669 47 H 2.674587 8.949787 7.729763 9.069302 8.157993 48 H 2.675619 8.054478 6.493867 8.154107 6.175133 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811593 0.000000 39 H 3.131705 4.675434 2.403595 0.000000 40 H 4.990412 6.194779 6.024044 4.948079 0.000000 41 H 4.508937 6.276559 4.742871 2.495744 4.297129 42 H 6.247709 7.042039 4.524312 5.262445 4.303716 43 H 6.831690 5.626739 6.640909 8.315194 9.350490 44 H 7.181741 8.308132 3.714352 4.576922 6.810714 45 H 7.950922 6.659722 7.492133 9.290220 11.199502 46 H 5.618024 5.090279 4.205160 5.936271 9.431918 47 H 9.705002 8.495769 8.823704 10.718798 13.287657 48 H 7.919724 7.341793 6.292680 8.001152 11.855513 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459970 7.592966 0.000000 44 H 5.556152 4.165025 9.356967 0.000000 45 H 11.634941 9.349175 2.297795 10.327249 0.000000 46 H 8.420659 7.811763 4.764467 7.317241 4.293870 47 H 13.172283 11.218747 4.718809 11.484702 2.456190 48 H 10.454780 9.996321 6.316734 8.892709 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632044237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210603262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000192 -0.000002653 -0.000002030 2 9 0.000000208 -0.000001884 -0.000000244 3 9 -0.000000424 0.000001453 0.000000033 4 8 -0.000000109 0.000001253 0.000000470 5 7 -0.000000282 -0.000000541 0.000002561 6 7 -0.000000213 -0.000000478 -0.000000951 7 7 0.000000031 0.000000732 0.000002855 8 7 0.000000767 -0.000000757 0.000004416 9 7 -0.000000534 0.000001523 0.000000111 10 6 -0.000000092 -0.000000079 0.000000157 11 6 0.000000044 -0.000000064 -0.000001384 12 6 0.000000479 -0.000001358 0.000000981 13 6 -0.000000142 0.000000550 -0.000000095 14 6 -0.000000179 0.000000864 -0.000002444 15 6 0.000000279 -0.000000946 -0.000001449 16 6 0.000000261 -0.000000398 -0.000000338 17 6 -0.000000085 0.000001878 0.000000539 18 6 0.000000172 -0.000001087 -0.000001426 19 6 -0.000000286 -0.000000187 -0.000000395 20 6 -0.000000480 0.000002085 0.000000344 21 6 -0.000000121 -0.000001520 0.000003212 22 6 0.000000406 -0.000002415 -0.000001371 23 6 0.000000281 0.000001141 0.000000289 24 6 0.000000239 -0.000000582 -0.000000991 25 6 -0.000000199 0.000000283 0.000004092 26 6 0.000000163 -0.000001248 -0.000001544 27 6 -0.000000211 0.000000788 -0.000000377 28 6 -0.000000173 -0.000000640 -0.000001146 29 6 -0.000000074 0.000001199 -0.000000138 30 6 -0.000000157 0.000000490 -0.000000371 31 6 0.000000368 0.000001334 -0.000000628 32 1 0.000000228 -0.000001181 -0.000001700 33 1 0.000000187 -0.000001105 0.000001287 34 1 0.000000191 -0.000001956 0.000000714 35 1 -0.000000278 0.000001664 -0.000002051 36 1 -0.000000201 0.000001320 -0.000002446 37 1 -0.000000084 0.000000506 -0.000003506 38 1 -0.000000180 0.000001517 0.000001388 39 1 -0.000000335 0.000002580 0.000000500 40 1 0.000000196 -0.000000998 -0.000000336 41 1 -0.000000436 0.000003216 0.000000517 42 1 0.000000239 -0.000002195 0.000002761 43 1 0.000000517 -0.000003288 -0.000001675 44 1 -0.000000119 0.000001253 0.000005019 45 1 0.000000263 -0.000002346 -0.000001709 46 1 -0.000000223 0.000001234 -0.000000313 47 1 0.000000203 -0.000001259 -0.000001328 48 1 -0.000000296 0.000002301 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005019 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000133 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 55 57 65 95 101 102 120 138 DE= 7.91D-11 DEPred=-4.01D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00223 0.00263 0.00280 0.00397 0.00431 Eigenvalues --- 0.00585 0.00981 0.01131 0.01514 0.01617 Eigenvalues --- 0.01724 0.01856 0.01906 0.02048 0.02092 Eigenvalues --- 0.02101 0.02152 0.02171 0.02188 0.02195 Eigenvalues --- 0.02210 0.02216 0.02233 0.02236 0.02256 Eigenvalues --- 0.02276 0.02283 0.02307 0.02352 0.02453 Eigenvalues --- 0.02529 0.02779 0.02840 0.03895 0.04440 Eigenvalues --- 0.04984 0.05227 0.05577 0.05596 0.05649 Eigenvalues --- 0.05694 0.05893 0.06524 0.06740 0.07285 Eigenvalues --- 0.07774 0.08211 0.08473 0.09310 0.12179 Eigenvalues --- 0.13133 0.14448 0.15062 0.15387 0.15732 Eigenvalues --- 0.15916 0.15983 0.15994 0.16004 0.16007 Eigenvalues --- 0.16030 0.16065 0.16135 0.16382 0.16438 Eigenvalues --- 0.17527 0.19297 0.20586 0.21279 0.21848 Eigenvalues --- 0.22121 0.22644 0.22776 0.23274 0.23837 Eigenvalues --- 0.24132 0.24329 0.24414 0.24835 0.24970 Eigenvalues --- 0.25170 0.25505 0.25820 0.26337 0.27390 Eigenvalues --- 0.28123 0.29353 0.29919 0.31465 0.32371 Eigenvalues --- 0.32559 0.33502 0.33998 0.34421 0.34538 Eigenvalues --- 0.34591 0.34652 0.34710 0.34906 0.35193 Eigenvalues --- 0.35420 0.35499 0.35538 0.35594 0.35659 Eigenvalues --- 0.35720 0.35841 0.36020 0.36044 0.36376 Eigenvalues --- 0.37250 0.39389 0.41880 0.42114 0.42658 Eigenvalues --- 0.42754 0.43606 0.44447 0.45872 0.46156 Eigenvalues --- 0.46613 0.46885 0.47529 0.47561 0.47887 Eigenvalues --- 0.48051 0.49410 0.49879 0.50898 0.51523 Eigenvalues --- 0.52465 0.53701 0.54913 0.55775 0.61489 Eigenvalues --- 0.63744 0.66519 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.04654621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49673 0.50327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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=-4.775685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710381 2.595250 2 9 0 -3.549830 -0.978218 1.772337 3 9 0 -6.993189 -0.951999 -1.392012 4 8 0 -0.814881 0.230077 -1.271359 5 7 0 -2.110082 2.017352 0.699212 6 7 0 1.553242 -1.056713 0.251096 7 7 0 -1.842796 2.724431 -0.423218 8 7 0 -3.649897 3.570806 0.627707 9 7 0 8.624521 1.004079 -1.666995 10 6 0 -1.512280 -0.225107 -0.138770 11 6 0 -0.879979 -1.585528 0.283935 12 6 0 -1.358413 0.815106 0.998541 13 6 0 -2.998292 -0.432524 -0.467524 14 6 0 -0.817013 -2.562812 -0.894327 15 6 0 0.486856 -1.414913 0.895941 16 6 0 -3.943198 -0.794306 0.490861 17 6 0 -3.470599 -0.256796 -1.768116 18 6 0 2.655281 -0.988006 1.077176 19 6 0 -5.286950 -0.974734 0.214123 20 6 0 -4.810340 -0.427875 -2.099002 21 6 0 -3.193756 2.528171 1.301859 22 6 0 2.412474 -1.306181 2.384748 23 6 0 -5.696820 -0.783860 -1.096127 24 6 0 3.949625 -0.574727 0.501326 25 6 0 -2.793022 3.643547 -0.419596 26 6 0 5.148117 -0.723205 1.210008 27 6 0 3.983961 -0.018664 -0.783095 28 6 0 6.352228 -0.316877 0.657964 29 6 0 5.182994 0.389134 -1.346100 30 6 0 6.372905 0.242802 -0.624779 31 6 0 7.618178 0.663652 -1.201703 32 1 0 -1.534008 -2.002955 1.054646 33 1 0 -0.303006 1.077061 1.095184 34 1 0 -1.721718 0.427250 1.949151 35 1 0 -0.154827 -2.176470 -1.669792 36 1 0 -1.811710 -2.712829 -1.320738 37 1 0 -0.436268 -3.529582 -0.556720 38 1 0 -1.005253 1.178540 -1.369912 39 1 0 -2.756056 0.014953 -2.535252 40 1 0 -5.984592 -1.252058 0.993872 41 1 0 -5.164906 -0.289069 -3.112961 42 1 0 -3.601827 2.117735 2.214100 43 1 0 3.096833 -1.312839 3.220004 44 1 0 -2.862539 4.390551 -1.196939 45 1 0 5.149738 -1.171082 2.197599 46 1 0 3.056663 0.090868 -1.332818 47 1 0 7.276215 -0.436458 1.212057 48 1 0 5.201950 0.821469 -2.340067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603213 4.266615 6.291530 0.000000 5 N 5.071101 3.492551 6.085639 2.958892 0.000000 6 N 2.560267 5.325569 8.703578 3.095433 4.803189 7 N 5.961722 4.630771 6.401660 2.828029 1.353237 8 N 7.154754 4.691888 5.976005 4.775377 2.188460 9 N 9.349831 12.805207 15.742133 9.479342 11.038902 10 C 3.851552 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116451 6.370361 2.391568 3.829667 12 C 3.661447 2.935486 6.370880 2.406269 1.449137 13 C 5.012205 2.370433 4.133248 2.419188 2.855185 14 C 3.922246 4.134045 6.402153 2.818225 5.018895 15 C 1.745966 4.153746 7.835822 3.016240 4.308508 16 C 5.231407 1.353050 3.587831 3.733784 3.362907 17 C 6.247541 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243936 9.959476 4.363642 5.646567 19 C 6.538403 2.333588 2.343382 4.863911 4.390943 20 C 7.394978 4.108410 2.353587 4.132987 4.593531 21 C 5.937464 3.555687 5.814140 4.190672 1.341070 22 C 1.716224 6.002638 10.141788 5.113025 5.860070 23 C 7.493172 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617092 11.111806 5.146906 6.593791 25 C 7.096663 5.170884 6.301273 4.036126 2.088695 26 C 4.708263 8.719835 12.419105 6.528651 7.775154 27 C 4.968181 8.013050 11.033572 4.830027 6.593933 28 C 6.082093 9.986488 13.516877 7.442372 8.778441 29 C 6.286811 9.373181 12.249906 6.000450 7.747475 30 C 6.761080 10.280940 13.441305 7.216821 8.767157 31 C 8.192485 11.673262 14.701653 8.444485 10.004250 32 H 2.777000 2.372489 6.073986 3.303615 4.076894 33 H 3.338484 3.901868 7.420363 2.565136 2.075203 34 H 3.336949 2.312704 6.391723 3.351554 2.059515 35 H 4.386436 4.980974 6.952675 2.527032 5.198398 36 H 4.789840 3.949310 5.472963 3.107540 5.152071 37 H 3.830190 4.650616 7.094707 3.845659 5.928533 38 H 5.213152 4.582598 6.355711 0.972386 2.491090 39 H 6.453406 4.491302 4.493918 2.326341 3.858580 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752234 5.402239 42 H 5.814348 3.127745 5.824831 4.845487 2.128442 43 H 2.453393 6.810714 11.099975 6.152596 6.675068 44 H 8.044214 6.173545 6.755973 4.637670 3.129481 45 H 4.442694 8.712090 12.664280 7.040852 8.069465 46 H 4.894762 7.377715 10.103990 3.874534 5.876712 47 H 6.784174 10.854062 14.514229 8.489845 9.715285 48 H 7.107568 9.835872 12.359831 6.139555 8.008318 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973408 2.255307 0.000000 9 N 7.611105 10.680418 12.748140 0.000000 10 C 3.200155 2.981597 4.423329 10.324781 0.000000 11 C 2.490239 4.472452 5.863309 10.042296 1.558598 12 C 3.541203 2.429310 3.603095 10.334398 1.548933 13 C 4.649999 3.362067 4.201281 11.772525 1.536012 14 C 3.032893 5.406396 6.925539 10.122366 2.553259 15 C 1.296654 4.929668 6.483986 8.868018 2.546137 16 C 5.507921 4.198659 4.377094 12.877814 2.574837 17 C 5.473213 3.653246 4.519143 12.161084 2.547703 18 C 1.378992 6.022131 7.793590 6.865181 4.407845 19 C 6.840784 5.094333 4.849013 14.176860 3.864533 20 C 6.812751 4.642370 4.977049 13.517863 3.841982 21 C 6.040653 2.199887 1.322737 12.280417 3.533174 22 C 2.313652 6.499064 7.976499 7.768105 4.789630 23 C 7.379218 5.254942 5.111224 14.443803 4.328870 24 C 2.457147 6.729886 8.657606 5.389703 5.510386 25 C 6.436791 1.322013 1.355127 11.784867 4.084807 26 C 3.735487 7.964075 9.807275 4.831774 6.813823 27 C 2.838219 6.450207 8.552802 4.833434 5.537728 28 C 4.872696 8.807777 10.731146 3.509084 7.905295 29 C 4.220972 7.461036 9.593692 3.510732 6.830932 30 C 5.068041 8.584687 10.634890 2.595291 7.913993 31 C 6.469445 9.714056 11.779974 1.159790 9.234987 32 H 3.327489 4.962621 5.977129 10.938249 2.141368 33 H 2.951463 2.718516 4.199878 9.345357 2.163476 34 H 3.976293 3.304518 3.917401 10.975149 2.197464 35 H 2.803778 5.331230 7.108107 9.337712 2.827459 36 H 4.066483 5.510926 6.830771 11.083782 2.770464 37 H 3.275027 6.411616 7.883260 10.192384 3.500292 38 H 3.764295 1.996869 4.087488 9.635935 1.934687 39 H 5.242352 3.554715 4.842246 11.456429 2.710671 40 H 7.576861 5.913973 5.370744 15.019872 4.726423 41 H 7.552461 5.229944 5.584486 13.925206 4.710794 42 H 6.364373 3.227649 2.151829 12.875819 3.923151 43 H 3.355992 7.346601 8.722863 7.733447 5.805897 44 H 7.160210 2.101066 2.149709 11.985061 4.924147 45 H 4.091055 8.422543 10.118479 5.633874 7.122918 46 H 2.466982 5.636287 7.805868 5.652139 4.732952 47 H 5.836144 9.788856 11.652448 3.490275 8.894214 48 H 4.853324 7.544801 9.732509 3.492903 7.142962 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849597 4.491617 17 C 3.561987 3.642073 1.394810 3.622532 4.909164 18 C 3.672101 4.400811 5.887066 4.292279 2.217467 19 C 4.449645 4.387738 2.448794 4.871447 5.830564 20 C 4.739861 4.801622 2.438290 4.685709 6.164756 21 C 4.828277 2.528849 3.454655 6.032434 5.409214 22 C 3.915571 4.543239 6.178602 4.770853 2.436467 23 C 5.074367 5.076032 2.792961 5.197876 6.527206 24 C 4.939033 5.509458 7.016583 5.349875 3.585024 25 C 5.612300 3.474089 4.081517 6.530611 6.170596 26 C 6.159477 6.689250 8.322415 6.587500 4.722759 27 C 5.220299 5.693010 7.001623 5.434557 4.122913 28 C 7.352156 7.800729 9.418722 7.671496 5.972010 29 C 6.581485 6.961955 8.269248 6.702102 5.507726 30 C 7.534778 7.920605 9.396815 7.722632 6.301284 31 C 8.915414 9.243549 10.698133 9.036426 7.718568 32 H 1.093615 2.824084 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062780 35 H 2.166127 4.185469 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708458 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776153 3.753196 39 H 3.745533 3.883471 2.129417 3.619033 4.932959 40 H 5.164522 5.067022 3.424223 5.655727 6.474238 41 H 5.619636 5.710783 3.422446 5.384833 7.020060 42 H 4.984792 2.864844 3.749557 6.270968 5.561877 43 H 4.950746 5.414080 7.177977 5.814494 3.496236 44 H 6.468157 4.457167 4.879808 7.254310 7.021539 45 H 6.339665 6.909321 8.604576 6.862873 4.847291 46 H 4.573986 5.045063 6.138824 4.715894 3.720034 47 H 8.288864 8.727474 10.410884 8.628938 6.866782 48 H 7.047615 7.361027 8.504286 7.054887 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501176 4.154207 6.828266 4.223148 4.787213 22 C 6.651570 7.277227 1.367455 8.006410 8.546606 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766027 1.475713 9.249692 9.138942 25 C 4.674010 4.182140 7.305861 5.286757 4.844218 26 C 9.119991 9.130664 2.510378 10.485499 10.497982 27 C 8.066252 7.523127 2.483067 9.373276 8.901617 28 C 10.307844 10.118172 3.780684 11.666201 11.498527 29 C 9.384153 8.687923 3.762727 10.673058 10.054904 30 C 10.427954 9.922267 4.269926 11.753228 11.299916 31 C 11.775221 11.141321 5.705402 13.085534 12.508583 32 H 2.753703 3.842843 4.310542 3.980992 4.812559 33 H 4.137417 4.473400 3.607809 5.461304 5.725707 34 H 2.924685 4.164683 4.682030 4.205564 5.163174 35 H 4.574992 3.832644 4.105483 5.597499 4.991553 36 H 3.392029 2.997358 5.355279 4.177807 3.849480 37 H 4.569214 4.624476 4.322835 5.536296 5.579581 38 H 3.998264 2.880397 4.907308 5.047642 4.194142 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400892 4.638283 7.077402 4.050051 5.152036 43 H 7.568297 8.314309 2.211831 8.912769 9.570703 44 H 5.558708 4.721633 8.034103 6.054350 5.274929 45 H 9.259394 9.532734 2.740653 10.625309 10.872731 46 H 7.287482 6.550993 2.670795 8.552451 7.921229 47 H 11.248262 11.153821 4.655688 12.614227 12.531879 48 H 9.708687 8.758018 4.630040 10.943823 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877843 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829222 2.538727 9.780056 0.000000 25 C 2.089990 7.711118 5.337759 8.006574 0.000000 26 C 8.953588 3.033747 11.087587 1.400235 9.207922 27 C 7.896393 3.763309 9.716019 1.400044 7.711771 28 C 9.981719 4.413861 12.185010 2.421472 10.024056 29 C 9.041965 4.946625 10.945719 2.421407 8.664090 30 C 10.022767 5.209761 12.122478 2.794415 9.778619 31 C 11.253541 6.621346 13.393865 4.229914 10.857465 32 H 4.831872 4.222485 4.841592 5.693525 5.970049 33 H 3.241122 3.836228 6.112127 4.600645 3.883502 34 H 2.645705 4.504006 5.151887 5.938374 4.135604 35 H 6.340304 4.877267 5.743008 4.911808 6.511195 36 H 6.021308 5.792496 4.343438 6.409710 6.494501 37 H 6.910459 4.659514 5.958469 5.393207 7.551614 38 H 3.708020 5.652625 5.092816 5.579094 3.189903 39 H 4.607741 7.257099 3.370057 7.384760 4.200483 40 H 4.708901 8.511649 2.161045 9.969455 6.012566 41 H 5.595794 9.416794 2.143682 9.809146 5.324050 42 H 1.080353 6.922726 4.875023 8.198010 3.149385 43 H 7.616045 1.079835 9.810052 2.943343 8.514860 44 H 3.134033 8.550263 5.900665 8.599050 1.080329 45 H 9.170644 2.746978 11.342239 2.161770 9.649756 46 H 7.207615 4.023310 8.800264 2.145806 6.904660 47 H 10.881975 5.078149 13.181352 3.404476 10.986276 48 H 9.309369 5.884891 11.086372 3.404585 8.693211 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805343 6.145135 8.074214 7.523549 8.389467 33 H 5.741854 4.806935 6.813690 6.043948 6.944210 34 H 7.004606 6.341827 8.210329 7.650829 8.496002 35 H 6.206967 4.750992 7.156697 5.931226 7.039618 36 H 7.668277 6.413843 8.735315 7.651713 8.729721 37 H 6.494801 5.649444 7.607931 6.896054 7.784623 38 H 6.938054 5.164291 7.776959 6.238440 7.474493 39 H 8.777687 6.964123 9.657514 8.036331 9.329509 40 H 11.147358 10.200535 12.376774 11.527530 12.552385 41 H 11.190843 9.444742 12.118788 10.519543 11.815033 42 H 9.254224 8.431581 10.364947 9.635153 10.538970 43 H 2.931811 4.299614 4.260703 5.300763 5.285359 44 H 9.803801 8.153956 10.512492 8.986890 10.140247 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257830 3.317154 0.000000 34 H 9.859889 2.596396 1.778836 0.000000 35 H 8.288849 3.058563 4.272296 4.725596 0.000000 36 H 10.016865 2.494692 4.740900 4.534355 1.776170 37 H 9.103478 2.476313 4.895683 4.856779 1.774556 38 H 8.640426 4.034845 2.565180 3.477635 3.474081 39 H 10.479689 4.295663 4.508392 4.620576 3.509665 40 H 13.911356 4.513894 6.141293 4.680249 6.475786 41 H 12.960240 5.787035 6.573650 6.163898 5.544899 42 H 11.818231 4.753977 3.635546 2.542193 6.738444 43 H 6.625750 5.158461 4.667481 5.278390 5.935424 44 H 11.123634 6.907355 4.773286 5.187207 7.119063 45 H 4.584179 6.831603 6.000156 7.059270 6.641229 46 H 4.599205 5.581966 4.260886 5.806669 3.945636 47 H 2.674587 8.949789 7.729747 9.069294 8.158007 48 H 2.675619 8.054475 6.493906 8.154139 6.175108 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131713 4.675440 2.403593 0.000000 40 H 4.990412 6.194784 6.024043 4.948079 0.000000 41 H 4.508947 6.276568 4.742869 2.495744 4.297129 42 H 6.247715 7.042045 4.524315 5.262449 4.303722 43 H 6.831698 5.626757 6.640889 8.315185 9.350488 44 H 7.181753 8.308140 3.714357 4.576929 6.810720 45 H 7.950939 6.659749 7.492114 9.290217 11.199500 46 H 5.618000 5.090241 4.205184 5.936271 9.431926 47 H 9.705014 8.495786 8.823689 10.718794 13.287656 48 H 7.919704 7.341762 6.292700 8.001151 11.855521 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459965 7.592939 0.000000 44 H 5.556157 4.165025 9.356931 0.000000 45 H 11.634941 9.349143 2.297787 10.327208 0.000000 46 H 8.420657 7.811806 4.764472 7.317287 4.293870 47 H 13.172281 11.218725 4.718806 11.484668 2.456190 48 H 10.454777 9.996361 6.316737 8.892754 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632732904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7211292098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000415 -0.000002740 -0.000001735 2 9 0.000000228 -0.000001798 -0.000000478 3 9 -0.000000155 0.000001441 0.000000098 4 8 -0.000000177 0.000001288 0.000000405 5 7 0.000000174 -0.000000739 0.000002335 6 7 0.000000202 -0.000000134 -0.000001274 7 7 -0.000000097 0.000000409 0.000003292 8 7 -0.000000002 -0.000000574 0.000004189 9 7 -0.000000059 0.000001682 -0.000000144 10 6 0.000000016 0.000000208 0.000000053 11 6 -0.000000003 -0.000000337 -0.000001442 12 6 0.000000096 -0.000000892 0.000001160 13 6 -0.000000069 0.000000467 0.000000073 14 6 -0.000000133 0.000000874 -0.000002426 15 6 -0.000000012 -0.000000986 -0.000001316 16 6 0.000000040 -0.000000521 -0.000000025 17 6 -0.000000290 0.000001800 0.000000231 18 6 0.000000156 -0.000001186 -0.000001138 19 6 0.000000074 -0.000000198 -0.000000146 20 6 -0.000000253 0.000002157 0.000000319 21 6 0.000000335 -0.000001408 0.000003166 22 6 0.000000321 -0.000002524 -0.000001676 23 6 -0.000000223 0.000001143 0.000000031 24 6 0.000000009 -0.000000570 -0.000001062 25 6 0.000000035 0.000000387 0.000004155 26 6 0.000000205 -0.000001327 -0.000001348 27 6 -0.000000044 0.000000798 -0.000000528 28 6 0.000000151 -0.000000710 -0.000001319 29 6 -0.000000025 0.000001352 -0.000000095 30 6 0.000000098 0.000000643 -0.000000646 31 6 -0.000000704 0.000000961 -0.000000023 32 1 0.000000124 -0.000001093 -0.000001730 33 1 0.000000171 -0.000001158 0.000001243 34 1 0.000000274 -0.000002039 0.000000787 35 1 -0.000000230 0.000001700 -0.000002122 36 1 -0.000000205 0.000001349 -0.000002424 37 1 -0.000000102 0.000000553 -0.000003445 38 1 -0.000000179 0.000001364 0.000001450 39 1 -0.000000330 0.000002582 0.000000497 40 1 0.000000125 -0.000000993 -0.000000354 41 1 -0.000000425 0.000003184 0.000000520 42 1 0.000000300 -0.000002277 0.000002792 43 1 0.000000411 -0.000003368 -0.000001718 44 1 -0.000000149 0.000001224 0.000004969 45 1 0.000000308 -0.000002368 -0.000001839 46 1 -0.000000186 0.000001375 -0.000000207 47 1 0.000000132 -0.000001382 -0.000001381 48 1 -0.000000348 0.000002380 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000117 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 55 57 65 95 101 102 120 139 DE= -2.68D-11 DEPred=-4.78D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00021 0.00232 0.00313 0.00372 0.00452 Eigenvalues --- 0.00609 0.00996 0.01096 0.01429 0.01556 Eigenvalues --- 0.01710 0.01784 0.01921 0.02021 0.02097 Eigenvalues --- 0.02102 0.02140 0.02157 0.02187 0.02195 Eigenvalues --- 0.02215 0.02221 0.02225 0.02236 0.02259 Eigenvalues --- 0.02277 0.02283 0.02310 0.02365 0.02461 Eigenvalues --- 0.02521 0.02733 0.02844 0.03879 0.04385 Eigenvalues --- 0.04912 0.05026 0.05358 0.05554 0.05622 Eigenvalues --- 0.05690 0.06065 0.06463 0.06629 0.07327 Eigenvalues --- 0.07456 0.08176 0.08685 0.09286 0.11379 Eigenvalues --- 0.12748 0.13357 0.14868 0.15298 0.15727 Eigenvalues --- 0.15911 0.15983 0.15990 0.16004 0.16007 Eigenvalues --- 0.16026 0.16078 0.16123 0.16362 0.16555 Eigenvalues --- 0.16901 0.17668 0.19700 0.21280 0.21862 Eigenvalues --- 0.22181 0.22562 0.22800 0.23422 0.23867 Eigenvalues --- 0.24209 0.24282 0.24438 0.24815 0.24979 Eigenvalues --- 0.25201 0.25541 0.25823 0.26236 0.27349 Eigenvalues --- 0.27575 0.29411 0.29746 0.31508 0.32237 Eigenvalues --- 0.32433 0.33310 0.33974 0.34452 0.34474 Eigenvalues --- 0.34616 0.34675 0.34790 0.34913 0.35105 Eigenvalues --- 0.35415 0.35504 0.35569 0.35601 0.35641 Eigenvalues --- 0.35722 0.35802 0.35993 0.36059 0.36442 Eigenvalues --- 0.37490 0.39360 0.41956 0.42157 0.42487 Eigenvalues --- 0.43169 0.43521 0.43919 0.45751 0.45985 Eigenvalues --- 0.46330 0.46641 0.47327 0.47659 0.47884 Eigenvalues --- 0.48100 0.48710 0.49653 0.50724 0.51837 Eigenvalues --- 0.52456 0.53690 0.55027 0.56059 0.61880 Eigenvalues --- 0.63948 0.68071 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.32309517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46825 0.53175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 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0.00000 -0.00000 0.00000 1.98572 A37 2.11388 0.00000 -0.00000 0.00000 -0.00000 2.11388 A38 2.18355 0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 -0.00000 0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 0.00000 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-0.00128 D25 3.13483 0.00000 0.00000 -0.00000 0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00000 0.00000 -0.91327 D31 1.25626 -0.00000 0.00000 0.00000 0.00000 1.25626 D32 -2.98095 0.00000 0.00000 0.00000 0.00000 -2.98095 D33 -2.98382 0.00000 0.00000 0.00000 0.00000 -2.98382 D34 -0.81430 -0.00000 0.00000 0.00000 0.00000 -0.81430 D35 1.23168 0.00000 0.00000 0.00000 0.00000 1.23168 D36 1.18260 0.00000 0.00000 0.00000 0.00000 1.18260 D37 -2.93106 -0.00000 0.00000 0.00000 0.00000 -2.93105 D38 -0.88508 0.00000 0.00000 0.00000 0.00000 -0.88508 D39 1.23354 -0.00000 0.00000 0.00000 0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 0.00000 -2.99522 D43 1.20396 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0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 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 0.000011 0.000004 NO Predicted change in Energy=-2.585885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710395 2.595249 2 9 0 -3.549828 -0.978209 1.772341 3 9 0 -6.993191 -0.951999 -1.392005 4 8 0 -0.814882 0.230072 -1.271363 5 7 0 -2.110077 2.017354 0.699204 6 7 0 1.553241 -1.056711 0.251098 7 7 0 -1.842791 2.724429 -0.423228 8 7 0 -3.649892 3.570807 0.627695 9 7 0 8.624516 1.004094 -1.666989 10 6 0 -1.512279 -0.225108 -0.138771 11 6 0 -0.879980 -1.585529 0.283937 12 6 0 -1.358409 0.815108 0.998536 13 6 0 -2.998292 -0.432524 -0.467523 14 6 0 -0.817015 -2.562817 -0.894323 15 6 0 0.486856 -1.414916 0.895942 16 6 0 -3.943197 -0.794301 0.490865 17 6 0 -3.470600 -0.256801 -1.768116 18 6 0 2.655280 -0.988009 1.077177 19 6 0 -5.286950 -0.974729 0.214128 20 6 0 -4.810342 -0.427879 -2.098999 21 6 0 -3.193751 2.528175 1.301851 22 6 0 2.412475 -1.306194 2.384747 23 6 0 -5.696821 -0.783860 -1.096121 24 6 0 3.949623 -0.574727 0.501328 25 6 0 -2.793017 3.643545 -0.419608 26 6 0 5.148118 -0.723220 1.210003 27 6 0 3.983956 -0.018645 -0.783085 28 6 0 6.352228 -0.316887 0.657959 29 6 0 5.182989 0.389156 -1.346090 30 6 0 6.372901 0.242810 -0.624775 31 6 0 7.618173 0.663664 -1.201698 32 1 0 -1.534010 -2.002953 1.054648 33 1 0 -0.303001 1.077061 1.095177 34 1 0 -1.721712 0.427255 1.949148 35 1 0 -0.154828 -2.176477 -1.669789 36 1 0 -1.811712 -2.712832 -1.320735 37 1 0 -0.436273 -3.529586 -0.556714 38 1 0 -1.005252 1.178534 -1.369919 39 1 0 -2.756057 0.014944 -2.535253 40 1 0 -5.984591 -1.252048 0.993880 41 1 0 -5.164908 -0.289077 -3.112959 42 1 0 -3.601822 2.117741 2.214092 43 1 0 3.096836 -1.312857 3.220001 44 1 0 -2.862533 4.390547 -1.196953 45 1 0 5.149740 -1.171111 2.197587 46 1 0 3.056657 0.090897 -1.332804 47 1 0 7.276216 -0.436480 1.212047 48 1 0 5.201942 0.821505 -2.340050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446289 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603219 4.266615 6.291530 0.000000 5 N 5.071112 3.492549 6.085640 2.958892 0.000000 6 N 2.560268 5.325566 8.703576 3.095432 4.803183 7 N 5.961734 4.630769 6.401662 2.828030 1.353237 8 N 7.154766 4.691883 5.976003 4.775376 2.188461 9 N 9.349830 12.805200 15.742131 9.479339 11.038888 10 C 3.851557 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116452 6.370360 2.391568 3.829667 12 C 3.661457 2.935485 6.370881 2.406270 1.449137 13 C 5.012209 2.370433 4.133248 2.419188 2.855185 14 C 3.922241 4.134047 6.402153 2.818224 5.018894 15 C 1.745966 4.153745 7.835821 3.016242 4.308508 16 C 5.231409 1.353050 3.587831 3.733784 3.362906 17 C 6.247543 3.614075 3.610181 2.745296 3.620839 18 C 2.535068 6.243934 9.959475 4.363643 5.646565 19 C 6.538404 2.333588 2.343382 4.863911 4.390943 20 C 7.394980 4.108410 2.353587 4.132987 4.593532 21 C 5.937475 3.555682 5.814139 4.190671 1.341071 22 C 1.716225 6.002639 10.141788 5.113031 5.860077 23 C 7.493173 3.588235 1.340296 4.989198 4.892313 24 C 3.982659 7.617088 11.111805 5.146906 6.593785 25 C 7.096675 5.170881 6.301273 4.036125 2.088695 26 C 4.708264 8.719834 12.419104 6.528652 7.775155 27 C 4.968181 8.013043 11.033571 4.830022 6.593914 28 C 6.082093 9.986486 13.516876 7.442373 8.778439 29 C 6.286811 9.373173 12.249904 6.000445 7.747455 30 C 6.761080 10.280934 13.441303 7.216818 8.767146 31 C 8.192484 11.673256 14.701651 8.444482 10.004237 32 H 2.777000 2.372489 6.073983 3.303615 4.076894 33 H 3.338497 3.901868 7.420364 2.565136 2.075203 34 H 3.336959 2.312703 6.391723 3.351554 2.059515 35 H 4.386432 4.980976 6.952677 2.527032 5.198398 36 H 4.789836 3.949314 5.472964 3.107538 5.152071 37 H 3.830181 4.650618 7.094705 3.845659 5.928532 38 H 5.213161 4.582598 6.355711 0.972386 2.491090 39 H 6.453409 4.491302 4.493918 2.326341 3.858582 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347635 5.191295 2.596876 4.752234 5.402241 42 H 5.814359 3.127739 5.824828 4.845485 2.128442 43 H 2.453393 6.810715 11.099975 6.152602 6.675077 44 H 8.044226 6.173542 6.755973 4.637669 3.129481 45 H 4.442695 8.712091 12.664279 7.040855 8.069473 46 H 4.894762 7.377706 10.103988 3.874526 5.876685 47 H 6.784174 10.854061 14.514228 8.489846 9.715287 48 H 7.107567 9.835863 12.359828 6.139548 8.008292 6 7 8 9 10 6 N 0.000000 7 N 5.126867 0.000000 8 N 6.973402 2.255307 0.000000 9 N 7.611104 10.680403 12.748124 0.000000 10 C 3.200152 2.981598 4.423328 10.324776 0.000000 11 C 2.490239 4.472452 5.863308 10.042296 1.558598 12 C 3.541197 2.429310 3.603095 10.334386 1.548933 13 C 4.649997 3.362067 4.201278 11.772521 1.536012 14 C 3.032896 5.406396 6.925537 10.122370 2.553259 15 C 1.296654 4.929669 6.483985 8.868018 2.546137 16 C 5.507919 4.198658 4.377090 12.877809 2.574837 17 C 5.473212 3.653248 4.519141 12.161082 2.547703 18 C 1.378992 6.022130 7.793589 6.865180 4.407845 19 C 6.840782 5.094333 4.849009 14.176856 3.864533 20 C 6.812750 4.642372 4.977047 13.517862 3.841982 21 C 6.040647 2.199887 1.322737 12.280402 3.533172 22 C 2.313652 6.499072 7.976507 7.768104 4.789633 23 C 7.379217 5.254943 5.111221 14.443800 4.328870 24 C 2.457147 6.729880 8.657600 5.389703 5.510384 25 C 6.436786 1.322013 1.355127 11.784851 4.084806 26 C 3.735486 7.964077 9.807279 4.831774 6.813823 27 C 2.838220 6.450188 8.552783 4.833434 5.537722 28 C 4.872695 8.807775 10.731145 3.509084 7.905294 29 C 4.220973 7.461015 9.593670 3.510732 6.830926 30 C 5.068041 8.584675 10.634878 2.595290 7.913989 31 C 6.469445 9.714042 11.779960 1.159790 9.234982 32 H 3.327489 4.962621 5.977127 10.938249 2.141368 33 H 2.951455 2.718515 4.199879 9.345343 2.163476 34 H 3.976286 3.304518 3.917401 10.975137 2.197464 35 H 2.803780 5.331230 7.108106 9.337715 2.827460 36 H 4.066485 5.510925 6.830769 11.083785 2.770464 37 H 3.275032 6.411616 7.883258 10.192392 3.500292 38 H 3.764293 1.996870 4.087487 9.635928 1.934686 39 H 5.242351 3.554718 4.842246 11.456428 2.710671 40 H 7.576859 5.913973 5.370739 15.019867 4.726424 41 H 7.552461 5.229947 5.584485 13.925206 4.710794 42 H 6.364366 3.227649 2.151829 12.875804 3.923149 43 H 3.355992 7.346612 8.722875 7.733446 5.805901 44 H 7.160205 2.101066 2.149709 11.985045 4.924146 45 H 4.091054 8.422553 10.118491 5.633873 7.122920 46 H 2.466983 5.636258 7.805839 5.652139 4.732942 47 H 5.836143 9.788859 11.652453 3.490274 8.894214 48 H 4.853325 7.544772 9.732478 3.492902 7.142954 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896297 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849598 4.491616 17 C 3.561986 3.642074 1.394810 3.622532 4.909164 18 C 3.672101 4.400809 5.887065 4.292279 2.217467 19 C 4.449644 4.387738 2.448794 4.871448 5.830563 20 C 4.739860 4.801623 2.438290 4.685708 6.164756 21 C 4.828275 2.528849 3.454652 6.032433 5.409213 22 C 3.915571 4.543244 6.178604 4.770850 2.436467 23 C 5.074366 5.076033 2.792961 5.197876 6.527205 24 C 4.939033 5.509452 7.016582 5.349877 3.585024 25 C 5.612299 3.474088 4.081516 6.530610 6.170597 26 C 6.159476 6.689250 8.322415 6.587497 4.722758 27 C 5.220300 5.692994 7.001618 5.434566 4.122913 28 C 7.352155 7.800726 9.418721 7.671495 5.972010 29 C 6.581486 6.961939 8.269244 6.702110 5.507726 30 C 7.534777 7.920595 9.396812 7.722635 6.301283 31 C 8.915413 9.243538 10.698130 9.036430 7.718567 32 H 1.093615 2.824084 2.631991 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179836 2.621739 34 H 2.744584 1.089074 2.865166 4.224255 3.062778 35 H 2.166127 4.185469 3.545716 1.090457 2.752219 36 H 2.171154 4.246277 2.708459 1.092591 3.446978 37 H 2.164008 4.705901 4.020410 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776153 3.753198 39 H 3.745532 3.883472 2.129417 3.619031 4.932959 40 H 5.164521 5.067022 3.424223 5.655729 6.474236 41 H 5.619635 5.710784 3.422446 5.384832 7.020059 42 H 4.984790 2.864844 3.749554 6.270966 5.561876 43 H 4.950746 5.414088 7.177980 5.814490 3.496236 44 H 6.468156 4.457166 4.879807 7.254309 7.021540 45 H 6.339663 6.909327 8.604578 6.862865 4.847290 46 H 4.573987 5.045040 6.138818 4.715908 3.720034 47 H 8.288863 8.727475 10.410884 8.628934 6.866781 48 H 7.047616 7.361006 8.504280 7.054899 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793877 0.000000 19 C 1.383767 2.782775 7.988995 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501172 4.154206 6.828264 4.223145 4.787212 22 C 6.651571 7.277229 1.367455 8.006410 8.546607 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895881 7.766026 1.475713 9.249690 9.138941 25 C 4.674008 4.182140 7.305861 5.286755 4.844218 26 C 9.119990 9.130664 2.510378 10.485498 10.497982 27 C 8.066247 7.523125 2.483067 9.373272 8.901616 28 C 10.307843 10.118172 3.780684 11.666200 11.498526 29 C 9.384148 8.687921 3.762727 10.673054 10.054903 30 C 10.427950 9.922266 4.269926 11.753225 11.299915 31 C 11.775216 11.141319 5.705401 13.085531 12.508581 32 H 2.753702 3.842841 4.310542 3.980990 4.812556 33 H 4.137416 4.473401 3.607806 5.461304 5.725708 34 H 2.924685 4.164684 4.682026 4.205564 5.163175 35 H 4.574994 3.832645 4.105482 5.597501 4.991555 36 H 3.392032 2.997357 5.355279 4.177809 3.849478 37 H 4.569215 4.624474 4.322836 5.536296 5.579580 38 H 3.998264 2.880397 4.907309 5.047641 4.194142 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400887 4.638281 7.077399 4.050047 5.152034 43 H 7.568299 8.314312 2.211831 8.912770 9.570705 44 H 5.558706 4.721633 8.034103 6.054348 5.274929 45 H 9.259395 9.532735 2.740653 10.625309 10.872731 46 H 7.287475 6.550990 2.670795 8.552446 7.921227 47 H 11.248261 11.153821 4.655688 12.614226 12.531879 48 H 9.708680 8.758015 4.630040 10.943817 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877850 0.000000 23 C 4.794288 8.840247 0.000000 24 C 7.829216 2.538727 9.780054 0.000000 25 C 2.089990 7.711127 5.337758 8.006568 0.000000 26 C 8.953590 3.033747 11.087587 1.400235 9.207925 27 C 7.896374 3.763309 9.716017 1.400044 7.711752 28 C 9.981718 4.413862 12.185009 2.421472 10.024055 29 C 9.041944 4.946625 10.945716 2.421407 8.664069 30 C 10.022755 5.209761 12.122476 2.794415 9.778607 31 C 11.253527 6.621346 13.393862 4.229914 10.857451 32 H 4.831870 4.222485 4.841590 5.693525 5.970048 33 H 3.241123 3.836236 6.112128 4.600638 3.883503 34 H 2.645705 4.504009 5.151888 5.938367 4.135604 35 H 6.340303 4.877263 5.743010 4.911810 6.511194 36 H 6.021307 5.792494 4.343438 6.409711 6.494499 37 H 6.910457 4.659509 5.958468 5.393211 7.551613 38 H 3.708020 5.652632 5.092816 5.579093 3.189902 39 H 4.607740 7.257102 3.370057 7.384760 4.200484 40 H 4.708898 8.511649 2.161045 9.969452 6.012564 41 H 5.595794 9.416795 2.143682 9.809146 5.324052 42 H 1.080353 6.922732 4.875020 8.198004 3.149385 43 H 7.616056 1.079835 9.810053 2.943343 8.514872 44 H 3.134032 8.550272 5.900664 8.599046 1.080329 45 H 9.170655 2.746980 11.342238 2.161770 9.649768 46 H 7.207588 4.023309 8.800261 2.145806 6.904630 47 H 10.881978 5.078150 13.181351 3.404476 10.986281 48 H 9.309340 5.884890 11.086369 3.404585 8.693180 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805342 6.145135 8.074214 7.523550 8.389467 33 H 5.741854 4.806916 6.813687 6.043929 6.944198 34 H 7.004605 6.341812 8.210325 7.650813 8.495992 35 H 6.206963 4.751001 7.156694 5.931235 7.039621 36 H 7.668274 6.413851 8.735314 7.651720 8.729724 37 H 6.494798 5.649457 7.607931 6.896068 7.784629 38 H 6.938056 5.164282 7.776959 6.238430 7.474488 39 H 8.777688 6.964122 9.657514 8.036329 9.329509 40 H 11.147357 10.200530 12.376772 11.527525 12.552381 41 H 11.190844 9.444743 12.118788 10.519544 11.815034 42 H 9.254226 8.431562 10.364945 9.635133 10.538958 43 H 2.931813 4.299613 4.260704 5.300762 5.285359 44 H 9.803805 8.153937 10.512492 8.986868 10.140235 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257816 3.317155 0.000000 34 H 9.859878 2.596396 1.778836 0.000000 35 H 8.288852 3.058563 4.272295 4.725595 0.000000 36 H 10.016868 2.494693 4.740900 4.534356 1.776170 37 H 9.103486 2.476312 4.895682 4.856778 1.774557 38 H 8.640420 4.034845 2.565181 3.477635 3.474082 39 H 10.479688 4.295661 4.508392 4.620576 3.509665 40 H 13.911352 4.513892 6.141293 4.680249 6.475788 41 H 12.960240 5.787032 6.573651 6.163899 5.544901 42 H 11.818217 4.753974 3.635547 2.542194 6.738442 43 H 6.625749 5.158461 4.667491 5.278396 5.935419 44 H 11.123619 6.907354 4.773286 5.187207 7.119063 45 H 4.584179 6.831602 6.000165 7.059275 6.641220 46 H 4.599205 5.581967 4.260858 5.806647 3.945653 47 H 2.674587 8.949788 7.729748 9.069293 8.158002 48 H 2.675619 8.054476 6.493881 8.154118 6.175122 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131710 4.675438 2.403594 0.000000 40 H 4.990416 6.194785 6.024043 4.948079 0.000000 41 H 4.508944 6.276566 4.742869 2.495744 4.297129 42 H 6.247714 7.042043 4.524315 5.262448 4.303717 43 H 6.831695 5.626750 6.640898 8.315189 9.350488 44 H 7.181751 8.308139 3.714356 4.576930 6.810718 45 H 7.950932 6.659739 7.492120 9.290217 11.199500 46 H 5.618012 5.090262 4.205167 5.936269 9.431920 47 H 9.705010 8.495782 8.823692 10.718795 13.287654 48 H 7.919715 7.341781 6.292684 8.001149 11.855515 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459968 7.592948 0.000000 44 H 5.556158 4.165025 9.356943 0.000000 45 H 11.634941 9.349153 2.297791 10.327221 0.000000 46 H 8.420657 7.811780 4.764470 7.317258 4.293870 47 H 13.172281 11.218728 4.718807 11.484674 2.456190 48 H 10.454777 9.996334 6.316736 8.892721 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634430298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212989409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000002655 -0.000001784 2 9 0.000000247 -0.000001832 -0.000000382 3 9 -0.000000237 0.000001457 0.000000076 4 8 -0.000000198 0.000001291 0.000000458 5 7 0.000000049 -0.000000744 0.000002520 6 7 -0.000000103 -0.000000383 -0.000001151 7 7 -0.000000020 0.000000455 0.000003062 8 7 0.000000215 -0.000000673 0.000004269 9 7 -0.000000250 0.000001608 -0.000000066 10 6 -0.000000037 0.000000091 0.000000104 11 6 0.000000078 -0.000000318 -0.000001374 12 6 0.000000184 -0.000001105 0.000001084 13 6 -0.000000061 0.000000470 0.000000086 14 6 -0.000000146 0.000000937 -0.000002388 15 6 0.000000187 -0.000000954 -0.000001497 16 6 0.000000102 -0.000000485 -0.000000268 17 6 -0.000000226 0.000001812 0.000000343 18 6 0.000000183 -0.000001115 -0.000001339 19 6 -0.000000022 -0.000000212 -0.000000196 20 6 -0.000000297 0.000002164 0.000000312 21 6 0.000000138 -0.000001293 0.000003133 22 6 0.000000317 -0.000002469 -0.000001529 23 6 -0.000000095 0.000001129 0.000000134 24 6 0.000000090 -0.000000578 -0.000001045 25 6 -0.000000061 0.000000462 0.000004206 26 6 0.000000163 -0.000001257 -0.000001343 27 6 -0.000000113 0.000000709 -0.000000480 28 6 0.000000081 -0.000000712 -0.000001099 29 6 -0.000000189 0.000001280 -0.000000256 30 6 -0.000000103 0.000000551 -0.000000518 31 6 -0.000000060 0.000001185 -0.000000303 32 1 0.000000153 -0.000001109 -0.000001760 33 1 0.000000151 -0.000001120 0.000001242 34 1 0.000000273 -0.000001989 0.000000764 35 1 -0.000000255 0.000001673 -0.000002105 36 1 -0.000000209 0.000001336 -0.000002441 37 1 -0.000000097 0.000000548 -0.000003468 38 1 -0.000000161 0.000001402 0.000001433 39 1 -0.000000350 0.000002601 0.000000487 40 1 0.000000142 -0.000001002 -0.000000357 41 1 -0.000000428 0.000003208 0.000000517 42 1 0.000000335 -0.000002279 0.000002756 43 1 0.000000460 -0.000003328 -0.000001650 44 1 -0.000000123 0.000001219 0.000004992 45 1 0.000000294 -0.000002281 -0.000001793 46 1 -0.000000180 0.000001291 -0.000000248 47 1 0.000000163 -0.000001284 -0.000001341 48 1 -0.000000309 0.000002300 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000063 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 57 65 95 101 102 120 140 DE= 9.09D-13 DEPred=-2.59D-11 R=-3.52D-02 Trust test=-3.52D-02 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00028 0.00200 0.00252 0.00330 0.00397 Eigenvalues --- 0.00567 0.00978 0.01075 0.01372 0.01565 Eigenvalues --- 0.01684 0.01790 0.01897 0.02017 0.02090 Eigenvalues --- 0.02100 0.02143 0.02157 0.02187 0.02193 Eigenvalues --- 0.02209 0.02217 0.02225 0.02235 0.02257 Eigenvalues --- 0.02276 0.02283 0.02298 0.02347 0.02448 Eigenvalues --- 0.02522 0.02733 0.02841 0.03870 0.04418 Eigenvalues --- 0.04753 0.04971 0.05379 0.05545 0.05611 Eigenvalues --- 0.05692 0.05821 0.06449 0.06542 0.07107 Eigenvalues --- 0.07561 0.08173 0.08472 0.09294 0.11300 Eigenvalues --- 0.12655 0.13198 0.14864 0.15285 0.15681 Eigenvalues --- 0.15902 0.15974 0.15990 0.16002 0.16006 Eigenvalues --- 0.16013 0.16060 0.16117 0.16344 0.16453 Eigenvalues --- 0.17091 0.17699 0.19637 0.21110 0.21847 Eigenvalues --- 0.22139 0.22540 0.22778 0.23195 0.23738 Eigenvalues --- 0.24085 0.24233 0.24434 0.24814 0.24969 Eigenvalues --- 0.25167 0.25469 0.25778 0.25981 0.27253 Eigenvalues --- 0.27579 0.29212 0.29565 0.31409 0.32178 Eigenvalues --- 0.32411 0.33290 0.33885 0.34406 0.34477 Eigenvalues --- 0.34581 0.34655 0.34760 0.34881 0.35041 Eigenvalues --- 0.35376 0.35488 0.35523 0.35575 0.35641 Eigenvalues --- 0.35720 0.35786 0.35984 0.36044 0.36340 Eigenvalues --- 0.37300 0.39093 0.41842 0.42098 0.42325 Eigenvalues --- 0.42679 0.43366 0.43909 0.45743 0.46014 Eigenvalues --- 0.46185 0.46634 0.47326 0.47350 0.47879 Eigenvalues --- 0.48056 0.48702 0.49567 0.50676 0.51350 Eigenvalues --- 0.52367 0.53624 0.54859 0.55708 0.61181 Eigenvalues --- 0.63784 0.66877 1.28073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.11976295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62492 0.37508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95313 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 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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 0.000007 0.000004 NO Predicted change in Energy=-1.126228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757865 -1.710392 2.595248 2 9 0 -3.549828 -0.978216 1.772339 3 9 0 -6.993190 -0.952000 -1.392009 4 8 0 -0.814882 0.230075 -1.271360 5 7 0 -2.110080 2.017354 0.699208 6 7 0 1.553241 -1.056711 0.251097 7 7 0 -1.842793 2.724430 -0.423223 8 7 0 -3.649894 3.570808 0.627700 9 7 0 8.624518 1.004089 -1.666991 10 6 0 -1.512279 -0.225107 -0.138770 11 6 0 -0.879980 -1.585528 0.283936 12 6 0 -1.358412 0.815108 0.998540 13 6 0 -2.998292 -0.432523 -0.467523 14 6 0 -0.817015 -2.562814 -0.894325 15 6 0 0.486856 -1.414915 0.895941 16 6 0 -3.943197 -0.794304 0.490863 17 6 0 -3.470599 -0.256797 -1.768116 18 6 0 2.655281 -0.988009 1.077176 19 6 0 -5.286950 -0.974733 0.214125 20 6 0 -4.810341 -0.427876 -2.099000 21 6 0 -3.193754 2.528174 1.301855 22 6 0 2.412475 -1.306192 2.384746 23 6 0 -5.696820 -0.783860 -1.096124 24 6 0 3.949624 -0.574728 0.501327 25 6 0 -2.793019 3.643547 -0.419603 26 6 0 5.148117 -0.723209 1.210006 27 6 0 3.983959 -0.018659 -0.783092 28 6 0 6.352228 -0.316878 0.657963 29 6 0 5.182992 0.389141 -1.346097 30 6 0 6.372903 0.242806 -0.624777 31 6 0 7.618175 0.663659 -1.201700 32 1 0 -1.534009 -2.002954 1.054648 33 1 0 -0.303004 1.077062 1.095182 34 1 0 -1.721716 0.427253 1.949150 35 1 0 -0.154830 -2.176473 -1.669791 36 1 0 -1.811713 -2.712830 -1.320736 37 1 0 -0.436272 -3.529584 -0.556717 38 1 0 -1.005252 1.178538 -1.369914 39 1 0 -2.756056 0.014951 -2.535252 40 1 0 -5.984591 -1.252056 0.993876 41 1 0 -5.164907 -0.289071 -3.112960 42 1 0 -3.601825 2.117739 2.214096 43 1 0 3.096835 -1.312854 3.220001 44 1 0 -2.862535 4.390550 -1.196947 45 1 0 5.149739 -1.171090 2.197595 46 1 0 3.056661 0.090875 -1.332814 47 1 0 7.276215 -0.436462 1.212055 48 1 0 5.201946 0.821481 -2.340061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446288 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603217 4.266615 6.291530 0.000000 5 N 5.071110 3.492552 6.085640 2.958892 0.000000 6 N 2.560268 5.325567 8.703577 3.095432 4.803187 7 N 5.961731 4.630772 6.401662 2.828028 1.353237 8 N 7.154764 4.691889 5.976005 4.775376 2.188461 9 N 9.349831 12.805204 15.742131 9.479340 11.038895 10 C 3.851556 2.893288 5.669159 1.405815 2.467428 11 C 2.835540 3.116450 6.370360 2.391568 3.829667 12 C 3.661455 2.935487 6.370880 2.406270 1.449137 13 C 5.012208 2.370433 4.133248 2.419188 2.855185 14 C 3.922243 4.134043 6.402151 2.818225 5.018894 15 C 1.745966 4.153746 7.835821 3.016241 4.308509 16 C 5.231409 1.353050 3.587831 3.733784 3.362907 17 C 6.247543 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243935 9.959476 4.363643 5.646568 19 C 6.538404 2.333588 2.343382 4.863911 4.390944 20 C 7.394980 4.108410 2.353587 4.132987 4.593531 21 C 5.937474 3.555688 5.814140 4.190671 1.341071 22 C 1.716224 6.002639 10.141788 5.113029 5.860076 23 C 7.493173 3.588235 1.340296 4.989198 4.892313 24 C 3.982659 7.617090 11.111806 5.146906 6.593789 25 C 7.096672 5.170886 6.301274 4.036125 2.088695 26 C 4.708263 8.719834 12.419105 6.528651 7.775154 27 C 4.968182 8.013047 11.033571 4.830025 6.593927 28 C 6.082093 9.986487 13.516876 7.442372 8.778439 29 C 6.286811 9.373178 12.249905 6.000448 7.747467 30 C 6.761080 10.280937 13.441304 7.216819 8.767152 31 C 8.192484 11.673259 14.701652 8.444483 10.004244 32 H 2.777000 2.372487 6.073984 3.303615 4.076894 33 H 3.338493 3.901868 7.420363 2.565137 2.075203 34 H 3.336958 2.312704 6.391722 3.351554 2.059515 35 H 4.386434 4.980973 6.952673 2.527032 5.198398 36 H 4.789837 3.949309 5.472961 3.107539 5.152070 37 H 3.830184 4.650615 7.094704 3.845660 5.928532 38 H 5.213157 4.582599 6.355712 0.972386 2.491089 39 H 6.453409 4.491302 4.493918 2.326341 3.858579 40 H 6.945155 2.570810 2.607633 5.835572 5.078159 41 H 8.347635 5.191295 2.596875 4.752233 5.402239 42 H 5.814358 3.127745 5.824830 4.845486 2.128442 43 H 2.453393 6.810716 11.099976 6.152600 6.675076 44 H 8.044223 6.173547 6.755975 4.637668 3.129481 45 H 4.442695 8.712090 12.664280 7.040853 8.069468 46 H 4.894763 7.377712 10.103989 3.874532 5.876704 47 H 6.784174 10.854061 14.514229 8.489845 9.715284 48 H 7.107568 9.835868 12.359829 6.139552 8.008308 6 7 8 9 10 6 N 0.000000 7 N 5.126869 0.000000 8 N 6.973405 2.255306 0.000000 9 N 7.611105 10.680409 12.748131 0.000000 10 C 3.200153 2.981597 4.423329 10.324778 0.000000 11 C 2.490239 4.472451 5.863309 10.042296 1.558598 12 C 3.541201 2.429310 3.603095 10.334392 1.548933 13 C 4.649998 3.362067 4.201280 11.772523 1.536012 14 C 3.032895 5.406395 6.925538 10.122369 2.553259 15 C 1.296654 4.929669 6.483987 8.868018 2.546137 16 C 5.507920 4.198660 4.377094 12.877811 2.574837 17 C 5.473213 3.653246 4.519141 12.161083 2.547703 18 C 1.378992 6.022132 7.793591 6.865181 4.407846 19 C 6.840783 5.094334 4.849014 14.176857 3.864533 20 C 6.812750 4.642370 4.977047 13.517862 3.841982 21 C 6.040651 2.199887 1.322737 12.280409 3.533173 22 C 2.313652 6.499070 7.976506 7.768104 4.789632 23 C 7.379217 5.254943 5.111224 14.443801 4.328870 24 C 2.457148 6.729884 8.657604 5.389703 5.510386 25 C 6.436788 1.322013 1.355127 11.784857 4.084806 26 C 3.735487 7.964074 9.807276 4.831774 6.813823 27 C 2.838219 6.450200 8.552796 4.833434 5.537726 28 C 4.872696 8.807774 10.731144 3.509084 7.905295 29 C 4.220972 7.461027 9.593683 3.510732 6.830930 30 C 5.068041 8.584681 10.634884 2.595290 7.913991 31 C 6.469445 9.714048 11.779966 1.159790 9.234984 32 H 3.327489 4.962621 5.977129 10.938249 2.141368 33 H 2.951460 2.718515 4.199878 9.345351 2.163476 34 H 3.976291 3.304518 3.917401 10.975144 2.197464 35 H 2.803780 5.331229 7.108106 9.337715 2.827459 36 H 4.066485 5.510925 6.830769 11.083785 2.770463 37 H 3.275030 6.411616 7.883259 10.192390 3.500292 38 H 3.764293 1.996868 4.087487 9.635930 1.934687 39 H 5.242351 3.554714 4.842244 11.456428 2.710671 40 H 7.576859 5.913975 5.370745 15.019869 4.726423 41 H 7.552461 5.229944 5.584484 13.925205 4.710794 42 H 6.364371 3.227649 2.151829 12.875812 3.923150 43 H 3.355993 7.346610 8.722874 7.733447 5.805900 44 H 7.160207 2.101066 2.149709 11.985051 4.924146 45 H 4.091055 8.422545 10.118483 5.633873 7.122919 46 H 2.466982 5.636277 7.805858 5.652138 4.732949 47 H 5.836144 9.788855 11.652447 3.490274 8.894213 48 H 4.853324 7.544789 9.732496 3.492902 7.142959 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494555 0.000000 16 C 3.170513 3.086917 1.393641 3.849595 4.491616 17 C 3.561987 3.642073 1.394810 3.622531 4.909164 18 C 3.672101 4.400812 5.887066 4.292280 2.217467 19 C 4.449644 4.387738 2.448794 4.871445 5.830564 20 C 4.739861 4.801622 2.438290 4.685707 6.164756 21 C 4.828277 2.528849 3.454654 6.032433 5.409215 22 C 3.915571 4.543245 6.178603 4.770851 2.436467 23 C 5.074366 5.076032 2.792961 5.197874 6.527205 24 C 4.939033 5.509457 7.016583 5.349877 3.585024 25 C 5.612300 3.474088 4.081517 6.530610 6.170597 26 C 6.159477 6.689250 8.322415 6.587500 4.722759 27 C 5.220300 5.693005 7.001621 5.434561 4.122913 28 C 7.352156 7.800728 9.418722 7.671497 5.972010 29 C 6.581486 6.961949 8.269246 6.702106 5.507726 30 C 7.534778 7.920601 9.396813 7.722635 6.301284 31 C 8.915414 9.243544 10.698131 9.036429 7.718568 32 H 1.093615 2.824084 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621741 34 H 2.744585 1.089074 2.865165 4.224256 3.062781 35 H 2.166127 4.185469 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716991 3.776153 3.753197 39 H 3.745533 3.883471 2.129417 3.619033 4.932959 40 H 5.164521 5.067023 3.424223 5.655725 6.474237 41 H 5.619635 5.710783 3.422446 5.384831 7.020060 42 H 4.984792 2.864844 3.749556 6.270967 5.561879 43 H 4.950746 5.414087 7.177980 5.814491 3.496236 44 H 6.468156 4.457167 4.879808 7.254309 7.021540 45 H 6.339665 6.909323 8.604577 6.862873 4.847291 46 H 4.573986 5.045056 6.138822 4.715899 3.720034 47 H 8.288864 8.727474 10.410883 8.628939 6.866782 48 H 7.047615 7.361019 8.504283 7.054892 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793877 0.000000 19 C 1.383767 2.782776 7.988996 0.000000 20 C 2.755648 1.390561 8.132487 2.424203 0.000000 21 C 3.501177 4.154206 6.828267 4.223149 4.787212 22 C 6.651571 7.277229 1.367455 8.006411 8.546607 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895882 7.766027 1.475713 9.249692 9.138941 25 C 4.674011 4.182139 7.305862 5.286758 4.844218 26 C 9.119990 9.130664 2.510378 10.485498 10.497982 27 C 8.066250 7.523126 2.483067 9.373274 8.901617 28 C 10.307843 10.118172 3.780684 11.666200 11.498526 29 C 9.384151 8.687922 3.762728 10.673056 10.054903 30 C 10.427952 9.922266 4.269926 11.753227 11.299916 31 C 11.775218 11.141319 5.705402 13.085532 12.508581 32 H 2.753702 3.842842 4.310542 3.980990 4.812558 33 H 4.137417 4.473401 3.607810 5.461304 5.725707 34 H 2.924685 4.164683 4.682031 4.205564 5.163174 35 H 4.574991 3.832643 4.105483 5.597498 4.991553 36 H 3.392028 2.997357 5.355280 4.177804 3.849478 37 H 4.569213 4.624474 4.322836 5.536293 5.579580 38 H 3.998265 2.880398 4.907308 5.047643 4.194143 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644307 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400892 4.638281 7.077403 4.050051 5.152035 43 H 7.568299 8.314311 2.211831 8.912770 9.570705 44 H 5.558709 4.721632 8.034103 6.054352 5.274929 45 H 9.259395 9.532735 2.740653 10.625309 10.872731 46 H 7.287479 6.550992 2.670795 8.552449 7.921228 47 H 11.248261 11.153821 4.655688 12.614227 12.531879 48 H 9.708684 8.758017 4.630040 10.943820 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877850 0.000000 23 C 4.794290 8.840247 0.000000 24 C 7.829221 2.538727 9.780055 0.000000 25 C 2.089990 7.711125 5.337760 8.006571 0.000000 26 C 8.953588 3.033747 11.087587 1.400235 9.207922 27 C 7.896387 3.763309 9.716018 1.400044 7.711764 28 C 9.981718 4.413861 12.185010 2.421472 10.024054 29 C 9.041957 4.946626 10.945718 2.421407 8.664081 30 C 10.022761 5.209761 12.122476 2.794415 9.778612 31 C 11.253533 6.621346 13.393863 4.229914 10.857457 32 H 4.831872 4.222485 4.841591 5.693525 5.970049 33 H 3.241122 3.836235 6.112128 4.600644 3.883502 34 H 2.645705 4.504011 5.151887 5.938372 4.135604 35 H 6.340303 4.877265 5.743007 4.911810 6.511194 36 H 6.021307 5.792495 4.343435 6.409711 6.494499 37 H 6.910458 4.659511 5.958467 5.393210 7.551613 38 H 3.708020 5.652629 5.092817 5.579093 3.189901 39 H 4.607739 7.257102 3.370057 7.384760 4.200481 40 H 4.708902 8.511649 2.161045 9.969454 6.012568 41 H 5.595793 9.416795 2.143682 9.809146 5.324050 42 H 1.080353 6.922733 4.875022 8.198009 3.149385 43 H 7.616055 1.079835 9.810054 2.943343 8.514870 44 H 3.134033 8.550270 5.900666 8.599048 1.080329 45 H 9.170648 2.746978 11.342239 2.161770 9.649759 46 H 7.207607 4.023310 8.800262 2.145806 6.904649 47 H 10.881975 5.078149 13.181351 3.404476 10.986275 48 H 9.309358 5.884891 11.086371 3.404585 8.693198 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454062 2.454858 1.435500 32 H 6.805343 6.145135 8.074215 7.523549 8.389468 33 H 5.741854 4.806929 6.813688 6.043942 6.944205 34 H 7.004607 6.341823 8.210328 7.650824 8.495999 35 H 6.206968 4.750996 7.156698 5.931230 7.039621 36 H 7.668278 6.413847 8.735317 7.651716 8.729724 37 H 6.494802 5.649449 7.607934 6.896061 7.784627 38 H 6.938053 5.164287 7.776957 6.238435 7.474489 39 H 8.777688 6.964123 9.657514 8.036330 9.329509 40 H 11.147358 10.200533 12.376772 11.527528 12.552383 41 H 11.190844 9.444742 12.118788 10.519543 11.815033 42 H 9.254225 8.431575 10.364945 9.635146 10.538965 43 H 2.931811 4.299614 4.260703 5.300763 5.285359 44 H 9.803800 8.153948 10.512489 8.986880 10.140240 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257824 3.317154 0.000000 34 H 9.859885 2.596396 1.778836 0.000000 35 H 8.288852 3.058563 4.272297 4.725596 0.000000 36 H 10.016868 2.494692 4.740900 4.534355 1.776170 37 H 9.103483 2.476313 4.895683 4.856779 1.774556 38 H 8.640422 4.034845 2.565180 3.477634 3.474082 39 H 10.479688 4.295663 4.508392 4.620576 3.509665 40 H 13.911354 4.513892 6.141293 4.680249 6.475784 41 H 12.960239 5.787034 6.573650 6.163898 5.544898 42 H 11.818224 4.753977 3.635546 2.542194 6.738443 43 H 6.625750 5.158460 4.667490 5.278397 5.935421 44 H 11.123624 6.907355 4.773286 5.187207 7.119062 45 H 4.584179 6.831604 6.000159 7.059272 6.641228 46 H 4.599205 5.581966 4.260878 5.806663 3.945642 47 H 2.674587 8.949789 7.729746 9.069293 8.158008 48 H 2.675619 8.054475 6.493897 8.154132 6.175114 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131713 4.675439 2.403594 0.000000 40 H 4.990410 6.194782 6.024044 4.948079 0.000000 41 H 4.508945 6.276567 4.742870 2.495744 4.297129 42 H 6.247714 7.042045 4.524315 5.262447 4.303723 43 H 6.831696 5.626752 6.640894 8.315188 9.350489 44 H 7.181751 8.308138 3.714356 4.576927 6.810722 45 H 7.950939 6.659748 7.492115 9.290217 11.199500 46 H 5.618004 5.090248 4.205178 5.936270 9.431924 47 H 9.705015 8.495788 8.823688 10.718794 13.287655 48 H 7.919709 7.341770 6.292693 8.001150 11.855518 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459967 7.592949 0.000000 44 H 5.556157 4.165025 9.356941 0.000000 45 H 11.634942 9.349147 2.297787 10.327211 0.000000 46 H 8.420656 7.811798 4.764472 7.317277 4.293870 47 H 13.172281 11.218725 4.718806 11.484667 2.456190 48 H 10.454776 9.996351 6.316738 8.892740 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833299 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632175879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210735096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1772. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000002674 -0.000001797 2 9 0.000000221 -0.000001812 -0.000000431 3 9 -0.000000211 0.000001451 0.000000091 4 8 -0.000000134 0.000001262 0.000000440 5 7 0.000000142 -0.000000724 0.000002461 6 7 0.000000127 -0.000000302 -0.000001206 7 7 -0.000000044 0.000000429 0.000003112 8 7 0.000000157 -0.000000615 0.000004270 9 7 -0.000000288 0.000001604 -0.000000032 10 6 -0.000000026 0.000000104 0.000000082 11 6 0.000000015 -0.000000274 -0.000001423 12 6 0.000000165 -0.000001051 0.000001104 13 6 -0.000000073 0.000000496 -0.000000009 14 6 -0.000000134 0.000000867 -0.000002442 15 6 0.000000084 -0.000000946 -0.000001345 16 6 0.000000058 -0.000000511 -0.000000099 17 6 -0.000000213 0.000001813 0.000000350 18 6 0.000000108 -0.000001143 -0.000001302 19 6 0.000000035 -0.000000195 -0.000000162 20 6 -0.000000329 0.000002144 0.000000335 21 6 0.000000176 -0.000001365 0.000003086 22 6 0.000000348 -0.000002464 -0.000001576 23 6 -0.000000119 0.000001158 0.000000046 24 6 0.000000076 -0.000000565 -0.000001031 25 6 -0.000000063 0.000000406 0.000004249 26 6 0.000000137 -0.000001310 -0.000001384 27 6 -0.000000137 0.000000749 -0.000000440 28 6 0.000000047 -0.000000806 -0.000000986 29 6 -0.000000280 0.000001323 -0.000000252 30 6 -0.000000137 0.000000562 -0.000000508 31 6 0.000000087 0.000001223 -0.000000416 32 1 0.000000140 -0.000001096 -0.000001734 33 1 0.000000178 -0.000001151 0.000001248 34 1 0.000000269 -0.000002011 0.000000770 35 1 -0.000000238 0.000001692 -0.000002112 36 1 -0.000000190 0.000001339 -0.000002429 37 1 -0.000000098 0.000000548 -0.000003457 38 1 -0.000000197 0.000001388 0.000001444 39 1 -0.000000344 0.000002577 0.000000494 40 1 0.000000129 -0.000000995 -0.000000358 41 1 -0.000000429 0.000003197 0.000000513 42 1 0.000000317 -0.000002245 0.000002766 43 1 0.000000433 -0.000003333 -0.000001689 44 1 -0.000000124 0.000001224 0.000004991 45 1 0.000000303 -0.000002321 -0.000001824 46 1 -0.000000171 0.000001321 -0.000000235 47 1 0.000000199 -0.000001320 -0.000001361 48 1 -0.000000303 0.000002354 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000026 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 57 95 101 102 120 141 DE= -6.46D-11 DEPred=-1.13D-11 R= 5.73D+00 Trust test= 5.73D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00036 0.00234 0.00292 0.00356 0.00418 Eigenvalues --- 0.00582 0.00989 0.01071 0.01420 0.01559 Eigenvalues --- 0.01692 0.01760 0.01901 0.02016 0.02095 Eigenvalues --- 0.02100 0.02141 0.02157 0.02186 0.02195 Eigenvalues --- 0.02212 0.02217 0.02226 0.02235 0.02258 Eigenvalues --- 0.02276 0.02283 0.02301 0.02351 0.02459 Eigenvalues --- 0.02521 0.02732 0.02851 0.03867 0.04419 Eigenvalues --- 0.04882 0.04971 0.05382 0.05551 0.05619 Eigenvalues --- 0.05691 0.05944 0.06436 0.06608 0.07252 Eigenvalues --- 0.07532 0.08172 0.08512 0.09287 0.11180 Eigenvalues --- 0.12745 0.13291 0.14873 0.15321 0.15687 Eigenvalues --- 0.15917 0.15980 0.15990 0.16004 0.16006 Eigenvalues --- 0.16019 0.16066 0.16119 0.16344 0.16516 Eigenvalues --- 0.17115 0.17635 0.19597 0.21179 0.21853 Eigenvalues --- 0.22168 0.22549 0.22789 0.23279 0.23772 Eigenvalues --- 0.24132 0.24253 0.24436 0.24813 0.24969 Eigenvalues --- 0.25186 0.25505 0.25778 0.26121 0.27274 Eigenvalues --- 0.27521 0.29267 0.29633 0.31470 0.32158 Eigenvalues --- 0.32419 0.33268 0.33867 0.34397 0.34472 Eigenvalues --- 0.34583 0.34668 0.34730 0.34887 0.35062 Eigenvalues --- 0.35386 0.35498 0.35546 0.35584 0.35641 Eigenvalues --- 0.35720 0.35782 0.35986 0.36052 0.36363 Eigenvalues --- 0.37312 0.39140 0.41902 0.42135 0.42481 Eigenvalues --- 0.42859 0.43348 0.43932 0.45728 0.46014 Eigenvalues --- 0.46221 0.46633 0.47282 0.47450 0.47874 Eigenvalues --- 0.48076 0.48680 0.49578 0.50681 0.51518 Eigenvalues --- 0.52392 0.53652 0.54917 0.55823 0.61333 Eigenvalues --- 0.63761 0.66832 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.63862003D-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: 0.96158 0.03842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.918084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710390 2.595249 2 9 0 -3.549828 -0.978212 1.772340 3 9 0 -6.993191 -0.951995 -1.392006 4 8 0 -0.814882 0.230070 -1.271363 5 7 0 -2.110077 2.017352 0.699205 6 7 0 1.553241 -1.056714 0.251097 7 7 0 -1.842791 2.724428 -0.423227 8 7 0 -3.649889 3.570809 0.627699 9 7 0 8.624516 1.004094 -1.666989 10 6 0 -1.512279 -0.225110 -0.138771 11 6 0 -0.879980 -1.585531 0.283936 12 6 0 -1.358410 0.815106 0.998537 13 6 0 -2.998292 -0.432525 -0.467523 14 6 0 -0.817014 -2.562818 -0.894324 15 6 0 0.486856 -1.414917 0.895941 16 6 0 -3.943197 -0.794302 0.490864 17 6 0 -3.470600 -0.256801 -1.768116 18 6 0 2.655280 -0.988009 1.077176 19 6 0 -5.286951 -0.974728 0.214127 20 6 0 -4.810342 -0.427878 -2.099000 21 6 0 -3.193749 2.528175 1.301853 22 6 0 2.412474 -1.306189 2.384747 23 6 0 -5.696821 -0.783858 -1.096122 24 6 0 3.949623 -0.574727 0.501327 25 6 0 -2.793015 3.643546 -0.419605 26 6 0 5.148117 -0.723217 1.210003 27 6 0 3.983956 -0.018649 -0.783087 28 6 0 6.352228 -0.316885 0.657960 29 6 0 5.182989 0.389153 -1.346092 30 6 0 6.372901 0.242809 -0.624776 31 6 0 7.618174 0.663664 -1.201698 32 1 0 -1.534010 -2.002956 1.054647 33 1 0 -0.303002 1.077059 1.095178 34 1 0 -1.721714 0.427252 1.949148 35 1 0 -0.154827 -2.176478 -1.669789 36 1 0 -1.811712 -2.712833 -1.320736 37 1 0 -0.436272 -3.529588 -0.556715 38 1 0 -1.005253 1.178533 -1.369919 39 1 0 -2.756057 0.014944 -2.535254 40 1 0 -5.984592 -1.252048 0.993879 41 1 0 -5.164908 -0.289075 -3.112959 42 1 0 -3.601820 2.117741 2.214095 43 1 0 3.096834 -1.312848 3.220003 44 1 0 -2.862531 4.390549 -1.196950 45 1 0 5.149739 -1.171106 2.197588 46 1 0 3.056657 0.090892 -1.332806 47 1 0 7.276216 -0.436475 1.212049 48 1 0 5.201942 0.821500 -2.340053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603216 4.266615 6.291530 0.000000 5 N 5.071107 3.492550 6.085638 2.958892 0.000000 6 N 2.560268 5.325567 8.703577 3.095432 4.803184 7 N 5.961728 4.630770 6.401659 2.828029 1.353237 8 N 7.154760 4.691887 5.976005 4.775378 2.188461 9 N 9.349830 12.805202 15.742131 9.479339 11.038888 10 C 3.851555 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116452 6.370361 2.391568 3.829667 12 C 3.661452 2.935486 6.370879 2.406270 1.449137 13 C 5.012207 2.370434 4.133248 2.419188 2.855185 14 C 3.922244 4.134047 6.402156 2.818224 5.018895 15 C 1.745966 4.153746 7.835822 3.016241 4.308507 16 C 5.231408 1.353049 3.587831 3.733784 3.362906 17 C 6.247542 3.614075 3.610181 2.745296 3.620838 18 C 2.535068 6.243934 9.959475 4.363642 5.646563 19 C 6.538403 2.333588 2.343382 4.863910 4.390942 20 C 7.394979 4.108410 2.353587 4.132987 4.593531 21 C 5.937469 3.555685 5.814140 4.190672 1.341071 22 C 1.716225 6.002638 10.141788 5.113028 5.860072 23 C 7.493173 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617089 11.111806 5.146905 6.593784 25 C 7.096669 5.170883 6.301273 4.036127 2.088695 26 C 4.708263 8.719834 12.419105 6.528651 7.775154 27 C 4.968181 8.013044 11.033571 4.830023 6.593916 28 C 6.082093 9.986486 13.516876 7.442372 8.778437 29 C 6.286811 9.373175 12.249904 6.000445 7.747457 30 C 6.761080 10.280935 13.441303 7.216818 8.767146 31 C 8.192484 11.673257 14.701652 8.444482 10.004237 32 H 2.777000 2.372490 6.073985 3.303615 4.076894 33 H 3.338490 3.901867 7.420363 2.565137 2.075203 34 H 3.336954 2.312702 6.391722 3.351554 2.059515 35 H 4.386433 4.980977 6.952679 2.527032 5.198398 36 H 4.789838 3.949314 5.472966 3.107537 5.152071 37 H 3.830186 4.650618 7.094708 3.845659 5.928533 38 H 5.213157 4.582598 6.355710 0.972386 2.491090 39 H 6.453407 4.491302 4.493918 2.326341 3.858582 40 H 6.945154 2.570810 2.607633 5.835572 5.078157 41 H 8.347634 5.191295 2.596876 4.752233 5.402240 42 H 5.814353 3.127743 5.824830 4.845487 2.128442 43 H 2.453393 6.810714 11.099975 6.152599 6.675071 44 H 8.044220 6.173544 6.755973 4.637670 3.129481 45 H 4.442695 8.712091 12.664279 7.040854 8.069470 46 H 4.894762 7.377708 10.103988 3.874527 5.876688 47 H 6.784174 10.854061 14.514229 8.489845 9.715285 48 H 7.107567 9.835865 12.359829 6.139549 8.008295 6 7 8 9 10 6 N 0.000000 7 N 5.126868 0.000000 8 N 6.973403 2.255307 0.000000 9 N 7.611105 10.680403 12.748123 0.000000 10 C 3.200153 2.981598 4.423330 10.324777 0.000000 11 C 2.490239 4.472452 5.863310 10.042296 1.558598 12 C 3.541198 2.429310 3.603095 10.334387 1.548933 13 C 4.649998 3.362067 4.201282 11.772522 1.536012 14 C 3.032894 5.406396 6.925540 10.122370 2.553259 15 C 1.296654 4.929669 6.483985 8.868018 2.546137 16 C 5.507920 4.198658 4.377093 12.877810 2.574837 17 C 5.473213 3.653247 4.519145 12.161082 2.547703 18 C 1.378991 6.022129 7.793586 6.865180 4.407844 19 C 6.840783 5.094331 4.849012 14.176856 3.864533 20 C 6.812751 4.642371 4.977051 13.517862 3.841982 21 C 6.040648 2.199887 1.322737 12.280401 3.533174 22 C 2.313652 6.499066 7.976500 7.768104 4.789631 23 C 7.379218 5.254941 5.111224 14.443801 4.328870 24 C 2.457147 6.729880 8.657598 5.389703 5.510384 25 C 6.436787 1.322013 1.355127 11.784850 4.084807 26 C 3.735486 7.964075 9.807275 4.831774 6.813823 27 C 2.838220 6.450190 8.552784 4.833434 5.537723 28 C 4.872695 8.807774 10.731142 3.509084 7.905294 29 C 4.220973 7.461017 9.593670 3.510732 6.830927 30 C 5.068041 8.584675 10.634876 2.595290 7.913989 31 C 6.469445 9.714042 11.779958 1.159790 9.234982 32 H 3.327489 4.962621 5.977129 10.938250 2.141368 33 H 2.951457 2.718516 4.199878 9.345345 2.163476 34 H 3.976288 3.304518 3.917401 10.975139 2.197464 35 H 2.803778 5.331230 7.108109 9.337715 2.827460 36 H 4.066484 5.510925 6.830772 11.083785 2.770463 37 H 3.275031 6.411616 7.883260 10.192393 3.500292 38 H 3.764294 1.996870 4.087488 9.635929 1.934686 39 H 5.242351 3.554717 4.842250 11.456428 2.710671 40 H 7.576860 5.913972 5.370742 15.019868 4.726424 41 H 7.552461 5.229945 5.584489 13.925205 4.710794 42 H 6.364368 3.227649 2.151829 12.875803 3.923151 43 H 3.355992 7.346605 8.722866 7.733445 5.805898 44 H 7.160206 2.101066 2.149709 11.985044 4.924147 45 H 4.091053 8.422549 10.118486 5.633873 7.122919 46 H 2.466984 5.636261 7.805842 5.652139 4.732944 47 H 5.836143 9.788857 11.652448 3.490274 8.894213 48 H 4.853325 7.544775 9.732480 3.492903 7.142955 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494555 0.000000 16 C 3.170515 3.086916 1.393641 3.849599 4.491617 17 C 3.561987 3.642074 1.394810 3.622532 4.909164 18 C 3.672101 4.400808 5.887065 4.292280 2.217467 19 C 4.449645 4.387737 2.448794 4.871450 5.830564 20 C 4.739861 4.801622 2.438290 4.685709 6.164756 21 C 4.828277 2.528849 3.454655 6.032435 5.409213 22 C 3.915571 4.543240 6.178602 4.770851 2.436467 23 C 5.074367 5.076032 2.792961 5.197878 6.527206 24 C 4.939033 5.509452 7.016582 5.349877 3.585024 25 C 5.612300 3.474089 4.081518 6.530611 6.170596 26 C 6.159476 6.689249 8.322414 6.587497 4.722758 27 C 5.220300 5.692996 7.001619 5.434564 4.122913 28 C 7.352155 7.800726 9.418721 7.671495 5.972010 29 C 6.581486 6.961941 8.269244 6.702109 5.507726 30 C 7.534778 7.920596 9.396812 7.722635 6.301283 31 C 8.915414 9.243539 10.698130 9.036430 7.718568 32 H 1.093615 2.824085 2.631991 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179836 2.621739 34 H 2.744584 1.089074 2.865165 4.224256 3.062778 35 H 2.166127 4.185469 3.545717 1.090457 2.752219 36 H 2.171154 4.246276 2.708459 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776152 3.753197 39 H 3.745532 3.883472 2.129417 3.619031 4.932959 40 H 5.164523 5.067022 3.424223 5.655731 6.474238 41 H 5.619636 5.710783 3.422446 5.384833 7.020060 42 H 4.984792 2.864844 3.749558 6.270968 5.561876 43 H 4.950746 5.414083 7.177978 5.814492 3.496236 44 H 6.468157 4.457167 4.879809 7.254311 7.021539 45 H 6.339663 6.909325 8.604577 6.862866 4.847289 46 H 4.573987 5.045044 6.138818 4.715906 3.720035 47 H 8.288863 8.727474 10.410883 8.628935 6.866781 48 H 7.047616 7.361008 8.504281 7.054898 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793876 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501175 4.154209 6.828262 4.223147 4.787214 22 C 6.651570 7.277228 1.367455 8.006410 8.546606 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895881 7.766026 1.475713 9.249691 9.138941 25 C 4.674010 4.182142 7.305859 5.286756 4.844219 26 C 9.119990 9.130664 2.510378 10.485498 10.497982 27 C 8.066248 7.523125 2.483067 9.373273 8.901616 28 C 10.307843 10.118172 3.780684 11.666200 11.498526 29 C 9.384149 8.687921 3.762727 10.673055 10.054903 30 C 10.427950 9.922266 4.269926 11.753226 11.299915 31 C 11.775217 11.141319 5.705402 13.085531 12.508581 32 H 2.753703 3.842841 4.310542 3.980991 4.812558 33 H 4.137416 4.473401 3.607805 5.461303 5.725707 34 H 2.924684 4.164683 4.682026 4.205563 5.163174 35 H 4.574995 3.832646 4.105482 5.597503 4.991557 36 H 3.392033 2.997357 5.355279 4.177811 3.849480 37 H 4.569216 4.624475 4.322837 5.536297 5.579581 38 H 3.998263 2.880396 4.907308 5.047641 4.194141 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644307 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400891 4.638284 7.077398 4.050050 5.152037 43 H 7.568297 8.314310 2.211830 8.912769 9.570704 44 H 5.558708 4.721635 8.034100 6.054349 5.274931 45 H 9.259395 9.532734 2.740653 10.625309 10.872731 46 H 7.287476 6.550990 2.670795 8.552447 7.921228 47 H 11.248261 11.153820 4.655688 12.614227 12.531879 48 H 9.708681 8.758016 4.630040 10.943818 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877844 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829215 2.538727 9.780055 0.000000 25 C 2.089990 7.711121 5.337759 8.006567 0.000000 26 C 8.953587 3.033747 11.087587 1.400235 9.207922 27 C 7.896375 3.763308 9.716017 1.400044 7.711753 28 C 9.981715 4.413861 12.185009 2.421472 10.024053 29 C 9.041945 4.946625 10.945717 2.421407 8.664069 30 C 10.022754 5.209761 12.122476 2.794415 9.778606 31 C 11.253526 6.621345 13.393863 4.229914 10.857450 32 H 4.831872 4.222485 4.841592 5.693525 5.970050 33 H 3.241122 3.836231 6.112127 4.600638 3.883502 34 H 2.645705 4.504006 5.151887 5.938367 4.135604 35 H 6.340305 4.877264 5.743012 4.911809 6.511196 36 H 6.021309 5.792495 4.343440 6.409711 6.494501 37 H 6.910459 4.659513 5.958470 5.393212 7.551614 38 H 3.708021 5.652629 5.092814 5.579092 3.189903 39 H 4.607743 7.257100 3.370057 7.384760 4.200487 40 H 4.708900 8.511649 2.161045 9.969453 6.012565 41 H 5.595796 9.416794 2.143682 9.809146 5.324053 42 H 1.080353 6.922727 4.875023 8.198002 3.149384 43 H 7.616048 1.079835 9.810053 2.943343 8.514863 44 H 3.134032 8.550266 5.900665 8.599044 1.080329 45 H 9.170650 2.746980 11.342238 2.161770 9.649763 46 H 7.207591 4.023308 8.800261 2.145806 6.904633 47 H 10.881975 5.078150 13.181351 3.404476 10.986277 48 H 9.309343 5.884890 11.086370 3.404585 8.693182 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805342 6.145136 8.074214 7.523550 8.389468 33 H 5.741853 4.806918 6.813686 6.043932 6.944199 34 H 7.004605 6.341814 8.210325 7.650816 8.495993 35 H 6.206963 4.751000 7.156694 5.931233 7.039620 36 H 7.668274 6.413849 8.735314 7.651719 8.729724 37 H 6.494799 5.649456 7.607932 6.896067 7.784630 38 H 6.938055 5.164283 7.776958 6.238431 7.474488 39 H 8.777687 6.964122 9.657514 8.036329 9.329508 40 H 11.147358 10.200531 12.376772 11.527527 12.552382 41 H 11.190843 9.444742 12.118788 10.519543 11.815033 42 H 9.254222 8.431563 10.364942 9.635134 10.538957 43 H 2.931813 4.299612 4.260703 5.300761 5.285358 44 H 9.803801 8.153937 10.512488 8.986869 10.140234 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257818 3.317154 0.000000 34 H 9.859879 2.596397 1.778836 0.000000 35 H 8.288852 3.058563 4.272295 4.725596 0.000000 36 H 10.016868 2.494693 4.740900 4.534356 1.776170 37 H 9.103486 2.476312 4.895682 4.856778 1.774557 38 H 8.640421 4.034845 2.565182 3.477635 3.474081 39 H 10.479688 4.295661 4.508393 4.620576 3.509665 40 H 13.911353 4.513894 6.141292 4.680248 6.475790 41 H 12.960240 5.787033 6.573650 6.163898 5.544902 42 H 11.818216 4.753977 3.635546 2.542193 6.738444 43 H 6.625749 5.158461 4.667484 5.278392 5.935421 44 H 11.123618 6.907355 4.773286 5.187207 7.119064 45 H 4.584179 6.831602 6.000162 7.059273 6.641221 46 H 4.599205 5.581967 4.260862 5.806651 3.945650 47 H 2.674587 8.949788 7.729746 9.069293 8.158002 48 H 2.675619 8.054476 6.493885 8.154121 6.175120 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811594 0.000000 39 H 3.131710 4.675437 2.403593 0.000000 40 H 4.990418 6.194787 6.024042 4.948079 0.000000 41 H 4.508946 6.276568 4.742868 2.495744 4.297129 42 H 6.247717 7.042045 4.524315 5.262451 4.303720 43 H 6.831697 5.626755 6.640893 8.315187 9.350487 44 H 7.181753 8.308140 3.714357 4.576933 6.810718 45 H 7.950933 6.659741 7.492118 9.290216 11.199500 46 H 5.618010 5.090260 4.205170 5.936269 9.431921 47 H 9.705010 8.495784 8.823691 10.718794 13.287655 48 H 7.919713 7.341779 6.292687 8.001149 11.855516 41 42 43 44 45 41 H 0.000000 42 H 6.050911 0.000000 43 H 10.459966 7.592940 0.000000 44 H 5.556160 4.165025 9.356935 0.000000 45 H 11.634941 9.349148 2.297791 10.327215 0.000000 46 H 8.420657 7.811782 4.764469 7.317261 4.293870 47 H 13.172281 11.218724 4.718807 11.484669 2.456190 48 H 10.454777 9.996336 6.316735 8.892724 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634405089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212964261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000376 -0.000002710 -0.000001732 2 9 0.000000248 -0.000001834 -0.000000413 3 9 -0.000000211 0.000001435 0.000000073 4 8 -0.000000192 0.000001326 0.000000445 5 7 0.000000052 -0.000000640 0.000002447 6 7 0.000000061 -0.000000232 -0.000001170 7 7 -0.000000018 0.000000442 0.000003192 8 7 0.000000129 -0.000000675 0.000004249 9 7 -0.000000312 0.000001569 -0.000000046 10 6 -0.000000022 0.000000141 0.000000058 11 6 0.000000036 -0.000000310 -0.000001437 12 6 0.000000129 -0.000001023 0.000001110 13 6 -0.000000056 0.000000467 0.000000094 14 6 -0.000000152 0.000000916 -0.000002387 15 6 0.000000104 -0.000000955 -0.000001435 16 6 0.000000131 -0.000000488 -0.000000156 17 6 -0.000000270 0.000001853 0.000000278 18 6 0.000000237 -0.000001151 -0.000001237 19 6 -0.000000058 -0.000000243 -0.000000237 20 6 -0.000000275 0.000002175 0.000000327 21 6 0.000000205 -0.000001423 0.000003154 22 6 0.000000318 -0.000002476 -0.000001671 23 6 -0.000000118 0.000001118 0.000000122 24 6 0.000000034 -0.000000571 -0.000001048 25 6 0.000000028 0.000000420 0.000004132 26 6 0.000000050 -0.000001225 -0.000001379 27 6 -0.000000119 0.000000636 -0.000000379 28 6 0.000000065 -0.000000728 -0.000000946 29 6 -0.000000320 0.000001245 -0.000000340 30 6 -0.000000194 0.000000509 -0.000000478 31 6 0.000000207 0.000001289 -0.000000422 32 1 0.000000127 -0.000001109 -0.000001727 33 1 0.000000164 -0.000001142 0.000001229 34 1 0.000000273 -0.000002009 0.000000779 35 1 -0.000000244 0.000001690 -0.000002114 36 1 -0.000000215 0.000001339 -0.000002432 37 1 -0.000000087 0.000000540 -0.000003465 38 1 -0.000000144 0.000001377 0.000001443 39 1 -0.000000358 0.000002613 0.000000498 40 1 0.000000148 -0.000001020 -0.000000355 41 1 -0.000000425 0.000003210 0.000000527 42 1 0.000000309 -0.000002276 0.000002770 43 1 0.000000426 -0.000003356 -0.000001683 44 1 -0.000000139 0.000001233 0.000004986 45 1 0.000000309 -0.000002234 -0.000001788 46 1 -0.000000155 0.000001260 -0.000000273 47 1 0.000000197 -0.000001247 -0.000001332 48 1 -0.000000278 0.000002277 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000093 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 57 65 95 101 102 120 142 DE= 5.32D-11 DEPred=-1.92D-12 R=-2.77D+01 Trust test=-2.77D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00043 0.00182 0.00247 0.00339 0.00390 Eigenvalues --- 0.00567 0.00977 0.01063 0.01358 0.01571 Eigenvalues --- 0.01691 0.01841 0.01914 0.02014 0.02095 Eigenvalues --- 0.02109 0.02151 0.02166 0.02187 0.02191 Eigenvalues --- 0.02209 0.02216 0.02231 0.02235 0.02259 Eigenvalues --- 0.02277 0.02283 0.02305 0.02354 0.02459 Eigenvalues --- 0.02526 0.02722 0.02890 0.03868 0.04425 Eigenvalues --- 0.04766 0.04938 0.05380 0.05534 0.05606 Eigenvalues --- 0.05692 0.05826 0.06425 0.06574 0.07113 Eigenvalues --- 0.07629 0.08177 0.08517 0.09306 0.11234 Eigenvalues --- 0.12702 0.13220 0.14912 0.15305 0.15715 Eigenvalues --- 0.15898 0.15972 0.15990 0.16002 0.16005 Eigenvalues --- 0.16014 0.16061 0.16115 0.16357 0.16515 Eigenvalues --- 0.17119 0.17823 0.19849 0.21207 0.21849 Eigenvalues --- 0.22205 0.22547 0.22778 0.23168 0.23728 Eigenvalues --- 0.24079 0.24241 0.24431 0.24812 0.24967 Eigenvalues --- 0.25167 0.25450 0.25824 0.25978 0.27231 Eigenvalues --- 0.27574 0.29235 0.29573 0.31397 0.32161 Eigenvalues --- 0.32449 0.33292 0.33838 0.34399 0.34474 Eigenvalues --- 0.34576 0.34659 0.34782 0.34878 0.35068 Eigenvalues --- 0.35386 0.35489 0.35526 0.35587 0.35642 Eigenvalues --- 0.35721 0.35788 0.35984 0.36058 0.36348 Eigenvalues --- 0.37315 0.39034 0.41689 0.42113 0.42300 Eigenvalues --- 0.42706 0.43409 0.43923 0.45724 0.46044 Eigenvalues --- 0.46204 0.46631 0.47270 0.47335 0.47884 Eigenvalues --- 0.48079 0.48701 0.49501 0.50716 0.51343 Eigenvalues --- 0.52382 0.53623 0.54858 0.55740 0.61156 Eigenvalues --- 0.63720 0.66837 1.28047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.04870988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.04293 0.95707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 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0.00000 1.92823 A55 2.14119 0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 0.00000 0.00000 2.11144 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 -0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 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0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 0.00000 0.00000 0.01487 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 0.00000 0.00000 -0.91327 D31 1.25626 -0.00000 -0.00000 0.00000 0.00000 1.25626 D32 -2.98095 -0.00000 -0.00000 0.00000 0.00000 -2.98095 D33 -2.98382 -0.00000 -0.00000 0.00000 0.00000 -2.98382 D34 -0.81430 -0.00000 -0.00000 0.00000 0.00000 -0.81429 D35 1.23168 -0.00000 -0.00000 0.00000 0.00000 1.23168 D36 1.18260 -0.00000 -0.00000 0.00000 0.00000 1.18261 D37 -2.93105 0.00000 -0.00000 0.00000 0.00000 -2.93105 D38 -0.88508 -0.00000 -0.00000 0.00000 0.00000 -0.88508 D39 1.23354 0.00000 -0.00000 0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 -0.00000 -0.00000 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3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02509 -0.00000 -0.00000 0.00000 -0.00000 0.02509 D103 0.00969 0.00000 -0.00000 0.00000 -0.00000 0.00969 D104 -3.11821 -0.00000 -0.00000 0.00000 0.00000 -3.11821 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00772 0.00000 0.00000 -0.00000 0.00000 -0.00772 D108 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.107441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710376 2.595253 2 9 0 -3.549831 -0.978213 1.772339 3 9 0 -6.993191 -0.951998 -1.392010 4 8 0 -0.814882 0.230072 -1.271362 5 7 0 -2.110081 2.017351 0.699207 6 7 0 1.553242 -1.056711 0.251098 7 7 0 -1.842794 2.724430 -0.423223 8 7 0 -3.649893 3.570807 0.627703 9 7 0 8.624519 1.004077 -1.666996 10 6 0 -1.512280 -0.225110 -0.138771 11 6 0 -0.879978 -1.585529 0.283936 12 6 0 -1.358413 0.815105 0.998538 13 6 0 -2.998293 -0.432526 -0.467524 14 6 0 -0.817007 -2.562816 -0.894325 15 6 0 0.486856 -1.414911 0.895944 16 6 0 -3.943198 -0.794303 0.490863 17 6 0 -3.470599 -0.256803 -1.768117 18 6 0 2.655279 -0.988002 1.077179 19 6 0 -5.286951 -0.974730 0.214125 20 6 0 -4.810341 -0.427880 -2.099002 21 6 0 -3.193754 2.528172 1.301855 22 6 0 2.412473 -1.306175 2.384751 23 6 0 -5.696821 -0.783860 -1.096125 24 6 0 3.949623 -0.574724 0.501329 25 6 0 -2.793019 3.643547 -0.419600 26 6 0 5.148118 -0.723222 1.210001 27 6 0 3.983956 -0.018642 -0.783085 28 6 0 6.352229 -0.316894 0.657956 29 6 0 5.182989 0.389155 -1.346091 30 6 0 6.372903 0.242803 -0.624778 31 6 0 7.618176 0.663651 -1.201704 32 1 0 -1.534008 -2.002956 1.054647 33 1 0 -0.303005 1.077060 1.095182 34 1 0 -1.721718 0.427250 1.949148 35 1 0 -0.154819 -2.176473 -1.669788 36 1 0 -1.811703 -2.712833 -1.320739 37 1 0 -0.436264 -3.529585 -0.556715 38 1 0 -1.005255 1.178534 -1.369918 39 1 0 -2.756055 0.014942 -2.535254 40 1 0 -5.984593 -1.252050 0.993875 41 1 0 -5.164907 -0.289078 -3.112962 42 1 0 -3.601826 2.117736 2.214096 43 1 0 3.096831 -1.312829 3.220007 44 1 0 -2.862534 4.390553 -1.196942 45 1 0 5.149740 -1.171114 2.197585 46 1 0 3.056656 0.090904 -1.332801 47 1 0 7.276218 -0.436491 1.212042 48 1 0 5.201943 0.821504 -2.340051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603213 4.266616 6.291530 0.000000 5 N 5.071098 3.492549 6.085637 2.958893 0.000000 6 N 2.560267 5.325569 8.703579 3.095433 4.803186 7 N 5.961720 4.630770 6.401660 2.828032 1.353237 8 N 7.154750 4.691886 5.976006 4.775380 2.188461 9 N 9.349830 12.805206 15.742132 9.479341 11.038899 10 C 3.851551 2.893289 5.669159 1.405815 2.467428 11 C 2.835541 3.116454 6.370363 2.391568 3.829667 12 C 3.661444 2.935485 6.370879 2.406270 1.449137 13 C 5.012205 2.370434 4.133248 2.419189 2.855185 14 C 3.922246 4.134052 6.402161 2.818223 5.018895 15 C 1.745965 4.153747 7.835823 3.016240 4.308505 16 C 5.231406 1.353049 3.587831 3.733784 3.362904 17 C 6.247540 3.614075 3.610181 2.745296 3.620839 18 C 2.535068 6.243936 9.959476 4.363641 5.646562 19 C 6.538403 2.333588 2.343382 4.863911 4.390941 20 C 7.394978 4.108410 2.353587 4.132987 4.593531 21 C 5.937460 3.555683 5.814138 4.190673 1.341071 22 C 1.716225 6.002639 10.141788 5.113026 5.860066 23 C 7.493172 3.588235 1.340296 4.989198 4.892311 24 C 3.982658 7.617091 11.111807 5.146905 6.593787 25 C 7.096660 5.170883 6.301275 4.036129 2.088695 26 C 4.708264 8.719837 12.419106 6.528652 7.775159 27 C 4.968180 8.013046 11.033571 4.830022 6.593917 28 C 6.082094 9.986490 13.516877 7.442373 8.778445 29 C 6.286810 9.373177 12.249905 6.000446 7.747460 30 C 6.761080 10.280939 13.441304 7.216819 8.767153 31 C 8.192484 11.673261 14.701652 8.444483 10.004246 32 H 2.777001 2.372493 6.073987 3.303615 4.076894 33 H 3.338480 3.901867 7.420363 2.565138 2.075203 34 H 3.336946 2.312701 6.391720 3.351554 2.059514 35 H 4.386434 4.980981 6.952685 2.527031 5.198398 36 H 4.789841 3.949320 5.472973 3.107536 5.152072 37 H 3.830190 4.650622 7.094714 3.845658 5.928533 38 H 5.213153 4.582598 6.355708 0.972386 2.491091 39 H 6.453405 4.491302 4.493918 2.326341 3.858583 40 H 6.945154 2.570809 2.607633 5.835572 5.078155 41 H 8.347634 5.191295 2.596876 4.752234 5.402241 42 H 5.814344 3.127740 5.824828 4.845487 2.128443 43 H 2.453394 6.810714 11.099975 6.152596 6.675063 44 H 8.044212 6.173545 6.755977 4.637674 3.129481 45 H 4.442696 8.712094 12.664280 7.040854 8.069477 46 H 4.894760 7.377708 10.103988 3.874525 5.876685 47 H 6.784175 10.854065 14.514230 8.489847 9.715295 48 H 7.107567 9.835867 12.359829 6.139549 8.008298 6 7 8 9 10 6 N 0.000000 7 N 5.126870 0.000000 8 N 6.973405 2.255306 0.000000 9 N 7.611104 10.680414 12.748135 0.000000 10 C 3.200154 2.981599 4.423331 10.324779 0.000000 11 C 2.490239 4.472453 5.863310 10.042294 1.558598 12 C 3.541200 2.429310 3.603095 10.334395 1.548933 13 C 4.649999 3.362069 4.201284 11.772524 1.536012 14 C 3.032891 5.406398 6.925543 10.122360 2.553259 15 C 1.296654 4.929667 6.483983 8.868017 2.546136 16 C 5.507922 4.198658 4.377093 12.877813 2.574837 17 C 5.473213 3.653250 4.519148 12.161083 2.547702 18 C 1.378991 6.022128 7.793585 6.865180 4.407844 19 C 6.840785 5.094331 4.849012 14.176858 3.864533 20 C 6.812752 4.642373 4.977054 13.517862 3.841982 21 C 6.040650 2.199887 1.322737 12.280413 3.533174 22 C 2.313652 6.499061 7.976494 7.768104 4.789629 23 C 7.379219 5.254942 5.111225 14.443801 4.328870 24 C 2.457147 6.729882 8.657600 5.389703 5.510385 25 C 6.436789 1.322013 1.355127 11.784863 4.084809 26 C 3.735485 7.964081 9.807281 4.831774 6.813825 27 C 2.838220 6.450191 8.552784 4.833434 5.537723 28 C 4.872694 8.807782 10.731151 3.509084 7.905296 29 C 4.220973 7.461021 9.593675 3.510732 6.830928 30 C 5.068040 8.584683 10.634884 2.595290 7.913991 31 C 6.469444 9.714052 11.779969 1.159790 9.234985 32 H 3.327489 4.962623 5.977131 10.938248 2.141368 33 H 2.951458 2.718517 4.199878 9.345354 2.163476 34 H 3.976289 3.304518 3.917400 10.975147 2.197463 35 H 2.803773 5.331232 7.108111 9.337703 2.827460 36 H 4.066481 5.510928 6.830776 11.083774 2.770464 37 H 3.275026 6.411618 7.883262 10.192380 3.500292 38 H 3.764295 1.996872 4.087490 9.635935 1.934686 39 H 5.242351 3.554722 4.842254 11.456428 2.710670 40 H 7.576862 5.913971 5.370741 15.019871 4.726424 41 H 7.552462 5.229948 5.584492 13.925205 4.710794 42 H 6.364370 3.227649 2.151828 12.875816 3.923151 43 H 3.355992 7.346597 8.722857 7.733446 5.805896 44 H 7.160208 2.101066 2.149709 11.985056 4.924150 45 H 4.091051 8.422556 10.118493 5.633874 7.122921 46 H 2.466985 5.636258 7.805838 5.652139 4.732943 47 H 5.836141 9.788866 11.652459 3.490274 8.894216 48 H 4.853325 7.544778 9.732483 3.492902 7.142956 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078684 0.000000 15 C 1.507282 2.896294 3.869158 2.494555 0.000000 16 C 3.170516 3.086916 1.393641 3.849604 4.491617 17 C 3.561987 3.642074 1.394810 3.622535 4.909164 18 C 3.672100 4.400807 5.887065 4.292277 2.217467 19 C 4.449647 4.387736 2.448794 4.871455 5.830565 20 C 4.739862 4.801622 2.438290 4.685713 6.164757 21 C 4.828276 2.528849 3.454655 6.032436 5.409210 22 C 3.915571 4.543236 6.178602 4.770851 2.436467 23 C 5.074368 5.076031 2.792961 5.197883 6.527206 24 C 4.939032 5.509454 7.016582 5.349872 3.585024 25 C 5.612302 3.474089 4.081521 6.530615 6.170595 26 C 6.159474 6.689253 8.322416 6.587490 4.722757 27 C 5.220299 5.692997 7.001619 5.434560 4.122913 28 C 7.352153 7.800732 9.418723 7.671486 5.972009 29 C 6.581485 6.961944 8.269245 6.702103 5.507726 30 C 7.534776 7.920601 9.396814 7.722627 6.301283 31 C 8.915412 9.243546 10.698132 9.036420 7.718567 32 H 1.093615 2.824085 2.631993 2.150819 2.110657 33 H 2.842604 1.091717 3.462004 4.179835 2.621735 34 H 2.744583 1.089074 2.865164 4.224255 3.062776 35 H 2.166127 4.185468 3.545720 1.090457 2.752217 36 H 2.171154 4.246277 2.708462 1.092591 3.446978 37 H 2.164008 4.705901 4.020413 1.092515 2.726575 38 H 3.223503 2.422062 2.716988 3.776152 3.753196 39 H 3.745531 3.883472 2.129416 3.619031 4.932958 40 H 5.164525 5.067021 3.424223 5.655736 6.474239 41 H 5.619636 5.710783 3.422446 5.384836 7.020060 42 H 4.984791 2.864844 3.749557 6.270969 5.561874 43 H 4.950747 5.414077 7.177977 5.814493 3.496236 44 H 6.468159 4.457167 4.879813 7.254315 7.021538 45 H 6.339661 6.909330 8.604578 6.862858 4.847288 46 H 4.573987 5.045041 6.138818 4.715905 3.720035 47 H 8.288861 8.727481 10.410885 8.628925 6.866780 48 H 7.047615 7.361011 8.504282 7.054892 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501173 4.154209 6.828261 4.223145 4.787214 22 C 6.651570 7.277227 1.367455 8.006410 8.546606 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895882 7.766026 1.475713 9.249692 9.138942 25 C 4.674010 4.182146 7.305857 5.286756 4.844223 26 C 9.119992 9.130664 2.510378 10.485500 10.497983 27 C 8.066249 7.523125 2.483067 9.373273 8.901616 28 C 10.307845 10.118172 3.780684 11.666202 11.498527 29 C 9.384150 8.687921 3.762727 10.673056 10.054903 30 C 10.427953 9.922266 4.269926 11.753227 11.299916 31 C 11.775219 11.141319 5.705402 13.085533 12.508582 32 H 2.753705 3.842842 4.310541 3.980994 4.812559 33 H 4.137416 4.473402 3.607804 5.461302 5.725708 34 H 2.924682 4.164682 4.682027 4.205561 5.163173 35 H 4.575000 3.832649 4.105477 5.597508 4.991561 36 H 3.392039 2.997360 5.355276 4.177818 3.849484 37 H 4.569220 4.624477 4.322834 5.536303 5.579585 38 H 3.998262 2.880395 4.907308 5.047639 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400888 4.638284 7.077398 4.050047 5.152036 43 H 7.568297 8.314308 2.211830 8.912769 9.570704 44 H 5.558710 4.721641 8.034099 6.054351 5.274937 45 H 9.259397 9.532734 2.740653 10.625310 10.872731 46 H 7.287476 6.550989 2.670795 8.552447 7.921227 47 H 11.248264 11.153821 4.655688 12.614229 12.531879 48 H 9.708682 8.758016 4.630040 10.943819 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877838 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829217 2.538727 9.780055 0.000000 25 C 2.089990 7.711114 5.337760 8.006569 0.000000 26 C 8.953593 3.033748 11.087588 1.400235 9.207928 27 C 7.896376 3.763308 9.716017 1.400044 7.711754 28 C 9.981724 4.413862 12.185010 2.421472 10.024061 29 C 9.041949 4.946624 10.945717 2.421407 8.664074 30 C 10.022762 5.209761 12.122477 2.794414 9.778614 31 C 11.253536 6.621346 13.393863 4.229914 10.857461 32 H 4.831872 4.222486 4.841594 5.693524 5.970052 33 H 3.241122 3.836224 6.112127 4.600641 3.883503 34 H 2.645704 4.504003 5.151885 5.938370 4.135604 35 H 6.340305 4.877262 5.743017 4.911802 6.511199 36 H 6.021312 5.792496 4.343447 6.409705 6.494506 37 H 6.910459 4.659514 5.958476 5.393205 7.551617 38 H 3.708021 5.652626 5.092813 5.579094 3.189906 39 H 4.607745 7.257099 3.370056 7.384759 4.200493 40 H 4.708896 8.511650 2.161045 9.969455 6.012564 41 H 5.595797 9.416794 2.143682 9.809146 5.324058 42 H 1.080353 6.922722 4.875020 8.198006 3.149384 43 H 7.616040 1.079835 9.810053 2.943343 8.514855 44 H 3.134032 8.550259 5.900669 8.599045 1.080329 45 H 9.170657 2.746981 11.342239 2.161770 9.649770 46 H 7.207588 4.023307 8.800261 2.145806 6.904630 47 H 10.881986 5.078151 13.181352 3.404476 10.986288 48 H 9.309346 5.884889 11.086370 3.404585 8.693186 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805341 6.145135 8.074213 7.523549 8.389466 33 H 5.741859 4.806920 6.813694 6.043936 6.944206 34 H 7.004611 6.341816 8.210332 7.650819 8.495999 35 H 6.206953 4.750993 7.156683 5.931225 7.039609 36 H 7.668267 6.413844 8.735305 7.651712 8.729715 37 H 6.494789 5.649452 7.607920 6.896060 7.784619 38 H 6.938059 5.164284 7.776963 6.238434 7.474493 39 H 8.777687 6.964121 9.657513 8.036328 9.329508 40 H 11.147360 10.200532 12.376775 11.527528 12.552384 41 H 11.190843 9.444742 12.118788 10.519543 11.815033 42 H 9.254230 8.431565 10.364952 9.635139 10.538966 43 H 2.931815 4.299611 4.260705 5.300760 5.285358 44 H 9.803806 8.153938 10.512496 8.986873 10.140241 45 H 1.084404 3.401711 2.132165 3.872103 3.385414 46 H 3.391587 1.083547 3.871721 2.147190 3.394387 47 H 2.147331 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257826 3.317154 0.000000 34 H 9.859887 2.596396 1.778836 0.000000 35 H 8.288840 3.058564 4.272293 4.725595 0.000000 36 H 10.016857 2.494694 4.740900 4.534356 1.776170 37 H 9.103474 2.476312 4.895681 4.856777 1.774557 38 H 8.640426 4.034845 2.565184 3.477635 3.474081 39 H 10.479688 4.295661 4.508394 4.620575 3.509667 40 H 13.911355 4.513897 6.141291 4.680246 6.475795 41 H 12.960239 5.787034 6.573651 6.163897 5.544907 42 H 11.818227 4.753977 3.635546 2.542193 6.738445 43 H 6.625750 5.158463 4.667477 5.278388 5.935420 44 H 11.123628 6.907358 4.773286 5.187207 7.119068 45 H 4.584180 6.831600 6.000168 7.059280 6.641210 46 H 4.599205 5.581967 4.260860 5.806650 3.945647 47 H 2.674588 8.949786 7.729755 9.069302 8.157990 48 H 2.675619 8.054476 6.493888 8.154124 6.175113 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811593 0.000000 39 H 3.131709 4.675438 2.403592 0.000000 40 H 4.990425 6.194793 6.024040 4.948079 0.000000 41 H 4.508949 6.276571 4.742867 2.495744 4.297129 42 H 6.247719 7.042046 4.524316 5.262452 4.303716 43 H 6.831698 5.626757 6.640890 8.315184 9.350488 44 H 7.181759 8.308144 3.714360 4.576941 6.810719 45 H 7.950924 6.659729 7.492122 9.290215 11.199502 46 H 5.618007 5.090259 4.205168 5.936268 9.431921 47 H 9.705000 8.495770 8.823697 10.718794 13.287658 48 H 7.919707 7.341773 6.292689 8.001148 11.855517 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459966 7.592934 0.000000 44 H 5.556167 4.165024 9.356925 0.000000 45 H 11.634940 9.349157 2.297796 10.327221 0.000000 46 H 8.420656 7.811781 4.764467 7.317257 4.293870 47 H 13.172281 11.218736 4.718810 11.484680 2.456191 48 H 10.454776 9.996340 6.316733 8.892727 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634406631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212965800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000491 -0.000002731 -0.000001580 2 9 0.000000347 -0.000001807 -0.000000357 3 9 -0.000000165 0.000001482 0.000000080 4 8 -0.000000349 0.000001476 0.000000470 5 7 -0.000000039 -0.000000566 0.000002422 6 7 -0.000000237 -0.000000247 -0.000001212 7 7 -0.000000008 0.000000312 0.000003153 8 7 0.000000029 -0.000000739 0.000004265 9 7 -0.000000158 0.000001663 -0.000000129 10 6 -0.000000009 0.000000204 0.000000012 11 6 0.000000141 -0.000000512 -0.000001424 12 6 -0.000000009 -0.000001013 0.000001138 13 6 0.000000061 0.000000369 0.000000401 14 6 -0.000000186 0.000001069 -0.000002241 15 6 0.000000189 -0.000001034 -0.000001672 16 6 0.000000132 -0.000000484 -0.000000417 17 6 -0.000000346 0.000001798 0.000000123 18 6 0.000000442 -0.000001136 -0.000001129 19 6 -0.000000132 -0.000000226 -0.000000269 20 6 -0.000000146 0.000002209 0.000000275 21 6 0.000000223 -0.000001214 0.000003321 22 6 0.000000198 -0.000002491 -0.000001743 23 6 -0.000000242 0.000001045 0.000000252 24 6 0.000000004 -0.000000603 -0.000001083 25 6 0.000000184 0.000000432 0.000004037 26 6 0.000000027 -0.000001293 -0.000001324 27 6 -0.000000038 0.000000638 -0.000000350 28 6 0.000000272 -0.000000564 -0.000001302 29 6 -0.000000131 0.000001313 -0.000000354 30 6 -0.000000134 0.000000495 -0.000000473 31 6 -0.000000245 0.000001125 -0.000000108 32 1 0.000000098 -0.000001105 -0.000001755 33 1 0.000000128 -0.000001120 0.000001167 34 1 0.000000311 -0.000001958 0.000000793 35 1 -0.000000269 0.000001653 -0.000002109 36 1 -0.000000273 0.000001341 -0.000002462 37 1 -0.000000085 0.000000535 -0.000003466 38 1 -0.000000079 0.000001342 0.000001425 39 1 -0.000000363 0.000002624 0.000000461 40 1 0.000000158 -0.000000990 -0.000000356 41 1 -0.000000405 0.000003201 0.000000534 42 1 0.000000391 -0.000002360 0.000002790 43 1 0.000000440 -0.000003374 -0.000001640 44 1 -0.000000162 0.000001207 0.000004973 45 1 0.000000307 -0.000002249 -0.000001801 46 1 -0.000000183 0.000001284 -0.000000270 47 1 0.000000121 -0.000001267 -0.000001335 48 1 -0.000000299 0.000002265 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001370 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 0.000000086 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 57 65 95 101 102 120 143 DE= 2.27D-11 DEPred=-1.11D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00060 0.00226 0.00254 0.00346 0.00397 Eigenvalues --- 0.00581 0.00974 0.01051 0.01344 0.01572 Eigenvalues --- 0.01655 0.01736 0.01887 0.02015 0.02085 Eigenvalues --- 0.02099 0.02146 0.02161 0.02186 0.02189 Eigenvalues --- 0.02208 0.02216 0.02232 0.02236 0.02255 Eigenvalues --- 0.02276 0.02283 0.02288 0.02348 0.02448 Eigenvalues --- 0.02522 0.02722 0.02813 0.03842 0.04440 Eigenvalues --- 0.04794 0.04967 0.05359 0.05538 0.05610 Eigenvalues --- 0.05690 0.05807 0.06421 0.06541 0.07095 Eigenvalues --- 0.07550 0.08172 0.08355 0.09296 0.10835 Eigenvalues --- 0.12701 0.13191 0.14904 0.15318 0.15685 Eigenvalues --- 0.15908 0.15972 0.15989 0.16002 0.16006 Eigenvalues --- 0.16012 0.16058 0.16115 0.16332 0.16449 Eigenvalues --- 0.17066 0.17638 0.19526 0.21023 0.21842 Eigenvalues --- 0.22143 0.22538 0.22770 0.23193 0.23730 Eigenvalues --- 0.24032 0.24219 0.24429 0.24810 0.24969 Eigenvalues --- 0.25172 0.25469 0.25786 0.26018 0.27269 Eigenvalues --- 0.27502 0.29084 0.29594 0.31414 0.32084 Eigenvalues --- 0.32372 0.33271 0.33883 0.34389 0.34463 Eigenvalues --- 0.34572 0.34661 0.34730 0.34871 0.35065 Eigenvalues --- 0.35377 0.35492 0.35526 0.35578 0.35641 Eigenvalues --- 0.35720 0.35780 0.35980 0.36048 0.36354 Eigenvalues --- 0.37300 0.38967 0.41878 0.42045 0.42163 Eigenvalues --- 0.42624 0.43360 0.43913 0.45704 0.45975 Eigenvalues --- 0.46167 0.46633 0.47277 0.47382 0.47881 Eigenvalues --- 0.48055 0.48685 0.49482 0.50780 0.51392 Eigenvalues --- 0.52398 0.53614 0.54871 0.55701 0.61073 Eigenvalues --- 0.63586 0.66715 1.28114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.04453807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90054 0.09946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008947 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95313 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87535 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00001 0.00001 1.92490 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 0.00000 0.00001 0.00001 1.92538 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00001 -0.00001 1.89882 A25 1.94829 0.00000 0.00000 0.00001 0.00001 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92396 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 -0.00000 -0.00000 -0.00000 1.89271 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-0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00001 -0.00001 3.14077 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D119 3.13329 0.00000 0.00000 0.00001 0.00001 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.201912D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710427 2.595226 2 9 0 -3.549822 -0.978232 1.772331 3 9 0 -6.993190 -0.951959 -1.392012 4 8 0 -0.814880 0.230092 -1.271354 5 7 0 -2.110073 2.017347 0.699236 6 7 0 1.553244 -1.056737 0.251077 7 7 0 -1.842800 2.724425 -0.423196 8 7 0 -3.649893 3.570794 0.627746 9 7 0 8.624517 1.004134 -1.666970 10 6 0 -1.512277 -0.225104 -0.138769 11 6 0 -0.879983 -1.585536 0.283917 12 6 0 -1.358403 0.815099 0.998552 13 6 0 -2.998289 -0.432512 -0.467523 14 6 0 -0.817038 -2.562807 -0.894355 15 6 0 0.486857 -1.414942 0.895918 16 6 0 -3.943194 -0.794303 0.490858 17 6 0 -3.470597 -0.256766 -1.768113 18 6 0 2.655284 -0.988036 1.077159 19 6 0 -5.286949 -0.974723 0.214120 20 6 0 -4.810339 -0.427836 -2.098998 21 6 0 -3.193742 2.528163 1.301896 22 6 0 2.412474 -1.306226 2.384726 23 6 0 -5.696820 -0.783831 -1.096125 24 6 0 3.949627 -0.574749 0.501315 25 6 0 -2.793029 3.643538 -0.419566 26 6 0 5.148100 -0.723080 1.210060 27 6 0 3.983985 -0.018818 -0.783162 28 6 0 6.352210 -0.316735 0.658024 29 6 0 5.183017 0.388993 -1.346162 30 6 0 6.372906 0.242811 -0.624776 31 6 0 7.618177 0.663686 -1.201686 32 1 0 -1.534011 -2.002966 1.054628 33 1 0 -0.302994 1.077052 1.095185 34 1 0 -1.721698 0.427237 1.949163 35 1 0 -0.154863 -2.176460 -1.669827 36 1 0 -1.811743 -2.712814 -1.320755 37 1 0 -0.436294 -3.529583 -0.556766 38 1 0 -1.005248 1.178555 -1.369897 39 1 0 -2.756056 0.014993 -2.535248 40 1 0 -5.984589 -1.252053 0.993869 41 1 0 -5.164906 -0.289015 -3.112955 42 1 0 -3.601799 2.117721 2.214141 43 1 0 3.096830 -1.312902 3.219984 44 1 0 -2.862557 4.390541 -1.196910 45 1 0 5.149710 -1.170845 2.197702 46 1 0 3.056704 0.090604 -1.332935 47 1 0 7.276179 -0.436197 1.212171 48 1 0 5.201987 0.821225 -2.340172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749410 4.676595 0.000000 4 O 4.603213 4.266611 6.291528 0.000000 5 N 5.071108 3.492550 6.085633 2.958890 0.000000 6 N 2.560268 5.325567 8.703577 3.095438 4.803200 7 N 5.961731 4.630760 6.401635 2.828019 1.353237 8 N 7.154760 4.691879 5.975981 4.775371 2.188459 9 N 9.349833 12.805199 15.742131 9.479339 11.038884 10 C 3.851551 2.893285 5.669158 1.405815 2.467428 11 C 2.835540 3.116446 6.370358 2.391571 3.829671 12 C 3.661452 2.935488 6.370880 2.406267 1.449137 13 C 5.012203 2.370431 4.133249 2.419186 2.855182 14 C 3.922250 4.134030 6.402136 2.818229 5.018893 15 C 1.745968 4.153745 7.835821 3.016243 4.308519 16 C 5.231405 1.353050 3.587831 3.733781 3.362905 17 C 6.247539 3.614075 3.610181 2.745294 3.620833 18 C 2.535069 6.243933 9.959476 4.363643 5.646572 19 C 6.538401 2.333590 2.343382 4.863909 4.390941 20 C 7.394975 4.108409 2.353587 4.132984 4.593525 21 C 5.937469 3.555686 5.814137 4.190672 1.341070 22 C 1.716223 6.002631 10.141783 5.113023 5.860072 23 C 7.493170 3.588235 1.340296 4.989197 4.892308 24 C 3.982660 7.617088 11.111806 5.146907 6.593793 25 C 7.096672 5.170871 6.301238 4.036116 2.088694 26 C 4.708260 8.719811 12.419102 6.528635 7.775086 27 C 4.968189 8.013069 11.033577 4.830050 6.594013 28 C 6.082091 9.986466 13.516873 7.442358 8.778375 29 C 6.286818 9.373195 12.249909 6.000468 7.747538 30 C 6.761083 10.280934 13.441304 7.216820 8.767150 31 C 8.192487 11.673255 14.701653 8.444484 10.004237 32 H 2.776997 2.372482 6.073985 3.303617 4.076894 33 H 3.338499 3.901873 7.420361 2.565127 2.075202 34 H 3.336950 2.312715 6.391734 3.351554 2.059515 35 H 4.386449 4.980959 6.952647 2.527033 5.198397 36 H 4.789839 3.949287 5.472941 3.107550 5.152066 37 H 3.830195 4.650607 7.094693 3.845662 5.928534 38 H 5.213155 4.582596 6.355708 0.972386 2.491088 39 H 6.453408 4.491302 4.493917 2.326341 3.858576 40 H 6.945151 2.570811 2.607635 5.835570 5.078155 41 H 8.347631 5.191294 2.596875 4.752230 5.402232 42 H 5.814345 3.127751 5.824844 4.845486 2.128441 43 H 2.453388 6.810705 11.099969 6.152595 6.675071 44 H 8.044225 6.173528 6.755923 4.637657 3.129481 45 H 4.442689 8.712055 12.664280 7.040831 8.069350 46 H 4.894775 7.377755 10.103999 3.874585 5.876873 47 H 6.784167 10.854026 14.514223 8.489821 9.715179 48 H 7.107577 9.835898 12.359836 6.139585 8.008429 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973418 2.255306 0.000000 9 N 7.611111 10.680407 12.748122 0.000000 10 C 3.200158 2.981588 4.423324 10.324777 0.000000 11 C 2.490241 4.472448 5.863306 10.042304 1.558600 12 C 3.541211 2.429308 3.603093 10.334381 1.548934 13 C 4.649999 3.362049 4.201269 11.772521 1.536011 14 C 3.032903 5.406385 6.925527 10.122400 2.553257 15 C 1.296654 4.929678 6.483994 8.868023 2.546139 16 C 5.507921 4.198643 4.377081 12.877809 2.574835 17 C 5.473214 3.653222 4.519126 12.161081 2.547702 18 C 1.378993 6.022142 7.793598 6.865183 4.407846 19 C 6.840784 5.094314 4.848996 14.176857 3.864532 20 C 6.812750 4.642344 4.977028 13.517861 3.841981 21 C 6.040662 2.199888 1.322737 12.280394 3.533174 22 C 2.313650 6.499072 7.976503 7.768107 4.789626 23 C 7.379218 5.254919 5.111204 14.443801 4.328869 24 C 2.457150 6.729895 8.657611 5.389706 5.510386 25 C 6.436803 1.322012 1.355128 11.784856 4.084796 26 C 3.735501 7.964013 9.807198 4.831775 6.813805 27 C 2.838209 6.450300 8.552898 4.833435 5.537751 28 C 4.872708 8.807717 10.731070 3.509084 7.905278 29 C 4.220967 7.461113 9.593773 3.510732 6.830949 30 C 5.068046 8.584688 10.634886 2.595291 7.913991 31 C 6.469451 9.714051 11.779962 1.159791 9.234984 32 H 3.327490 4.962615 5.977122 10.938256 2.141369 33 H 2.951473 2.718515 4.199879 9.345334 2.163473 34 H 3.976295 3.304516 3.917401 10.975126 2.197468 35 H 2.803798 5.331219 7.108095 9.337757 2.827455 36 H 4.066495 5.510911 6.830752 11.083821 2.770464 37 H 3.275033 6.411608 7.883251 10.192421 3.500292 38 H 3.764303 1.996859 4.087484 9.635926 1.934687 39 H 5.242355 3.554690 4.842230 11.456429 2.710673 40 H 7.576860 5.913955 5.370726 15.019868 4.726422 41 H 7.552460 5.229915 5.584463 13.925204 4.710793 42 H 6.364376 3.227649 2.151832 12.875788 3.923152 43 H 3.355993 7.346613 8.722870 7.733453 5.805893 44 H 7.160224 2.101066 2.149710 11.985057 4.924134 45 H 4.091080 8.422436 10.118345 5.633871 7.122891 46 H 2.466957 5.636468 7.806051 5.652138 4.732999 47 H 5.836159 9.788755 11.652321 3.490276 8.894186 48 H 4.853313 7.544931 9.732649 3.492903 7.142991 11 12 13 14 15 11 C 0.000000 12 C 2.550027 0.000000 13 C 2.526133 2.528860 0.000000 14 C 1.532105 3.909785 3.078668 0.000000 15 C 1.507282 2.896308 3.869158 2.494558 0.000000 16 C 3.170510 3.086920 1.393640 3.849580 4.491616 17 C 3.561986 3.642073 1.394811 3.622520 4.909163 18 C 3.672104 4.400813 5.887065 4.292295 2.217469 19 C 4.449642 4.387741 2.448795 4.871429 5.830564 20 C 4.739858 4.801621 2.438290 4.685693 6.164754 21 C 4.828279 2.528849 3.454655 6.032430 5.409224 22 C 3.915569 4.543238 6.178596 4.770862 2.436466 23 C 5.074363 5.076033 2.792962 5.197858 6.527204 24 C 4.939037 5.509456 7.016581 5.349895 3.585026 25 C 5.612294 3.474087 4.081496 6.530595 6.170605 26 C 6.159493 6.689194 8.322402 6.587567 4.722769 27 C 5.220292 5.693068 7.001636 5.434526 4.122908 28 C 7.352172 7.800677 9.418709 7.671561 5.972019 29 C 6.581481 6.961998 8.269259 6.702083 5.507724 30 C 7.534785 7.920596 9.396813 7.722660 6.301288 31 C 8.915422 9.243536 10.698131 9.036458 7.718573 32 H 1.093616 2.824088 2.631991 2.150815 2.110657 33 H 2.842613 1.091717 3.462001 4.179843 2.621756 34 H 2.744592 1.089074 2.865175 4.224260 3.062787 35 H 2.166127 4.185472 3.545696 1.090457 2.752229 36 H 2.171152 4.246276 2.708444 1.092591 3.446980 37 H 2.164007 4.705907 4.020402 1.092515 2.726574 38 H 3.223507 2.422059 2.716988 3.776156 3.753202 39 H 3.745536 3.883471 2.129419 3.619029 4.932961 40 H 5.164518 5.067024 3.424223 5.655709 6.474237 41 H 5.619633 5.710781 3.422445 5.384818 7.020057 42 H 4.984793 2.864841 3.749565 6.270964 5.561882 43 H 4.950743 5.414079 7.177971 5.814501 3.496234 44 H 6.468149 4.457165 4.879781 7.254291 7.021548 45 H 6.339695 6.909230 8.604559 6.862978 4.847311 46 H 4.573965 5.045184 6.138853 4.715806 3.720022 47 H 8.288885 8.727392 10.410863 8.629026 6.866793 48 H 7.047603 7.361103 8.504305 7.054837 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627306 6.793876 0.000000 19 C 1.383767 2.782776 7.988997 0.000000 20 C 2.755647 1.390560 8.132486 2.424202 0.000000 21 C 3.501177 4.154207 6.828269 4.223148 4.787212 22 C 6.651565 7.277223 1.367455 8.006406 8.546600 23 C 2.365127 2.384414 8.632641 1.386065 1.385039 24 C 7.895881 7.766026 1.475713 9.249692 9.138940 25 C 4.673990 4.182110 7.305872 5.286732 4.844184 26 C 9.119975 9.130658 2.510378 10.485488 10.497978 27 C 8.066267 7.523134 2.483068 9.373288 8.901621 28 C 10.307830 10.118166 3.780686 11.666191 11.498522 29 C 9.384165 8.687928 3.762729 10.673068 10.054906 30 C 10.427951 9.922266 4.269928 11.753228 11.299915 31 C 11.775217 11.141319 5.705404 13.085533 12.508582 32 H 2.753700 3.842844 4.310543 3.980989 4.812558 33 H 4.137419 4.473395 3.607814 5.461306 5.725701 34 H 2.924698 4.164691 4.682025 4.205577 5.163183 35 H 4.574972 3.832621 4.105510 5.597475 4.991526 36 H 3.392006 2.997348 5.355294 4.177781 3.849463 37 H 4.569204 4.624467 4.322849 5.536283 5.579569 38 H 3.998262 2.880394 4.907311 5.047641 4.194139 39 H 3.349861 1.083013 6.583172 3.865745 2.146274 40 H 2.151708 3.865138 8.644307 1.082414 3.409401 41 H 3.838666 2.163405 8.899497 3.399194 1.083096 42 H 3.400903 4.638292 7.077397 4.050065 5.152048 43 H 7.568290 8.314304 2.211832 8.912762 9.570697 44 H 5.558682 4.721594 8.034118 6.054316 5.274881 45 H 9.259374 9.532729 2.740656 10.625295 10.872730 46 H 7.287513 6.551008 2.670797 8.552475 7.921237 47 H 11.248238 11.153811 4.655688 12.614210 12.531873 48 H 9.708707 8.758027 4.630041 10.943839 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877842 0.000000 23 C 4.794289 8.840241 0.000000 24 C 7.829222 2.538727 9.780055 0.000000 25 C 2.089992 7.711127 5.337727 8.006583 0.000000 26 C 8.953510 3.033736 11.087582 1.400235 9.207853 27 C 7.896476 3.763321 9.716026 1.400043 7.711871 28 C 9.981644 4.413855 12.185004 2.421473 10.023989 29 C 9.042032 4.946636 10.945724 2.421409 8.664176 30 C 10.022757 5.209764 12.122477 2.794417 9.778620 31 C 11.253524 6.621349 13.393864 4.229917 10.857460 32 H 4.831871 4.222482 4.841591 5.693527 5.970040 33 H 3.241123 3.836234 6.112126 4.600643 3.883503 34 H 2.645705 4.503997 5.151899 5.938364 4.135604 35 H 6.340300 4.877287 5.742981 4.911840 6.511179 36 H 6.021300 5.792502 4.343415 6.409731 6.494479 37 H 6.910458 4.659525 5.958456 5.393226 7.551601 38 H 3.708021 5.652624 5.092814 5.579095 3.189894 39 H 4.607740 7.257098 3.370057 7.384762 4.200454 40 H 4.708900 8.511644 2.161045 9.969453 6.012542 41 H 5.595792 9.416788 2.143683 9.809144 5.324013 42 H 1.080353 6.922716 4.875036 8.198001 3.149387 43 H 7.616045 1.079835 9.810046 2.943347 8.514873 44 H 3.134033 8.550276 5.900621 8.599066 1.080329 45 H 9.170513 2.746956 11.342234 2.161771 9.649635 46 H 7.207780 4.023328 8.800278 2.145805 6.904849 47 H 10.881853 5.078136 13.181342 3.404476 10.986162 48 H 9.309488 5.884904 11.086381 3.404585 8.693357 26 27 28 29 30 26 C 0.000000 27 C 2.413314 0.000000 28 C 1.385547 2.788236 0.000000 29 C 2.787866 1.385986 2.425247 0.000000 30 C 2.408260 2.408419 1.399676 1.399144 0.000000 31 C 3.720339 3.721334 2.454062 2.454860 1.435500 32 H 6.805357 6.145128 8.074228 7.523545 8.389473 33 H 5.741785 4.807006 6.813625 6.043998 6.944197 34 H 7.004544 6.341875 8.210270 7.650864 8.495987 35 H 6.207051 4.750964 7.156778 5.931212 7.039658 36 H 7.668343 6.413820 8.735381 7.651700 8.729753 37 H 6.494890 5.649388 7.608015 6.896016 7.784651 38 H 6.938018 5.164340 7.776924 6.238477 7.474489 39 H 8.777686 6.964130 9.657512 8.036335 9.329510 40 H 11.147346 10.200547 12.376761 11.527541 12.552383 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254138 8.431651 10.364863 9.635209 10.538951 43 H 2.931790 4.299636 4.260691 5.300784 5.285366 44 H 9.803737 8.154065 10.512429 8.986987 10.140256 45 H 1.084404 3.401709 2.132163 3.872102 3.385411 46 H 3.391584 1.083547 3.871718 2.147189 3.394386 47 H 2.147330 3.872222 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406926 1.084085 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796149 0.000000 33 H 8.257811 3.317161 0.000000 34 H 9.859870 2.596403 1.778836 0.000000 35 H 8.288893 3.058562 4.272303 4.725601 0.000000 36 H 10.016902 2.494686 4.740904 4.534357 1.776169 37 H 9.103512 2.476315 4.895692 4.856786 1.774556 38 H 8.640420 4.034847 2.565169 3.477634 3.474082 39 H 10.479691 4.295668 4.508384 4.620583 3.509648 40 H 13.911354 4.513890 6.141296 4.680261 6.475763 41 H 12.960239 5.787034 6.573642 6.163906 5.544871 42 H 11.818205 4.753976 3.635543 2.542190 6.738440 43 H 6.625756 5.158454 4.667489 5.278379 5.935444 44 H 11.123636 6.907343 4.773288 5.187206 7.119042 45 H 4.584176 6.831630 6.000047 7.059170 6.641350 46 H 4.599206 5.581949 4.261034 5.806773 3.945534 47 H 2.674587 8.949807 7.729649 9.069204 8.158113 48 H 2.675620 8.054464 6.493993 8.154204 6.175057 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131717 4.675437 2.403591 0.000000 40 H 4.990385 6.194771 6.024041 4.948080 0.000000 41 H 4.508933 6.276556 4.742865 2.495741 4.297129 42 H 6.247708 7.042045 4.524316 5.262456 4.303734 43 H 6.831702 5.626765 6.640890 8.315184 9.350479 44 H 7.181726 8.308123 3.714347 4.576889 6.810687 45 H 7.951040 6.659893 7.492059 9.290219 11.199483 46 H 5.617924 5.090110 4.205289 5.936283 9.431951 47 H 9.705103 8.495906 8.823635 10.718791 13.287635 48 H 7.919663 7.341681 6.292765 8.001157 11.855538 41 42 43 44 45 41 H 0.000000 42 H 6.050920 0.000000 43 H 10.459959 7.592927 0.000000 44 H 5.556103 4.165027 9.356950 0.000000 45 H 11.634947 9.349003 2.297729 10.327092 0.000000 46 H 8.420656 7.811953 4.764505 7.317486 4.293870 47 H 13.172280 11.218594 4.718779 11.484557 2.456185 48 H 10.454774 9.996466 6.316765 8.892915 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7636136377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7214695404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 -0.000003 0.000001 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1471 401. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 -0.000000264 -0.000002634 -0.000002327 2 9 -0.000000113 -0.000001841 -0.000000669 3 9 -0.000000226 0.000001304 0.000000125 4 8 0.000000489 0.000000318 0.000000230 5 7 0.000000751 -0.000001544 0.000002586 6 7 0.000000783 -0.000000198 -0.000001025 7 7 -0.000000169 0.000000691 0.000003053 8 7 0.000000404 -0.000000291 0.000004228 9 7 -0.000000320 0.000001558 0.000000113 10 6 0.000000144 -0.000000022 0.000000292 11 6 -0.000000392 0.000000559 -0.000001080 12 6 0.000000721 -0.000001107 0.000001080 13 6 -0.000000740 0.000000709 -0.000001094 14 6 0.000000067 0.000000136 -0.000003193 15 6 0.000000159 -0.000000537 -0.000000734 16 6 -0.000000126 -0.000000511 0.000000728 17 6 -0.000000101 0.000001831 0.000000803 18 6 -0.000001164 -0.000001366 -0.000002049 19 6 0.000000715 -0.000000187 0.000000194 20 6 -0.000000645 0.000002068 0.000000522 21 6 0.000000280 -0.000001615 0.000002400 22 6 0.000000806 -0.000002542 -0.000000809 23 6 0.000000037 0.000001505 -0.000000556 24 6 0.000000274 -0.000000424 -0.000000830 25 6 -0.000000940 0.000000537 0.000004963 26 6 0.000001044 -0.000001136 -0.000001301 27 6 -0.000000219 0.000001128 -0.000001555 28 6 -0.000000647 -0.000001299 -0.000000246 29 6 -0.000000297 0.000001129 0.000000379 30 6 0.000000339 0.000000979 -0.000000991 31 6 -0.000000472 0.000001020 -0.000000685 32 1 0.000000259 -0.000000949 -0.000001755 33 1 0.000000237 -0.000001190 0.000001557 34 1 0.000000149 -0.000002287 0.000000723 35 1 -0.000000112 0.000001812 -0.000002140 36 1 0.000000124 0.000001381 -0.000002240 37 1 -0.000000189 0.000000647 -0.000003410 38 1 -0.000000445 0.000001612 0.000001542 39 1 -0.000000287 0.000002460 0.000000682 40 1 0.000000024 -0.000001071 -0.000000318 41 1 -0.000000567 0.000003197 0.000000404 42 1 0.000000075 -0.000001832 0.000002576 43 1 0.000000479 -0.000003252 -0.000001755 44 1 -0.000000021 0.000001251 0.000004990 45 1 0.000000299 -0.000002390 -0.000001866 46 1 -0.000000091 0.000001307 -0.000000118 47 1 0.000000303 -0.000001392 -0.000001372 48 1 -0.000000413 0.000002480 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004990 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001115 RMS 0.000000297 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 45 46 47 48 49 50 52 54 55 56 57 59 62 65 68 71 74 76 77 79 81 82 86 89 90 91 94 95 96 98 99 101 102 104 106 108 109 113 115 116 117 119 120 124 126 132 135 137 139 142 143 144 DE= 3.00D-11 DEPred=-1.20D-10 R=-2.50D-01 Trust test=-2.50D-01 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00265 0.00282 0.00396 0.00412 0.00603 Eigenvalues --- 0.00714 0.00967 0.01149 0.01422 0.01583 Eigenvalues --- 0.01747 0.01881 0.01956 0.02049 0.02052 Eigenvalues --- 0.02103 0.02153 0.02183 0.02184 0.02207 Eigenvalues --- 0.02217 0.02220 0.02235 0.02258 0.02275 Eigenvalues --- 0.02279 0.02303 0.02325 0.02350 0.02469 Eigenvalues --- 0.02539 0.02656 0.02806 0.03916 0.04423 Eigenvalues --- 0.04955 0.05087 0.05554 0.05600 0.05679 Eigenvalues --- 0.05787 0.05952 0.06485 0.06721 0.07364 Eigenvalues --- 0.07910 0.08112 0.08533 0.09297 0.12380 Eigenvalues --- 0.13284 0.14651 0.15079 0.15459 0.15663 Eigenvalues --- 0.15924 0.15961 0.15991 0.16001 0.16006 Eigenvalues --- 0.16018 0.16067 0.16122 0.16372 0.16399 Eigenvalues --- 0.17555 0.19167 0.21284 0.21825 0.22131 Eigenvalues --- 0.22376 0.22740 0.23035 0.23306 0.23730 Eigenvalues --- 0.24210 0.24386 0.24827 0.24962 0.25132 Eigenvalues --- 0.25342 0.25535 0.25871 0.26549 0.27181 Eigenvalues --- 0.28179 0.29628 0.30804 0.31499 0.32292 Eigenvalues --- 0.32747 0.33425 0.34284 0.34438 0.34552 Eigenvalues --- 0.34632 0.34713 0.34802 0.35185 0.35351 Eigenvalues --- 0.35493 0.35523 0.35575 0.35596 0.35687 Eigenvalues --- 0.35716 0.35984 0.36049 0.36362 0.36704 Eigenvalues --- 0.37805 0.40126 0.42002 0.42217 0.42821 Eigenvalues --- 0.43223 0.43661 0.44935 0.45695 0.46366 Eigenvalues --- 0.46622 0.47046 0.47439 0.47861 0.48019 Eigenvalues --- 0.48418 0.48945 0.50558 0.51443 0.52483 Eigenvalues --- 0.53445 0.54685 0.55619 0.59193 0.63290 Eigenvalues --- 0.66798 0.69423 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.97417022D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47549 0.52451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.629199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710404 2.595240 2 9 0 -3.549827 -0.978226 1.772335 3 9 0 -6.993191 -0.951982 -1.392010 4 8 0 -0.814881 0.230079 -1.271359 5 7 0 -2.110077 2.017349 0.699219 6 7 0 1.553242 -1.056720 0.251091 7 7 0 -1.842794 2.724428 -0.423212 8 7 0 -3.649886 3.570807 0.627725 9 7 0 8.624516 1.004102 -1.666988 10 6 0 -1.512279 -0.225108 -0.138771 11 6 0 -0.879981 -1.585533 0.283927 12 6 0 -1.358409 0.815101 0.998543 13 6 0 -2.998292 -0.432521 -0.467524 14 6 0 -0.817019 -2.562812 -0.894339 15 6 0 0.486856 -1.414925 0.895933 16 6 0 -3.943197 -0.794306 0.490860 17 6 0 -3.470600 -0.256786 -1.768116 18 6 0 2.655280 -0.988017 1.077171 19 6 0 -5.286950 -0.974730 0.214122 20 6 0 -4.810342 -0.427860 -2.099000 21 6 0 -3.193745 2.528171 1.301874 22 6 0 2.412473 -1.306201 2.384741 23 6 0 -5.696821 -0.783848 -1.096125 24 6 0 3.949624 -0.574733 0.501324 25 6 0 -2.793017 3.643547 -0.419584 26 6 0 5.148109 -0.723153 1.210030 27 6 0 3.983967 -0.018723 -0.783120 28 6 0 6.352219 -0.316818 0.657988 29 6 0 5.183000 0.389080 -1.346124 30 6 0 6.372903 0.242808 -0.624778 31 6 0 7.618174 0.663667 -1.201698 32 1 0 -1.534010 -2.002962 1.054637 33 1 0 -0.303001 1.077054 1.095185 34 1 0 -1.721712 0.427242 1.949153 35 1 0 -0.154834 -2.176468 -1.669804 36 1 0 -1.811718 -2.712824 -1.320749 37 1 0 -0.436277 -3.529585 -0.556738 38 1 0 -1.005251 1.178542 -1.369909 39 1 0 -2.756057 0.014966 -2.535251 40 1 0 -5.984591 -1.252055 0.993872 41 1 0 -5.164908 -0.289048 -3.112958 42 1 0 -3.601812 2.117734 2.214116 43 1 0 3.096831 -1.312868 3.219997 44 1 0 -2.862536 4.390552 -1.196926 45 1 0 5.149726 -1.170985 2.197641 46 1 0 3.056676 0.090765 -1.332862 47 1 0 7.276199 -0.436352 1.212102 48 1 0 5.201960 0.821374 -2.340108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603215 4.266615 6.291529 0.000000 5 N 5.071105 3.492553 6.085637 2.958892 0.000000 6 N 2.560267 5.325566 8.703578 3.095434 4.803188 7 N 5.961728 4.630770 6.401652 2.828027 1.353237 8 N 7.154757 4.691892 5.976006 4.775378 2.188460 9 N 9.349832 12.805201 15.742130 9.479338 11.038889 10 C 3.851553 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116449 6.370361 2.391569 3.829668 12 C 3.661450 2.935487 6.370879 2.406269 1.449137 13 C 5.012205 2.370433 4.133248 2.419188 2.855184 14 C 3.922246 4.134042 6.402153 2.818225 5.018894 15 C 1.745966 4.153744 7.835822 3.016241 4.308510 16 C 5.231406 1.353050 3.587831 3.733783 3.362907 17 C 6.247541 3.614075 3.610181 2.745295 3.620836 18 C 2.535068 6.243933 9.959476 4.363642 5.646565 19 C 6.538402 2.333588 2.343382 4.863910 4.390943 20 C 7.394978 4.108410 2.353587 4.132986 4.593528 21 C 5.937467 3.555692 5.814144 4.190674 1.341070 22 C 1.716224 6.002635 10.141787 5.113026 5.860070 23 C 7.493172 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617088 11.111806 5.146905 6.593787 25 C 7.096668 5.170885 6.301267 4.036125 2.088695 26 C 4.708263 8.719825 12.419104 6.528644 7.775123 27 C 4.968184 8.013055 11.033573 4.830034 6.593958 28 C 6.082093 9.986478 13.516875 7.442365 8.778410 29 C 6.286814 9.373184 12.249906 6.000454 7.747493 30 C 6.761082 10.280935 13.441303 7.216818 8.767149 31 C 8.192486 11.673257 14.701651 8.444482 10.004239 32 H 2.777000 2.372486 6.073986 3.303616 4.076895 33 H 3.338490 3.901870 7.420362 2.565135 2.075203 34 H 3.336952 2.312706 6.391723 3.351554 2.059515 35 H 4.386437 4.980972 6.952674 2.527032 5.198398 36 H 4.789839 3.949307 5.472962 3.107539 5.152070 37 H 3.830189 4.650613 7.094706 3.845659 5.928533 38 H 5.213155 4.582599 6.355710 0.972386 2.491090 39 H 6.453408 4.491302 4.493918 2.326341 3.858578 40 H 6.945152 2.570810 2.607634 5.835572 5.078158 41 H 8.347634 5.191295 2.596875 4.752233 5.402236 42 H 5.814349 3.127754 5.824840 4.845489 2.128442 43 H 2.453391 6.810710 11.099973 6.152598 6.675069 44 H 8.044220 6.173545 6.755963 4.637668 3.129481 45 H 4.442693 8.712076 12.664280 7.040844 8.069416 46 H 4.894767 7.377728 10.103992 3.874551 5.876768 47 H 6.784173 10.854047 14.514227 8.489835 9.715239 48 H 7.107571 9.835879 12.359830 6.139563 8.008355 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973407 2.255306 0.000000 9 N 7.611106 10.680406 12.748122 0.000000 10 C 3.200154 2.981595 4.423331 10.324777 0.000000 11 C 2.490239 4.472451 5.863311 10.042297 1.558599 12 C 3.541202 2.429310 3.603095 10.334388 1.548933 13 C 4.649999 3.362062 4.201283 11.772521 1.536012 14 C 3.032896 5.406393 6.925540 10.122373 2.553259 15 C 1.296654 4.929670 6.483988 8.868019 2.546137 16 C 5.507920 4.198655 4.377097 12.877809 2.574836 17 C 5.473214 3.653238 4.519144 12.161081 2.547703 18 C 1.378992 6.022132 7.793587 6.865182 4.407845 19 C 6.840783 5.094327 4.849016 14.176856 3.864533 20 C 6.812752 4.642361 4.977049 13.517860 3.841982 21 C 6.040652 2.199887 1.322737 12.280400 3.533176 22 C 2.313651 6.499066 7.976498 7.768107 4.789629 23 C 7.379218 5.254934 5.111225 14.443800 4.328870 24 C 2.457148 6.729884 8.657600 5.389704 5.510385 25 C 6.436791 1.322013 1.355127 11.784853 4.084806 26 C 3.735492 7.964045 9.807237 4.831774 6.813815 27 C 2.838213 6.450237 8.552831 4.833434 5.537734 28 C 4.872700 8.807747 10.731107 3.509084 7.905287 29 C 4.220969 7.461059 9.593714 3.510732 6.830936 30 C 5.068042 8.584681 10.634878 2.595290 7.913990 31 C 6.469446 9.714047 11.779959 1.159790 9.234983 32 H 3.327489 4.962620 5.977130 10.938250 2.141368 33 H 2.951461 2.718517 4.199877 9.345345 2.163475 34 H 3.976290 3.304517 3.917401 10.975139 2.197465 35 H 2.803782 5.331227 7.108108 9.337720 2.827459 36 H 4.066486 5.510920 6.830771 11.083789 2.770463 37 H 3.275031 6.411614 7.883261 10.192396 3.500292 38 H 3.764296 1.996867 4.087489 9.635928 1.934687 39 H 5.242353 3.554707 4.842247 11.456427 2.710671 40 H 7.576860 5.913968 5.370746 15.019868 4.726423 41 H 7.552462 5.229934 5.584486 13.925203 4.710794 42 H 6.364370 3.227649 2.151830 12.875800 3.923154 43 H 3.355992 7.346606 8.722863 7.733451 5.805897 44 H 7.160211 2.101066 2.149709 11.985048 4.924145 45 H 4.091065 8.422496 10.118419 5.633873 7.122907 46 H 2.466970 5.636351 7.805931 5.652138 4.732967 47 H 5.836150 9.788811 11.652389 3.490275 8.894202 48 H 4.853318 7.544844 9.732553 3.492903 7.142970 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896299 3.869158 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849595 4.491616 17 C 3.561988 3.642073 1.394810 3.622531 4.909164 18 C 3.672102 4.400809 5.887065 4.292283 2.217468 19 C 4.449645 4.387738 2.448794 4.871445 5.830564 20 C 4.739862 4.801621 2.438290 4.685708 6.164756 21 C 4.828279 2.528849 3.454659 6.032436 5.409216 22 C 3.915570 4.543239 6.178601 4.770854 2.436467 23 C 5.074367 5.076031 2.792961 5.197875 6.527206 24 C 4.939034 5.509454 7.016582 5.349880 3.585025 25 C 5.612300 3.474088 4.081515 6.530609 6.170599 26 C 6.159483 6.689225 8.322409 6.587524 4.722763 27 C 5.220294 5.693028 7.001626 5.434540 4.122910 28 C 7.352161 7.800706 9.418716 7.671518 5.972013 29 C 6.581481 6.961967 8.269250 6.702089 5.507724 30 C 7.534779 7.920598 9.396812 7.722638 6.301284 31 C 8.915415 9.243541 10.698130 9.036433 7.718569 32 H 1.093615 2.824086 2.631992 2.150817 2.110657 33 H 2.842606 1.091717 3.462003 4.179838 2.621742 34 H 2.744586 1.089074 2.865166 4.224257 3.062781 35 H 2.166127 4.185470 3.545713 1.090457 2.752221 36 H 2.171153 4.246276 2.708456 1.092591 3.446979 37 H 2.164008 4.705903 4.020409 1.092515 2.726575 38 H 3.223504 2.422061 2.716989 3.776153 3.753198 39 H 3.745534 3.883470 2.129417 3.619033 4.932960 40 H 5.164521 5.067022 3.424223 5.655725 6.474237 41 H 5.619636 5.710782 3.422445 5.384832 7.020060 42 H 4.984795 2.864843 3.749564 6.270971 5.561878 43 H 4.950745 5.414081 7.177976 5.814494 3.496235 44 H 6.468156 4.457167 4.879804 7.254307 7.021542 45 H 6.339677 6.909283 8.604570 6.862912 4.847299 46 H 4.573975 5.045105 6.138833 4.715855 3.720027 47 H 8.288872 8.727440 10.410875 8.628969 6.866786 48 H 7.047607 7.361051 8.504290 7.054862 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793877 0.000000 19 C 1.383767 2.782776 7.988996 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154211 6.828262 4.223153 4.787217 22 C 6.651568 7.277227 1.367455 8.006408 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895881 7.766026 1.475713 9.249691 9.138941 25 C 4.674008 4.182135 7.305861 5.286753 4.844212 26 C 9.119984 9.130662 2.510378 10.485494 10.497981 27 C 8.066256 7.523128 2.483067 9.373279 8.901618 28 C 10.307837 10.118170 3.780685 11.666196 11.498525 29 C 9.384155 8.687923 3.762728 10.673060 10.054904 30 C 10.427951 9.922266 4.269927 11.753226 11.299915 31 C 11.775217 11.141318 5.705403 13.085531 12.508581 32 H 2.753702 3.842843 4.310542 3.980991 4.812559 33 H 4.137417 4.473399 3.607807 5.461304 5.725705 34 H 2.924687 4.164684 4.682027 4.205565 5.163175 35 H 4.574990 3.832643 4.105488 5.597497 4.991552 36 H 3.392026 2.997357 5.355283 4.177804 3.849478 37 H 4.569212 4.624475 4.322840 5.536294 5.579580 38 H 3.998264 2.880395 4.907308 5.047641 4.194140 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865138 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400902 4.638290 7.077396 4.050062 5.152044 43 H 7.568295 8.314308 2.211831 8.912767 9.570702 44 H 5.558705 4.721626 8.034104 6.054345 5.274919 45 H 9.259386 9.532733 2.740655 10.625304 10.872732 46 H 7.287491 6.550997 2.670796 8.552458 7.921231 47 H 11.248252 11.153817 4.655688 12.614220 12.531877 48 H 9.708692 8.758019 4.630040 10.943826 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877841 0.000000 23 C 4.794295 8.840245 0.000000 24 C 7.829215 2.538728 9.780055 0.000000 25 C 2.089991 7.711120 5.337753 8.006570 0.000000 26 C 8.953551 3.033743 11.087585 1.400235 9.207887 27 C 7.896418 3.763314 9.716021 1.400044 7.711802 28 C 9.981682 4.413860 12.185007 2.421472 10.024021 29 C 9.041983 4.946630 10.945719 2.421408 8.664115 30 C 10.022755 5.209763 12.122476 2.794416 9.778610 31 C 11.253526 6.621348 13.393862 4.229915 10.857453 32 H 4.831874 4.222485 4.841592 5.693525 5.970049 33 H 3.241121 3.836229 6.112127 4.600640 3.883503 34 H 2.645705 4.504004 5.151888 5.938368 4.135604 35 H 6.340306 4.877269 5.743006 4.911815 6.511193 36 H 6.021310 5.792497 4.343436 6.409714 6.494497 37 H 6.910461 4.659517 5.958468 5.393214 7.551613 38 H 3.708022 5.652626 5.092815 5.579093 3.189902 39 H 4.607743 7.257100 3.370057 7.384761 4.200478 40 H 4.708906 8.511647 2.161045 9.969453 6.012563 41 H 5.595797 9.416793 2.143682 9.809146 5.324043 42 H 1.080353 6.922721 4.875032 8.198001 3.149385 43 H 7.616043 1.079835 9.810050 2.943346 8.514864 44 H 3.134033 8.550266 5.900657 8.599048 1.080329 45 H 9.170587 2.746970 11.342238 2.161771 9.649702 46 H 7.207672 4.023317 8.800267 2.145806 6.904726 47 H 10.881920 5.078145 13.181348 3.404476 10.986223 48 H 9.309407 5.884897 11.086373 3.404585 8.693258 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805349 6.145130 8.074220 7.523546 8.389468 33 H 5.741823 4.806958 6.813661 6.043964 6.944201 34 H 7.004581 6.341843 8.210305 7.650840 8.495994 35 H 6.206994 4.750974 7.156721 5.931212 7.039625 36 H 7.668300 6.413828 8.735337 7.651701 8.729727 37 H 6.494836 5.649421 7.607963 6.896037 7.784632 38 H 6.938038 5.164307 7.776943 6.238451 7.474488 39 H 8.777687 6.964124 9.657513 8.036331 9.329508 40 H 11.147353 10.200537 12.376768 11.527532 12.552382 41 H 11.190845 9.444742 12.118788 10.519542 11.815033 42 H 9.254185 8.431602 10.364908 9.635168 10.538956 43 H 2.931804 4.299624 4.260700 5.300773 5.285364 44 H 9.803767 8.153990 10.512457 8.986918 10.140240 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257819 3.317156 0.000000 34 H 9.859880 2.596398 1.778836 0.000000 35 H 8.288857 3.058563 4.272297 4.725597 0.000000 36 H 10.016872 2.494691 4.740900 4.534355 1.776170 37 H 9.103489 2.476313 4.895684 4.856780 1.774556 38 H 8.640420 4.034845 2.565180 3.477635 3.474081 39 H 10.479688 4.295664 4.508390 4.620576 3.509665 40 H 13.911353 4.513892 6.141293 4.680250 6.475784 41 H 12.960238 5.787035 6.573648 6.163898 5.544898 42 H 11.818214 4.753981 3.635543 2.542193 6.738447 43 H 6.625755 5.158459 4.667484 5.278388 5.935426 44 H 11.123623 6.907354 4.773287 5.187207 7.119060 45 H 4.584178 6.831615 6.000110 7.059231 6.641271 46 H 4.599205 5.581957 4.260939 5.806706 3.945589 47 H 2.674588 8.949796 7.729705 9.069258 8.158041 48 H 2.675619 8.054468 6.493936 8.154161 6.175080 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131713 4.675440 2.403591 0.000000 40 H 4.990410 6.194782 6.024043 4.948079 0.000000 41 H 4.508946 6.276568 4.742867 2.495743 4.297129 42 H 6.247720 7.042049 4.524317 5.262454 4.303733 43 H 6.831698 5.626758 6.640892 8.315186 9.350484 44 H 7.181748 8.308137 3.714356 4.576921 6.810715 45 H 7.950977 6.659806 7.492092 9.290218 11.199493 46 H 5.617963 5.090188 4.205221 5.936274 9.431933 47 H 9.705045 8.495832 8.823666 10.718792 13.287647 48 H 7.919680 7.341728 6.292720 8.001151 11.855525 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459965 7.592933 0.000000 44 H 5.556146 4.165025 9.356936 0.000000 45 H 11.634946 9.349083 2.297765 10.327154 0.000000 46 H 8.420656 7.811857 4.764486 7.317357 4.293870 47 H 13.172282 11.218668 4.718797 11.484615 2.456188 48 H 10.454774 9.996395 6.316750 8.892806 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833298 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7633054208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7211613532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 0.000001 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2803 2461. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000248 -0.000002651 -0.000001864 2 9 0.000000190 -0.000001808 -0.000000430 3 9 -0.000000210 0.000001423 0.000000094 4 8 -0.000000045 0.000001119 0.000000415 5 7 0.000000261 -0.000000852 0.000002513 6 7 0.000000067 -0.000000323 -0.000001213 7 7 0.000000007 0.000000477 0.000003052 8 7 0.000000160 -0.000000619 0.000004276 9 7 -0.000000206 0.000001613 -0.000000059 10 6 -0.000000006 0.000000070 0.000000093 11 6 -0.000000015 -0.000000181 -0.000001365 12 6 0.000000251 -0.000001092 0.000001082 13 6 -0.000000161 0.000000515 -0.000000109 14 6 -0.000000112 0.000000783 -0.000002543 15 6 0.000000131 -0.000000843 -0.000001312 16 6 0.000000043 -0.000000508 -0.000000058 17 6 -0.000000210 0.000001822 0.000000403 18 6 -0.000000044 -0.000001158 -0.000001440 19 6 0.000000121 -0.000000204 -0.000000116 20 6 -0.000000367 0.000002141 0.000000337 21 6 0.000000113 -0.000001315 0.000002940 22 6 0.000000399 -0.000002498 -0.000001356 23 6 -0.000000107 0.000001194 0.000000004 24 6 0.000000131 -0.000000526 -0.000001000 25 6 -0.000000194 0.000000426 0.000004420 26 6 0.000000328 -0.000001296 -0.000001341 27 6 -0.000000151 0.000000835 -0.000000639 28 6 -0.000000025 -0.000000800 -0.000001039 29 6 -0.000000080 0.000001283 -0.000000100 30 6 0.000000028 0.000000654 -0.000000646 31 6 -0.000000353 0.000001081 -0.000000284 32 1 0.000000152 -0.000001066 -0.000001744 33 1 0.000000183 -0.000001151 0.000001288 34 1 0.000000249 -0.000002051 0.000000779 35 1 -0.000000224 0.000001701 -0.000002110 36 1 -0.000000131 0.000001343 -0.000002397 37 1 -0.000000111 0.000000562 -0.000003450 38 1 -0.000000231 0.000001427 0.000001466 39 1 -0.000000345 0.000002571 0.000000515 40 1 0.000000119 -0.000001013 -0.000000359 41 1 -0.000000448 0.000003203 0.000000499 42 1 0.000000295 -0.000002182 0.000002725 43 1 0.000000454 -0.000003326 -0.000001695 44 1 -0.000000106 0.000001216 0.000004997 45 1 0.000000288 -0.000002283 -0.000001807 46 1 -0.000000176 0.000001269 -0.000000243 47 1 0.000000176 -0.000001282 -0.000001338 48 1 -0.000000333 0.000002299 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004997 RMS 0.000001367 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 0.000000081 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 55 57 65 95 101 102 120 145 DE= -7.00D-11 DEPred=-9.63D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00265 0.00278 0.00405 0.00439 Eigenvalues --- 0.00589 0.00979 0.01112 0.01511 0.01694 Eigenvalues --- 0.01743 0.01850 0.01924 0.02035 0.02055 Eigenvalues --- 0.02102 0.02152 0.02168 0.02184 0.02198 Eigenvalues --- 0.02208 0.02217 0.02234 0.02240 0.02261 Eigenvalues --- 0.02276 0.02283 0.02320 0.02347 0.02465 Eigenvalues --- 0.02529 0.02767 0.02823 0.03916 0.04234 Eigenvalues --- 0.04975 0.05205 0.05562 0.05611 0.05655 Eigenvalues --- 0.05686 0.05880 0.06495 0.06764 0.07283 Eigenvalues --- 0.07821 0.08239 0.08396 0.09283 0.12243 Eigenvalues --- 0.13290 0.14531 0.14997 0.15388 0.15647 Eigenvalues --- 0.15915 0.15979 0.15992 0.16003 0.16006 Eigenvalues --- 0.16021 0.16057 0.16130 0.16379 0.16431 Eigenvalues --- 0.17689 0.19169 0.20431 0.21240 0.21823 Eigenvalues --- 0.22173 0.22683 0.22770 0.23160 0.23738 Eigenvalues --- 0.24172 0.24360 0.24412 0.24841 0.24970 Eigenvalues --- 0.25194 0.25498 0.25852 0.26244 0.27360 Eigenvalues --- 0.28110 0.29426 0.30104 0.31493 0.32322 Eigenvalues --- 0.32559 0.33507 0.33988 0.34462 0.34541 Eigenvalues --- 0.34631 0.34668 0.34825 0.35007 0.35220 Eigenvalues --- 0.35406 0.35502 0.35558 0.35600 0.35670 Eigenvalues --- 0.35708 0.35829 0.36015 0.36060 0.36385 Eigenvalues --- 0.37270 0.39175 0.41999 0.42064 0.42675 Eigenvalues --- 0.42898 0.43626 0.44590 0.45755 0.46267 Eigenvalues --- 0.46622 0.46857 0.47403 0.47710 0.47853 Eigenvalues --- 0.48130 0.49251 0.49451 0.50772 0.51465 Eigenvalues --- 0.52438 0.53710 0.55073 0.55728 0.61559 Eigenvalues --- 0.63576 0.67391 1.28200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.63311591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68867 0.31133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 0.00000 -0.00000 1.98572 A37 2.11388 0.00000 -0.00000 0.00000 0.00000 2.11388 A38 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 0.00000 -0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00000 0.00000 -2.83763 D6 -0.75214 -0.00000 0.00000 0.00000 0.00000 -0.75214 D7 1.36228 -0.00000 -0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 -0.00000 0.00001 0.00000 3.03667 D9 0.01063 0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00001 -0.00000 -1.03001 D11 1.05495 0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11939 -0.00000 0.00000 -0.00000 -0.00000 3.11938 D13 1.96928 -0.00000 -0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 0.00000 -0.00000 0.00000 -0.00000 -2.22895 D15 -0.16452 -0.00000 -0.00000 0.00000 -0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00001 -0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 -0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 -0.00000 -0.00000 -0.00001 -0.91328 D31 1.25626 -0.00000 -0.00000 -0.00001 -0.00001 1.25625 D32 -2.98095 -0.00000 -0.00000 -0.00001 -0.00001 -2.98096 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00001 -2.98383 D34 -0.81430 -0.00000 -0.00000 -0.00001 -0.00001 -0.81430 D35 1.23168 -0.00000 -0.00000 -0.00001 -0.00001 1.23167 D36 1.18260 0.00000 -0.00000 -0.00000 -0.00001 1.18260 D37 -2.93106 0.00000 -0.00000 -0.00000 -0.00001 -2.93106 D38 -0.88508 -0.00000 -0.00000 -0.00000 -0.00001 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 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-0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 -0.00000 0.00000 0.00000 3.13052 D88 0.00396 0.00000 -0.00000 0.00000 0.00000 0.00396 D89 -2.92869 -0.00000 -0.00003 0.00001 -0.00002 -2.92870 D90 0.21462 -0.00000 -0.00002 0.00001 -0.00002 0.21460 D91 0.22800 -0.00000 -0.00003 0.00001 -0.00002 0.22798 D92 -2.91187 -0.00000 -0.00002 0.00000 -0.00002 -2.91189 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00532 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.594576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710347 2.595249 2 9 0 -3.549836 -0.978257 1.772321 3 9 0 -6.993182 -0.951998 -1.392043 4 8 0 -0.814880 0.230106 -1.271341 5 7 0 -2.110103 2.017346 0.699246 6 7 0 1.553249 -1.056716 0.251088 7 7 0 -1.842815 2.724442 -0.423173 8 7 0 -3.649922 3.570796 0.627758 9 7 0 8.624538 1.004024 -1.667019 10 6 0 -1.512282 -0.225098 -0.138763 11 6 0 -0.879975 -1.585521 0.283927 12 6 0 -1.358429 0.815101 0.998563 13 6 0 -2.998291 -0.432519 -0.467528 14 6 0 -0.817004 -2.562792 -0.894347 15 6 0 0.486860 -1.414905 0.895934 16 6 0 -3.943199 -0.794323 0.490847 17 6 0 -3.470594 -0.256770 -1.768119 18 6 0 2.655284 -0.987995 1.077172 19 6 0 -5.286950 -0.974754 0.214099 20 6 0 -4.810332 -0.427850 -2.099014 21 6 0 -3.193781 2.528154 1.301897 22 6 0 2.412471 -1.306150 2.384747 23 6 0 -5.696815 -0.783858 -1.096149 24 6 0 3.949631 -0.574729 0.501319 25 6 0 -2.793045 3.643554 -0.419541 26 6 0 5.148111 -0.723118 1.210041 27 6 0 3.983984 -0.018769 -0.783146 28 6 0 6.352225 -0.316804 0.657992 29 6 0 5.183021 0.389012 -1.346157 30 6 0 6.372918 0.242771 -0.624795 31 6 0 7.618193 0.663608 -1.201723 32 1 0 -1.534001 -2.002960 1.054633 33 1 0 -0.303024 1.077061 1.095216 34 1 0 -1.721736 0.427230 1.949166 35 1 0 -0.154821 -2.176437 -1.669808 36 1 0 -1.811701 -2.712808 -1.320759 37 1 0 -0.436254 -3.529563 -0.556751 38 1 0 -1.005256 1.178569 -1.369883 39 1 0 -2.756049 0.014997 -2.535248 40 1 0 -5.984593 -1.252095 0.993841 41 1 0 -5.164894 -0.289027 -3.112972 42 1 0 -3.601853 2.117703 2.214131 43 1 0 3.096826 -1.312800 3.220007 44 1 0 -2.862561 4.390570 -1.196874 45 1 0 5.149721 -1.170910 2.197670 46 1 0 3.056697 0.090694 -1.332900 47 1 0 7.276201 -0.436314 1.212119 48 1 0 5.201988 0.821266 -2.340158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603194 4.266615 6.291530 0.000000 5 N 5.071069 3.492558 6.085635 2.958893 0.000000 6 N 2.560267 5.325578 8.703581 3.095438 4.803212 7 N 5.961689 4.630776 6.401656 2.828030 1.353237 8 N 7.154721 4.691900 5.976006 4.775380 2.188460 9 N 9.349833 12.805229 15.742135 9.479353 11.038957 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661417 2.935489 6.370877 2.406269 1.449137 13 C 5.012197 2.370433 4.133248 2.419189 2.855184 14 C 3.922261 4.134034 6.402151 2.818228 5.018895 15 C 1.745966 4.153749 7.835825 3.016235 4.308509 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247534 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243944 9.959479 4.363637 5.646576 19 C 6.538401 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132987 4.593525 21 C 5.937433 3.555698 5.814140 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113009 5.860053 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617105 11.111810 5.146907 6.593816 25 C 7.096629 5.170893 6.301271 4.036128 2.088695 26 C 4.708262 8.719836 12.419108 6.528642 7.775136 27 C 4.968186 8.013081 11.033578 4.830049 6.594024 28 C 6.082093 9.986494 13.516879 7.442368 8.778437 29 C 6.286815 9.373213 12.249911 6.000472 7.747567 30 C 6.761083 10.280959 13.441308 7.216829 8.767203 31 C 8.192487 11.673283 14.701656 8.444495 10.004301 32 H 2.777003 2.372484 6.073994 3.303616 4.076893 33 H 3.338446 3.901870 7.420361 2.565136 2.075202 34 H 3.336923 2.312707 6.391720 3.351554 2.059515 35 H 4.386449 4.980965 6.952668 2.527034 5.198400 36 H 4.789852 3.949294 5.472959 3.107545 5.152070 37 H 3.830217 4.650606 7.094706 3.845661 5.928533 38 H 5.213126 4.582601 6.355711 0.972386 2.491090 39 H 6.453399 4.491303 4.493917 2.326342 3.858574 40 H 6.945154 2.570809 2.607634 5.835572 5.078159 41 H 8.347632 5.191295 2.596875 4.752234 5.402232 42 H 5.814320 3.127757 5.824832 4.845488 2.128442 43 H 2.453391 6.810714 11.099975 6.152578 6.675045 44 H 8.044180 6.173554 6.755972 4.637672 3.129481 45 H 4.442692 8.712080 12.664283 7.040835 8.069406 46 H 4.894769 7.377759 10.103998 3.874576 5.876856 47 H 6.784172 10.854059 14.514230 8.489834 9.715256 48 H 7.107573 9.835914 12.359837 6.139588 8.008450 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973431 2.255307 0.000000 9 N 7.611105 10.680472 12.748204 0.000000 10 C 3.200165 2.981598 4.423332 10.324797 0.000000 11 C 2.490239 4.472452 5.863313 10.042295 1.558599 12 C 3.541226 2.429310 3.603095 10.334440 1.548933 13 C 4.650005 3.362067 4.201286 11.772536 1.536012 14 C 3.032884 5.406397 6.925542 10.122347 2.553259 15 C 1.296654 4.929667 6.483988 8.868019 2.546136 16 C 5.507928 4.198661 4.377102 12.877828 2.574836 17 C 5.473217 3.653241 4.519143 12.161087 2.547703 18 C 1.378992 6.022136 7.793599 6.865182 4.407848 19 C 6.840790 5.094333 4.849020 14.176871 3.864532 20 C 6.812754 4.642364 4.977047 13.517863 3.841982 21 C 6.040677 2.199888 1.322737 12.280477 3.533176 22 C 2.313651 6.499042 7.976480 7.768108 4.789621 23 C 7.379222 5.254938 5.111226 14.443807 4.328870 24 C 2.457148 6.729907 8.657632 5.389704 5.510395 25 C 6.436812 1.322013 1.355127 11.784928 4.084808 26 C 3.735494 7.964051 9.807250 4.831774 6.813820 27 C 2.838212 6.450301 8.552903 4.833434 5.537756 28 C 4.872701 8.807768 10.731137 3.509084 7.905296 29 C 4.220967 7.461132 9.593799 3.510732 6.830960 30 C 5.068042 8.584731 10.634941 2.595290 7.914007 31 C 6.469445 9.714106 11.780033 1.159790 9.235002 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951492 2.718515 4.199876 9.345407 2.163476 34 H 3.976316 3.304517 3.917401 10.975194 2.197464 35 H 2.803769 5.331232 7.108110 9.337692 2.827459 36 H 4.066477 5.510927 6.830773 11.083764 2.770463 37 H 3.275012 6.411617 7.883263 10.192354 3.500292 38 H 3.764305 1.996870 4.087491 9.635959 1.934687 39 H 5.242355 3.554708 4.842244 11.456429 2.710672 40 H 7.576867 5.913975 5.370752 15.019886 4.726423 41 H 7.552463 5.229936 5.584482 13.925201 4.710794 42 H 6.364397 3.227649 2.151829 12.875879 3.923153 43 H 3.355993 7.346573 8.722836 7.733453 5.805885 44 H 7.160229 2.101066 2.149709 11.985123 4.924149 45 H 4.091068 8.422479 10.118406 5.633872 7.122905 46 H 2.466967 5.636439 7.806025 5.652138 4.732997 47 H 5.836151 9.788820 11.652406 3.490275 8.894208 48 H 4.853316 7.544943 9.732665 3.492902 7.143000 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078677 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849589 4.491619 17 C 3.561991 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400821 5.887068 4.292278 2.217468 19 C 4.449645 4.387738 2.448794 4.871441 5.830567 20 C 4.739865 4.801619 2.438290 4.685709 6.164757 21 C 4.828280 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543226 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197873 6.527208 24 C 4.939034 5.509481 7.016589 5.349868 3.585025 25 C 5.612302 3.474088 4.081520 6.530613 6.170596 26 C 6.159484 6.689238 8.322413 6.587522 4.722764 27 C 5.220292 5.693084 7.001641 5.434510 4.122909 28 C 7.352162 7.800730 9.418723 7.671510 5.972014 29 C 6.581479 6.962028 8.269267 6.702057 5.507723 30 C 7.534778 7.920643 9.396825 7.722617 6.301284 31 C 8.915413 9.243590 10.698144 9.036409 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062785 35 H 2.166128 4.185472 3.545709 1.090457 2.752221 36 H 2.171153 4.246275 2.708453 1.092591 3.446979 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619039 4.932959 40 H 5.164521 5.067022 3.424223 5.655719 6.474241 41 H 5.619640 5.710779 3.422446 5.384836 7.020061 42 H 4.984795 2.864844 3.749561 6.270968 5.561882 43 H 4.950746 5.414062 7.177970 5.814503 3.496235 44 H 6.468159 4.457166 4.879811 7.254313 7.021538 45 H 6.339680 6.909278 8.604569 6.862923 4.847301 46 H 4.573971 5.045179 6.138852 4.715811 3.720026 47 H 8.288873 8.727455 10.410880 8.628967 6.866787 48 H 7.047604 7.361126 8.504311 7.054820 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782776 7.989002 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154206 6.828277 4.223153 4.787211 22 C 6.651569 7.277221 1.367455 8.006411 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249700 9.138942 25 C 4.674015 4.182137 7.305867 5.286760 4.844214 26 C 9.119991 9.130662 2.510379 10.485501 10.497982 27 C 8.066274 7.523134 2.483068 9.373293 8.901621 28 C 10.307848 10.118171 3.780685 11.666205 11.498526 29 C 9.384176 8.687930 3.762728 10.673076 10.054907 30 C 10.427967 9.922270 4.269927 11.753239 11.299917 31 C 11.775234 11.141324 5.705403 13.085545 12.508583 32 H 2.753705 3.842850 4.310542 3.980996 4.812567 33 H 4.137417 4.473399 3.607821 5.461303 5.725704 34 H 2.924686 4.164681 4.682045 4.205564 5.163172 35 H 4.574984 3.832641 4.105482 5.597490 4.991549 36 H 3.392018 2.997362 5.355278 4.177796 3.849481 37 H 4.569208 4.624479 4.322833 5.536290 5.579584 38 H 3.998265 2.880396 4.907304 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865744 2.146274 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638283 7.077415 4.050057 5.152036 43 H 7.568295 8.314301 2.211832 8.912769 9.570698 44 H 5.558713 4.721631 8.034106 6.054354 5.274925 45 H 9.259388 9.532731 2.740655 10.625307 10.872732 46 H 7.287514 6.551005 2.670796 8.552475 7.921235 47 H 11.248259 11.153818 4.655688 12.614227 12.531878 48 H 9.708716 8.758029 4.630041 10.943845 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829249 2.538728 9.780059 0.000000 25 C 2.089990 7.711096 5.337758 8.006596 0.000000 26 C 8.953567 3.033742 11.087589 1.400236 9.207895 27 C 7.896489 3.763316 9.716028 1.400044 7.711870 28 C 9.981715 4.413859 12.185012 2.421472 10.024045 29 C 9.042064 4.946632 10.945728 2.421408 8.664195 30 C 10.022816 5.209764 12.122483 2.794416 9.778667 31 C 11.253596 6.621349 13.393869 4.229915 10.857521 32 H 4.831873 4.222486 4.841600 5.693525 5.970051 33 H 3.241121 3.836209 6.112126 4.600674 3.883501 34 H 2.645705 4.503999 5.151886 5.938400 4.135604 35 H 6.340306 4.877274 5.743001 4.911801 6.511197 36 H 6.021308 5.792503 4.343433 6.409703 6.494503 37 H 6.910460 4.659530 5.958468 5.393195 7.551616 38 H 3.708022 5.652604 5.092816 5.579101 3.189905 39 H 4.607738 7.257091 3.370056 7.384759 4.200478 40 H 4.708908 8.511652 2.161045 9.969464 6.012571 41 H 5.595790 9.416790 2.143682 9.809144 5.324043 42 H 1.080353 6.922714 4.875025 8.198039 3.149385 43 H 7.616023 1.079835 9.810051 2.943346 8.514830 44 H 3.134032 8.550239 5.900665 8.599071 1.080329 45 H 9.170579 2.746967 11.342240 2.161771 9.649684 46 H 7.207763 4.023320 8.800276 2.145806 6.904818 47 H 10.881941 5.078144 13.181351 3.404476 10.986234 48 H 9.309510 5.884899 11.086383 3.404585 8.693367 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145129 8.074219 7.523544 8.389467 33 H 5.741838 4.807029 6.813689 6.044038 6.944255 34 H 7.004599 6.341900 8.210333 7.650901 8.496042 35 H 6.206992 4.750937 7.156713 5.931175 7.039602 36 H 7.668298 6.413800 8.735329 7.651671 8.729707 37 H 6.494831 5.649375 7.607948 6.895988 7.784598 38 H 6.938037 5.164339 7.776950 6.238488 7.474512 39 H 8.777685 6.964126 9.657511 8.036333 9.329509 40 H 11.147361 10.200554 12.376778 11.527550 12.552397 41 H 11.190843 9.444740 12.118787 10.519540 11.815030 42 H 9.254207 8.431673 10.364944 9.635249 10.539020 43 H 2.931802 4.299628 4.260699 5.300776 5.285365 44 H 9.803770 8.154055 10.512477 8.986998 10.140295 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257878 3.317150 0.000000 34 H 9.859932 2.596393 1.778836 0.000000 35 H 8.288830 3.058563 4.272303 4.725598 0.000000 36 H 10.016848 2.494692 4.740902 4.534351 1.776170 37 H 9.103449 2.476313 4.895685 4.856779 1.774556 38 H 8.640448 4.034845 2.565180 3.477634 3.474084 39 H 10.479689 4.295671 4.508390 4.620574 3.509666 40 H 13.911370 4.513896 6.141293 4.680248 6.475776 41 H 12.960236 5.787044 6.573647 6.163895 5.544896 42 H 11.818286 4.753978 3.635544 2.542193 6.738446 43 H 6.625757 5.158461 4.667457 5.278379 5.935433 44 H 11.123690 6.907357 4.773284 5.187206 7.119066 45 H 4.584178 6.831617 6.000101 7.059231 6.641283 46 H 4.599205 5.581954 4.261032 5.806776 3.945534 47 H 2.674588 8.949796 7.729723 9.069279 8.158040 48 H 2.675619 8.054466 6.494027 8.154234 6.175030 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811596 0.000000 39 H 3.131724 4.675447 2.403591 0.000000 40 H 4.990399 6.194777 6.024044 4.948079 0.000000 41 H 4.508952 6.276574 4.742867 2.495743 4.297129 42 H 6.247713 7.042047 4.524317 5.262447 4.303730 43 H 6.831706 5.626775 6.640865 8.315175 9.350490 44 H 7.181757 8.308142 3.714359 4.576923 6.810726 45 H 7.950987 6.659820 7.492078 9.290215 11.199498 46 H 5.617924 5.090126 4.205271 5.936277 9.431953 47 H 9.705043 8.495826 8.823668 10.718790 13.287656 48 H 7.919640 7.341664 6.292772 8.001155 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459960 7.592920 0.000000 44 H 5.556150 4.165025 9.356899 0.000000 45 H 11.634945 9.349081 2.297757 10.327132 0.000000 46 H 8.420654 7.811945 4.764491 7.317448 4.293871 47 H 13.172280 11.218694 4.718794 11.484622 2.456188 48 H 10.454772 9.996496 6.316754 8.892917 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625968153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204527598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000332 -0.000002665 -0.000001836 2 9 0.000000205 -0.000001819 -0.000000461 3 9 -0.000000197 0.000001438 0.000000098 4 8 -0.000000120 0.000001259 0.000000458 5 7 0.000000225 -0.000000786 0.000002501 6 7 0.000000120 -0.000000215 -0.000001176 7 7 -0.000000204 0.000000416 0.000003118 8 7 0.000000163 -0.000000634 0.000004164 9 7 -0.000000238 0.000001621 -0.000000074 10 6 -0.000000041 0.000000060 0.000000094 11 6 -0.000000004 -0.000000197 -0.000001402 12 6 0.000000167 -0.000001002 0.000001111 13 6 -0.000000100 0.000000534 -0.000000031 14 6 -0.000000103 0.000000861 -0.000002442 15 6 0.000000076 -0.000001007 -0.000001333 16 6 0.000000034 -0.000000499 -0.000000041 17 6 -0.000000203 0.000001804 0.000000374 18 6 0.000000084 -0.000001151 -0.000001316 19 6 0.000000085 -0.000000200 -0.000000150 20 6 -0.000000349 0.000002138 0.000000348 21 6 0.000000224 -0.000001461 0.000003138 22 6 0.000000373 -0.000002521 -0.000001552 23 6 -0.000000124 0.000001156 0.000000020 24 6 0.000000051 -0.000000569 -0.000001072 25 6 -0.000000016 0.000000560 0.000004191 26 6 0.000000198 -0.000001277 -0.000001378 27 6 -0.000000109 0.000000738 -0.000000485 28 6 0.000000040 -0.000000795 -0.000001063 29 6 -0.000000195 0.000001307 -0.000000173 30 6 -0.000000061 0.000000607 -0.000000582 31 6 -0.000000116 0.000001143 -0.000000314 32 1 0.000000144 -0.000001106 -0.000001742 33 1 0.000000174 -0.000001147 0.000001258 34 1 0.000000271 -0.000002038 0.000000773 35 1 -0.000000233 0.000001699 -0.000002112 36 1 -0.000000183 0.000001337 -0.000002420 37 1 -0.000000095 0.000000554 -0.000003450 38 1 -0.000000195 0.000001390 0.000001440 39 1 -0.000000353 0.000002570 0.000000496 40 1 0.000000120 -0.000000997 -0.000000365 41 1 -0.000000430 0.000003192 0.000000520 42 1 0.000000310 -0.000002247 0.000002780 43 1 0.000000422 -0.000003334 -0.000001679 44 1 -0.000000130 0.000001232 0.000004965 45 1 0.000000307 -0.000002313 -0.000001811 46 1 -0.000000186 0.000001330 -0.000000224 47 1 0.000000179 -0.000001324 -0.000001370 48 1 -0.000000319 0.000002359 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000033 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 57 95 101 102 120 146 DE= -3.91D-11 DEPred=-2.59D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00277 0.00304 0.00401 0.00448 Eigenvalues --- 0.00593 0.00983 0.01119 0.01512 0.01699 Eigenvalues --- 0.01737 0.01852 0.01926 0.02038 0.02060 Eigenvalues --- 0.02102 0.02152 0.02168 0.02185 0.02198 Eigenvalues --- 0.02210 0.02218 0.02234 0.02239 0.02261 Eigenvalues --- 0.02277 0.02284 0.02325 0.02358 0.02469 Eigenvalues --- 0.02528 0.02762 0.02824 0.03924 0.04219 Eigenvalues --- 0.04970 0.05199 0.05560 0.05610 0.05649 Eigenvalues --- 0.05685 0.05924 0.06497 0.06811 0.07262 Eigenvalues --- 0.07816 0.08232 0.08465 0.09280 0.12256 Eigenvalues --- 0.13293 0.14576 0.14997 0.15391 0.15652 Eigenvalues --- 0.15913 0.15984 0.15993 0.16004 0.16006 Eigenvalues --- 0.16023 0.16056 0.16132 0.16381 0.16471 Eigenvalues --- 0.17705 0.19273 0.20386 0.21287 0.21830 Eigenvalues --- 0.22187 0.22691 0.22783 0.23187 0.23744 Eigenvalues --- 0.24193 0.24357 0.24416 0.24841 0.24969 Eigenvalues --- 0.25188 0.25507 0.25852 0.26228 0.27364 Eigenvalues --- 0.28113 0.29532 0.30099 0.31526 0.32369 Eigenvalues --- 0.32579 0.33516 0.34013 0.34440 0.34542 Eigenvalues --- 0.34637 0.34670 0.34773 0.35037 0.35215 Eigenvalues --- 0.35420 0.35502 0.35559 0.35605 0.35669 Eigenvalues --- 0.35708 0.35832 0.36016 0.36078 0.36378 Eigenvalues --- 0.37245 0.39088 0.42028 0.42051 0.42748 Eigenvalues --- 0.42869 0.43630 0.44544 0.45766 0.46252 Eigenvalues --- 0.46626 0.46877 0.47427 0.47722 0.47849 Eigenvalues --- 0.48157 0.49265 0.49480 0.50791 0.51451 Eigenvalues --- 0.52394 0.53712 0.55097 0.55785 0.61609 Eigenvalues --- 0.63555 0.67131 1.28196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.86078609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12455736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -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 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.044569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710367 2.595248 2 9 0 -3.549833 -0.978240 1.772328 3 9 0 -6.993186 -0.951997 -1.392030 4 8 0 -0.814881 0.230094 -1.271349 5 7 0 -2.110094 2.017348 0.699232 6 7 0 1.553246 -1.056713 0.251093 7 7 0 -1.842807 2.724436 -0.423192 8 7 0 -3.649909 3.570802 0.627739 9 7 0 8.624529 1.004047 -1.667011 10 6 0 -1.512281 -0.225102 -0.138766 11 6 0 -0.879976 -1.585524 0.283929 12 6 0 -1.358422 0.815102 0.998554 13 6 0 -2.998292 -0.432521 -0.467526 14 6 0 -0.817005 -2.562799 -0.894341 15 6 0 0.486858 -1.414909 0.895937 16 6 0 -3.943199 -0.794315 0.490853 17 6 0 -3.470596 -0.256781 -1.768118 18 6 0 2.655282 -0.988000 1.077175 19 6 0 -5.286950 -0.974744 0.214109 20 6 0 -4.810336 -0.427860 -2.099009 21 6 0 -3.193768 2.528162 1.301883 22 6 0 2.412472 -1.306168 2.384748 23 6 0 -5.696817 -0.783858 -1.096139 24 6 0 3.949628 -0.574728 0.501323 25 6 0 -2.793034 3.643552 -0.419563 26 6 0 5.148113 -0.723147 1.210030 27 6 0 3.983974 -0.018731 -0.783126 28 6 0 6.352225 -0.316827 0.657983 29 6 0 5.183009 0.389058 -1.346135 30 6 0 6.372911 0.242784 -0.624789 31 6 0 7.618185 0.663627 -1.201716 32 1 0 -1.534005 -2.002960 1.054636 33 1 0 -0.303016 1.077060 1.095203 34 1 0 -1.721729 0.427237 1.949159 35 1 0 -0.154820 -2.176449 -1.669802 36 1 0 -1.811702 -2.712815 -1.320754 37 1 0 -0.436258 -3.529571 -0.556741 38 1 0 -1.005255 1.178556 -1.369896 39 1 0 -2.756052 0.014977 -2.535250 40 1 0 -5.984593 -1.252077 0.993854 41 1 0 -5.164900 -0.289045 -3.112968 42 1 0 -3.601840 2.117718 2.214120 43 1 0 3.096828 -1.312825 3.220006 44 1 0 -2.862550 4.390563 -1.196900 45 1 0 5.149727 -1.170970 2.197646 46 1 0 3.056683 0.090756 -1.332869 47 1 0 7.276205 -0.436362 1.212097 48 1 0 5.201971 0.821341 -2.340124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603203 4.266616 6.291530 0.000000 5 N 5.071085 3.492554 6.085636 2.958892 0.000000 6 N 2.560267 5.325573 8.703580 3.095436 4.803200 7 N 5.961706 4.630773 6.401656 2.828029 1.353237 8 N 7.154737 4.691895 5.976008 4.775380 2.188461 9 N 9.349833 12.805218 15.742132 9.479346 11.038932 10 C 3.851544 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661432 2.935488 6.370878 2.406269 1.449137 13 C 5.012201 2.370434 4.133248 2.419189 2.855184 14 C 3.922254 4.134041 6.402154 2.818225 5.018895 15 C 1.745966 4.153748 7.835824 3.016237 4.308508 16 C 5.231404 1.353049 3.587831 3.733784 3.362907 17 C 6.247538 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243941 9.959478 4.363639 5.646572 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394977 4.108410 2.353587 4.132988 4.593528 21 C 5.937448 3.555694 5.814142 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113018 5.860062 23 C 7.493172 3.588235 1.340296 4.989199 4.892310 24 C 3.982659 7.617099 11.111808 5.146907 6.593804 25 C 7.096646 5.170889 6.301273 4.036128 2.088695 26 C 4.708263 8.719835 12.419107 6.528645 7.775139 27 C 4.968184 8.013068 11.033575 4.830039 6.593987 28 C 6.082094 9.986491 13.516878 7.442368 8.778435 29 C 6.286814 9.373199 12.249908 6.000462 7.747529 30 C 6.761082 10.280950 13.441306 7.216824 8.767182 31 C 8.192487 11.673273 14.701653 8.444489 10.004278 32 H 2.777002 2.372488 6.073990 3.303615 4.076894 33 H 3.338464 3.901869 7.420362 2.565137 2.075203 34 H 3.336937 2.312704 6.391720 3.351554 2.059515 35 H 4.386442 4.980972 6.952675 2.527032 5.198399 36 H 4.789847 3.949305 5.472964 3.107541 5.152070 37 H 3.830203 4.650613 7.094708 3.845660 5.928533 38 H 5.213140 4.582600 6.355711 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326342 3.858578 40 H 6.945155 2.570810 2.607633 5.835572 5.078158 41 H 8.347633 5.191295 2.596876 4.752234 5.402236 42 H 5.814334 3.127753 5.824834 4.845489 2.128442 43 H 2.453392 6.810714 11.099975 6.152587 6.675057 44 H 8.044197 6.173550 6.755973 4.637672 3.129481 45 H 4.442694 8.712083 12.664283 7.040842 8.069425 46 H 4.894766 7.377741 10.103994 3.874558 5.876799 47 H 6.784173 10.854059 14.514230 8.489837 9.715263 48 H 7.107571 9.835895 12.359833 6.139573 8.008396 6 7 8 9 10 6 N 0.000000 7 N 5.126883 0.000000 8 N 6.973419 2.255306 0.000000 9 N 7.611104 10.680447 12.748174 0.000000 10 C 3.200160 2.981597 4.423332 10.324789 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541215 2.429310 3.603095 10.334421 1.548933 13 C 4.650002 3.362066 4.201286 11.772530 1.536012 14 C 3.032887 5.406396 6.925542 10.122351 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507925 4.198659 4.377100 12.877821 2.574837 17 C 5.473216 3.653243 4.519146 12.161084 2.547703 18 C 1.378992 6.022134 7.793594 6.865181 4.407847 19 C 6.840787 5.094331 4.849019 14.176865 3.864533 20 C 6.812753 4.642365 4.977051 13.517861 3.841982 21 C 6.040665 2.199887 1.322737 12.280448 3.533176 22 C 2.313651 6.499054 7.976489 7.768108 4.789626 23 C 7.379221 5.254938 5.111228 14.443804 4.328870 24 C 2.457147 6.729898 8.657619 5.389704 5.510391 25 C 6.436802 1.322013 1.355127 11.784899 4.084808 26 C 3.735491 7.964058 9.807255 4.831774 6.813820 27 C 2.838213 6.450264 8.552862 4.833434 5.537744 28 C 4.872699 8.807768 10.731135 3.509084 7.905295 29 C 4.220968 7.461093 9.593754 3.510731 6.830947 30 C 5.068041 8.584711 10.634916 2.595290 7.914000 31 C 6.469444 9.714083 11.780005 1.159791 9.234994 32 H 3.327488 4.962621 5.977132 10.938247 2.141368 33 H 2.951477 2.718516 4.199877 9.345385 2.163476 34 H 3.976304 3.304518 3.917401 10.975174 2.197464 35 H 2.803771 5.331230 7.108110 9.337694 2.827459 36 H 4.066479 5.510925 6.830774 11.083766 2.770463 37 H 3.275019 6.411616 7.883263 10.192363 3.500292 38 H 3.764300 1.996869 4.087490 9.635947 1.934687 39 H 5.242353 3.554711 4.842248 11.456427 2.710671 40 H 7.576864 5.913972 5.370750 15.019878 4.726424 41 H 7.552463 5.229938 5.584487 13.925201 4.710794 42 H 6.364385 3.227649 2.151829 12.875851 3.923153 43 H 3.355992 7.346589 8.722850 7.733453 5.805892 44 H 7.160220 2.101066 2.149709 11.985094 4.924148 45 H 4.091064 8.422501 10.118429 5.633872 7.122910 46 H 2.466971 5.636381 7.805964 5.652138 4.732978 47 H 5.836148 9.788831 11.652416 3.490275 8.894209 48 H 4.853317 7.544886 9.732601 3.492902 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849595 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400816 5.887067 4.292278 2.217467 19 C 4.449646 4.387737 2.448794 4.871446 5.830566 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409216 22 C 3.915571 4.543233 6.178600 4.770856 2.436467 23 C 5.074369 5.076030 2.792961 5.197877 6.527207 24 C 4.939033 5.509470 7.016586 5.349869 3.585024 25 C 5.612302 3.474089 4.081520 6.530613 6.170597 26 C 6.159482 6.689240 8.322414 6.587513 4.722762 27 C 5.220293 5.693053 7.001633 5.434524 4.122910 28 C 7.352159 7.800727 9.418722 7.671503 5.972013 29 C 6.581479 6.961997 8.269258 6.702070 5.507723 30 C 7.534777 7.920625 9.396819 7.722620 6.301284 31 C 8.915412 9.243571 10.698138 9.036412 7.718567 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865164 4.224256 3.062782 35 H 2.166127 4.185470 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776153 3.753194 39 H 3.745535 3.883470 2.129417 3.619035 4.932959 40 H 5.164522 5.067022 3.424223 5.655726 6.474240 41 H 5.619638 5.710781 3.422446 5.384835 7.020061 42 H 4.984795 2.864844 3.749562 6.270971 5.561880 43 H 4.950746 5.414072 7.177975 5.814497 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021539 45 H 6.339676 6.909292 8.604572 6.862905 4.847298 46 H 4.573974 5.045133 6.138840 4.715838 3.720028 47 H 8.288870 8.727460 10.410881 8.628955 6.866785 48 H 7.047605 7.361085 8.504299 7.054841 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793877 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154209 6.828271 4.223152 4.787214 22 C 6.651570 7.277225 1.367455 8.006411 8.546605 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766027 1.475713 9.249696 9.138942 25 C 4.674013 4.182140 7.305864 5.286759 4.844217 26 C 9.119990 9.130663 2.510379 10.485500 10.497982 27 C 8.066264 7.523130 2.483067 9.373285 8.901619 28 C 10.307845 10.118171 3.780685 11.666203 11.498526 29 C 9.384165 8.687926 3.762728 10.673067 10.054905 30 C 10.427960 9.922268 4.269927 11.753234 11.299916 31 C 11.775227 11.141321 5.705402 13.085539 12.508581 32 H 2.753705 3.842846 4.310542 3.980994 4.812563 33 H 4.137416 4.473400 3.607815 5.461303 5.725706 34 H 2.924684 4.164681 4.682038 4.205562 5.163172 35 H 4.574990 3.832644 4.105480 5.597498 4.991554 36 H 3.392027 2.997360 5.355277 4.177805 3.849482 37 H 4.569213 4.624477 4.322833 5.536295 5.579584 38 H 3.998265 2.880396 4.907306 5.047642 4.194141 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638286 7.077408 4.050057 5.152039 43 H 7.568296 8.314305 2.211831 8.912769 9.570701 44 H 5.558711 4.721633 8.034104 6.054352 5.274928 45 H 9.259391 9.532733 2.740655 10.625308 10.872732 46 H 7.287500 6.551000 2.670796 8.552465 7.921232 47 H 11.248259 11.153818 4.655688 12.614226 12.531878 48 H 9.708703 8.758023 4.630040 10.943834 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877835 0.000000 23 C 4.794293 8.840246 0.000000 24 C 7.829236 2.538728 9.780058 0.000000 25 C 2.089990 7.711108 5.337759 8.006585 0.000000 26 C 8.953571 3.033744 11.087588 1.400236 9.207901 27 C 7.896449 3.763314 9.716024 1.400044 7.711831 28 C 9.981711 4.413861 12.185011 2.421472 10.024045 29 C 9.042022 4.946630 10.945723 2.421408 8.664152 30 C 10.022793 5.209764 12.122480 2.794415 9.778644 31 C 11.253570 6.621349 13.393866 4.229914 10.857495 32 H 4.831874 4.222486 4.841596 5.693525 5.970051 33 H 3.241121 3.836219 6.112126 4.600660 3.883502 34 H 2.645705 4.504004 5.151885 5.938388 4.135604 35 H 6.340306 4.877268 5.743008 4.911801 6.511197 36 H 6.021311 5.792499 4.343438 6.409704 6.494503 37 H 6.910461 4.659521 5.958471 5.393199 7.551616 38 H 3.708022 5.652616 5.092815 5.579098 3.189904 39 H 4.607742 7.257096 3.370056 7.384759 4.200483 40 H 4.708906 8.511651 2.161045 9.969460 6.012569 41 H 5.595795 9.416792 2.143682 9.809145 5.324049 42 H 1.080353 6.922720 4.875027 8.198024 3.149385 43 H 7.616034 1.079835 9.810052 2.943346 8.514846 44 H 3.134033 8.550252 5.900665 8.599061 1.080329 45 H 9.170599 2.746971 11.342240 2.161771 9.649707 46 H 7.207705 4.023317 8.800270 2.145806 6.904757 47 H 10.881948 5.078146 13.181351 3.404476 10.986245 48 H 9.309452 5.884897 11.086377 3.404585 8.693304 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145130 8.074218 7.523544 8.389467 33 H 5.741841 4.806991 6.813686 6.044001 6.944234 34 H 7.004600 6.341870 8.210329 7.650871 8.496024 35 H 6.206981 4.750953 7.156704 5.931189 7.039603 36 H 7.668290 6.413812 8.735323 7.651682 8.729709 37 H 6.494820 5.649398 7.607942 6.896010 7.784606 38 H 6.938042 5.164320 7.776952 6.238468 7.474503 39 H 8.777686 6.964124 9.657512 8.036331 9.329508 40 H 11.147360 10.200545 12.376776 11.527541 12.552391 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254208 8.431635 10.364940 9.635209 10.538996 43 H 2.931806 4.299624 4.260702 5.300773 5.285365 44 H 9.803778 8.154016 10.512478 8.986954 10.140272 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257856 3.317152 0.000000 34 H 9.859913 2.596395 1.778836 0.000000 35 H 8.288832 3.058563 4.272299 4.725597 0.000000 36 H 10.016850 2.494692 4.740901 4.534353 1.776170 37 H 9.103458 2.476313 4.895684 4.856778 1.774556 38 H 8.640437 4.034845 2.565181 3.477635 3.474082 39 H 10.479687 4.295666 4.508392 4.620575 3.509666 40 H 13.911363 4.513896 6.141292 4.680247 6.475784 41 H 12.960236 5.787039 6.573649 6.163896 5.544900 42 H 11.818260 4.753980 3.635544 2.542193 6.738447 43 H 6.625756 5.158462 4.667470 5.278386 5.935426 44 H 11.123663 6.907357 4.773286 5.187207 7.119065 45 H 4.584178 6.831614 6.000119 7.059243 6.641262 46 H 4.599205 5.581957 4.260975 5.806733 3.945566 47 H 2.674588 8.949794 7.729728 9.069282 8.158025 48 H 2.675619 8.054467 6.493978 8.154195 6.175054 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131717 4.675442 2.403592 0.000000 40 H 4.990410 6.194783 6.024043 4.948079 0.000000 41 H 4.508950 6.276572 4.742868 2.495743 4.297129 42 H 6.247718 7.042048 4.524317 5.262451 4.303729 43 H 6.831701 5.626765 6.640878 8.315181 9.350489 44 H 7.181755 8.308141 3.714359 4.576928 6.810723 45 H 7.950970 6.659796 7.492091 9.290216 11.199499 46 H 5.617947 5.090165 4.205237 5.936274 9.431941 47 H 9.705031 8.495812 8.823674 10.718791 13.287655 48 H 7.919658 7.341697 6.292742 8.001152 11.855534 41 42 43 44 45 41 H 0.000000 42 H 6.050911 0.000000 43 H 10.459963 7.592930 0.000000 44 H 5.556155 4.165025 9.356916 0.000000 45 H 11.634945 9.349099 2.297768 10.327157 0.000000 46 H 8.420654 7.811890 4.764485 7.317387 4.293870 47 H 13.172280 11.218700 4.718800 11.484634 2.456188 48 H 10.454772 9.996440 6.316750 8.892852 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628442459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207001873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000362 -0.000002666 -0.000001739 2 9 0.000000256 -0.000001827 -0.000000345 3 9 -0.000000223 0.000001451 0.000000080 4 8 -0.000000211 0.000001286 0.000000473 5 7 -0.000000094 -0.000000646 0.000002631 6 7 -0.000000135 -0.000000450 -0.000001219 7 7 0.000000161 0.000000463 0.000003093 8 7 0.000000173 -0.000000776 0.000004411 9 7 -0.000000377 0.000001546 -0.000000005 10 6 -0.000000048 0.000000094 0.000000091 11 6 0.000000028 -0.000000321 -0.000001431 12 6 0.000000182 -0.000001147 0.000001105 13 6 -0.000000032 0.000000465 0.000000090 14 6 -0.000000156 0.000000941 -0.000002390 15 6 0.000000254 -0.000000855 -0.000001503 16 6 0.000000089 -0.000000480 -0.000000364 17 6 -0.000000165 0.000001827 0.000000409 18 6 0.000000110 -0.000001122 -0.000001379 19 6 -0.000000006 -0.000000226 -0.000000177 20 6 -0.000000305 0.000002163 0.000000297 21 6 0.000000151 -0.000001299 0.000003061 22 6 0.000000285 -0.000002447 -0.000001434 23 6 -0.000000142 0.000001106 0.000000173 24 6 0.000000189 -0.000000551 -0.000001004 25 6 -0.000000113 0.000000435 0.000004126 26 6 0.000000109 -0.000001287 -0.000001336 27 6 -0.000000157 0.000000715 -0.000000440 28 6 0.000000057 -0.000000739 -0.000000969 29 6 -0.000000261 0.000001285 -0.000000359 30 6 -0.000000278 0.000000495 -0.000000462 31 6 0.000000340 0.000001335 -0.000000498 32 1 0.000000149 -0.000001095 -0.000001745 33 1 0.000000153 -0.000001133 0.000001225 34 1 0.000000297 -0.000001944 0.000000728 35 1 -0.000000263 0.000001665 -0.000002090 36 1 -0.000000197 0.000001331 -0.000002436 37 1 -0.000000091 0.000000532 -0.000003465 38 1 -0.000000172 0.000001376 0.000001420 39 1 -0.000000357 0.000002614 0.000000479 40 1 0.000000147 -0.000001012 -0.000000368 41 1 -0.000000435 0.000003211 0.000000502 42 1 0.000000368 -0.000002246 0.000002679 43 1 0.000000463 -0.000003326 -0.000001665 44 1 -0.000000119 0.000001237 0.000004977 45 1 0.000000285 -0.000002246 -0.000001800 46 1 -0.000000193 0.000001255 -0.000000271 47 1 0.000000208 -0.000001250 -0.000001330 48 1 -0.000000284 0.000002264 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000105 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 55 57 65 95 101 102 120 147 DE= -7.73D-12 DEPred=-6.04D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00235 0.00271 0.00400 0.00443 Eigenvalues --- 0.00588 0.00970 0.01098 0.01509 0.01676 Eigenvalues --- 0.01722 0.01860 0.01984 0.02038 0.02058 Eigenvalues --- 0.02106 0.02153 0.02163 0.02185 0.02201 Eigenvalues --- 0.02210 0.02218 0.02235 0.02243 0.02263 Eigenvalues --- 0.02277 0.02283 0.02322 0.02389 0.02465 Eigenvalues --- 0.02533 0.02768 0.02859 0.03926 0.04204 Eigenvalues --- 0.04966 0.05131 0.05544 0.05584 0.05674 Eigenvalues --- 0.05686 0.05845 0.06471 0.06614 0.07120 Eigenvalues --- 0.07868 0.08184 0.08550 0.09292 0.12110 Eigenvalues --- 0.13294 0.13870 0.15061 0.15374 0.15673 Eigenvalues --- 0.15885 0.15976 0.15985 0.15998 0.16005 Eigenvalues --- 0.16012 0.16055 0.16119 0.16357 0.16486 Eigenvalues --- 0.17662 0.18991 0.20015 0.21293 0.21824 Eigenvalues --- 0.22138 0.22561 0.22764 0.23037 0.23696 Eigenvalues --- 0.24211 0.24318 0.24438 0.24823 0.24970 Eigenvalues --- 0.25164 0.25495 0.25870 0.26247 0.27283 Eigenvalues --- 0.27894 0.29593 0.29670 0.31445 0.32389 Eigenvalues --- 0.32514 0.33407 0.33884 0.34354 0.34494 Eigenvalues --- 0.34642 0.34656 0.34829 0.35009 0.35193 Eigenvalues --- 0.35366 0.35502 0.35542 0.35595 0.35671 Eigenvalues --- 0.35713 0.35825 0.36012 0.36056 0.36312 Eigenvalues --- 0.37357 0.39211 0.41874 0.42118 0.42594 Eigenvalues --- 0.42977 0.43649 0.44592 0.45765 0.46014 Eigenvalues --- 0.46332 0.46668 0.47276 0.47675 0.47864 Eigenvalues --- 0.48118 0.48674 0.49512 0.50887 0.51616 Eigenvalues --- 0.52490 0.53682 0.55101 0.55652 0.61064 Eigenvalues --- 0.63619 0.67305 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.87603646D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16616 0.83384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 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 0.000018 0.000004 NO Predicted change in Energy=-4.517730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710352 2.595249 2 9 0 -3.549836 -0.978252 1.772323 3 9 0 -6.993183 -0.951998 -1.392041 4 8 0 -0.814880 0.230104 -1.271343 5 7 0 -2.110102 2.017347 0.699243 6 7 0 1.553248 -1.056714 0.251090 7 7 0 -1.842815 2.724441 -0.423177 8 7 0 -3.649921 3.570797 0.627755 9 7 0 8.624537 1.004026 -1.667019 10 6 0 -1.512282 -0.225098 -0.138764 11 6 0 -0.879975 -1.585521 0.283927 12 6 0 -1.358428 0.815102 0.998561 13 6 0 -2.998292 -0.432519 -0.467528 14 6 0 -0.817002 -2.562792 -0.894346 15 6 0 0.486859 -1.414905 0.895935 16 6 0 -3.943199 -0.794321 0.490848 17 6 0 -3.470594 -0.256773 -1.768119 18 6 0 2.655284 -0.987996 1.077173 19 6 0 -5.286950 -0.974751 0.214101 20 6 0 -4.810333 -0.427852 -2.099013 21 6 0 -3.193779 2.528155 1.301895 22 6 0 2.412471 -1.306155 2.384748 23 6 0 -5.696815 -0.783858 -1.096147 24 6 0 3.949631 -0.574729 0.501321 25 6 0 -2.793044 3.643554 -0.419545 26 6 0 5.148112 -0.723123 1.210040 27 6 0 3.983982 -0.018762 -0.783141 28 6 0 6.352225 -0.316808 0.657991 29 6 0 5.183018 0.389020 -1.346153 30 6 0 6.372917 0.242773 -0.624794 31 6 0 7.618192 0.663609 -1.201723 32 1 0 -1.534002 -2.002960 1.054632 33 1 0 -0.303022 1.077061 1.095213 34 1 0 -1.721735 0.427231 1.949165 35 1 0 -0.154818 -2.176437 -1.669807 36 1 0 -1.811699 -2.712809 -1.320760 37 1 0 -0.436253 -3.529563 -0.556751 38 1 0 -1.005257 1.178567 -1.369886 39 1 0 -2.756049 0.014992 -2.535248 40 1 0 -5.984593 -1.252091 0.993844 41 1 0 -5.164895 -0.289032 -3.112971 42 1 0 -3.601850 2.117706 2.214130 43 1 0 3.096826 -1.312807 3.220007 44 1 0 -2.862561 4.390568 -1.196879 45 1 0 5.149723 -1.170920 2.197667 46 1 0 3.056694 0.090706 -1.332894 47 1 0 7.276202 -0.436323 1.212115 48 1 0 5.201985 0.821280 -2.340152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603196 4.266615 6.291531 0.000000 5 N 5.071073 3.492556 6.085635 2.958892 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803210 7 N 5.961694 4.630774 6.401655 2.828029 1.353237 8 N 7.154725 4.691897 5.976006 4.775380 2.188460 9 N 9.349833 12.805227 15.742135 9.479352 11.038953 10 C 3.851538 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661420 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134038 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835825 3.016235 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243944 9.959479 4.363638 5.646576 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132988 4.593526 21 C 5.937436 3.555696 5.814141 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113012 5.860056 23 C 7.493172 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617104 11.111810 5.146908 6.593814 25 C 7.096634 5.170891 6.301271 4.036128 2.088695 26 C 4.708263 8.719836 12.419108 6.528643 7.775137 27 C 4.968185 8.013079 11.033578 4.830047 6.594017 28 C 6.082094 9.986493 13.516879 7.442368 8.778437 29 C 6.286815 9.373210 12.249911 6.000470 7.747561 30 C 6.761083 10.280957 13.441308 7.216828 8.767200 31 C 8.192487 11.673281 14.701655 8.444494 10.004298 32 H 2.777003 2.372487 6.073993 3.303616 4.076894 33 H 3.338450 3.901870 7.420361 2.565136 2.075203 34 H 3.336926 2.312706 6.391720 3.351554 2.059515 35 H 4.386447 4.980968 6.952671 2.527033 5.198399 36 H 4.789851 3.949299 5.472962 3.107543 5.152070 37 H 3.830214 4.650610 7.094708 3.845660 5.928533 38 H 5.213130 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858576 40 H 6.945154 2.570809 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402233 42 H 5.814323 3.127756 5.824833 4.845489 2.128442 43 H 2.453391 6.810714 11.099975 6.152581 6.675049 44 H 8.044185 6.173551 6.755971 4.637672 3.129481 45 H 4.442693 8.712081 12.664283 7.040837 8.069410 46 H 4.894768 7.377756 10.103997 3.874572 5.876845 47 H 6.784173 10.854059 14.514230 8.489835 9.715258 48 H 7.107573 9.835910 12.359836 6.139585 8.008440 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611104 10.680470 12.748200 0.000000 10 C 3.200163 2.981597 4.423332 10.324796 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541223 2.429310 3.603095 10.334437 1.548933 13 C 4.650005 3.362066 4.201286 11.772535 1.536012 14 C 3.032884 5.406396 6.925542 10.122345 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507928 4.198659 4.377100 12.877827 2.574836 17 C 5.473217 3.653241 4.519144 12.161086 2.547703 18 C 1.378992 6.022137 7.793598 6.865182 4.407848 19 C 6.840789 5.094331 4.849019 14.176870 3.864532 20 C 6.812754 4.642363 4.977049 13.517863 3.841982 21 C 6.040674 2.199887 1.322737 12.280472 3.533176 22 C 2.313651 6.499046 7.976482 7.768108 4.789622 23 C 7.379222 5.254937 5.111226 14.443807 4.328870 24 C 2.457147 6.729907 8.657630 5.389704 5.510394 25 C 6.436810 1.322013 1.355127 11.784925 4.084808 26 C 3.735493 7.964054 9.807251 4.831774 6.813820 27 C 2.838212 6.450295 8.552896 4.833434 5.537754 28 C 4.872700 8.807770 10.731137 3.509084 7.905296 29 C 4.220967 7.461127 9.593791 3.510731 6.830957 30 C 5.068041 8.584729 10.634937 2.595290 7.914006 31 C 6.469445 9.714104 11.780029 1.159790 9.235001 32 H 3.327488 4.962621 5.977132 10.938247 2.141369 33 H 2.951488 2.718516 4.199876 9.345404 2.163476 34 H 3.976313 3.304518 3.917401 10.975191 2.197464 35 H 2.803768 5.331231 7.108110 9.337688 2.827459 36 H 4.066476 5.510926 6.830774 11.083761 2.770463 37 H 3.275012 6.411616 7.883263 10.192351 3.500292 38 H 3.764305 1.996869 4.087491 9.635958 1.934687 39 H 5.242354 3.554709 4.842246 11.456428 2.710671 40 H 7.576867 5.913972 5.370750 15.019884 4.726423 41 H 7.552463 5.229935 5.584484 13.925201 4.710794 42 H 6.364393 3.227649 2.151829 12.875874 3.923154 43 H 3.355993 7.346579 8.722840 7.733455 5.805887 44 H 7.160228 2.101066 2.149709 11.985121 4.924149 45 H 4.091067 8.422485 10.118410 5.633872 7.122906 46 H 2.466967 5.636429 7.806014 5.652138 4.732993 47 H 5.836150 9.788824 11.652409 3.490275 8.894208 48 H 4.853315 7.544934 9.732654 3.492902 7.142996 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400820 5.887068 4.292277 2.217468 19 C 4.449646 4.387737 2.448794 4.871444 5.830567 20 C 4.739864 4.801619 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543228 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509479 7.016589 5.349866 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159484 6.689239 8.322414 6.587519 4.722764 27 C 5.220291 5.693078 7.001639 5.434510 4.122909 28 C 7.352161 7.800729 9.418723 7.671507 5.972014 29 C 6.581478 6.962022 8.269265 6.702057 5.507723 30 C 7.534777 7.920640 9.396824 7.722615 6.301284 31 C 8.915412 9.243587 10.698143 9.036406 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062784 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753192 39 H 3.745537 3.883469 2.129417 3.619037 4.932959 40 H 5.164522 5.067022 3.424223 5.655722 6.474241 41 H 5.619639 5.710780 3.422446 5.384836 7.020061 42 H 4.984795 2.864844 3.749562 6.270970 5.561881 43 H 4.950746 5.414065 7.177972 5.814501 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339680 6.909281 8.604570 6.862919 4.847301 46 H 4.573971 5.045169 6.138850 4.715814 3.720026 47 H 8.288872 8.727457 10.410880 8.628963 6.866787 48 H 7.047603 7.361118 8.504309 7.054821 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154208 6.828276 4.223153 4.787213 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674014 4.182138 7.305867 5.286759 4.844215 26 C 9.119991 9.130663 2.510379 10.485501 10.497982 27 C 8.066272 7.523133 2.483067 9.373291 8.901621 28 C 10.307847 10.118171 3.780685 11.666205 11.498526 29 C 9.384174 8.687929 3.762728 10.673074 10.054907 30 C 10.427966 9.922270 4.269927 11.753238 11.299917 31 C 11.775233 11.141323 5.705403 13.085544 12.508583 32 H 2.753706 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164681 4.682043 4.205563 5.163172 35 H 4.574987 3.832642 4.105480 5.597494 4.991551 36 H 3.392022 2.997361 5.355277 4.177800 3.849482 37 H 4.569211 4.624478 4.322831 5.536293 5.579584 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638285 7.077413 4.050058 5.152038 43 H 7.568295 8.314302 2.211832 8.912769 9.570699 44 H 5.558712 4.721631 8.034107 6.054352 5.274926 45 H 9.259389 9.532732 2.740655 10.625307 10.872733 46 H 7.287511 6.551004 2.670796 8.552473 7.921235 47 H 11.248260 11.153818 4.655688 12.614227 12.531878 48 H 9.708713 8.758027 4.630040 10.943843 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794292 8.840246 0.000000 24 C 7.829247 2.538728 9.780059 0.000000 25 C 2.089990 7.711100 5.337757 8.006595 0.000000 26 C 8.953568 3.033743 11.087589 1.400236 9.207897 27 C 7.896481 3.763316 9.716027 1.400044 7.711864 28 C 9.981714 4.413860 12.185012 2.421472 10.024046 29 C 9.042056 4.946632 10.945726 2.421408 8.664189 30 C 10.022812 5.209765 12.122482 2.794416 9.778665 31 C 11.253592 6.621350 13.393869 4.229915 10.857518 32 H 4.831874 4.222487 4.841599 5.693525 5.970051 33 H 3.241120 3.836212 6.112126 4.600671 3.883502 34 H 2.645704 4.504000 5.151885 5.938397 4.135604 35 H 6.340306 4.877272 5.743004 4.911799 6.511197 36 H 6.021309 5.792501 4.343436 6.409702 6.494503 37 H 6.910461 4.659527 5.958470 5.393193 7.551616 38 H 3.708023 5.652608 5.092815 5.579101 3.189905 39 H 4.607740 7.257093 3.370056 7.384759 4.200480 40 H 4.708906 8.511652 2.161045 9.969463 6.012569 41 H 5.595793 9.416790 2.143682 9.809145 5.324045 42 H 1.080353 6.922716 4.875027 8.198035 3.149385 43 H 7.616026 1.079835 9.810051 2.943347 8.514835 44 H 3.134033 8.550244 5.900664 8.599071 1.080329 45 H 9.170582 2.746968 11.342240 2.161771 9.649689 46 H 7.207751 4.023320 8.800275 2.145806 6.904808 47 H 10.881943 5.078145 13.181351 3.404476 10.986238 48 H 9.309499 5.884899 11.086382 3.404585 8.693357 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741839 4.807021 6.813689 6.044031 6.944251 34 H 7.004599 6.341893 8.210332 7.650895 8.496039 35 H 6.206988 4.750937 7.156709 5.931174 7.039599 36 H 7.668295 6.413800 8.735326 7.651670 8.729705 37 H 6.494827 5.649376 7.607945 6.895989 7.784596 38 H 6.938039 5.164337 7.776952 6.238485 7.474511 39 H 8.777685 6.964125 9.657512 8.036333 9.329509 40 H 11.147361 10.200552 12.376778 11.527548 12.552396 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254207 8.431666 10.364943 9.635242 10.539015 43 H 2.931803 4.299628 4.260700 5.300776 5.285366 44 H 9.803773 8.154050 10.512479 8.986992 10.140293 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257875 3.317151 0.000000 34 H 9.859929 2.596394 1.778836 0.000000 35 H 8.288827 3.058563 4.272301 4.725597 0.000000 36 H 10.016846 2.494692 4.740901 4.534352 1.776170 37 H 9.103448 2.476313 4.895685 4.856779 1.774556 38 H 8.640447 4.034845 2.565180 3.477635 3.474082 39 H 10.479688 4.295669 4.508391 4.620574 3.509665 40 H 13.911369 4.513897 6.141292 4.680248 6.475780 41 H 12.960236 5.787043 6.573647 6.163896 5.544898 42 H 11.818282 4.753980 3.635544 2.542193 6.738446 43 H 6.625758 5.158462 4.667461 5.278381 5.935430 44 H 11.123688 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831617 6.000104 7.059233 6.641278 46 H 4.599205 5.581954 4.261020 5.806767 3.945537 47 H 2.674588 8.949796 7.729724 9.069280 8.158035 48 H 2.675619 8.054465 6.494017 8.154226 6.175031 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131721 4.675444 2.403591 0.000000 40 H 4.990404 6.194781 6.024044 4.948079 0.000000 41 H 4.508952 6.276573 4.742867 2.495743 4.297129 42 H 6.247716 7.042048 4.524317 5.262450 4.303730 43 H 6.831704 5.626771 6.640869 8.315177 9.350490 44 H 7.181756 8.308142 3.714359 4.576926 6.810723 45 H 7.950983 6.659815 7.492082 9.290215 11.199499 46 H 5.617926 5.090130 4.205265 5.936276 9.431950 47 H 9.705039 8.495821 8.823670 10.718791 13.287656 48 H 7.919640 7.341667 6.292767 8.001154 11.855544 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459961 7.592922 0.000000 44 H 5.556151 4.165025 9.356905 0.000000 45 H 11.634945 9.349083 2.297759 10.327138 0.000000 46 H 8.420654 7.811934 4.764490 7.317438 4.293871 47 H 13.172280 11.218695 4.718796 11.484626 2.456188 48 H 10.454771 9.996485 6.316754 8.892907 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626316888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204876335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000351 -0.000002689 -0.000001767 2 9 0.000000233 -0.000001806 -0.000000435 3 9 -0.000000191 0.000001446 0.000000097 4 8 -0.000000178 0.000001263 0.000000429 5 7 0.000000175 -0.000000720 0.000002419 6 7 0.000000109 -0.000000298 -0.000001222 7 7 -0.000000068 0.000000437 0.000003185 8 7 0.000000099 -0.000000589 0.000004226 9 7 -0.000000224 0.000001612 -0.000000076 10 6 0.000000006 0.000000127 0.000000083 11 6 0.000000040 -0.000000308 -0.000001418 12 6 0.000000127 -0.000001018 0.000001142 13 6 -0.000000043 0.000000482 0.000000032 14 6 -0.000000136 0.000000885 -0.000002418 15 6 0.000000061 -0.000000939 -0.000001366 16 6 0.000000050 -0.000000523 -0.000000090 17 6 -0.000000253 0.000001809 0.000000296 18 6 0.000000160 -0.000001137 -0.000001268 19 6 0.000000030 -0.000000207 -0.000000167 20 6 -0.000000298 0.000002150 0.000000338 21 6 0.000000209 -0.000001360 0.000003117 22 6 0.000000330 -0.000002461 -0.000001613 23 6 -0.000000149 0.000001144 0.000000053 24 6 0.000000047 -0.000000562 -0.000001044 25 6 -0.000000023 0.000000389 0.000004198 26 6 0.000000134 -0.000001309 -0.000001372 27 6 -0.000000116 0.000000742 -0.000000430 28 6 0.000000104 -0.000000769 -0.000001076 29 6 -0.000000228 0.000001334 -0.000000251 30 6 -0.000000096 0.000000561 -0.000000523 31 6 -0.000000098 0.000001176 -0.000000312 32 1 0.000000127 -0.000001084 -0.000001738 33 1 0.000000164 -0.000001150 0.000001235 34 1 0.000000283 -0.000002006 0.000000767 35 1 -0.000000241 0.000001687 -0.000002111 36 1 -0.000000202 0.000001338 -0.000002429 37 1 -0.000000097 0.000000546 -0.000003451 38 1 -0.000000187 0.000001381 0.000001442 39 1 -0.000000342 0.000002588 0.000000493 40 1 0.000000131 -0.000001001 -0.000000354 41 1 -0.000000426 0.000003193 0.000000520 42 1 0.000000321 -0.000002269 0.000002777 43 1 0.000000436 -0.000003339 -0.000001683 44 1 -0.000000131 0.000001222 0.000004985 45 1 0.000000304 -0.000002315 -0.000001824 46 1 -0.000000173 0.000001328 -0.000000235 47 1 0.000000179 -0.000001323 -0.000001368 48 1 -0.000000308 0.000002343 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000017 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 57 95 101 102 120 148 DE= 0.00D+00 DEPred=-4.52D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00222 0.00251 0.00306 0.00394 0.00456 Eigenvalues --- 0.00591 0.00976 0.01103 0.01508 0.01624 Eigenvalues --- 0.01721 0.01857 0.01969 0.02037 0.02058 Eigenvalues --- 0.02104 0.02152 0.02165 0.02184 0.02201 Eigenvalues --- 0.02209 0.02218 0.02234 0.02242 0.02261 Eigenvalues --- 0.02277 0.02283 0.02323 0.02383 0.02467 Eigenvalues --- 0.02531 0.02757 0.02785 0.03931 0.04194 Eigenvalues --- 0.04974 0.05144 0.05537 0.05574 0.05652 Eigenvalues --- 0.05685 0.05905 0.06471 0.06590 0.07181 Eigenvalues --- 0.07867 0.08169 0.08493 0.09277 0.12041 Eigenvalues --- 0.13255 0.13766 0.15021 0.15405 0.15671 Eigenvalues --- 0.15898 0.15979 0.15986 0.16002 0.16005 Eigenvalues --- 0.16013 0.16055 0.16119 0.16354 0.16496 Eigenvalues --- 0.17693 0.18971 0.19592 0.21266 0.21827 Eigenvalues --- 0.22161 0.22560 0.22778 0.23089 0.23707 Eigenvalues --- 0.24225 0.24303 0.24420 0.24824 0.24966 Eigenvalues --- 0.25167 0.25496 0.25847 0.26303 0.27287 Eigenvalues --- 0.27843 0.29574 0.29664 0.31488 0.32379 Eigenvalues --- 0.32538 0.33346 0.33710 0.34337 0.34488 Eigenvalues --- 0.34627 0.34648 0.34744 0.34995 0.35201 Eigenvalues --- 0.35371 0.35502 0.35556 0.35597 0.35669 Eigenvalues --- 0.35709 0.35798 0.36013 0.36062 0.36322 Eigenvalues --- 0.37192 0.39220 0.41979 0.42111 0.42709 Eigenvalues --- 0.42967 0.43624 0.44429 0.45641 0.45803 Eigenvalues --- 0.46277 0.46644 0.47286 0.47688 0.47846 Eigenvalues --- 0.48161 0.48618 0.49321 0.50885 0.51658 Eigenvalues --- 0.52439 0.53678 0.55140 0.55717 0.61114 Eigenvalues --- 0.63514 0.67124 1.28284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.98646133D-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: 0.85817 0.14183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 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0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 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-0.00000 -0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13052 0.00000 -0.00000 0.00000 0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92870 0.00000 0.00000 0.00000 0.00001 -2.92869 D90 0.21461 0.00000 0.00000 0.00000 0.00001 0.21461 D91 0.22799 0.00000 0.00000 0.00000 0.00001 0.22799 D92 -2.91189 0.00000 0.00000 0.00000 0.00001 -2.91188 D93 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.962523D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710343 2.595251 2 9 0 -3.549836 -0.978257 1.772322 3 9 0 -6.993182 -0.952003 -1.392043 4 8 0 -0.814881 0.230107 -1.271341 5 7 0 -2.110106 2.017347 0.699244 6 7 0 1.553249 -1.056712 0.251090 7 7 0 -1.842817 2.724443 -0.423174 8 7 0 -3.649926 3.570795 0.627755 9 7 0 8.624541 1.004016 -1.667022 10 6 0 -1.512283 -0.225097 -0.138762 11 6 0 -0.879974 -1.585519 0.283928 12 6 0 -1.358431 0.815103 0.998563 13 6 0 -2.998292 -0.432519 -0.467528 14 6 0 -0.817001 -2.562790 -0.894345 15 6 0 0.486860 -1.414901 0.895936 16 6 0 -3.943199 -0.794324 0.490847 17 6 0 -3.470594 -0.256772 -1.768119 18 6 0 2.655285 -0.987992 1.077174 19 6 0 -5.286950 -0.974756 0.214099 20 6 0 -4.810332 -0.427853 -2.099014 21 6 0 -3.193784 2.528154 1.301895 22 6 0 2.412471 -1.306146 2.384749 23 6 0 -5.696815 -0.783861 -1.096149 24 6 0 3.949632 -0.574728 0.501320 25 6 0 -2.793048 3.643555 -0.419544 26 6 0 5.148113 -0.723128 1.210037 27 6 0 3.983983 -0.018758 -0.783141 28 6 0 6.352227 -0.316816 0.657988 29 6 0 5.183020 0.389022 -1.346152 30 6 0 6.372919 0.242768 -0.624796 31 6 0 7.618195 0.663602 -1.201725 32 1 0 -1.534000 -2.002959 1.054634 33 1 0 -0.303026 1.077064 1.095216 34 1 0 -1.721738 0.427232 1.949166 35 1 0 -0.154817 -2.176435 -1.669806 36 1 0 -1.811697 -2.712807 -1.320759 37 1 0 -0.436251 -3.529561 -0.556749 38 1 0 -1.005258 1.178569 -1.369884 39 1 0 -2.756049 0.014995 -2.535247 40 1 0 -5.984593 -1.252098 0.993841 41 1 0 -5.164894 -0.289031 -3.112972 42 1 0 -3.601857 2.117703 2.214128 43 1 0 3.096826 -1.312795 3.220009 44 1 0 -2.862564 4.390570 -1.196877 45 1 0 5.149724 -1.170928 2.197663 46 1 0 3.056695 0.090715 -1.332891 47 1 0 7.276205 -0.436336 1.212110 48 1 0 5.201987 0.821283 -2.340151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603194 4.266616 6.291530 0.000000 5 N 5.071069 3.492558 6.085635 2.958892 0.000000 6 N 2.560267 5.325578 8.703582 3.095439 4.803213 7 N 5.961689 4.630777 6.401657 2.828030 1.353237 8 N 7.154721 4.691900 5.976006 4.775380 2.188461 9 N 9.349833 12.805231 15.742137 9.479355 11.038962 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661417 2.935490 6.370877 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855184 14 C 3.922261 4.134035 6.402152 2.818227 5.018895 15 C 1.745966 4.153749 7.835825 3.016235 4.308509 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247534 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243945 9.959479 4.363638 5.646578 19 C 6.538401 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937433 3.555698 5.814139 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113010 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617106 11.111810 5.146909 6.593819 25 C 7.096629 5.170894 6.301272 4.036128 2.088695 26 C 4.708263 8.719838 12.419108 6.528644 7.775143 27 C 4.968185 8.013081 11.033579 4.830048 6.594021 28 C 6.082093 9.986496 13.516879 7.442370 8.778445 29 C 6.286815 9.373212 12.249912 6.000472 7.747566 30 C 6.761083 10.280960 13.441309 7.216831 8.767207 31 C 8.192487 11.673285 14.701657 8.444497 10.004306 32 H 2.777003 2.372485 6.073993 3.303615 4.076893 33 H 3.338445 3.901870 7.420361 2.565137 2.075202 34 H 3.336923 2.312707 6.391720 3.351554 2.059514 35 H 4.386448 4.980966 6.952669 2.527034 5.198400 36 H 4.789853 3.949296 5.472960 3.107544 5.152070 37 H 3.830217 4.650607 7.094707 3.845661 5.928533 38 H 5.213127 4.582601 6.355711 0.972386 2.491090 39 H 6.453399 4.491303 4.493917 2.326342 3.858574 40 H 6.945154 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402232 42 H 5.814320 3.127757 5.824830 4.845488 2.128442 43 H 2.453392 6.810715 11.099975 6.152578 6.675046 44 H 8.044180 6.173555 6.755973 4.637672 3.129481 45 H 4.442692 8.712083 12.664283 7.040838 8.069417 46 H 4.894768 7.377757 10.103998 3.874573 5.876846 47 H 6.784172 10.854063 14.514231 8.489837 9.715267 48 H 7.107573 9.835913 12.359838 6.139588 8.008445 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973431 2.255307 0.000000 9 N 7.611105 10.680478 12.748211 0.000000 10 C 3.200165 2.981598 4.423332 10.324799 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541227 2.429310 3.603095 10.334445 1.548933 13 C 4.650006 3.362067 4.201285 11.772538 1.536012 14 C 3.032882 5.406397 6.925541 10.122343 2.553259 15 C 1.296654 4.929667 6.483988 8.868019 2.546136 16 C 5.507929 4.198662 4.377102 12.877830 2.574837 17 C 5.473217 3.653242 4.519142 12.161089 2.547703 18 C 1.378992 6.022137 7.793600 6.865182 4.407848 19 C 6.840790 5.094334 4.849020 14.176873 3.864532 20 C 6.812754 4.642365 4.977047 13.517865 3.841982 21 C 6.040677 2.199887 1.322737 12.280483 3.533176 22 C 2.313651 6.499043 7.976481 7.768108 4.789621 23 C 7.379223 5.254939 5.111226 14.443809 4.328870 24 C 2.457148 6.729910 8.657634 5.389704 5.510396 25 C 6.436813 1.322013 1.355127 11.784935 4.084809 26 C 3.735493 7.964059 9.807259 4.831774 6.813822 27 C 2.838213 6.450297 8.552900 4.833434 5.537756 28 C 4.872700 8.807776 10.731147 3.509084 7.905298 29 C 4.220968 7.461131 9.593797 3.510732 6.830960 30 C 5.068041 8.584736 10.634946 2.595290 7.914009 31 C 6.469445 9.714111 11.780039 1.159790 9.235004 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951492 2.718516 4.199877 9.345412 2.163476 34 H 3.976317 3.304518 3.917401 10.975198 2.197464 35 H 2.803767 5.331232 7.108110 9.337687 2.827459 36 H 4.066475 5.510927 6.830772 11.083760 2.770463 37 H 3.275011 6.411617 7.883262 10.192348 3.500292 38 H 3.764306 1.996870 4.087490 9.635963 1.934687 39 H 5.242355 3.554708 4.842243 11.456430 2.710671 40 H 7.576867 5.913976 5.370753 15.019887 4.726423 41 H 7.552463 5.229936 5.584481 13.925202 4.710794 42 H 6.364398 3.227649 2.151829 12.875886 3.923153 43 H 3.355992 7.346574 8.722838 7.733454 5.805886 44 H 7.160230 2.101066 2.149709 11.985130 4.924149 45 H 4.091066 8.422490 10.118419 5.633872 7.122907 46 H 2.466969 5.636429 7.806015 5.652138 4.732995 47 H 5.836150 9.788832 11.652421 3.490275 8.894211 48 H 4.853317 7.544937 9.732659 3.492902 7.142999 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491619 17 C 3.561991 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400823 5.887068 4.292277 2.217468 19 C 4.449646 4.387738 2.448794 4.871442 5.830567 20 C 4.739865 4.801619 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543227 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509483 7.016590 5.349865 3.585024 25 C 5.612302 3.474089 4.081520 6.530613 6.170596 26 C 6.159483 6.689244 8.322415 6.587516 4.722763 27 C 5.220292 5.693082 7.001641 5.434511 4.122910 28 C 7.352160 7.800736 9.418725 7.671504 5.972013 29 C 6.581479 6.962027 8.269267 6.702057 5.507723 30 C 7.534777 7.920646 9.396826 7.722613 6.301284 31 C 8.915412 9.243594 10.698145 9.036405 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621740 34 H 2.744586 1.089074 2.865164 4.224256 3.062785 35 H 2.166128 4.185472 3.545710 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619039 4.932959 40 H 5.164521 5.067022 3.424223 5.655720 6.474241 41 H 5.619640 5.710779 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749560 6.270968 5.561882 43 H 4.950746 5.414063 7.177971 5.814502 3.496235 44 H 6.468159 4.457167 4.879811 7.254313 7.021538 45 H 6.339678 6.909286 8.604571 6.862914 4.847300 46 H 4.573973 5.045171 6.138851 4.715817 3.720027 47 H 8.288871 8.727464 10.410882 8.628959 6.866786 48 H 7.047605 7.361123 8.504311 7.054822 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501183 4.154205 6.828278 4.223153 4.787210 22 C 6.651569 7.277222 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766029 1.475713 9.249700 9.138943 25 C 4.674016 4.182137 7.305868 5.286761 4.844214 26 C 9.119993 9.130663 2.510379 10.485502 10.497983 27 C 8.066274 7.523134 2.483067 9.373293 8.901622 28 C 10.307850 10.118173 3.780685 11.666206 11.498527 29 C 9.384176 8.687931 3.762728 10.673076 10.054908 30 C 10.427968 9.922272 4.269927 11.753240 11.299919 31 C 11.775236 11.141325 5.705403 13.085547 12.508585 32 H 2.753705 3.842850 4.310542 3.980996 4.812567 33 H 4.137417 4.473399 3.607822 5.461303 5.725705 34 H 2.924685 4.164681 4.682046 4.205563 5.163171 35 H 4.574985 3.832642 4.105480 5.597492 4.991551 36 H 3.392019 2.997362 5.355277 4.177797 3.849482 37 H 4.569209 4.624479 4.322831 5.536291 5.579585 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638281 7.077417 4.050056 5.152034 43 H 7.568295 8.314301 2.211831 8.912770 9.570699 44 H 5.558714 4.721631 8.034107 6.054355 5.274926 45 H 9.259390 9.532732 2.740655 10.625308 10.872732 46 H 7.287512 6.551005 2.670796 8.552474 7.921236 47 H 11.248262 11.153819 4.655688 12.614229 12.531879 48 H 9.708716 8.758029 4.630040 10.943845 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829252 2.538728 9.780060 0.000000 25 C 2.089990 7.711097 5.337759 8.006599 0.000000 26 C 8.953576 3.033743 11.087589 1.400236 9.207904 27 C 7.896485 3.763316 9.716028 1.400044 7.711867 28 C 9.981724 4.413860 12.185013 2.421472 10.024054 29 C 9.042062 4.946631 10.945728 2.421408 8.664193 30 C 10.022821 5.209764 12.122484 2.794416 9.778672 31 C 11.253602 6.621349 13.393871 4.229915 10.857527 32 H 4.831873 4.222487 4.841599 5.693525 5.970051 33 H 3.241121 3.836210 6.112126 4.600676 3.883501 34 H 2.645704 4.504001 5.151885 5.938402 4.135604 35 H 6.340306 4.877273 5.743002 4.911798 6.511197 36 H 6.021308 5.792502 4.343434 6.409701 6.494503 37 H 6.910460 4.659528 5.958469 5.393192 7.551616 38 H 3.708022 5.652606 5.092815 5.579103 3.189905 39 H 4.607737 7.257092 3.370056 7.384759 4.200478 40 H 4.708908 8.511653 2.161045 9.969465 6.012572 41 H 5.595789 9.416790 2.143682 9.809145 5.324044 42 H 1.080353 6.922717 4.875023 8.198041 3.149385 43 H 7.616024 1.079835 9.810051 2.943346 8.514832 44 H 3.134032 8.550240 5.900666 8.599073 1.080329 45 H 9.170591 2.746969 11.342240 2.161771 9.649696 46 H 7.207753 4.023319 8.800276 2.145806 6.904807 47 H 10.881954 5.078145 13.181353 3.404476 10.986248 48 H 9.309505 5.884899 11.086384 3.404585 8.693361 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389467 33 H 5.741845 4.807026 6.813697 6.044037 6.944259 34 H 7.004606 6.341898 8.210339 7.650900 8.496045 35 H 6.206985 4.750938 7.156706 5.931174 7.039597 36 H 7.668292 6.413801 8.735323 7.651670 8.729704 37 H 6.494822 5.649377 7.607940 6.895988 7.784593 38 H 6.938042 5.164338 7.776955 6.238488 7.474515 39 H 8.777685 6.964126 9.657513 8.036334 9.329510 40 H 11.147363 10.200554 12.376780 11.527551 12.552398 41 H 11.190843 9.444741 12.118787 10.519541 11.815031 42 H 9.254215 8.431670 10.364953 9.635248 10.539024 43 H 2.931803 4.299626 4.260700 5.300775 5.285365 44 H 9.803779 8.154051 10.512487 8.986996 10.140300 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257883 3.317150 0.000000 34 H 9.859936 2.596394 1.778836 0.000000 35 H 8.288825 3.058564 4.272302 4.725598 0.000000 36 H 10.016844 2.494692 4.740901 4.534351 1.776170 37 H 9.103444 2.476313 4.895685 4.856779 1.774556 38 H 8.640452 4.034845 2.565181 3.477635 3.474083 39 H 10.479690 4.295671 4.508390 4.620574 3.509667 40 H 13.911371 4.513896 6.141293 4.680248 6.475778 41 H 12.960237 5.787044 6.573647 6.163895 5.544898 42 H 11.818293 4.753979 3.635545 2.542193 6.738445 43 H 6.625757 5.158462 4.667457 5.278380 5.935431 44 H 11.123696 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831615 6.000111 7.059239 6.641273 46 H 4.599205 5.581956 4.261023 5.806769 3.945540 47 H 2.674588 8.949794 7.729733 9.069287 8.158031 48 H 2.675619 8.054466 6.494023 8.154231 6.175033 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131723 4.675446 2.403590 0.000000 40 H 4.990401 6.194778 6.024044 4.948079 0.000000 41 H 4.508953 6.276574 4.742866 2.495743 4.297129 42 H 6.247714 7.042047 4.524317 5.262446 4.303729 43 H 6.831706 5.626774 6.640866 8.315176 9.350491 44 H 7.181757 8.308142 3.714359 4.576924 6.810727 45 H 7.950979 6.659808 7.492084 9.290215 11.199499 46 H 5.617929 5.090134 4.205266 5.936277 9.431952 47 H 9.705035 8.495815 8.823674 10.718792 13.287658 48 H 7.919641 7.341668 6.292770 8.001156 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459960 7.592923 0.000000 44 H 5.556151 4.165025 9.356900 0.000000 45 H 11.634945 9.349093 2.297761 10.327144 0.000000 46 H 8.420655 7.811936 4.764488 7.317437 4.293870 47 H 13.172281 11.218707 4.718797 11.484636 2.456188 48 H 10.454773 9.996491 6.316753 8.892911 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625020977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203580421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000367 -0.000002700 -0.000001774 2 9 0.000000245 -0.000001793 -0.000000436 3 9 -0.000000192 0.000001459 0.000000102 4 8 -0.000000165 0.000001308 0.000000451 5 7 0.000000192 -0.000000696 0.000002379 6 7 0.000000115 -0.000000186 -0.000001194 7 7 -0.000000198 0.000000342 0.000003123 8 7 0.000000107 -0.000000590 0.000004217 9 7 -0.000000242 0.000001644 -0.000000070 10 6 -0.000000001 0.000000125 0.000000082 11 6 0.000000030 -0.000000284 -0.000001429 12 6 0.000000127 -0.000001016 0.000001130 13 6 -0.000000054 0.000000489 0.000000059 14 6 -0.000000131 0.000000896 -0.000002407 15 6 0.000000022 -0.000001007 -0.000001370 16 6 0.000000065 -0.000000506 -0.000000078 17 6 -0.000000263 0.000001790 0.000000273 18 6 0.000000232 -0.000001122 -0.000001226 19 6 -0.000000008 -0.000000181 -0.000000195 20 6 -0.000000297 0.000002134 0.000000341 21 6 0.000000241 -0.000001377 0.000003195 22 6 0.000000339 -0.000002518 -0.000001669 23 6 -0.000000142 0.000001139 0.000000066 24 6 0.000000019 -0.000000583 -0.000001069 25 6 0.000000077 0.000000431 0.000004185 26 6 0.000000082 -0.000001265 -0.000001392 27 6 -0.000000100 0.000000663 -0.000000393 28 6 0.000000083 -0.000000740 -0.000001033 29 6 -0.000000243 0.000001299 -0.000000267 30 6 -0.000000106 0.000000572 -0.000000531 31 6 -0.000000052 0.000001166 -0.000000329 32 1 0.000000125 -0.000001105 -0.000001724 33 1 0.000000164 -0.000001150 0.000001231 34 1 0.000000278 -0.000002019 0.000000773 35 1 -0.000000239 0.000001688 -0.000002112 36 1 -0.000000203 0.000001337 -0.000002428 37 1 -0.000000092 0.000000543 -0.000003450 38 1 -0.000000170 0.000001382 0.000001439 39 1 -0.000000351 0.000002565 0.000000492 40 1 0.000000134 -0.000000984 -0.000000352 41 1 -0.000000423 0.000003185 0.000000524 42 1 0.000000318 -0.000002266 0.000002800 43 1 0.000000422 -0.000003352 -0.000001688 44 1 -0.000000148 0.000001227 0.000004970 45 1 0.000000313 -0.000002275 -0.000001805 46 1 -0.000000165 0.000001292 -0.000000256 47 1 0.000000182 -0.000001274 -0.000001351 48 1 -0.000000296 0.000002316 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001365 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 0.000000051 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 57 65 95 101 102 120 149 Trust test= 0.00D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00110 0.00243 0.00316 0.00407 0.00475 Eigenvalues --- 0.00620 0.00978 0.01103 0.01514 0.01673 Eigenvalues --- 0.01720 0.01853 0.01945 0.02039 0.02056 Eigenvalues --- 0.02102 0.02152 0.02165 0.02185 0.02198 Eigenvalues --- 0.02209 0.02218 0.02234 0.02242 0.02261 Eigenvalues --- 0.02277 0.02283 0.02321 0.02373 0.02471 Eigenvalues --- 0.02530 0.02777 0.02802 0.03922 0.04228 Eigenvalues --- 0.04998 0.05149 0.05550 0.05576 0.05644 Eigenvalues --- 0.05687 0.05936 0.06477 0.06671 0.07167 Eigenvalues --- 0.07902 0.08186 0.08378 0.09291 0.11992 Eigenvalues --- 0.13313 0.13806 0.15043 0.15405 0.15657 Eigenvalues --- 0.15901 0.15983 0.15987 0.16004 0.16006 Eigenvalues --- 0.16012 0.16053 0.16119 0.16359 0.16517 Eigenvalues --- 0.17726 0.19014 0.19571 0.21268 0.21826 Eigenvalues --- 0.22174 0.22565 0.22777 0.23078 0.23715 Eigenvalues --- 0.24184 0.24302 0.24417 0.24828 0.24969 Eigenvalues --- 0.25168 0.25515 0.25850 0.26357 0.27302 Eigenvalues --- 0.27869 0.29419 0.29638 0.31521 0.32362 Eigenvalues --- 0.32437 0.33313 0.33694 0.34361 0.34492 Eigenvalues --- 0.34620 0.34650 0.34801 0.35014 0.35214 Eigenvalues --- 0.35371 0.35502 0.35562 0.35599 0.35668 Eigenvalues --- 0.35707 0.35784 0.36003 0.36048 0.36351 Eigenvalues --- 0.37283 0.39219 0.41904 0.42124 0.42646 Eigenvalues --- 0.43057 0.43640 0.44577 0.45600 0.45786 Eigenvalues --- 0.46252 0.46641 0.47291 0.47699 0.47860 Eigenvalues --- 0.48192 0.48617 0.49213 0.50858 0.51735 Eigenvalues --- 0.52462 0.53685 0.55143 0.55705 0.61125 Eigenvalues --- 0.63546 0.67386 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.54233444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26269 0.73731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 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3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 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 0.000011 0.000004 NO Predicted change in Energy=-7.951231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710365 2.595246 2 9 0 -3.549833 -0.978243 1.772326 3 9 0 -6.993186 -0.951994 -1.392032 4 8 0 -0.814881 0.230098 -1.271348 5 7 0 -2.110095 2.017347 0.699237 6 7 0 1.553247 -1.056715 0.251090 7 7 0 -1.842811 2.724437 -0.423186 8 7 0 -3.649911 3.570799 0.627750 9 7 0 8.624532 1.004043 -1.667012 10 6 0 -1.512281 -0.225101 -0.138766 11 6 0 -0.879976 -1.585524 0.283925 12 6 0 -1.358422 0.815101 0.998556 13 6 0 -2.998292 -0.432519 -0.467527 14 6 0 -0.817005 -2.562796 -0.894347 15 6 0 0.486858 -1.414910 0.895934 16 6 0 -3.943199 -0.794316 0.490852 17 6 0 -3.470596 -0.256778 -1.768119 18 6 0 2.655282 -0.988001 1.077173 19 6 0 -5.286950 -0.974744 0.214107 20 6 0 -4.810336 -0.427856 -2.099009 21 6 0 -3.193768 2.528159 1.301892 22 6 0 2.412470 -1.306166 2.384746 23 6 0 -5.696817 -0.783855 -1.096141 24 6 0 3.949628 -0.574729 0.501322 25 6 0 -2.793038 3.643552 -0.419554 26 6 0 5.148110 -0.723128 1.210039 27 6 0 3.983978 -0.018753 -0.783136 28 6 0 6.352223 -0.316809 0.657992 29 6 0 5.183014 0.389034 -1.346145 30 6 0 6.372913 0.242781 -0.624790 31 6 0 7.618187 0.663623 -1.201717 32 1 0 -1.534004 -2.002962 1.054631 33 1 0 -0.303016 1.077059 1.095204 34 1 0 -1.721727 0.427233 1.949161 35 1 0 -0.154821 -2.176443 -1.669808 36 1 0 -1.811702 -2.712812 -1.320760 37 1 0 -0.436257 -3.529568 -0.556750 38 1 0 -1.005257 1.178560 -1.369893 39 1 0 -2.756052 0.014983 -2.535250 40 1 0 -5.984593 -1.252079 0.993852 41 1 0 -5.164899 -0.289038 -3.112968 42 1 0 -3.601837 2.117713 2.214129 43 1 0 3.096825 -1.312822 3.220005 44 1 0 -2.862557 4.390564 -1.196889 45 1 0 5.149722 -1.170933 2.197662 46 1 0 3.056690 0.090719 -1.332886 47 1 0 7.276200 -0.436328 1.212114 48 1 0 5.201979 0.821300 -2.340141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603201 4.266615 6.291530 0.000000 5 N 5.071079 3.492553 6.085636 2.958892 0.000000 6 N 2.560267 5.325574 8.703581 3.095438 4.803203 7 N 5.961702 4.630771 6.401653 2.828028 1.353237 8 N 7.154731 4.691893 5.976007 4.775380 2.188460 9 N 9.349834 12.805220 15.742134 9.479349 11.038937 10 C 3.851541 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370363 2.391568 3.829668 12 C 3.661427 2.935487 6.370878 2.406269 1.449137 13 C 5.012199 2.370433 4.133248 2.419189 2.855184 14 C 3.922256 4.134042 6.402154 2.818225 5.018895 15 C 1.745966 4.153748 7.835824 3.016238 4.308508 16 C 5.231402 1.353050 3.587831 3.733784 3.362907 17 C 6.247536 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243941 9.959478 4.363640 5.646571 19 C 6.538400 2.333588 2.343382 4.863911 4.390942 20 C 7.394975 4.108410 2.353587 4.132987 4.593528 21 C 5.937442 3.555692 5.814143 4.190675 1.341071 22 C 1.716224 6.002638 10.141787 5.113016 5.860058 23 C 7.493170 3.588235 1.340296 4.989198 4.892310 24 C 3.982660 7.617099 11.111809 5.146908 6.593806 25 C 7.096641 5.170886 6.301269 4.036128 2.088695 26 C 4.708263 8.719832 12.419107 6.528644 7.775131 27 C 4.968185 8.013072 11.033577 4.830044 6.594002 28 C 6.082094 9.986489 13.516878 7.442368 8.778429 29 C 6.286815 9.373203 12.249910 6.000466 7.747543 30 C 6.761083 10.280951 13.441307 7.216826 8.767186 31 C 8.192487 11.673275 14.701655 8.444491 10.004282 32 H 2.777003 2.372489 6.073990 3.303615 4.076894 33 H 3.338460 3.901869 7.420362 2.565135 2.075203 34 H 3.336930 2.312706 6.391722 3.351554 2.059515 35 H 4.386445 4.980972 6.952673 2.527032 5.198398 36 H 4.789848 3.949306 5.472964 3.107541 5.152071 37 H 3.830208 4.650615 7.094709 3.845659 5.928533 38 H 5.213137 4.582599 6.355709 0.972386 2.491090 39 H 6.453401 4.491303 4.493917 2.326342 3.858579 40 H 6.945153 2.570810 2.607633 5.835572 5.078157 41 H 8.347631 5.191295 2.596876 4.752234 5.402236 42 H 5.814326 3.127753 5.824838 4.845489 2.128442 43 H 2.453391 6.810712 11.099973 6.152586 6.675052 44 H 8.044193 6.173547 6.755968 4.637672 3.129481 45 H 4.442693 8.712078 12.664283 7.040839 8.069408 46 H 4.894767 7.377748 10.103996 3.874568 5.876826 47 H 6.784173 10.854055 14.514230 8.489835 9.715251 48 H 7.107572 9.835902 12.359835 6.139580 8.008419 6 7 8 9 10 6 N 0.000000 7 N 5.126887 0.000000 8 N 6.973422 2.255306 0.000000 9 N 7.611104 10.680455 12.748181 0.000000 10 C 3.200161 2.981596 4.423332 10.324791 0.000000 11 C 2.490239 4.472451 5.863312 10.042294 1.558599 12 C 3.541217 2.429310 3.603095 10.334424 1.548933 13 C 4.650004 3.362064 4.201285 11.772532 1.536012 14 C 3.032886 5.406395 6.925542 10.122350 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507926 4.198656 4.377098 12.877822 2.574837 17 C 5.473216 3.653240 4.519147 12.161086 2.547703 18 C 1.378992 6.022135 7.793594 6.865182 4.407847 19 C 6.840788 5.094328 4.849017 14.176866 3.864533 20 C 6.812754 4.642363 4.977052 13.517863 3.841982 21 C 6.040667 2.199887 1.322737 12.280453 3.533176 22 C 2.313651 6.499051 7.976484 7.768109 4.789624 23 C 7.379221 5.254935 5.111227 14.443805 4.328870 24 C 2.457147 6.729901 8.657621 5.389704 5.510391 25 C 6.436805 1.322013 1.355127 11.784908 4.084808 26 C 3.735493 7.964051 9.807245 4.831774 6.813818 27 C 2.838211 6.450282 8.552880 4.833434 5.537749 28 C 4.872700 8.807764 10.731128 3.509085 7.905293 29 C 4.220967 7.461111 9.593772 3.510732 6.830952 30 C 5.068041 8.584718 10.634922 2.595290 7.914002 31 C 6.469445 9.714091 11.780011 1.159790 9.234996 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951479 2.718517 4.199877 9.345388 2.163476 34 H 3.976305 3.304518 3.917401 10.975176 2.197464 35 H 2.803771 5.331229 7.108110 9.337694 2.827459 36 H 4.066479 5.510924 6.830774 11.083766 2.770464 37 H 3.275016 6.411615 7.883263 10.192359 3.500292 38 H 3.764304 1.996869 4.087491 9.635952 1.934687 39 H 5.242354 3.554710 4.842250 11.456429 2.710671 40 H 7.576865 5.913969 5.370747 15.019880 4.726423 41 H 7.552463 5.229936 5.584488 13.925202 4.710794 42 H 6.364386 3.227649 2.151829 12.875854 3.923154 43 H 3.355992 7.346585 8.722844 7.733455 5.805889 44 H 7.160224 2.101066 2.149709 11.985105 4.924148 45 H 4.091067 8.422486 10.118409 5.633873 7.122906 46 H 2.466967 5.636411 7.805995 5.652138 4.732986 47 H 5.836150 9.788821 11.652401 3.490276 8.894206 48 H 4.853315 7.544913 9.732630 3.492902 7.142989 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849595 4.491618 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400816 5.887067 4.292278 2.217468 19 C 4.449646 4.387738 2.448794 4.871447 5.830566 20 C 4.739863 4.801621 2.438290 4.685709 6.164757 21 C 4.828279 2.528849 3.454659 6.032437 5.409215 22 C 3.915571 4.543229 6.178598 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197876 6.527207 24 C 4.939033 5.509471 7.016587 5.349869 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159483 6.689233 8.322412 6.587520 4.722763 27 C 5.220291 5.693064 7.001636 5.434516 4.122909 28 C 7.352161 7.800721 9.418721 7.671509 5.972014 29 C 6.581478 6.962007 8.269261 6.702063 5.507723 30 C 7.534777 7.920628 9.396821 7.722619 6.301284 31 C 8.915412 9.243574 10.698140 9.036411 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744585 1.089074 2.865166 4.224256 3.062781 35 H 2.166127 4.185470 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776153 3.753194 39 H 3.745535 3.883470 2.129417 3.619034 4.932959 40 H 5.164523 5.067022 3.424223 5.655726 6.474240 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984795 2.864843 3.749564 6.270971 5.561879 43 H 4.950746 5.414067 7.177972 5.814499 3.496235 44 H 6.468158 4.457167 4.879808 7.254311 7.021540 45 H 6.339680 6.909279 8.604570 6.862918 4.847301 46 H 4.573970 5.045152 6.138846 4.715821 3.720026 47 H 8.288872 8.727450 10.410879 8.628964 6.866787 48 H 7.047603 7.361100 8.504304 7.054828 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793877 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154211 6.828270 4.223152 4.787216 22 C 6.651568 7.277223 1.367455 8.006410 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766028 1.475713 9.249697 9.138943 25 C 4.674011 4.182139 7.305865 5.286755 4.844215 26 C 9.119989 9.130663 2.510379 10.485499 10.497982 27 C 8.066268 7.523133 2.483067 9.373288 8.901620 28 C 10.307844 10.118171 3.780685 11.666202 11.498526 29 C 9.384169 8.687928 3.762728 10.673070 10.054907 30 C 10.427962 9.922269 4.269927 11.753235 11.299917 31 C 11.775229 11.141322 5.705403 13.085541 12.508583 32 H 2.753705 3.842846 4.310542 3.980994 4.812562 33 H 4.137417 4.473399 3.607814 5.461303 5.725705 34 H 2.924686 4.164683 4.682036 4.205564 5.163174 35 H 4.574990 3.832642 4.105482 5.597497 4.991552 36 H 3.392027 2.997360 5.355278 4.177805 3.849481 37 H 4.569214 4.624477 4.322833 5.536296 5.579583 38 H 3.998264 2.880395 4.907308 5.047641 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400900 4.638289 7.077406 4.050060 5.152043 43 H 7.568294 8.314303 2.211832 8.912767 9.570699 44 H 5.558708 4.721631 8.034106 6.054348 5.274925 45 H 9.259388 9.532733 2.740655 10.625306 10.872733 46 H 7.287506 6.551003 2.670796 8.552469 7.921234 47 H 11.248257 11.153818 4.655688 12.614225 12.531878 48 H 9.708708 8.758026 4.630040 10.943839 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794294 8.840245 0.000000 24 C 7.829237 2.538728 9.780058 0.000000 25 C 2.089991 7.711104 5.337756 8.006589 0.000000 26 C 8.953560 3.033743 11.087588 1.400235 9.207894 27 C 7.896464 3.763316 9.716026 1.400044 7.711850 28 C 9.981703 4.413860 12.185011 2.421472 10.024039 29 C 9.042037 4.946632 10.945725 2.421408 8.664171 30 C 10.022796 5.209765 12.122481 2.794416 9.778651 31 C 11.253574 6.621350 13.393868 4.229915 10.857503 32 H 4.831874 4.222486 4.841596 5.693525 5.970051 33 H 3.241120 3.836215 6.112126 4.600661 3.883502 34 H 2.645704 4.503998 5.151887 5.938387 4.135604 35 H 6.340306 4.877271 5.743006 4.911802 6.511196 36 H 6.021311 5.792500 4.343438 6.409704 6.494502 37 H 6.910461 4.659524 5.958471 5.393197 7.551615 38 H 3.708023 5.652614 5.092814 5.579100 3.189904 39 H 4.607744 7.257094 3.370056 7.384760 4.200482 40 H 4.708905 8.511650 2.161045 9.969460 6.012565 41 H 5.595797 9.416791 2.143682 9.809145 5.324047 42 H 1.080353 6.922713 4.875031 8.198023 3.149385 43 H 7.616027 1.079835 9.810050 2.943347 8.514842 44 H 3.134033 8.550249 5.900661 8.599066 1.080329 45 H 9.170579 2.746969 11.342239 2.161771 9.649691 46 H 7.207732 4.023319 8.800273 2.145806 6.904789 47 H 10.881934 5.078145 13.181350 3.404476 10.986233 48 H 9.309476 5.884899 11.086380 3.404585 8.693334 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741832 4.807004 6.813679 6.044012 6.944237 34 H 7.004591 6.341879 8.210322 7.650879 8.496025 35 H 6.206989 4.750944 7.156711 5.931181 7.039603 36 H 7.668296 6.413805 8.735328 7.651675 8.729709 37 H 6.494829 5.649385 7.607948 6.895998 7.784603 38 H 6.938040 5.164331 7.776950 6.238478 7.474507 39 H 8.777686 6.964126 9.657513 8.036333 9.329510 40 H 11.147359 10.200548 12.376775 11.527544 12.552393 41 H 11.190844 9.444741 12.118788 10.519541 11.815032 42 H 9.254197 8.431648 10.364930 9.635221 10.538998 43 H 2.931804 4.299627 4.260701 5.300776 5.285366 44 H 9.803772 8.154037 10.512474 8.986975 10.140281 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257859 3.317153 0.000000 34 H 9.859914 2.596396 1.778836 0.000000 35 H 8.288832 3.058563 4.272298 4.725597 0.000000 36 H 10.016850 2.494692 4.740901 4.534354 1.776170 37 H 9.103455 2.476313 4.895684 4.856779 1.774556 38 H 8.640442 4.034845 2.565180 3.477635 3.474081 39 H 10.479689 4.295666 4.508391 4.620576 3.509664 40 H 13.911365 4.513896 6.141293 4.680249 6.475784 41 H 12.960237 5.787039 6.573648 6.163898 5.544898 42 H 11.818263 4.753980 3.635544 2.542193 6.738447 43 H 6.625758 5.158461 4.667465 5.278379 5.935429 44 H 11.123674 6.907356 4.773286 5.187207 7.119064 45 H 4.584178 6.831617 6.000103 7.059228 6.641277 46 H 4.599205 5.581954 4.260999 5.806750 3.945547 47 H 2.674588 8.949796 7.729717 9.069271 8.158036 48 H 2.675619 8.054465 6.493996 8.154208 6.175040 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131716 4.675441 2.403592 0.000000 40 H 4.990410 6.194785 6.024042 4.948079 0.000000 41 H 4.508949 6.276571 4.742867 2.495743 4.297129 42 H 6.247719 7.042049 4.524318 5.262454 4.303731 43 H 6.831703 5.626768 6.640876 8.315179 9.350487 44 H 7.181754 8.308141 3.714359 4.576927 6.810718 45 H 7.950982 6.659813 7.492085 9.290217 11.199497 46 H 5.617933 5.090141 4.205256 5.936277 9.431946 47 H 9.705040 8.495823 8.823670 10.718792 13.287653 48 H 7.919647 7.341678 6.292757 8.001154 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050915 0.000000 43 H 10.459961 7.592920 0.000000 44 H 5.556151 4.165025 9.356912 0.000000 45 H 11.634946 9.349078 2.297761 10.327141 0.000000 46 H 8.420655 7.811914 4.764489 7.317421 4.293870 47 H 13.172281 11.218684 4.718797 11.484623 2.456188 48 H 10.454773 9.996462 6.316754 8.892885 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628687447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207246851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000308 -0.000002615 -0.000001763 2 9 0.000000232 -0.000001839 -0.000000424 3 9 -0.000000197 0.000001424 0.000000083 4 8 -0.000000146 0.000001231 0.000000427 5 7 0.000000028 -0.000000781 0.000002477 6 7 -0.000000020 -0.000000437 -0.000001234 7 7 0.000000188 0.000000525 0.000003182 8 7 0.000000101 -0.000000705 0.000004288 9 7 -0.000000177 0.000001587 -0.000000088 10 6 -0.000000016 0.000000154 0.000000084 11 6 0.000000036 -0.000000345 -0.000001375 12 6 0.000000185 -0.000001049 0.000001096 13 6 -0.000000099 0.000000465 0.000000029 14 6 -0.000000144 0.000000868 -0.000002453 15 6 0.000000184 -0.000000876 -0.000001421 16 6 0.000000067 -0.000000496 -0.000000184 17 6 -0.000000238 0.000001840 0.000000351 18 6 0.000000042 -0.000001167 -0.000001350 19 6 0.000000082 -0.000000246 -0.000000144 20 6 -0.000000301 0.000002177 0.000000323 21 6 0.000000164 -0.000001301 0.000003031 22 6 0.000000323 -0.000002431 -0.000001444 23 6 -0.000000157 0.000001147 0.000000077 24 6 0.000000127 -0.000000534 -0.000000996 25 6 -0.000000151 0.000000404 0.000004275 26 6 0.000000279 -0.000001290 -0.000001317 27 6 -0.000000100 0.000000826 -0.000000613 28 6 0.000000073 -0.000000722 -0.000001155 29 6 -0.000000082 0.000001278 -0.000000177 30 6 -0.000000015 0.000000587 -0.000000601 31 6 -0.000000379 0.000001107 -0.000000206 32 1 0.000000155 -0.000001077 -0.000001747 33 1 0.000000159 -0.000001136 0.000001253 34 1 0.000000269 -0.000002003 0.000000762 35 1 -0.000000245 0.000001680 -0.000002103 36 1 -0.000000180 0.000001344 -0.000002415 37 1 -0.000000109 0.000000557 -0.000003452 38 1 -0.000000188 0.000001397 0.000001443 39 1 -0.000000340 0.000002621 0.000000511 40 1 0.000000135 -0.000001032 -0.000000354 41 1 -0.000000445 0.000003213 0.000000505 42 1 0.000000312 -0.000002245 0.000002695 43 1 0.000000464 -0.000003314 -0.000001670 44 1 -0.000000109 0.000001220 0.000004991 45 1 0.000000286 -0.000002299 -0.000001812 46 1 -0.000000184 0.000001307 -0.000000235 47 1 0.000000153 -0.000001318 -0.000001354 48 1 -0.000000332 0.000002300 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000077 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 55 57 65 95 101 102 120 150 DE= -3.91D-11 DEPred=-7.95D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00142 0.00267 0.00336 0.00418 0.00487 Eigenvalues --- 0.00603 0.00973 0.01161 0.01514 0.01696 Eigenvalues --- 0.01741 0.01882 0.01999 0.02052 0.02072 Eigenvalues --- 0.02106 0.02153 0.02170 0.02187 0.02204 Eigenvalues --- 0.02215 0.02222 0.02234 0.02246 0.02262 Eigenvalues --- 0.02277 0.02283 0.02330 0.02435 0.02474 Eigenvalues --- 0.02540 0.02814 0.02931 0.03920 0.04265 Eigenvalues --- 0.05005 0.05169 0.05564 0.05602 0.05686 Eigenvalues --- 0.05694 0.05948 0.06493 0.07107 0.07161 Eigenvalues --- 0.07932 0.08252 0.08438 0.09295 0.12360 Eigenvalues --- 0.13355 0.14156 0.15052 0.15422 0.15705 Eigenvalues --- 0.15920 0.15983 0.15989 0.16005 0.16008 Eigenvalues --- 0.16024 0.16055 0.16122 0.16381 0.16672 Eigenvalues --- 0.17775 0.19122 0.20863 0.21248 0.21840 Eigenvalues --- 0.22277 0.22621 0.22797 0.23127 0.23790 Eigenvalues --- 0.24210 0.24405 0.24522 0.24842 0.24971 Eigenvalues --- 0.25172 0.25510 0.25937 0.26476 0.27374 Eigenvalues --- 0.27960 0.29490 0.29844 0.31548 0.32344 Eigenvalues --- 0.32692 0.33432 0.33775 0.34381 0.34513 Eigenvalues --- 0.34646 0.34651 0.34815 0.35168 0.35254 Eigenvalues --- 0.35396 0.35503 0.35565 0.35606 0.35674 Eigenvalues --- 0.35707 0.35812 0.36010 0.36075 0.36402 Eigenvalues --- 0.37213 0.39275 0.41924 0.42159 0.42645 Eigenvalues --- 0.43007 0.43669 0.44701 0.45778 0.46101 Eigenvalues --- 0.46572 0.46679 0.47353 0.47697 0.47876 Eigenvalues --- 0.48197 0.48879 0.49248 0.50927 0.51600 Eigenvalues --- 0.52514 0.53703 0.55157 0.55753 0.61260 Eigenvalues --- 0.63531 0.67461 1.28328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.46102051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41906924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010784 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92538 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 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0.00000 0.00000 0.00000 3.13330 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000644 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-7.675823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710250 2.595259 2 9 0 -3.549851 -0.978332 1.772292 3 9 0 -6.993158 -0.952021 -1.392115 4 8 0 -0.814876 0.230176 -1.271294 5 7 0 -2.110163 2.017346 0.699312 6 7 0 1.553268 -1.056711 0.251077 7 7 0 -1.842867 2.724473 -0.423085 8 7 0 -3.650024 3.570754 0.627822 9 7 0 8.624591 1.003883 -1.667072 10 6 0 -1.512288 -0.225068 -0.138738 11 6 0 -0.879962 -1.585492 0.283926 12 6 0 -1.358471 0.815108 0.998614 13 6 0 -2.998288 -0.432506 -0.467530 14 6 0 -0.816987 -2.562740 -0.894366 15 6 0 0.486873 -1.414868 0.895931 16 6 0 -3.943201 -0.794362 0.490819 17 6 0 -3.470577 -0.256717 -1.768121 18 6 0 2.655300 -0.987965 1.077164 19 6 0 -5.286946 -0.974807 0.214048 20 6 0 -4.810309 -0.427808 -2.099038 21 6 0 -3.193869 2.528110 1.301950 22 6 0 2.412476 -1.306068 2.384750 23 6 0 -5.696797 -0.783870 -1.096197 24 6 0 3.949655 -0.574735 0.501303 25 6 0 -2.793124 3.643557 -0.419456 26 6 0 5.148117 -0.723013 1.210078 27 6 0 3.984035 -0.018922 -0.783225 28 6 0 6.352238 -0.316734 0.658020 29 6 0 5.183080 0.388821 -1.346247 30 6 0 6.372958 0.242692 -0.624832 31 6 0 7.618241 0.663494 -1.201768 32 1 0 -1.533980 -2.002953 1.054627 33 1 0 -0.303071 1.077087 1.095285 34 1 0 -1.721782 0.427212 1.949205 35 1 0 -0.154818 -2.176362 -1.669827 36 1 0 -1.811686 -2.712763 -1.320771 37 1 0 -0.436220 -3.529512 -0.556793 38 1 0 -1.005266 1.178638 -1.369815 39 1 0 -2.756029 0.015092 -2.535232 40 1 0 -5.984593 -1.252189 0.993771 41 1 0 -5.164860 -0.288953 -3.112996 42 1 0 -3.601950 2.117629 2.214166 43 1 0 3.096826 -1.312698 3.220014 44 1 0 -2.862643 4.390587 -1.196775 45 1 0 5.149708 -1.170686 2.197761 46 1 0 3.056763 0.090458 -1.333021 47 1 0 7.276198 -0.436155 1.212191 48 1 0 5.202068 0.820959 -2.340298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749422 4.676594 0.000000 4 O 4.603150 4.266614 6.291530 0.000000 5 N 5.071011 3.492575 6.085627 2.958891 0.000000 6 N 2.560267 5.325604 8.703587 3.095448 4.803277 7 N 5.961623 4.630793 6.401650 2.828027 1.353237 8 N 7.154668 4.691911 5.975967 4.775370 2.188460 9 N 9.349834 12.805290 15.742149 9.479389 11.039105 10 C 3.851504 2.893286 5.669158 1.405815 2.467429 11 C 2.835541 3.116438 6.370367 2.391568 3.829672 12 C 3.661362 2.935499 6.370874 2.406268 1.449137 13 C 5.012182 2.370433 4.133248 2.419188 2.855182 14 C 3.922291 4.134000 6.402129 2.818237 5.018894 15 C 1.745967 4.153758 7.835831 3.016221 4.308520 16 C 5.231397 1.353049 3.587831 3.733784 3.362916 17 C 6.247523 3.614075 3.610181 2.745296 3.620818 18 C 2.535069 6.243972 9.959487 4.363628 5.646619 19 C 6.538406 2.333589 2.343382 4.863911 4.390946 20 C 7.394972 4.108410 2.353587 4.132987 4.593510 21 C 5.937384 3.555711 5.814112 4.190667 1.341071 22 C 1.716224 6.002654 10.141796 5.112975 5.860038 23 C 7.493174 3.588235 1.340296 4.989198 4.892301 24 C 3.982660 7.617144 11.111819 5.146916 6.593897 25 C 7.096567 5.170905 6.301245 4.036119 2.088694 26 C 4.708258 8.719857 12.419115 6.528634 7.775157 27 C 4.968192 8.013150 11.033594 4.830095 6.594206 28 C 6.082090 9.986525 13.516887 7.442372 8.778489 29 C 6.286821 9.373285 12.249928 6.000522 7.747761 30 C 6.761084 10.281013 13.441321 7.216857 8.767331 31 C 8.192488 11.673341 14.701670 8.444529 10.004442 32 H 2.777006 2.372472 6.074013 3.303617 4.076891 33 H 3.338375 3.901879 7.420357 2.565132 2.075202 34 H 3.336879 2.312723 6.391722 3.351554 2.059514 35 H 4.386480 4.980935 6.952628 2.527041 5.198402 36 H 4.789875 3.949241 5.472929 3.107566 5.152063 37 H 3.830271 4.650575 7.094693 3.845666 5.928534 38 H 5.213071 4.582605 6.355711 0.972386 2.491087 39 H 6.453384 4.491303 4.493917 2.326343 3.858554 40 H 6.945163 2.570810 2.607634 5.835572 5.078167 41 H 8.347628 5.191294 2.596876 4.752233 5.402212 42 H 5.814279 3.127769 5.824801 4.845481 2.128442 43 H 2.453389 6.810728 11.099982 6.152538 6.675018 44 H 8.044115 6.173565 6.755944 4.637663 3.129480 45 H 4.442684 8.712081 12.664290 7.040812 8.069364 46 H 4.894781 7.377847 10.104018 3.874652 5.877109 47 H 6.784165 10.854078 14.514237 8.489829 9.715271 48 H 7.107581 9.836002 12.359857 6.139659 8.008701 6 7 8 9 10 6 N 0.000000 7 N 5.126946 0.000000 8 N 6.973494 2.255308 0.000000 9 N 7.611108 10.680619 12.748394 0.000000 10 C 3.200190 2.981598 4.423324 10.324846 0.000000 11 C 2.490239 4.472454 5.863308 10.042300 1.558600 12 C 3.541291 2.429309 3.603094 10.334556 1.548934 13 C 4.650020 3.362066 4.201267 11.772571 1.536011 14 C 3.032865 5.406399 6.925525 10.122316 2.553258 15 C 1.296654 4.929669 6.483998 8.868022 2.546136 16 C 5.507946 4.198669 4.377095 12.877872 2.574835 17 C 5.473223 3.653226 4.519101 12.161103 2.547703 18 C 1.378992 6.022163 7.793647 6.865183 4.407859 19 C 6.840804 5.094339 4.849004 14.176907 3.864532 20 C 6.812758 4.642349 4.976999 13.517872 3.841981 21 C 6.040743 2.199888 1.322736 12.280650 3.533169 22 C 2.313651 6.499011 7.976472 7.768109 4.789606 23 C 7.379230 5.254934 5.111190 14.443827 4.328869 24 C 2.457150 6.729976 8.657725 5.389705 5.510421 25 C 6.436867 1.322013 1.355127 11.785102 4.084802 26 C 3.735502 7.964059 9.807280 4.831774 6.813827 27 C 2.838207 6.450481 8.553110 4.833433 5.537818 28 C 4.872708 8.807807 10.731203 3.509084 7.905315 29 C 4.220965 7.461329 9.594028 3.510731 6.831024 30 C 5.068045 8.584854 10.635098 2.595290 7.914050 31 C 6.469449 9.714244 11.780210 1.159791 9.235049 32 H 3.327486 4.962620 5.977124 10.938248 2.141370 33 H 2.951572 2.718510 4.199880 9.345541 2.163475 34 H 3.976382 3.304516 3.917400 10.975311 2.197467 35 H 2.803756 5.331235 7.108094 9.337665 2.827456 36 H 4.066464 5.510929 6.830745 11.083739 2.770463 37 H 3.274974 6.411619 7.883249 10.192286 3.500292 38 H 3.764329 1.996867 4.087482 9.636029 1.934687 39 H 5.242358 3.554684 4.842196 11.456436 2.710674 40 H 7.576883 5.913985 5.370745 15.019928 4.726422 41 H 7.552462 5.229914 5.584423 13.925196 4.710794 42 H 6.364465 3.227650 2.151830 12.876053 3.923145 43 H 3.355993 7.346528 8.722817 7.733457 5.805866 44 H 7.160279 2.101065 2.149709 11.985303 4.924142 45 H 4.091082 8.422423 10.118362 5.633871 7.122894 46 H 2.466955 5.636701 7.806303 5.652136 4.733086 47 H 5.836160 9.788823 11.652431 3.490277 8.894215 48 H 4.853310 7.545209 9.732967 3.492901 7.143082 11 12 13 14 15 11 C 0.000000 12 C 2.550026 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532106 3.909787 3.078662 0.000000 15 C 1.507282 2.896313 3.869161 2.494558 0.000000 16 C 3.170509 3.086922 1.393641 3.849560 4.491626 17 C 3.561998 3.642064 1.394810 3.622531 4.909165 18 C 3.672103 4.400863 5.887077 4.292275 2.217469 19 C 4.449644 4.387739 2.448794 4.871411 5.830574 20 C 4.739871 4.801612 2.438290 4.685700 6.164760 21 C 4.828277 2.528848 3.454643 6.032422 5.409232 22 C 3.915570 4.543215 6.178591 4.770876 2.436467 23 C 5.074371 5.076027 2.792961 5.197852 6.527213 24 C 4.939036 5.509553 7.016607 5.349853 3.585026 25 C 5.612298 3.474086 4.081506 6.530603 6.170599 26 C 6.159493 6.689261 8.322420 6.587544 4.722769 27 C 5.220289 5.693235 7.001682 5.434443 4.122909 28 C 7.352170 7.800775 9.418737 7.671521 5.972019 29 C 6.581478 6.962182 8.269311 6.701993 5.507724 30 C 7.534782 7.920746 9.396855 7.722591 6.301288 31 C 8.915417 9.243701 10.698178 9.036379 7.718571 32 H 1.093615 2.824077 2.632008 2.150817 2.110657 33 H 2.842610 1.091717 3.462002 4.179851 2.621754 34 H 2.744594 1.089074 2.865169 4.224258 3.062809 35 H 2.166128 4.185482 3.545684 1.090457 2.752227 36 H 2.171152 4.246272 2.708434 1.092591 3.446980 37 H 2.164007 4.705907 4.020399 1.092515 2.726577 38 H 3.223504 2.422058 2.716991 3.776163 3.753180 39 H 3.745550 3.883460 2.129418 3.619052 4.932958 40 H 5.164517 5.067026 3.424223 5.655684 6.474250 41 H 5.619648 5.710770 3.422445 5.384833 7.020062 42 H 4.984792 2.864843 3.749545 6.270951 5.561901 43 H 4.950745 5.414041 7.177962 5.814521 3.496235 44 H 6.468154 4.457164 4.879797 7.254303 7.021537 45 H 6.339696 6.909249 8.604565 6.862982 4.847311 46 H 4.573962 5.045387 6.138910 4.715699 3.720023 47 H 8.288884 8.727473 10.410886 8.628997 6.866793 48 H 7.047598 7.361320 8.504368 7.054726 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627330 6.793875 0.000000 19 C 1.383767 2.782776 7.989018 0.000000 20 C 2.755648 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154174 6.828330 4.223142 4.787175 22 C 6.651576 7.277211 1.367455 8.006421 8.546597 23 C 2.365128 2.384414 8.632652 1.386066 1.385038 24 C 7.895918 7.766032 1.475713 9.249722 9.138945 25 C 4.674014 4.182102 7.305901 5.286753 4.844176 26 C 9.120005 9.130662 2.510379 10.485514 10.497982 27 C 8.066323 7.523152 2.483069 9.373332 8.901631 28 C 10.307869 10.118175 3.780686 11.666223 11.498529 29 C 9.384229 8.687950 3.762730 10.673118 10.054919 30 C 10.428006 9.922283 4.269929 11.753271 11.299925 31 C 11.775277 11.141339 5.705404 13.085580 12.508592 32 H 2.753710 3.842871 4.310542 3.981006 4.812589 33 H 4.137420 4.473391 3.607870 5.461305 5.725697 34 H 2.924694 4.164680 4.682096 4.205570 5.163170 35 H 4.574950 3.832618 4.105485 5.597451 4.991519 36 H 3.391972 2.997366 5.355276 4.177749 3.849475 37 H 4.569185 4.624481 4.322819 5.536267 5.579583 38 H 3.998269 2.880391 4.907303 5.047646 4.194137 39 H 3.349862 1.083013 6.583161 3.865744 2.146273 40 H 2.151708 3.865138 8.644335 1.082415 3.409401 41 H 3.838668 2.163405 8.899492 3.399194 1.083096 42 H 3.400892 4.638252 7.077475 4.050042 5.152000 43 H 7.568300 8.314287 2.211833 8.912779 9.570691 44 H 5.558712 4.721595 8.034134 6.054347 5.274885 45 H 9.259389 9.532727 2.740657 10.625311 10.872732 46 H 7.287579 6.551032 2.670798 8.552525 7.921250 47 H 11.248272 11.153817 4.655688 12.614239 12.531878 48 H 9.708782 8.758056 4.630042 10.943896 10.092835 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794264 8.840249 0.000000 24 C 7.829343 2.538728 9.780071 0.000000 25 C 2.089990 7.711072 5.337734 8.006675 0.000000 26 C 8.953601 3.033733 11.087595 1.400236 9.207911 27 C 7.896685 3.763324 9.716049 1.400044 7.712066 28 C 9.981780 4.413853 12.185022 2.421473 10.024096 29 C 9.042277 4.946639 10.945751 2.421409 8.664414 30 C 10.022964 5.209765 12.122500 2.794417 9.778809 31 C 11.253760 6.621350 13.393888 4.229916 10.857684 32 H 4.831866 4.222487 4.841617 5.693525 5.970045 33 H 3.241125 3.836189 6.112122 4.600762 3.883500 34 H 2.645705 4.504004 5.151887 5.938477 4.135602 35 H 6.340296 4.877295 5.742963 4.911793 6.511186 36 H 6.021282 5.792515 4.343403 6.409693 6.494489 37 H 6.910451 4.659554 5.958455 5.393159 7.551608 38 H 3.708016 5.652565 5.092816 5.579125 3.189897 39 H 4.607703 7.257075 3.370056 7.384757 4.200434 40 H 4.708904 8.511669 2.161046 9.969491 6.012572 41 H 5.595748 9.416781 2.143683 9.809139 5.323996 42 H 1.080353 6.922725 4.874996 8.198137 3.149384 43 H 7.616011 1.079835 9.810054 2.943348 8.514794 44 H 3.134032 8.550209 5.900640 8.599145 1.080329 45 H 9.170543 2.746950 11.342243 2.161772 9.649629 46 H 7.208025 4.023334 8.800304 2.145806 6.905092 47 H 10.881968 5.078133 13.181357 3.404477 10.986245 48 H 9.309785 5.884909 11.086412 3.404585 8.693663 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425247 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805353 6.145126 8.074222 7.523541 8.389468 33 H 5.741863 4.807215 6.813742 6.044224 6.944378 34 H 7.004630 6.342047 8.210385 7.651052 8.496148 35 H 6.207028 4.750864 7.156736 5.931106 7.039580 36 H 7.668322 6.413744 8.735344 7.651616 8.729687 37 H 6.494850 5.649262 7.607948 6.895876 7.784539 38 H 6.938029 5.164433 7.776961 6.238589 7.474569 39 H 8.777680 6.964133 9.657510 8.036343 9.329514 40 H 11.147379 10.200599 12.376802 11.527598 12.552435 41 H 11.190839 9.444736 12.118782 10.519536 11.815027 42 H 9.254248 8.431866 10.365016 9.635458 10.539169 43 H 2.931785 4.299642 4.260689 5.300789 5.285368 44 H 9.803781 8.154250 10.512524 8.987220 10.140437 45 H 1.084404 3.401710 2.132162 3.872101 3.385411 46 H 3.391585 1.083547 3.871719 2.147188 3.394386 47 H 2.147329 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.258008 3.317143 0.000000 34 H 9.860045 2.596390 1.778836 0.000000 35 H 8.288806 3.058563 4.272325 4.725608 0.000000 36 H 10.016826 2.494688 4.740908 4.534343 1.776170 37 H 9.103385 2.476314 4.895696 4.856785 1.774556 38 H 8.640514 4.034846 2.565173 3.477633 3.474090 39 H 10.479696 4.295695 4.508380 4.620572 3.509658 40 H 13.911410 4.513902 6.141297 4.680256 6.475734 41 H 12.960232 5.787069 6.573636 6.163891 5.544869 42 H 11.818451 4.753969 3.635549 2.542193 6.738433 43 H 6.625759 5.158461 4.667424 5.278373 5.935457 44 H 11.123856 6.907352 4.773283 5.187205 7.119053 45 H 4.584176 6.831626 6.000062 7.059210 6.641357 46 H 4.599204 5.581949 4.261291 5.806971 3.945398 47 H 2.674588 8.949800 7.729741 9.069302 8.158085 48 H 2.675619 8.054461 6.494259 8.154421 6.174925 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974383 4.811600 0.000000 39 H 3.131755 4.675463 2.403582 0.000000 40 H 4.990344 6.194748 6.024049 4.948079 0.000000 41 H 4.508957 6.276578 4.742861 2.495741 4.297129 42 H 6.247680 7.042035 4.524311 5.262416 4.303722 43 H 6.831720 5.626806 6.640817 8.315154 9.350508 44 H 7.181745 8.308133 3.714351 4.576876 6.810726 45 H 7.951043 6.659896 7.492038 9.290208 11.199505 46 H 5.617828 5.089955 4.205422 5.936290 9.432009 47 H 9.705075 8.495855 8.823659 10.718787 13.287672 48 H 7.919557 7.341511 6.292914 8.001171 11.855604 41 42 43 44 45 41 H 0.000000 42 H 6.050866 0.000000 43 H 10.459949 7.592922 0.000000 44 H 5.556097 4.165025 9.356856 0.000000 45 H 11.634944 9.349053 2.297715 10.327071 0.000000 46 H 8.420650 7.812197 4.764513 7.317721 4.293871 47 H 13.172276 11.218728 4.718775 11.484627 2.456185 48 H 10.454768 9.996760 6.316772 8.893225 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833326 0.0628118 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7609949974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7188509273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2272 1744. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2435 932. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000002630 -0.000001808 2 9 0.000000196 -0.000001849 -0.000000290 3 9 0.000000033 0.000001423 0.000000152 4 8 0.000000066 0.000000862 0.000000556 5 7 0.000000526 -0.000001262 0.000002656 6 7 0.000000073 -0.000000075 -0.000001030 7 7 -0.000000848 0.000000341 0.000003089 8 7 0.000000383 -0.000000857 0.000004092 9 7 -0.000000415 0.000001494 0.000000089 10 6 0.000000192 0.000000029 -0.000000071 11 6 -0.000000334 0.000000351 -0.000001258 12 6 0.000000521 -0.000001086 0.000001270 13 6 -0.000000433 0.000000594 -0.000000092 14 6 0.000000037 0.000000578 -0.000002722 15 6 0.000000383 -0.000000930 -0.000001563 16 6 -0.000000061 -0.000000327 -0.000000218 17 6 -0.000000291 0.000001744 0.000000447 18 6 -0.000000306 -0.000001210 -0.000001511 19 6 0.000000314 -0.000000200 -0.000000096 20 6 -0.000000295 0.000002134 0.000000461 21 6 0.000000280 -0.000001525 0.000003147 22 6 0.000000462 -0.000002704 -0.000001219 23 6 -0.000000406 0.000001176 -0.000000101 24 6 0.000000184 -0.000000548 -0.000001006 25 6 -0.000000039 0.000001238 0.000004131 26 6 0.000000430 -0.000001192 -0.000001378 27 6 -0.000000118 0.000000829 -0.000000905 28 6 -0.000000304 -0.000001077 -0.000000617 29 6 -0.000000397 0.000001246 0.000000053 30 6 -0.000000016 0.000000697 -0.000000662 31 6 0.000000213 0.000001344 -0.000000775 32 1 0.000000099 -0.000001034 -0.000001714 33 1 0.000000167 -0.000001152 0.000001407 34 1 0.000000228 -0.000002262 0.000000748 35 1 -0.000000173 0.000001765 -0.000002101 36 1 -0.000000008 0.000001337 -0.000002325 37 1 -0.000000106 0.000000567 -0.000003426 38 1 -0.000000210 0.000001496 0.000001414 39 1 -0.000000366 0.000002494 0.000000583 40 1 0.000000092 -0.000001003 -0.000000364 41 1 -0.000000513 0.000003188 0.000000468 42 1 0.000000247 -0.000002165 0.000002623 43 1 0.000000390 -0.000003272 -0.000001699 44 1 -0.000000123 0.000001321 0.000004885 45 1 0.000000347 -0.000002310 -0.000001854 46 1 -0.000000218 0.000001328 -0.000000166 47 1 0.000000293 -0.000001354 -0.000001390 48 1 -0.000000329 0.000002452 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000169 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 55 57 89 95 101 102 120 151 DE= 9.00D-11 DEPred=-7.68D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00200 0.00270 0.00317 0.00440 0.00478 Eigenvalues --- 0.00607 0.00977 0.01150 0.01515 0.01682 Eigenvalues --- 0.01724 0.01878 0.01993 0.02052 0.02077 Eigenvalues --- 0.02104 0.02153 0.02171 0.02186 0.02206 Eigenvalues --- 0.02214 0.02219 0.02234 0.02246 0.02261 Eigenvalues --- 0.02277 0.02283 0.02333 0.02406 0.02470 Eigenvalues --- 0.02536 0.02799 0.02861 0.03932 0.04326 Eigenvalues --- 0.04994 0.05190 0.05557 0.05596 0.05676 Eigenvalues --- 0.05686 0.05981 0.06492 0.06934 0.07106 Eigenvalues --- 0.07945 0.08227 0.08461 0.09294 0.12416 Eigenvalues --- 0.13270 0.14257 0.15117 0.15410 0.15714 Eigenvalues --- 0.15923 0.15983 0.15988 0.16005 0.16007 Eigenvalues --- 0.16025 0.16054 0.16124 0.16379 0.16612 Eigenvalues --- 0.17618 0.19295 0.20595 0.21282 0.21853 Eigenvalues --- 0.22192 0.22609 0.22779 0.23162 0.23762 Eigenvalues --- 0.24221 0.24406 0.24526 0.24869 0.24973 Eigenvalues --- 0.25164 0.25521 0.25861 0.26519 0.27377 Eigenvalues --- 0.27991 0.29626 0.29886 0.31526 0.32331 Eigenvalues --- 0.32735 0.33279 0.33763 0.34398 0.34516 Eigenvalues --- 0.34655 0.34662 0.34800 0.35203 0.35293 Eigenvalues --- 0.35411 0.35503 0.35555 0.35607 0.35680 Eigenvalues --- 0.35700 0.35807 0.36007 0.36093 0.36430 Eigenvalues --- 0.37208 0.39331 0.41979 0.42155 0.42694 Eigenvalues --- 0.43051 0.43633 0.44646 0.45781 0.46216 Eigenvalues --- 0.46634 0.46750 0.47372 0.47723 0.47866 Eigenvalues --- 0.48189 0.49125 0.49387 0.50979 0.51638 Eigenvalues --- 0.52523 0.53715 0.55024 0.55779 0.61366 Eigenvalues --- 0.63513 0.67841 1.28334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.95027957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43429 0.56571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 0.00000 -0.00000 0.00351 D86 -3.12307 0.00000 0.00001 0.00000 0.00001 -3.12306 D87 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D88 0.00395 0.00000 0.00000 0.00000 0.00001 0.00396 D89 -2.92879 0.00000 0.00005 0.00002 0.00007 -2.92872 D90 0.21452 0.00000 0.00005 0.00001 0.00006 0.21459 D91 0.22790 0.00000 0.00005 0.00002 0.00007 0.22796 D92 -2.91198 0.00000 0.00005 0.00001 0.00007 -2.91192 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11823 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12301 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13330 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.705261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710285 2.595260 2 9 0 -3.549845 -0.978296 1.772306 3 9 0 -6.993169 -0.952023 -1.392083 4 8 0 -0.814878 0.230142 -1.271317 5 7 0 -2.110139 2.017347 0.699276 6 7 0 1.553258 -1.056707 0.251087 7 7 0 -1.842844 2.724459 -0.423130 8 7 0 -3.649976 3.570778 0.627785 9 7 0 8.624568 1.003932 -1.667056 10 6 0 -1.512286 -0.225082 -0.138750 11 6 0 -0.879967 -1.585503 0.283929 12 6 0 -1.358455 0.815107 0.998589 13 6 0 -2.998290 -0.432514 -0.467530 14 6 0 -0.816988 -2.562763 -0.894352 15 6 0 0.486866 -1.414878 0.895938 16 6 0 -3.943201 -0.794346 0.490832 17 6 0 -3.470585 -0.256748 -1.768121 18 6 0 2.655292 -0.987972 1.077173 19 6 0 -5.286948 -0.974787 0.214071 20 6 0 -4.810320 -0.427836 -2.099028 21 6 0 -3.193831 2.528134 1.301919 22 6 0 2.412473 -1.306097 2.384754 23 6 0 -5.696805 -0.783873 -1.096176 24 6 0 3.949643 -0.574728 0.501314 25 6 0 -2.793085 3.643560 -0.419501 26 6 0 5.148118 -0.723087 1.210051 27 6 0 3.984006 -0.018820 -0.783174 28 6 0 6.352236 -0.316796 0.657994 29 6 0 5.183047 0.388938 -1.346193 30 6 0 6.372939 0.242725 -0.624817 31 6 0 7.618219 0.663537 -1.201753 32 1 0 -1.533989 -2.002954 1.054633 33 1 0 -0.303054 1.077078 1.095255 34 1 0 -1.721768 0.427222 1.949184 35 1 0 -0.154810 -2.176396 -1.669811 36 1 0 -1.811684 -2.712786 -1.320763 37 1 0 -0.436227 -3.529534 -0.556765 38 1 0 -1.005261 1.178605 -1.369848 39 1 0 -2.756039 0.015041 -2.535240 40 1 0 -5.984593 -1.252150 0.993803 41 1 0 -5.164876 -0.289000 -3.112987 42 1 0 -3.601911 2.117668 2.214142 43 1 0 3.096825 -1.312733 3.220016 44 1 0 -2.862599 4.390583 -1.196826 45 1 0 5.149721 -1.170837 2.197699 46 1 0 3.056724 0.090621 -1.332940 47 1 0 7.276207 -0.436283 1.212133 48 1 0 5.202022 0.821150 -2.340212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603170 4.266615 6.291532 0.000000 5 N 5.071037 3.492567 6.085632 2.958891 0.000000 6 N 2.560267 5.325591 8.703584 3.095443 4.803245 7 N 5.961652 4.630788 6.401659 2.828029 1.353237 8 N 7.154691 4.691912 5.975996 4.775376 2.188460 9 N 9.349834 12.805263 15.742143 9.479372 11.039042 10 C 3.851519 2.893287 5.669159 1.405815 2.467428 11 C 2.835542 3.116443 6.370365 2.391567 3.829669 12 C 3.661386 2.935494 6.370875 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922277 4.134018 6.402143 2.818231 5.018894 15 C 1.745966 4.153753 7.835828 3.016227 4.308513 16 C 5.231399 1.353050 3.587831 3.733784 3.362913 17 C 6.247529 3.614075 3.610181 2.745297 3.620825 18 C 2.535068 6.243959 9.959483 4.363632 5.646599 19 C 6.538403 2.333588 2.343382 4.863912 4.390946 20 C 7.394974 4.108410 2.353587 4.132989 4.593518 21 C 5.937406 3.555709 5.814129 4.190671 1.341071 22 C 1.716224 6.002648 10.141793 5.112992 5.860046 23 C 7.493173 3.588235 1.340296 4.989200 4.892306 24 C 3.982660 7.617126 11.111815 5.146912 6.593861 25 C 7.096594 5.170905 6.301270 4.036126 2.088695 26 C 4.708262 8.719852 12.419112 6.528641 7.775163 27 C 4.968187 8.013113 11.033585 4.830068 6.594106 28 C 6.082093 9.986515 13.516884 7.442373 8.778480 29 C 6.286817 9.373248 12.249919 6.000494 7.747659 30 C 6.761083 10.280989 13.441315 7.216844 8.767275 31 C 8.192488 11.673315 14.701663 8.444513 10.004382 32 H 2.777006 2.372478 6.074003 3.303616 4.076892 33 H 3.338404 3.901873 7.420360 2.565137 2.075202 34 H 3.336900 2.312712 6.391717 3.351554 2.059514 35 H 4.386463 4.980951 6.952652 2.527036 5.198400 36 H 4.789865 3.949271 5.472948 3.107554 5.152067 37 H 3.830245 4.650591 7.094702 3.845663 5.928533 38 H 5.213095 4.582605 6.355714 0.972386 2.491088 39 H 6.453392 4.491303 4.493917 2.326344 3.858564 40 H 6.945158 2.570809 2.607634 5.835573 5.078165 41 H 8.347631 5.191295 2.596876 4.752235 5.402222 42 H 5.814299 3.127766 5.824816 4.845485 2.128442 43 H 2.453391 6.810722 11.099980 6.152557 6.675031 44 H 8.044143 6.173566 6.755973 4.637670 3.129481 45 H 4.442690 8.712088 12.664287 7.040828 8.069408 46 H 4.894772 7.377797 10.104006 3.874605 5.876959 47 H 6.784171 10.854077 14.514235 8.489836 9.715288 48 H 7.107575 9.835954 12.359845 6.139619 8.008563 6 7 8 9 10 6 N 0.000000 7 N 5.126918 0.000000 8 N 6.973462 2.255307 0.000000 9 N 7.611105 10.680555 12.748311 0.000000 10 C 3.200178 2.981599 4.423330 10.324825 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541260 2.429309 3.603095 10.334508 1.548933 13 C 4.650013 3.362069 4.201281 11.772556 1.536012 14 C 3.032871 5.406399 6.925536 10.122320 2.553258 15 C 1.296654 4.929666 6.483992 8.868019 2.546135 16 C 5.507938 4.198669 4.377105 12.877853 2.574836 17 C 5.473221 3.653237 4.519127 12.161096 2.547703 18 C 1.378992 6.022149 7.793623 6.865182 4.407854 19 C 6.840797 5.094340 4.849021 14.176891 3.864532 20 C 6.812756 4.642361 4.977030 13.517868 3.841982 21 C 6.040711 2.199888 1.322736 12.280576 3.533174 22 C 2.313651 6.499025 7.976475 7.768109 4.789614 23 C 7.379226 5.254941 5.111217 14.443818 4.328870 24 C 2.457148 6.729943 8.657681 5.389704 5.510409 25 C 6.436839 1.322013 1.355127 11.785025 4.084808 26 C 3.735495 7.964069 9.807281 4.831774 6.813828 27 C 2.838211 6.450379 8.552994 4.833434 5.537784 28 C 4.872702 8.807803 10.731188 3.509084 7.905310 29 C 4.220966 7.461223 9.593904 3.510731 6.830990 30 C 5.068042 8.584798 10.635026 2.595290 7.914031 31 C 6.469445 9.714183 11.780131 1.159791 9.235028 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951533 2.718513 4.199877 9.345487 2.163476 34 H 3.976352 3.304517 3.917401 10.975265 2.197465 35 H 2.803757 5.331233 7.108104 9.337664 2.827458 36 H 4.066467 5.510930 6.830764 11.083739 2.770464 37 H 3.274989 6.411618 7.883259 10.192304 3.500292 38 H 3.764315 1.996869 4.087487 9.635997 1.934687 39 H 5.242357 3.554698 4.842223 11.456433 2.710673 40 H 7.576875 5.913985 5.370759 15.019909 4.726423 41 H 7.552463 5.229929 5.584459 13.925198 4.710795 42 H 6.364433 3.227649 2.151829 12.875981 3.923150 43 H 3.355993 7.346548 8.722825 7.733456 5.805877 44 H 7.160253 2.101066 2.149709 11.985221 4.924148 45 H 4.091071 8.422472 10.118410 5.633872 7.122905 46 H 2.466964 5.636543 7.806136 5.652137 4.733034 47 H 5.836153 9.788844 11.652446 3.490276 8.894218 48 H 4.853314 7.545060 9.732797 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909785 3.078671 0.000000 15 C 1.507282 2.896305 3.869160 2.494556 0.000000 16 C 3.170511 3.086919 1.393641 3.849577 4.491622 17 C 3.561995 3.642067 1.394810 3.622535 4.909165 18 C 3.672102 4.400845 5.887073 4.292272 2.217468 19 C 4.449644 4.387738 2.448794 4.871428 5.830570 20 C 4.739869 4.801615 2.438290 4.685708 6.164759 21 C 4.828279 2.528849 3.454652 6.032431 5.409224 22 C 3.915571 4.543221 6.178595 4.770867 2.436467 23 C 5.074371 5.076028 2.792961 5.197865 6.527211 24 C 4.939034 5.509522 7.016599 5.349854 3.585025 25 C 5.612302 3.474088 4.081519 6.530611 6.170596 26 C 6.159486 6.689263 8.322420 6.587519 4.722765 27 C 5.220291 5.693154 7.001660 5.434478 4.122909 28 C 7.352163 7.800767 9.418733 7.671500 5.972015 29 C 6.581478 6.962103 8.269288 6.702023 5.507723 30 C 7.534778 7.920702 9.396841 7.722594 6.301285 31 C 8.915413 9.243655 10.698162 9.036383 7.718569 32 H 1.093615 2.824078 2.632002 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179845 2.621745 34 H 2.744588 1.089074 2.865164 4.224256 3.062797 35 H 2.166128 4.185476 3.545699 1.090457 2.752222 36 H 2.171153 4.246274 2.708446 1.092591 3.446979 37 H 2.164007 4.705904 4.020405 1.092515 2.726576 38 H 3.223503 2.422059 2.716993 3.776159 3.753183 39 H 3.745544 3.883464 2.129417 3.619047 4.932959 40 H 5.164519 5.067024 3.424223 5.655703 6.474245 41 H 5.619645 5.710775 3.422446 5.384837 7.020062 42 H 4.984794 2.864844 3.749553 6.270962 5.561892 43 H 4.950746 5.414052 7.177967 5.814511 3.496235 44 H 6.468159 4.457166 4.879811 7.254312 7.021536 45 H 6.339684 6.909283 8.604571 6.862933 4.847303 46 H 4.573969 5.045266 6.138876 4.715766 3.720026 47 H 8.288875 8.727484 10.410888 8.628963 6.866788 48 H 7.047602 7.361215 8.504337 7.054776 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793877 0.000000 19 C 1.383767 2.782776 7.989010 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501184 4.154192 6.828305 4.223151 4.787195 22 C 6.651573 7.277217 1.367455 8.006417 8.546601 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895906 7.766031 1.475713 9.249712 9.138945 25 C 4.674022 4.182127 7.305883 5.286766 4.844205 26 C 9.120002 9.130664 2.510379 10.485510 10.497983 27 C 8.066297 7.523142 2.483068 9.373311 8.901625 28 C 10.307862 10.118175 3.780686 11.666217 11.498528 29 C 9.384201 8.687939 3.762729 10.673095 10.054913 30 C 10.427988 9.922277 4.269928 11.753256 11.299922 31 C 11.775258 11.141332 5.705403 13.085564 12.508588 32 H 2.753708 3.842861 4.310542 3.981001 4.812578 33 H 4.137418 4.473396 3.607847 5.461303 5.725702 34 H 2.924686 4.164678 4.682075 4.205563 5.163168 35 H 4.574969 3.832633 4.105478 5.597474 4.991538 36 H 3.391999 2.997367 5.355273 4.177776 3.849482 37 H 4.569198 4.624482 4.322821 5.536281 5.579586 38 H 3.998269 2.880396 4.907302 5.047647 4.194142 39 H 3.349862 1.083013 6.583165 3.865744 2.146274 40 H 2.151708 3.865137 8.644325 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400897 4.638267 7.077449 4.050051 5.152017 43 H 7.568299 8.314295 2.211832 8.912775 9.570696 44 H 5.558721 4.721622 8.034118 6.054362 5.274917 45 H 9.259393 9.532731 2.740656 10.625312 10.872733 46 H 7.287541 6.551016 2.670797 8.552496 7.921241 47 H 11.248271 11.153820 4.655688 12.614237 12.531879 48 H 9.708746 8.758041 4.630041 10.943868 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794281 8.840249 0.000000 24 C 7.829300 2.538728 9.780066 0.000000 25 C 2.089990 7.711082 5.337757 8.006637 0.000000 26 C 8.953602 3.033740 11.087594 1.400236 9.207917 27 C 7.896577 3.763319 9.716038 1.400044 7.711955 28 C 9.981766 4.413858 12.185018 2.421473 10.024086 29 C 9.042165 4.946634 10.945738 2.421408 8.664295 30 C 10.022898 5.209765 12.122492 2.794416 9.778743 31 C 11.253689 6.621350 13.393879 4.229915 10.857610 32 H 4.831872 4.222488 4.841608 5.693524 5.970051 33 H 3.241122 3.836198 6.112124 4.600723 3.883500 34 H 2.645705 4.504005 5.151883 5.938445 4.135604 35 H 6.340302 4.877281 5.742986 4.911788 6.511194 36 H 6.021299 5.792507 4.343422 6.409692 6.494502 37 H 6.910457 4.659539 5.958464 5.393169 7.551615 38 H 3.708019 5.652583 5.092819 5.579113 3.189902 39 H 4.607721 7.257084 3.370056 7.384758 4.200461 40 H 4.708911 8.511661 2.161045 9.969478 6.012581 41 H 5.595771 9.416787 2.143682 9.809142 5.324029 42 H 1.080353 6.922723 4.875010 8.198094 3.149384 43 H 7.616017 1.079835 9.810053 2.943347 8.514808 44 H 3.134032 8.550221 5.900665 8.599107 1.080329 45 H 9.170587 2.746963 11.342243 2.161771 9.649679 46 H 7.207870 4.023324 8.800288 2.145806 6.904926 47 H 10.881982 5.078142 13.181357 3.404476 10.986263 48 H 9.309633 5.884902 11.086396 3.404585 8.693495 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741867 4.807116 6.813733 6.044130 6.944326 34 H 7.004631 6.341970 8.210376 7.650977 8.496104 35 H 6.206993 4.750901 7.156706 5.931137 7.039579 36 H 7.668296 6.413773 8.735322 7.651640 8.729687 37 H 6.494821 5.649322 7.607927 6.895931 7.784556 38 H 6.938039 5.164378 7.776961 6.238533 7.474542 39 H 8.777683 6.964128 9.657512 8.036337 9.329512 40 H 11.147373 10.200575 12.376793 11.527573 12.552417 41 H 11.190841 9.444738 12.118785 10.519538 11.815029 42 H 9.254247 8.431763 10.365001 9.635351 10.539105 43 H 2.931799 4.299632 4.260698 5.300780 5.285367 44 H 9.803788 8.154137 10.512515 8.987097 10.140369 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257955 3.317144 0.000000 34 H 9.860000 2.596390 1.778836 0.000000 35 H 8.288804 3.058564 4.272313 4.725602 0.000000 36 H 10.016825 2.494691 4.740905 4.534346 1.776170 37 H 9.103403 2.476314 4.895689 4.856780 1.774556 38 H 8.640483 4.034845 2.565178 3.477634 3.474086 39 H 10.479692 4.295683 4.508387 4.620571 3.509665 40 H 13.911391 4.513898 6.141294 4.680249 6.475758 41 H 12.960234 5.787057 6.573643 6.163890 5.544888 42 H 11.818382 4.753976 3.635546 2.542194 6.738440 43 H 6.625759 5.158463 4.667438 5.278380 5.935441 44 H 11.123779 6.907358 4.773283 5.187206 7.119063 45 H 4.584177 6.831618 6.000104 7.059242 6.641297 46 H 4.599204 5.581954 4.261142 5.806860 3.945478 47 H 2.674588 8.949795 7.729755 9.069313 8.158040 48 H 2.675619 8.054464 6.494135 8.154322 6.174980 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974374 4.811597 0.000000 39 H 3.131740 4.675456 2.403589 0.000000 40 H 4.990375 6.194764 6.024049 4.948079 0.000000 41 H 4.508958 6.276579 4.742868 2.495742 4.297129 42 H 6.247700 7.042043 4.524314 5.262430 4.303728 43 H 6.831712 5.626788 6.640838 8.315165 9.350500 44 H 7.181758 8.308141 3.714357 4.576907 6.810738 45 H 7.950996 6.659830 7.492067 9.290212 11.199505 46 H 5.617885 5.090057 4.205329 5.936282 9.431976 47 H 9.705040 8.495814 8.823673 10.718790 13.287668 48 H 7.919600 7.341593 6.292833 8.001161 11.855573 41 42 43 44 45 41 H 0.000000 42 H 6.050885 0.000000 43 H 10.459955 7.592924 0.000000 44 H 5.556136 4.165025 9.356872 0.000000 45 H 11.634944 9.349096 2.297748 10.327123 0.000000 46 H 8.420652 7.812050 4.764496 7.317553 4.293871 47 H 13.172278 11.218741 4.718791 11.484647 2.456187 48 H 10.454769 9.996617 6.316759 8.893048 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7615577842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194137351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3540 2973. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 210. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000345 -0.000002687 -0.000001779 2 9 0.000000215 -0.000001818 -0.000000391 3 9 -0.000000138 0.000001448 0.000000121 4 8 -0.000000149 0.000001167 0.000000481 5 7 0.000000235 -0.000000812 0.000002523 6 7 0.000000083 -0.000000302 -0.000001199 7 7 -0.000000247 0.000000482 0.000003183 8 7 0.000000159 -0.000000656 0.000004216 9 7 -0.000000277 0.000001598 -0.000000043 10 6 0.000000018 0.000000067 0.000000050 11 6 -0.000000065 -0.000000157 -0.000001424 12 6 0.000000216 -0.000001038 0.000001194 13 6 -0.000000080 0.000000538 -0.000000021 14 6 -0.000000092 0.000000841 -0.000002460 15 6 0.000000151 -0.000000917 -0.000001408 16 6 -0.000000002 -0.000000473 -0.000000138 17 6 -0.000000212 0.000001779 0.000000385 18 6 0.000000054 -0.000001119 -0.000001330 19 6 0.000000114 -0.000000202 -0.000000121 20 6 -0.000000308 0.000002134 0.000000356 21 6 0.000000221 -0.000001419 0.000003131 22 6 0.000000345 -0.000002518 -0.000001510 23 6 -0.000000219 0.000001139 0.000000013 24 6 0.000000091 -0.000000556 -0.000001045 25 6 -0.000000020 0.000000556 0.000004077 26 6 0.000000194 -0.000001302 -0.000001377 27 6 -0.000000141 0.000000740 -0.000000479 28 6 0.000000016 -0.000000812 -0.000000971 29 6 -0.000000235 0.000001311 -0.000000218 30 6 -0.000000111 0.000000591 -0.000000557 31 6 0.000000029 0.000001216 -0.000000418 32 1 0.000000122 -0.000001080 -0.000001733 33 1 0.000000167 -0.000001159 0.000001261 34 1 0.000000284 -0.000002037 0.000000742 35 1 -0.000000232 0.000001701 -0.000002103 36 1 -0.000000163 0.000001331 -0.000002417 37 1 -0.000000095 0.000000540 -0.000003438 38 1 -0.000000222 0.000001391 0.000001427 39 1 -0.000000347 0.000002579 0.000000494 40 1 0.000000119 -0.000001002 -0.000000368 41 1 -0.000000442 0.000003196 0.000000511 42 1 0.000000326 -0.000002255 0.000002745 43 1 0.000000421 -0.000003325 -0.000001686 44 1 -0.000000126 0.000001247 0.000004961 45 1 0.000000303 -0.000002274 -0.000001813 46 1 -0.000000195 0.000001290 -0.000000237 47 1 0.000000197 -0.000001285 -0.000001362 48 1 -0.000000306 0.000002323 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000045 Search for a local minimum. Step number 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 55 57 95 101 102 120 152 DE= -3.09D-11 DEPred=-7.71D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00278 0.00305 0.00443 0.00468 Eigenvalues --- 0.00598 0.00978 0.01146 0.01519 0.01700 Eigenvalues --- 0.01743 0.01879 0.01984 0.02046 0.02081 Eigenvalues --- 0.02104 0.02153 0.02169 0.02186 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02246 0.02261 Eigenvalues --- 0.02277 0.02283 0.02332 0.02391 0.02467 Eigenvalues --- 0.02536 0.02809 0.02844 0.03926 0.04302 Eigenvalues --- 0.04996 0.05236 0.05571 0.05611 0.05684 Eigenvalues --- 0.05696 0.05977 0.06505 0.06884 0.07164 Eigenvalues --- 0.07966 0.08268 0.08435 0.09293 0.12412 Eigenvalues --- 0.13272 0.14559 0.15132 0.15406 0.15710 Eigenvalues --- 0.15931 0.15985 0.15990 0.16004 0.16008 Eigenvalues --- 0.16031 0.16051 0.16132 0.16394 0.16570 Eigenvalues --- 0.17594 0.19383 0.21057 0.21335 0.21861 Eigenvalues --- 0.22122 0.22681 0.22771 0.23177 0.23761 Eigenvalues --- 0.24214 0.24419 0.24504 0.24885 0.24978 Eigenvalues --- 0.25184 0.25522 0.25829 0.26604 0.27421 Eigenvalues --- 0.28109 0.29563 0.30096 0.31543 0.32320 Eigenvalues --- 0.32761 0.33367 0.33834 0.34414 0.34523 Eigenvalues --- 0.34654 0.34670 0.34802 0.35173 0.35283 Eigenvalues --- 0.35426 0.35504 0.35560 0.35605 0.35686 Eigenvalues --- 0.35701 0.35841 0.36009 0.36109 0.36337 Eigenvalues --- 0.37284 0.39441 0.42003 0.42172 0.42660 Eigenvalues --- 0.43078 0.43647 0.44763 0.45786 0.46235 Eigenvalues --- 0.46641 0.47151 0.47438 0.47804 0.47907 Eigenvalues --- 0.48266 0.49307 0.49916 0.51013 0.51844 Eigenvalues --- 0.52624 0.53792 0.55065 0.55776 0.61456 Eigenvalues --- 0.63520 0.67692 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.99426099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80614 0.19386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94830 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 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-0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.785718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710297 2.595255 2 9 0 -3.549843 -0.978289 1.772307 3 9 0 -6.993172 -0.952012 -1.392075 4 8 0 -0.814879 0.230140 -1.271322 5 7 0 -2.110132 2.017344 0.699277 6 7 0 1.553257 -1.056710 0.251086 7 7 0 -1.842843 2.724456 -0.423131 8 7 0 -3.649969 3.570777 0.627796 9 7 0 8.624563 1.003941 -1.667052 10 6 0 -1.512285 -0.225084 -0.138754 11 6 0 -0.879967 -1.585507 0.283923 12 6 0 -1.358448 0.815103 0.998585 13 6 0 -2.998290 -0.432513 -0.467531 14 6 0 -0.816987 -2.562764 -0.894361 15 6 0 0.486865 -1.414885 0.895933 16 6 0 -3.943200 -0.794340 0.490833 17 6 0 -3.470587 -0.256749 -1.768122 18 6 0 2.655290 -0.987976 1.077172 19 6 0 -5.286948 -0.974778 0.214075 20 6 0 -4.810323 -0.427834 -2.099026 21 6 0 -3.193821 2.528132 1.301926 22 6 0 2.412470 -1.306106 2.384753 23 6 0 -5.696808 -0.783866 -1.096171 24 6 0 3.949641 -0.574729 0.501315 25 6 0 -2.793083 3.643559 -0.419495 26 6 0 5.148113 -0.723066 1.210061 27 6 0 3.984006 -0.018840 -0.783180 28 6 0 6.352230 -0.316772 0.658006 29 6 0 5.183046 0.388921 -1.346199 30 6 0 6.372935 0.242730 -0.624814 31 6 0 7.618215 0.663544 -1.201750 32 1 0 -1.533992 -2.002959 1.054624 33 1 0 -0.303046 1.077072 1.095248 34 1 0 -1.721758 0.427217 1.949182 35 1 0 -0.154806 -2.176396 -1.669817 36 1 0 -1.811682 -2.712785 -1.320776 37 1 0 -0.436229 -3.529536 -0.556775 38 1 0 -1.005262 1.178602 -1.369854 39 1 0 -2.756041 0.015036 -2.535242 40 1 0 -5.984593 -1.252137 0.993809 41 1 0 -5.164881 -0.288998 -3.112984 42 1 0 -3.601896 2.117665 2.214151 43 1 0 3.096821 -1.312745 3.220016 44 1 0 -2.862601 4.390583 -1.196820 45 1 0 5.149715 -1.170799 2.197717 46 1 0 3.056725 0.090585 -1.332953 47 1 0 7.276200 -0.436242 1.212152 48 1 0 5.202023 0.821119 -2.340224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446274 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603174 4.266615 6.291532 0.000000 5 N 5.071035 3.492560 6.085631 2.958892 0.000000 6 N 2.560267 5.325589 8.703585 3.095444 4.803239 7 N 5.961655 4.630780 6.401653 2.828030 1.353237 8 N 7.154688 4.691901 5.975994 4.775379 2.188460 9 N 9.349835 12.805256 15.742141 9.479369 11.039030 10 C 3.851520 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116446 6.370365 2.391567 3.829668 12 C 3.661386 2.935491 6.370876 2.406269 1.449137 13 C 5.012188 2.370433 4.133248 2.419189 2.855183 14 C 3.922276 4.134027 6.402148 2.818229 5.018894 15 C 1.745966 4.153752 7.835827 3.016229 4.308511 16 C 5.231396 1.353050 3.587831 3.733784 3.362909 17 C 6.247527 3.614075 3.610181 2.745297 3.620828 18 C 2.535069 6.243955 9.959482 4.363634 5.646592 19 C 6.538400 2.333588 2.343382 4.863912 4.390943 20 C 7.394972 4.108410 2.353587 4.132989 4.593520 21 C 5.937401 3.555699 5.814131 4.190673 1.341071 22 C 1.716224 6.002643 10.141790 5.112995 5.860041 23 C 7.493170 3.588235 1.340296 4.989200 4.892306 24 C 3.982660 7.617121 11.111814 5.146912 6.593852 25 C 7.096595 5.170896 6.301264 4.036128 2.088695 26 C 4.708262 8.719845 12.419111 6.528639 7.775144 27 C 4.968188 8.013110 11.033585 4.830069 6.594107 28 C 6.082094 9.986507 13.516883 7.442370 8.778461 29 C 6.286817 9.373243 12.249918 6.000494 7.747657 30 C 6.761085 10.280983 13.441314 7.216842 8.767264 31 C 8.192489 11.673309 14.701662 8.444510 10.004370 32 H 2.777007 2.372482 6.073999 3.303616 4.076892 33 H 3.338407 3.901872 7.420360 2.565136 2.075202 34 H 3.336894 2.312710 6.391719 3.351554 2.059514 35 H 4.386461 4.980959 6.952661 2.527035 5.198400 36 H 4.789865 3.949284 5.472955 3.107550 5.152068 37 H 3.830244 4.650600 7.094706 3.845662 5.928533 38 H 5.213100 4.582602 6.355711 0.972386 2.491090 39 H 6.453391 4.491303 4.493917 2.326344 3.858569 40 H 6.945154 2.570810 2.607633 5.835573 5.078160 41 H 8.347628 5.191295 2.596876 4.752235 5.402226 42 H 5.814291 3.127758 5.824821 4.845487 2.128442 43 H 2.453390 6.810716 11.099975 6.152560 6.675026 44 H 8.044145 6.173556 6.755965 4.637672 3.129481 45 H 4.442692 8.712080 12.664287 7.040826 8.069384 46 H 4.894772 7.377796 10.104006 3.874609 5.876970 47 H 6.784172 10.854068 14.514234 8.489832 9.715264 48 H 7.107576 9.835951 12.359845 6.139619 8.008567 6 7 8 9 10 6 N 0.000000 7 N 5.126918 0.000000 8 N 6.973457 2.255307 0.000000 9 N 7.611104 10.680548 12.748298 0.000000 10 C 3.200176 2.981598 4.423330 10.324819 0.000000 11 C 2.490238 4.472453 5.863311 10.042293 1.558599 12 C 3.541252 2.429310 3.603095 10.334496 1.548933 13 C 4.650013 3.362066 4.201280 11.772552 1.536012 14 C 3.032871 5.406398 6.925538 10.122317 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507936 4.198662 4.377099 12.877848 2.574836 17 C 5.473221 3.653236 4.519132 12.161094 2.547703 18 C 1.378992 6.022148 7.793616 6.865183 4.407852 19 C 6.840796 5.094333 4.849014 14.176887 3.864532 20 C 6.812757 4.642359 4.977034 13.517868 3.841982 21 C 6.040704 2.199888 1.322736 12.280561 3.533174 22 C 2.313651 6.499026 7.976469 7.768111 4.789613 23 C 7.379227 5.254936 5.111216 14.443816 4.328870 24 C 2.457148 6.729940 8.657672 5.389705 5.510406 25 C 6.436837 1.322013 1.355127 11.785016 4.084808 26 C 3.735497 7.964056 9.807260 4.831774 6.813823 27 C 2.838207 6.450386 8.552998 4.833434 5.537783 28 C 4.872703 8.807789 10.731166 3.509085 7.905304 29 C 4.220964 7.461227 9.593905 3.510732 6.830987 30 C 5.068041 8.584792 10.635015 2.595290 7.914026 31 C 6.469445 9.714176 11.780119 1.159790 9.235023 32 H 3.327487 4.962621 5.977129 10.938245 2.141369 33 H 2.951525 2.718515 4.199877 9.345473 2.163476 34 H 3.976342 3.304518 3.917401 10.975250 2.197464 35 H 2.803756 5.331233 7.108107 9.337659 2.827459 36 H 4.066466 5.510928 6.830767 11.083735 2.770464 37 H 3.274991 6.411618 7.883259 10.192305 3.500292 38 H 3.764318 1.996871 4.087490 9.635994 1.934687 39 H 5.242358 3.554702 4.842232 11.456432 2.710672 40 H 7.576874 5.913976 5.370749 15.019904 4.726423 41 H 7.552465 5.229929 5.584466 13.925199 4.710795 42 H 6.364424 3.227649 2.151829 12.875963 3.923151 43 H 3.355993 7.346550 8.722818 7.733460 5.805876 44 H 7.160254 2.101066 2.149709 11.985216 4.924148 45 H 4.091075 8.422454 10.118381 5.633872 7.122900 46 H 2.466958 5.636562 7.806153 5.652138 4.733035 47 H 5.836154 9.788825 11.652417 3.490276 8.894211 48 H 4.853310 7.545070 9.732807 3.492902 7.143035 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849584 4.491621 17 C 3.561993 3.642069 1.394810 3.622535 4.909165 18 C 3.672102 4.400837 5.887072 4.292272 2.217468 19 C 4.449646 4.387737 2.448794 4.871436 5.830569 20 C 4.739867 4.801617 2.438290 4.685710 6.164758 21 C 4.828278 2.528849 3.454653 6.032432 5.409220 22 C 3.915571 4.543216 6.178593 4.770866 2.436467 23 C 5.074371 5.076029 2.792961 5.197871 6.527210 24 C 4.939033 5.509512 7.016597 5.349854 3.585025 25 C 5.612302 3.474088 4.081517 6.530612 6.170596 26 C 6.159488 6.689247 8.322417 6.587526 4.722766 27 C 5.220287 5.693151 7.001659 5.434468 4.122907 28 C 7.352164 7.800750 9.418730 7.671505 5.972016 29 C 6.581474 6.962097 8.269286 6.702014 5.507721 30 C 7.534776 7.920690 9.396838 7.722592 6.301285 31 C 8.915411 9.243643 10.698159 9.036381 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865165 4.224255 3.062791 35 H 2.166128 4.185474 3.545705 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422060 2.716991 3.776157 3.753186 39 H 3.745542 3.883466 2.129417 3.619044 4.932959 40 H 5.164521 5.067023 3.424223 5.655712 6.474244 41 H 5.619643 5.710777 3.422446 5.384838 7.020062 42 H 4.984793 2.864843 3.749555 6.270964 5.561886 43 H 4.950746 5.414048 7.177965 5.814510 3.496235 44 H 6.468159 4.457167 4.879808 7.254313 7.021538 45 H 6.339689 6.909263 8.604568 6.862946 4.847307 46 H 4.573961 5.045271 6.138877 4.715747 3.720022 47 H 8.288877 8.727464 10.410883 8.628972 6.866790 48 H 7.047596 7.361214 8.504335 7.054762 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793877 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154197 6.828296 4.223148 4.787201 22 C 6.651570 7.277216 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766031 1.475713 9.249709 9.138945 25 C 4.674015 4.182129 7.305881 5.286758 4.844205 26 C 9.119997 9.130663 2.510379 10.485506 10.497983 27 C 8.066295 7.523142 2.483068 9.373309 8.901626 28 C 10.307857 10.118174 3.780686 11.666213 11.498528 29 C 9.384198 8.687939 3.762729 10.673093 10.054912 30 C 10.427984 9.922276 4.269928 11.753252 11.299921 31 C 11.775253 11.141330 5.705404 13.085560 12.508587 32 H 2.753707 3.842856 4.310543 3.980999 4.812574 33 H 4.137417 4.473397 3.607839 5.461303 5.725703 34 H 2.924686 4.164680 4.682063 4.205564 5.163171 35 H 4.574978 3.832638 4.105476 5.597483 4.991545 36 H 3.392010 2.997365 5.355273 4.177788 3.849483 37 H 4.569205 4.624481 4.322823 5.536287 5.579587 38 H 3.998267 2.880395 4.907305 5.047644 4.194140 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400895 4.638274 7.077436 4.050050 5.152025 43 H 7.568294 8.314294 2.211832 8.912770 9.570694 44 H 5.558713 4.721623 8.034118 6.054352 5.274916 45 H 9.259389 9.532731 2.740657 10.625309 10.872734 46 H 7.287541 6.551017 2.670796 8.552496 7.921242 47 H 11.248265 11.153819 4.655689 12.614232 12.531879 48 H 9.708744 8.758040 4.630041 10.943866 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794282 8.840246 0.000000 24 C 7.829289 2.538729 9.780065 0.000000 25 C 2.089990 7.711081 5.337752 8.006632 0.000000 26 C 8.953579 3.033740 11.087592 1.400236 9.207901 27 C 7.896577 3.763321 9.716037 1.400044 7.711962 28 C 9.981744 4.413859 12.185017 2.421473 10.024070 29 C 9.042162 4.946636 10.945737 2.421408 8.664299 30 C 10.022885 5.209767 12.122490 2.794416 9.778736 31 C 11.253675 6.621352 13.393878 4.229915 10.857602 32 H 4.831871 4.222488 4.841605 5.693524 5.970050 33 H 3.241121 3.836195 6.112125 4.600712 3.883501 34 H 2.645704 4.503995 5.151885 5.938432 4.135604 35 H 6.340304 4.877279 5.742995 4.911786 6.511196 36 H 6.021302 5.792508 4.343429 6.409691 6.494502 37 H 6.910458 4.659540 5.958468 5.393171 7.551615 38 H 3.708022 5.652587 5.092816 5.579113 3.189905 39 H 4.607729 7.257085 3.370056 7.384759 4.200468 40 H 4.708905 8.511657 2.161045 9.969475 6.012571 41 H 5.595778 9.416786 2.143682 9.809144 5.324032 42 H 1.080353 6.922710 4.875015 8.198079 3.149385 43 H 7.616008 1.079835 9.810050 2.943349 8.514808 44 H 3.134033 8.550222 5.900659 8.599106 1.080329 45 H 9.170557 2.746962 11.342242 2.161771 9.649657 46 H 7.207881 4.023326 8.800288 2.145806 6.904946 47 H 10.881953 5.078142 13.181355 3.404477 10.986241 48 H 9.309638 5.884905 11.086395 3.404585 8.693508 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145124 8.074220 7.523539 8.389465 33 H 5.741848 4.807113 6.813713 6.044123 6.944312 34 H 7.004611 6.341964 8.210356 7.650968 8.496090 35 H 6.206998 4.750888 7.156709 5.931125 7.039575 36 H 7.668302 6.413762 8.735326 7.651630 8.729684 37 H 6.494833 5.649312 7.607938 6.895922 7.784558 38 H 6.938035 5.164383 7.776957 6.238535 7.474540 39 H 8.777684 6.964130 9.657512 8.036338 9.329512 40 H 11.147368 10.200573 12.376788 11.527570 12.552413 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254221 8.431759 10.364975 9.635345 10.539088 43 H 2.931798 4.299636 4.260698 5.300785 5.285371 44 H 9.803775 8.154148 10.512501 8.987105 10.140365 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257940 3.317148 0.000000 34 H 9.859985 2.596391 1.778836 0.000000 35 H 8.288800 3.058564 4.272308 4.725600 0.000000 36 H 10.016821 2.494692 4.740904 4.534349 1.776170 37 H 9.103404 2.476314 4.895688 4.856779 1.774556 38 H 8.640480 4.034845 2.565179 3.477634 3.474084 39 H 10.479692 4.295678 4.508388 4.620573 3.509666 40 H 13.911387 4.513899 6.141293 4.680249 6.475768 41 H 12.960234 5.787052 6.573644 6.163893 5.544893 42 H 11.818365 4.753975 3.635545 2.542193 6.738442 43 H 6.625763 5.158463 4.667436 5.278370 5.935439 44 H 11.123773 6.907357 4.773285 5.187207 7.119065 45 H 4.584177 6.831624 6.000080 7.059218 6.641309 46 H 4.599204 5.581948 4.261148 5.806861 3.945455 47 H 2.674588 8.949799 7.729732 9.069289 8.158047 48 H 2.675619 8.054459 6.494134 8.154318 6.174962 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811596 0.000000 39 H 3.131733 4.675452 2.403589 0.000000 40 H 4.990389 6.194772 6.024046 4.948079 0.000000 41 H 4.508957 6.276578 4.742866 2.495742 4.297129 42 H 6.247705 7.042043 4.524317 5.262438 4.303725 43 H 6.831712 5.626789 6.640843 8.315166 9.350494 44 H 7.181756 8.308142 3.714360 4.576914 6.810725 45 H 7.951009 6.659852 7.492062 9.290214 11.199501 46 H 5.617866 5.090035 4.205340 5.936283 9.431976 47 H 9.705048 8.495830 8.823666 10.718790 13.287663 48 H 7.919584 7.341578 6.292838 8.001162 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050894 0.000000 43 H 10.459955 7.592910 0.000000 44 H 5.556137 4.165025 9.356874 0.000000 45 H 11.634947 9.349062 2.297742 10.327103 0.000000 46 H 8.420653 7.812058 4.764501 7.317577 4.293871 47 H 13.172280 11.218708 4.718791 11.484627 2.456187 48 H 10.454770 9.996618 6.316765 8.893065 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619644374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198203802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000334 -0.000002699 -0.000001823 2 9 0.000000207 -0.000001825 -0.000000435 3 9 -0.000000242 0.000001424 0.000000077 4 8 -0.000000179 0.000001257 0.000000419 5 7 0.000000096 -0.000000690 0.000002436 6 7 0.000000078 -0.000000303 -0.000001196 7 7 -0.000000005 0.000000443 0.000003260 8 7 0.000000087 -0.000000532 0.000004250 9 7 -0.000000173 0.000001636 -0.000000109 10 6 -0.000000020 0.000000093 0.000000128 11 6 0.000000027 -0.000000276 -0.000001388 12 6 0.000000141 -0.000000990 0.000001093 13 6 -0.000000093 0.000000485 -0.000000005 14 6 -0.000000133 0.000000863 -0.000002412 15 6 0.000000083 -0.000000923 -0.000001346 16 6 0.000000097 -0.000000499 -0.000000137 17 6 -0.000000208 0.000001824 0.000000377 18 6 0.000000116 -0.000001182 -0.000001297 19 6 0.000000032 -0.000000217 -0.000000160 20 6 -0.000000314 0.000002148 0.000000323 21 6 0.000000308 -0.000001483 0.000003047 22 6 0.000000333 -0.000002429 -0.000001562 23 6 -0.000000082 0.000001154 0.000000095 24 6 0.000000062 -0.000000555 -0.000001046 25 6 -0.000000082 0.000000378 0.000004158 26 6 0.000000227 -0.000001314 -0.000001364 27 6 -0.000000102 0.000000806 -0.000000509 28 6 0.000000109 -0.000000738 -0.000001241 29 6 -0.000000091 0.000001344 -0.000000147 30 6 0.000000008 0.000000592 -0.000000577 31 6 -0.000000383 0.000001068 -0.000000177 32 1 0.000000162 -0.000001089 -0.000001749 33 1 0.000000152 -0.000001146 0.000001247 34 1 0.000000280 -0.000001999 0.000000753 35 1 -0.000000241 0.000001685 -0.000002112 36 1 -0.000000200 0.000001335 -0.000002422 37 1 -0.000000099 0.000000549 -0.000003451 38 1 -0.000000192 0.000001381 0.000001442 39 1 -0.000000344 0.000002583 0.000000495 40 1 0.000000134 -0.000001008 -0.000000348 41 1 -0.000000432 0.000003188 0.000000516 42 1 0.000000303 -0.000002238 0.000002769 43 1 0.000000457 -0.000003329 -0.000001675 44 1 -0.000000131 0.000001228 0.000004982 45 1 0.000000296 -0.000002371 -0.000001826 46 1 -0.000000192 0.000001370 -0.000000210 47 1 0.000000151 -0.000001375 -0.000001389 48 1 -0.000000342 0.000002377 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000075 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 55 57 95 101 102 120 153 DE= -2.00D-11 DEPred=-5.79D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00267 0.00295 0.00311 0.00453 0.00475 Eigenvalues --- 0.00601 0.00981 0.01143 0.01515 0.01670 Eigenvalues --- 0.01725 0.01867 0.01976 0.02045 0.02073 Eigenvalues --- 0.02105 0.02152 0.02169 0.02186 0.02204 Eigenvalues --- 0.02211 0.02218 0.02234 0.02247 0.02261 Eigenvalues --- 0.02277 0.02283 0.02331 0.02395 0.02468 Eigenvalues --- 0.02534 0.02789 0.02841 0.03925 0.04319 Eigenvalues --- 0.04995 0.05208 0.05561 0.05584 0.05655 Eigenvalues --- 0.05687 0.05998 0.06499 0.06872 0.07071 Eigenvalues --- 0.07958 0.08225 0.08458 0.09291 0.12339 Eigenvalues --- 0.13267 0.14124 0.15081 0.15404 0.15705 Eigenvalues --- 0.15933 0.15981 0.15988 0.16004 0.16008 Eigenvalues --- 0.16032 0.16052 0.16128 0.16381 0.16512 Eigenvalues --- 0.17553 0.19322 0.20067 0.21293 0.21846 Eigenvalues --- 0.22086 0.22580 0.22776 0.23203 0.23750 Eigenvalues --- 0.24221 0.24387 0.24425 0.24863 0.24979 Eigenvalues --- 0.25164 0.25522 0.25822 0.26615 0.27391 Eigenvalues --- 0.27951 0.29568 0.29736 0.31506 0.32362 Eigenvalues --- 0.32620 0.33244 0.33801 0.34402 0.34510 Eigenvalues --- 0.34643 0.34658 0.34786 0.35061 0.35279 Eigenvalues --- 0.35410 0.35504 0.35553 0.35605 0.35673 Eigenvalues --- 0.35699 0.35777 0.36001 0.36063 0.36320 Eigenvalues --- 0.37263 0.39448 0.42025 0.42182 0.42724 Eigenvalues --- 0.43014 0.43593 0.44419 0.45782 0.46097 Eigenvalues --- 0.46529 0.46648 0.47344 0.47669 0.47852 Eigenvalues --- 0.48171 0.49035 0.49288 0.50863 0.51627 Eigenvalues --- 0.52601 0.53675 0.55019 0.55803 0.61473 Eigenvalues --- 0.63508 0.67530 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.61420010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67195707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 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D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.792801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710337 2.595258 2 9 0 -3.549837 -0.978247 1.772326 3 9 0 -6.993178 -0.952019 -1.392043 4 8 0 -0.814880 0.230105 -1.271340 5 7 0 -2.110108 2.017354 0.699236 6 7 0 1.553249 -1.056704 0.251096 7 7 0 -1.842817 2.724446 -0.423185 8 7 0 -3.649939 3.570791 0.627727 9 7 0 8.624542 1.004007 -1.667025 10 6 0 -1.512283 -0.225094 -0.138759 11 6 0 -0.879973 -1.585513 0.283937 12 6 0 -1.358433 0.815112 0.998561 13 6 0 -2.998291 -0.432519 -0.467525 14 6 0 -0.816999 -2.562790 -0.894331 15 6 0 0.486861 -1.414892 0.895944 16 6 0 -3.943199 -0.794322 0.490850 17 6 0 -3.470592 -0.256779 -1.768118 18 6 0 2.655286 -0.987988 1.077177 19 6 0 -5.286949 -0.974759 0.214101 20 6 0 -4.810330 -0.427864 -2.099013 21 6 0 -3.193795 2.528156 1.301875 22 6 0 2.412476 -1.306144 2.384753 23 6 0 -5.696812 -0.783872 -1.096148 24 6 0 3.949633 -0.574725 0.501323 25 6 0 -2.793053 3.643551 -0.419565 26 6 0 5.148122 -0.723179 1.210016 27 6 0 3.983977 -0.018703 -0.783116 28 6 0 6.352236 -0.316870 0.657965 29 6 0 5.183014 0.389075 -1.346128 30 6 0 6.372920 0.242767 -0.624796 31 6 0 7.618196 0.663597 -1.201727 32 1 0 -1.533999 -2.002949 1.054645 33 1 0 -0.303028 1.077074 1.095214 34 1 0 -1.721741 0.427245 1.949166 35 1 0 -0.154815 -2.176438 -1.669793 36 1 0 -1.811695 -2.712811 -1.320744 37 1 0 -0.436247 -3.529559 -0.556730 38 1 0 -1.005258 1.178567 -1.369887 39 1 0 -2.756047 0.014987 -2.535247 40 1 0 -5.984592 -1.252100 0.993843 41 1 0 -5.164891 -0.289048 -3.112973 42 1 0 -3.601872 2.117707 2.214108 43 1 0 3.096833 -1.312793 3.220011 44 1 0 -2.862569 4.390562 -1.196902 45 1 0 5.149737 -1.171023 2.197622 46 1 0 3.056683 0.090810 -1.332849 47 1 0 7.276219 -0.436432 1.212068 48 1 0 5.201975 0.821378 -2.340109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603197 4.266616 6.291531 0.000000 5 N 5.071079 3.492559 6.085639 2.958892 0.000000 6 N 2.560267 5.325578 8.703579 3.095436 4.803212 7 N 5.961697 4.630780 6.401664 2.828030 1.353237 8 N 7.154734 4.691895 5.975996 4.775374 2.188461 9 N 9.349832 12.805232 15.742136 9.479356 11.038966 10 C 3.851541 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370362 2.391567 3.829668 12 C 3.661426 2.935490 6.370879 2.406269 1.449137 13 C 5.012201 2.370434 4.133248 2.419189 2.855185 14 C 3.922257 4.134034 6.402148 2.818227 5.018895 15 C 1.745966 4.153750 7.835824 3.016234 4.308510 16 C 5.231406 1.353049 3.587831 3.733784 3.362911 17 C 6.247537 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243948 9.959479 4.363638 5.646583 19 C 6.538405 2.333588 2.343382 4.863911 4.390947 20 C 7.394978 4.108410 2.353587 4.132988 4.593527 21 C 5.937446 3.555693 5.814132 4.190669 1.341071 22 C 1.716224 6.002646 10.141791 5.113013 5.860066 23 C 7.493174 3.588235 1.340296 4.989199 4.892312 24 C 3.982659 7.617108 11.111810 5.146909 6.593824 25 C 7.096640 5.170893 6.301272 4.036125 2.088695 26 C 4.708263 8.719847 12.419108 6.528650 7.775173 27 C 4.968183 8.013074 11.033576 4.830041 6.593995 28 C 6.082093 9.986505 13.516880 7.442376 8.778472 29 C 6.286813 9.373207 12.249910 6.000466 7.747544 30 C 6.761081 10.280962 13.441308 7.216831 8.767211 31 C 8.192485 11.673286 14.701657 8.444497 10.004310 32 H 2.777003 2.372484 6.073992 3.303615 4.076893 33 H 3.338455 3.901871 7.420363 2.565137 2.075202 34 H 3.336934 2.312708 6.391721 3.351554 2.059515 35 H 4.386444 4.980965 6.952665 2.527034 5.198399 36 H 4.789849 3.949295 5.472956 3.107545 5.152070 37 H 3.830208 4.650605 7.094703 3.845661 5.928533 38 H 5.213131 4.582601 6.355713 0.972386 2.491089 39 H 6.453402 4.491303 4.493917 2.326342 3.858573 40 H 6.945158 2.570810 2.607633 5.835573 5.078164 41 H 8.347634 5.191295 2.596876 4.752234 5.402234 42 H 5.814335 3.127749 5.824818 4.845483 2.128442 43 H 2.453393 6.810722 11.099979 6.152582 6.675060 44 H 8.044189 6.173554 6.755974 4.637668 3.129481 45 H 4.442693 8.712097 12.664283 7.040846 8.069465 46 H 4.894765 7.377743 10.103994 3.874556 5.876790 47 H 6.784173 10.854075 14.514232 8.489846 9.715308 48 H 7.107570 9.835903 12.359835 6.139577 8.008404 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973430 2.255307 0.000000 9 N 7.611104 10.680480 12.748222 0.000000 10 C 3.200164 2.981599 4.423327 10.324800 0.000000 11 C 2.490239 4.472453 5.863308 10.042294 1.558598 12 C 3.541227 2.429310 3.603095 10.334448 1.548934 13 C 4.650005 3.362070 4.201276 11.772539 1.536012 14 C 3.032882 5.406398 6.925534 10.122341 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507928 4.198665 4.377094 12.877831 2.574837 17 C 5.473216 3.653245 4.519129 12.161089 2.547703 18 C 1.378991 6.022141 7.793609 6.865181 4.407850 19 C 6.840789 5.094339 4.849012 14.176873 3.864532 20 C 6.812752 4.642369 4.977034 13.517865 3.841982 21 C 6.040677 2.199887 1.322737 12.280492 3.533170 22 C 2.313651 6.499053 7.976498 7.768106 4.789626 23 C 7.379221 5.254945 5.111215 14.443809 4.328870 24 C 2.457147 6.729912 8.657643 5.389703 5.510397 25 C 6.436810 1.322013 1.355127 11.784941 4.084806 26 C 3.735489 7.964087 9.807300 4.831774 6.813830 27 C 2.838217 6.450267 8.552872 4.833433 5.537749 28 C 4.872697 8.807802 10.731185 3.509084 7.905305 29 C 4.220971 7.461104 9.593773 3.510731 6.830954 30 C 5.068041 8.584737 10.634955 2.595290 7.914010 31 C 6.469444 9.714113 11.780049 1.159791 9.235005 32 H 3.327488 4.962622 5.977127 10.938247 2.141368 33 H 2.951492 2.718514 4.199880 9.345416 2.163476 34 H 3.976318 3.304518 3.917401 10.975202 2.197464 35 H 2.803766 5.331232 7.108103 9.337685 2.827459 36 H 4.066475 5.510929 6.830764 11.083758 2.770464 37 H 3.275010 6.411618 7.883256 10.192344 3.500292 38 H 3.764303 1.996870 4.087485 9.635964 1.934687 39 H 5.242353 3.554710 4.842230 11.456430 2.710671 40 H 7.576866 5.913982 5.370747 15.019888 4.726424 41 H 7.552461 5.229941 5.584467 13.925201 4.710795 42 H 6.364399 3.227649 2.151829 12.875897 3.923147 43 H 3.355993 7.346585 8.722859 7.733450 5.805892 44 H 7.160227 2.101066 2.149709 11.985136 4.924146 45 H 4.091058 8.422536 10.118482 5.633873 7.122919 46 H 2.466978 5.636366 7.805953 5.652138 4.732979 47 H 5.836145 9.788872 11.652478 3.490275 8.894221 48 H 4.853322 7.544889 9.732610 3.492902 7.142989 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849589 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292273 2.217467 19 C 4.449644 4.387739 2.448794 4.871439 5.830566 20 C 4.739864 4.801620 2.438290 4.685708 6.164757 21 C 4.828275 2.528849 3.454648 6.032430 5.409218 22 C 3.915571 4.543237 6.178601 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197871 6.527207 24 C 4.939033 5.509488 7.016591 5.349863 3.585024 25 C 5.612299 3.474088 4.081516 6.530610 6.170596 26 C 6.159478 6.689268 8.322420 6.587496 4.722760 27 C 5.220297 5.693062 7.001636 5.434529 4.122912 28 C 7.352156 7.800756 9.418730 7.671487 5.972011 29 C 6.581483 6.962011 8.269263 6.702073 5.507725 30 C 7.534777 7.920649 9.396827 7.722612 6.301284 31 C 8.915412 9.243597 10.698146 9.036403 7.718567 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062787 35 H 2.166128 4.185472 3.545709 1.090457 2.752219 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223503 2.422061 2.716991 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619040 4.932959 40 H 5.164520 5.067024 3.424223 5.655716 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984790 2.864843 3.749549 6.270962 5.561884 43 H 4.950746 5.414075 7.177976 5.814497 3.496235 44 H 6.468156 4.457166 4.879808 7.254310 7.021537 45 H 6.339668 6.909323 8.604578 6.862880 4.847293 46 H 4.573982 5.045129 6.138841 4.715856 3.720032 47 H 8.288865 8.727495 10.410889 8.628933 6.866783 48 H 7.047612 7.361094 8.504304 7.054850 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793877 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501175 4.154195 6.828287 4.223145 4.787200 22 C 6.651574 7.277225 1.367455 8.006415 8.546606 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766029 1.475713 9.249701 9.138943 25 C 4.674014 4.182132 7.305874 5.286761 4.844210 26 C 9.119999 9.130665 2.510378 10.485506 10.497983 27 C 8.066269 7.523132 2.483067 9.373289 8.901620 28 C 10.307855 10.118174 3.780685 11.666210 11.498528 29 C 9.384172 8.687928 3.762728 10.673072 10.054907 30 C 10.427969 9.922271 4.269926 11.753240 11.299918 31 C 11.775237 11.141325 5.705402 13.085547 12.508584 32 H 2.753704 3.842850 4.310542 3.980994 4.812567 33 H 4.137418 4.473399 3.607828 5.461304 5.725705 34 H 2.924686 4.164681 4.682052 4.205564 5.163172 35 H 4.574984 3.832641 4.105476 5.597489 4.991549 36 H 3.392017 2.997362 5.355274 4.177794 3.849480 37 H 4.569207 4.624478 4.322825 5.536288 5.579583 38 H 3.998266 2.880396 4.907307 5.047644 4.194141 39 H 3.349862 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400887 4.638269 7.077427 4.050044 5.152021 43 H 7.568301 8.314305 2.211831 8.912775 9.570702 44 H 5.558713 4.721626 8.034112 6.054356 5.274923 45 H 9.259399 9.532734 2.740654 10.625313 10.872732 46 H 7.287502 6.551000 2.670796 8.552466 7.921232 47 H 11.248271 11.153822 4.655688 12.614235 12.531880 48 H 9.708708 8.758026 4.630040 10.943839 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877845 0.000000 23 C 4.794281 8.840249 0.000000 24 C 7.829261 2.538727 9.780060 0.000000 25 C 2.089990 7.711110 5.337757 8.006604 0.000000 26 C 8.953613 3.033746 11.087591 1.400236 9.207939 27 C 7.896461 3.763311 9.716026 1.400044 7.711836 28 C 9.981759 4.413861 12.185014 2.421472 10.024087 29 C 9.042041 4.946628 10.945726 2.421408 8.664166 30 C 10.022829 5.209763 12.122483 2.794415 9.778677 31 C 11.253611 6.621347 13.393870 4.229914 10.857533 32 H 4.831869 4.222487 4.841598 5.693524 5.970049 33 H 3.241124 3.836222 6.112127 4.600682 3.883503 34 H 2.645705 4.504012 5.151886 5.938407 4.135604 35 H 6.340300 4.877268 5.742999 4.911795 6.511193 36 H 6.021300 5.792498 4.343431 6.409699 6.494499 37 H 6.910455 4.659519 5.958466 5.393187 7.551613 38 H 3.708018 5.652611 5.092817 5.579104 3.189901 39 H 4.607727 7.257094 3.370056 7.384759 4.200471 40 H 4.708903 8.511657 2.161045 9.969466 6.012574 41 H 5.595779 9.416792 2.143682 9.809144 5.324039 42 H 1.080353 6.922735 4.875010 8.198052 3.149384 43 H 7.616044 1.079835 9.810055 2.943344 8.514847 44 H 3.134032 8.550252 5.900665 8.599078 1.080329 45 H 9.170649 2.746975 11.342241 2.161770 9.649752 46 H 7.207697 4.023313 8.800271 2.145806 6.904742 47 H 10.882006 5.078148 13.181355 3.404476 10.986298 48 H 9.309462 5.884894 11.086380 3.404585 8.693309 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805343 6.145133 8.074214 7.523547 8.389466 33 H 5.741874 4.807001 6.813722 6.044017 6.944263 34 H 7.004629 6.341880 8.210360 7.650886 8.496049 35 H 6.206964 4.750959 7.156687 5.931192 7.039595 36 H 7.668274 6.413818 8.735307 7.651685 8.729702 37 H 6.494793 5.649402 7.607915 6.896009 7.784590 38 H 6.938056 5.164322 7.776968 6.238475 7.474516 39 H 8.777686 6.964124 9.657513 8.036332 9.329510 40 H 11.147368 10.200550 12.376785 11.527547 12.552399 41 H 11.190842 9.444740 12.118786 10.519540 11.815031 42 H 9.254254 8.431649 10.364990 9.635230 10.539034 43 H 2.931810 4.299618 4.260703 5.300767 5.285362 44 H 9.803814 8.154019 10.512520 8.986966 10.140304 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257887 3.317149 0.000000 34 H 9.859939 2.596393 1.778836 0.000000 35 H 8.288823 3.058564 4.272302 4.725598 0.000000 36 H 10.016843 2.494692 4.740902 4.534352 1.776170 37 H 9.103441 2.476313 4.895685 4.856779 1.774556 38 H 8.640453 4.034844 2.565180 3.477634 3.474083 39 H 10.479690 4.295671 4.508390 4.620573 3.509667 40 H 13.911372 4.513895 6.141294 4.680250 6.475774 41 H 12.960236 5.787044 6.573648 6.163896 5.544896 42 H 11.818303 4.753973 3.635548 2.542194 6.738439 43 H 6.625753 5.158462 4.667470 5.278393 5.935426 44 H 11.123701 6.907355 4.773285 5.187207 7.119062 45 H 4.584178 6.831605 6.000157 7.059277 6.641238 46 H 4.599205 5.581964 4.260969 5.806732 3.945588 47 H 2.674587 8.949788 7.729770 9.069318 8.158003 48 H 2.675619 8.054472 6.493988 8.154205 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131725 4.675447 2.403590 0.000000 40 H 4.990397 6.194774 6.024046 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247704 7.042040 4.524312 5.262435 4.303719 43 H 6.831701 5.626764 6.640872 8.315179 9.350497 44 H 7.181753 8.308139 3.714356 4.576917 6.810729 45 H 7.950946 6.659757 7.492106 9.290215 11.199506 46 H 5.617965 5.090186 4.205229 5.936273 9.431943 47 H 9.705010 8.495776 8.823694 10.718793 13.287665 48 H 7.919669 7.341705 6.292746 8.001154 11.855540 41 42 43 44 45 41 H 0.000000 42 H 6.050892 0.000000 43 H 10.459963 7.592945 0.000000 44 H 5.556147 4.165025 9.356915 0.000000 45 H 11.634941 9.349154 2.297780 10.327200 0.000000 46 H 8.420654 7.811886 4.764477 7.317368 4.293870 47 H 13.172279 11.218760 4.718804 11.484687 2.456189 48 H 10.454773 9.996453 6.316743 8.892854 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628126 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624987728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203546943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1433 726. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000002677 -0.000001696 2 9 0.000000279 -0.000001834 -0.000000322 3 9 -0.000000210 0.000001472 0.000000079 4 8 -0.000000238 0.000001344 0.000000473 5 7 -0.000000031 -0.000000675 0.000002328 6 7 -0.000000077 -0.000000356 -0.000001134 7 7 -0.000000103 0.000000420 0.000003122 8 7 0.000000263 -0.000000696 0.000004246 9 7 -0.000000290 0.000001590 -0.000000028 10 6 0.000000005 0.000000157 0.000000011 11 6 0.000000072 -0.000000360 -0.000001412 12 6 0.000000204 -0.000001054 0.000001108 13 6 -0.000000063 0.000000451 0.000000232 14 6 -0.000000175 0.000000947 -0.000002350 15 6 0.000000148 -0.000000965 -0.000001581 16 6 0.000000164 -0.000000443 -0.000000340 17 6 -0.000000272 0.000001810 0.000000258 18 6 0.000000334 -0.000001082 -0.000001173 19 6 -0.000000119 -0.000000197 -0.000000273 20 6 -0.000000246 0.000002153 0.000000310 21 6 0.000000148 -0.000001313 0.000003289 22 6 0.000000302 -0.000002468 -0.000001671 23 6 -0.000000134 0.000001089 0.000000205 24 6 0.000000032 -0.000000582 -0.000001066 25 6 0.000000068 0.000000419 0.000004117 26 6 0.000000067 -0.000001297 -0.000001421 27 6 -0.000000107 0.000000715 -0.000000349 28 6 0.000000084 -0.000000678 -0.000001135 29 6 -0.000000233 0.000001286 -0.000000260 30 6 -0.000000149 0.000000496 -0.000000427 31 6 0.000000072 0.000001260 -0.000000407 32 1 0.000000125 -0.000001125 -0.000001719 33 1 0.000000172 -0.000001125 0.000001241 34 1 0.000000253 -0.000002008 0.000000775 35 1 -0.000000251 0.000001676 -0.000002098 36 1 -0.000000222 0.000001331 -0.000002444 37 1 -0.000000085 0.000000531 -0.000003471 38 1 -0.000000136 0.000001405 0.000001417 39 1 -0.000000348 0.000002590 0.000000483 40 1 0.000000162 -0.000000988 -0.000000346 41 1 -0.000000426 0.000003199 0.000000530 42 1 0.000000297 -0.000002315 0.000002783 43 1 0.000000446 -0.000003334 -0.000001682 44 1 -0.000000146 0.000001222 0.000004993 45 1 0.000000299 -0.000002303 -0.000001784 46 1 -0.000000183 0.000001284 -0.000000265 47 1 0.000000175 -0.000001284 -0.000001349 48 1 -0.000000289 0.000002309 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001367 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 0.000000051 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 57 65 95 101 102 120 144 154 DE= 2.64D-11 DEPred=-7.79D-11 R=-3.38D-01 Trust test=-3.38D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00233 0.00270 0.00333 0.00448 0.00460 Eigenvalues --- 0.00600 0.00979 0.01142 0.01513 0.01694 Eigenvalues --- 0.01736 0.01825 0.01901 0.02040 0.02080 Eigenvalues --- 0.02103 0.02151 0.02166 0.02186 0.02198 Eigenvalues --- 0.02209 0.02217 0.02235 0.02244 0.02262 Eigenvalues --- 0.02277 0.02283 0.02333 0.02361 0.02473 Eigenvalues --- 0.02530 0.02768 0.02832 0.03910 0.04286 Eigenvalues --- 0.04996 0.05218 0.05571 0.05575 0.05634 Eigenvalues --- 0.05687 0.05966 0.06496 0.06872 0.07122 Eigenvalues --- 0.07948 0.08242 0.08440 0.09281 0.12263 Eigenvalues --- 0.13258 0.14205 0.15018 0.15404 0.15624 Eigenvalues --- 0.15930 0.15983 0.15989 0.16004 0.16007 Eigenvalues --- 0.16028 0.16052 0.16131 0.16388 0.16475 Eigenvalues --- 0.17528 0.19229 0.19612 0.21346 0.21829 Eigenvalues --- 0.22001 0.22593 0.22779 0.23142 0.23762 Eigenvalues --- 0.24159 0.24320 0.24414 0.24858 0.24973 Eigenvalues --- 0.25168 0.25515 0.25804 0.26538 0.27363 Eigenvalues --- 0.27988 0.29378 0.29721 0.31520 0.32300 Eigenvalues --- 0.32530 0.33223 0.33830 0.34410 0.34507 Eigenvalues --- 0.34603 0.34662 0.34792 0.34947 0.35292 Eigenvalues --- 0.35404 0.35503 0.35553 0.35591 0.35655 Eigenvalues --- 0.35700 0.35759 0.36001 0.36045 0.36291 Eigenvalues --- 0.37378 0.39465 0.41996 0.42236 0.42712 Eigenvalues --- 0.42840 0.43591 0.44344 0.45771 0.46022 Eigenvalues --- 0.46477 0.46664 0.47362 0.47616 0.47853 Eigenvalues --- 0.48159 0.49085 0.49313 0.50741 0.51592 Eigenvalues --- 0.52562 0.53653 0.54963 0.55802 0.61489 Eigenvalues --- 0.63550 0.67146 1.28298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.33562907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32512913D-03 Quartic linear search produced a step of -0.69604. Iteration 1 RMS(Cart)= 0.00005640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 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0.00000 0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00001 -0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00000 0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 0.00000 0.00000 -0.75214 D7 1.36228 -0.00000 -0.00000 0.00000 0.00000 1.36228 D8 3.03666 0.00000 0.00000 0.00000 0.00001 3.03667 D9 0.01063 0.00000 -0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 0.00000 0.00000 -0.00000 0.00000 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 0.00000 3.11938 D13 1.96926 0.00000 0.00001 0.00000 0.00001 1.96927 D14 -2.22896 0.00000 0.00001 0.00000 0.00001 -2.22896 D15 -0.16453 0.00000 0.00001 0.00000 0.00001 -0.16452 D16 -0.01686 -0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 -0.00000 -0.00000 -0.00001 -3.02801 D19 0.11925 -0.00000 -0.00001 -0.00000 -0.00001 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00001 0.00000 -0.00000 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 -0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 -0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 -0.00000 -0.00000 -0.00001 -0.91328 D31 1.25625 0.00000 -0.00000 -0.00000 -0.00001 1.25624 D32 -2.98096 -0.00000 -0.00000 -0.00000 -0.00001 -2.98096 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00001 -2.98384 D34 -0.81430 0.00000 -0.00000 -0.00000 -0.00001 -0.81431 D35 1.23167 -0.00000 -0.00000 -0.00000 -0.00001 1.23167 D36 1.18260 -0.00000 -0.00000 -0.00000 -0.00001 1.18259 D37 -2.93106 0.00000 -0.00000 -0.00000 -0.00001 -2.93107 D38 -0.88509 0.00000 -0.00000 -0.00000 -0.00001 -0.88509 D39 1.23354 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96962 0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D49 0.07176 0.00000 -0.00000 -0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 -0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 -0.00000 -0.00000 -1.99052 D52 -0.96256 0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 -0.00000 -0.00000 -0.00000 1.11830 D55 -0.98360 -0.00000 -0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 -0.00000 -0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02212 0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 -0.00000 -0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 -0.00000 -0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93025 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0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 -0.00001 -0.00000 -0.00001 -3.12306 D87 3.13052 -0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 -0.00000 0.00396 D89 -2.92865 -0.00000 -0.00007 -0.00000 -0.00007 -2.92871 D90 0.21466 -0.00000 -0.00006 -0.00000 -0.00007 0.21459 D91 0.22804 -0.00000 -0.00007 -0.00000 -0.00007 0.22797 D92 -2.91184 -0.00000 -0.00007 -0.00000 -0.00007 -2.91191 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.735016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710299 2.595259 2 9 0 -3.549844 -0.978285 1.772311 3 9 0 -6.993170 -0.952029 -1.392075 4 8 0 -0.814880 0.230140 -1.271321 5 7 0 -2.110136 2.017351 0.699269 6 7 0 1.553257 -1.056701 0.251091 7 7 0 -1.842843 2.724459 -0.423141 8 7 0 -3.649973 3.570783 0.627776 9 7 0 8.624564 1.003940 -1.667053 10 6 0 -1.512286 -0.225081 -0.138751 11 6 0 -0.879967 -1.585501 0.283930 12 6 0 -1.358453 0.815111 0.998584 13 6 0 -2.998291 -0.432514 -0.467528 14 6 0 -0.816986 -2.562762 -0.894350 15 6 0 0.486866 -1.414877 0.895939 16 6 0 -3.943201 -0.794341 0.490836 17 6 0 -3.470588 -0.256755 -1.768120 18 6 0 2.655292 -0.987975 1.077175 19 6 0 -5.286948 -0.974784 0.214078 20 6 0 -4.810322 -0.427846 -2.099025 21 6 0 -3.193827 2.528140 1.301911 22 6 0 2.412475 -1.306112 2.384754 23 6 0 -5.696807 -0.783877 -1.096170 24 6 0 3.949643 -0.574728 0.501317 25 6 0 -2.793083 3.643561 -0.419513 26 6 0 5.148120 -0.723102 1.210046 27 6 0 3.984002 -0.018802 -0.783163 28 6 0 6.352237 -0.316810 0.657990 29 6 0 5.183042 0.388959 -1.346181 30 6 0 6.372937 0.242730 -0.624813 31 6 0 7.618216 0.663543 -1.201750 32 1 0 -1.533991 -2.002952 1.054633 33 1 0 -0.303051 1.077081 1.095248 34 1 0 -1.721765 0.427229 1.949181 35 1 0 -0.154807 -2.176396 -1.669809 36 1 0 -1.811681 -2.712787 -1.320763 37 1 0 -0.436226 -3.529532 -0.556761 38 1 0 -1.005264 1.178601 -1.369856 39 1 0 -2.756041 0.015030 -2.535241 40 1 0 -5.984592 -1.252144 0.993811 41 1 0 -5.164880 -0.289014 -3.112984 42 1 0 -3.601907 2.117677 2.214136 43 1 0 3.096829 -1.312756 3.220015 44 1 0 -2.862599 4.390582 -1.196840 45 1 0 5.149725 -1.170866 2.197688 46 1 0 3.056717 0.090652 -1.332923 47 1 0 7.276211 -0.436310 1.212122 48 1 0 5.202015 0.821187 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603179 4.266616 6.291532 0.000000 5 N 5.071051 3.492565 6.085635 2.958891 0.000000 6 N 2.560267 5.325589 8.703584 3.095443 4.803239 7 N 5.961667 4.630785 6.401661 2.828029 1.353237 8 N 7.154706 4.691909 5.976001 4.775376 2.188461 9 N 9.349834 12.805259 15.742143 9.479372 11.039034 10 C 3.851526 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116445 6.370363 2.391567 3.829669 12 C 3.661400 2.935493 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922271 4.134025 6.402144 2.818229 5.018894 15 C 1.745966 4.153753 7.835826 3.016230 4.308513 16 C 5.231401 1.353049 3.587831 3.733785 3.362912 17 C 6.247531 3.614075 3.610181 2.745297 3.620827 18 C 2.535068 6.243958 9.959483 4.363637 5.646601 19 C 6.538404 2.333588 2.343382 4.863912 4.390946 20 C 7.394975 4.108410 2.353587 4.132989 4.593521 21 C 5.937420 3.555705 5.814133 4.190671 1.341070 22 C 1.716224 6.002650 10.141793 5.113001 5.860059 23 C 7.493173 3.588235 1.340296 4.989200 4.892308 24 C 3.982660 7.617124 11.111815 5.146915 6.593859 25 C 7.096609 5.170903 6.301274 4.036126 2.088695 26 C 4.708263 8.719852 12.419112 6.528646 7.775169 27 C 4.968187 8.013107 11.033585 4.830066 6.594092 28 C 6.082093 9.986514 13.516884 7.442376 8.778484 29 C 6.286816 9.373241 12.249918 6.000492 7.747644 30 C 6.761084 10.280985 13.441315 7.216844 8.767269 31 C 8.192488 11.673311 14.701663 8.444512 10.004374 32 H 2.777005 2.372481 6.073998 3.303616 4.076893 33 H 3.338421 3.901872 7.420361 2.565137 2.075202 34 H 3.336913 2.312709 6.391718 3.351554 2.059515 35 H 4.386457 4.980957 6.952656 2.527034 5.198399 36 H 4.789860 3.949280 5.472950 3.107551 5.152068 37 H 3.830233 4.650598 7.094702 3.845661 5.928533 38 H 5.213108 4.582604 6.355714 0.972386 2.491088 39 H 6.453395 4.491303 4.493917 2.326343 3.858567 40 H 6.945158 2.570809 2.607633 5.835573 5.078165 41 H 8.347631 5.191295 2.596876 4.752235 5.402226 42 H 5.814312 3.127763 5.824819 4.845485 2.128442 43 H 2.453391 6.810725 11.099980 6.152568 6.675048 44 H 8.044159 6.173564 6.755978 4.637670 3.129481 45 H 4.442692 8.712091 12.664288 7.040835 8.069422 46 H 4.894770 7.377788 10.104005 3.874599 5.876934 47 H 6.784172 10.854078 14.514236 8.489841 9.715296 48 H 7.107574 9.835945 12.359845 6.139613 8.008539 6 7 8 9 10 6 N 0.000000 7 N 5.126915 0.000000 8 N 6.973457 2.255306 0.000000 9 N 7.611104 10.680549 12.748301 0.000000 10 C 3.200176 2.981599 4.423330 10.324822 0.000000 11 C 2.490238 4.472453 5.863312 10.042293 1.558599 12 C 3.541254 2.429310 3.603095 10.334501 1.548933 13 C 4.650012 3.362069 4.201281 11.772554 1.536012 14 C 3.032871 5.406398 6.925537 10.122317 2.553258 15 C 1.296654 4.929668 6.483992 8.868018 2.546136 16 C 5.507936 4.198668 4.377104 12.877850 2.574836 17 C 5.473221 3.653240 4.519131 12.161096 2.547703 18 C 1.378992 6.022154 7.793626 6.865182 4.407856 19 C 6.840795 5.094340 4.849022 14.176888 3.864532 20 C 6.812756 4.642364 4.977035 13.517869 3.841982 21 C 6.040705 2.199887 1.322737 12.280567 3.533173 22 C 2.313651 6.499040 7.976488 7.768110 4.789620 23 C 7.379226 5.254943 5.111221 14.443818 4.328870 24 C 2.457147 6.729944 8.657679 5.389704 5.510409 25 C 6.436835 1.322013 1.355127 11.785017 4.084808 26 C 3.735495 7.964078 9.807289 4.831774 6.813831 27 C 2.838210 6.450366 8.552979 4.833434 5.537780 28 C 4.872701 8.807809 10.731193 3.509084 7.905311 29 C 4.220966 7.461208 9.593887 3.510731 6.830985 30 C 5.068041 8.584794 10.635019 2.595290 7.914029 31 C 6.469444 9.714178 11.780123 1.159791 9.235025 32 H 3.327487 4.962622 5.977132 10.938245 2.141369 33 H 2.951526 2.718514 4.199877 9.345479 2.163477 34 H 3.976345 3.304518 3.917401 10.975257 2.197464 35 H 2.803757 5.331231 7.108104 9.337660 2.827458 36 H 4.066467 5.510929 6.830766 11.083735 2.770464 37 H 3.274991 6.411617 7.883259 10.192302 3.500291 38 H 3.764316 1.996869 4.087487 9.635997 1.934687 39 H 5.242357 3.554702 4.842228 11.456434 2.710672 40 H 7.576873 5.913984 5.370759 15.019906 4.726423 41 H 7.552463 5.229934 5.584466 13.925201 4.710795 42 H 6.364427 3.227649 2.151829 12.875971 3.923150 43 H 3.355993 7.346567 8.722843 7.733458 5.805884 44 H 7.160250 2.101066 2.149709 11.985214 4.924149 45 H 4.091070 8.422488 10.118426 5.633872 7.122910 46 H 2.466964 5.636518 7.806110 5.652137 4.733025 47 H 5.836151 9.788855 11.652457 3.490276 8.894221 48 H 4.853313 7.545036 9.732770 3.492902 7.143029 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896305 3.869160 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849581 4.491621 17 C 3.561993 3.642068 1.394810 3.622533 4.909165 18 C 3.672101 4.400846 5.887075 4.292269 2.217468 19 C 4.449644 4.387738 2.448794 4.871432 5.830569 20 C 4.739866 4.801617 2.438290 4.685707 6.164758 21 C 4.828279 2.528849 3.454653 6.032431 5.409224 22 C 3.915571 4.543232 6.178599 4.770861 2.436467 23 C 5.074369 5.076029 2.792961 5.197867 6.527210 24 C 4.939033 5.509519 7.016600 5.349852 3.585025 25 C 5.612302 3.474089 4.081520 6.530611 6.170598 26 C 6.159485 6.689268 8.322422 6.587512 4.722764 27 C 5.220290 5.693141 7.001657 5.434481 4.122908 28 C 7.352161 7.800769 9.418735 7.671494 5.972014 29 C 6.581477 6.962089 8.269285 6.702026 5.507722 30 C 7.534776 7.920696 9.396840 7.722592 6.301284 31 C 8.915411 9.243648 10.698161 9.036380 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179843 2.621745 34 H 2.744588 1.089074 2.865163 4.224256 3.062796 35 H 2.166128 4.185474 3.545702 1.090457 2.752220 36 H 2.171153 4.246274 2.708449 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726574 38 H 3.223503 2.422060 2.716992 3.776156 3.753187 39 H 3.745541 3.883465 2.129417 3.619043 4.932959 40 H 5.164519 5.067024 3.424223 5.655708 6.474244 41 H 5.619642 5.710777 3.422446 5.384835 7.020061 42 H 4.984794 2.864844 3.749553 6.270963 5.561892 43 H 4.950746 5.414066 7.177972 5.814504 3.496235 44 H 6.468159 4.457167 4.879812 7.254311 7.021538 45 H 6.339682 6.909293 8.604575 6.862923 4.847303 46 H 4.573968 5.045245 6.138871 4.715774 3.720025 47 H 8.288873 8.727489 10.410890 8.628954 6.866788 48 H 7.047601 7.361196 8.504332 7.054782 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793879 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501183 4.154194 6.828306 4.223152 4.787199 22 C 6.651575 7.277221 1.367455 8.006418 8.546604 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895905 7.766033 1.475713 9.249711 9.138946 25 C 4.674022 4.182131 7.305887 5.286767 4.844210 26 C 9.120002 9.130666 2.510379 10.485510 10.497985 27 C 8.066293 7.523142 2.483068 9.373308 8.901626 28 C 10.307862 10.118177 3.780686 11.666217 11.498530 29 C 9.384197 8.687939 3.762728 10.673092 10.054913 30 C 10.427986 9.922278 4.269928 11.753254 11.299923 31 C 11.775255 11.141332 5.705403 13.085562 12.508589 32 H 2.753707 3.842857 4.310542 3.980998 4.812574 33 H 4.137418 4.473398 3.607849 5.461304 5.725704 34 H 2.924684 4.164678 4.682074 4.205562 5.163168 35 H 4.574974 3.832635 4.105474 5.597479 4.991541 36 H 3.392006 2.997364 5.355271 4.177782 3.849480 37 H 4.569202 4.624480 4.322816 5.536283 5.579584 38 H 3.998268 2.880396 4.907309 5.047646 4.194142 39 H 3.349862 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400896 4.638269 7.077449 4.050051 5.152020 43 H 7.568301 8.314300 2.211832 8.912777 9.570699 44 H 5.558721 4.721626 8.034123 6.054363 5.274923 45 H 9.259396 9.532734 2.740656 10.625314 10.872735 46 H 7.287535 6.551015 2.670796 8.552492 7.921241 47 H 11.248273 11.153823 4.655689 12.614238 12.531881 48 H 9.708740 8.758040 4.630040 10.943863 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877839 0.000000 23 C 4.794284 8.840250 0.000000 24 C 7.829298 2.538728 9.780066 0.000000 25 C 2.089990 7.711097 5.337760 8.006637 0.000000 26 C 8.953608 3.033742 11.087595 1.400236 9.207926 27 C 7.896562 3.763318 9.716037 1.400044 7.711941 28 C 9.981769 4.413860 12.185019 2.421473 10.024093 29 C 9.042148 4.946634 10.945737 2.421408 8.664279 30 C 10.022891 5.209766 12.122492 2.794416 9.778738 31 C 11.253680 6.621351 13.393879 4.229915 10.857603 32 H 4.831873 4.222487 4.841605 5.693524 5.970052 33 H 3.241122 3.836212 6.112126 4.600721 3.883501 34 H 2.645705 4.504013 5.151883 5.938442 4.135604 35 H 6.340301 4.877275 5.742990 4.911785 6.511193 36 H 6.021301 5.792503 4.343424 6.409689 6.494502 37 H 6.910458 4.659528 5.958464 5.393166 7.551615 38 H 3.708019 5.652596 5.092818 5.579118 3.189902 39 H 4.607724 7.257089 3.370056 7.384761 4.200466 40 H 4.708911 8.511661 2.161045 9.969477 6.012582 41 H 5.595776 9.416789 2.143682 9.809145 5.324036 42 H 1.080353 6.922733 4.875013 8.198091 3.149385 43 H 7.616033 1.079835 9.810055 2.943348 8.514828 44 H 3.134033 8.550237 5.900670 8.599109 1.080329 45 H 9.170601 2.746966 11.342244 2.161771 9.649697 46 H 7.207844 4.023322 8.800286 2.145806 6.904900 47 H 10.881991 5.078144 13.181358 3.404476 10.986276 48 H 9.309607 5.884901 11.086394 3.404585 8.693469 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145127 8.074217 7.523541 8.389465 33 H 5.741872 4.807101 6.813735 6.044114 6.944319 34 H 7.004633 6.341957 8.210376 7.650963 8.496098 35 H 6.206984 4.750904 7.156698 5.931139 7.039575 36 H 7.668290 6.413775 8.735315 7.651642 8.729685 37 H 6.494811 5.649327 7.607919 6.895936 7.784554 38 H 6.938048 5.164374 7.776969 6.238528 7.474543 39 H 8.777686 6.964130 9.657514 8.036339 9.329514 40 H 11.147373 10.200571 12.376792 11.527569 12.552415 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254252 8.431747 10.365003 9.635334 10.539097 43 H 2.931801 4.299631 4.260700 5.300780 5.285369 44 H 9.803799 8.154124 10.512523 8.987081 10.140365 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257947 3.317147 0.000000 34 H 9.859992 2.596392 1.778836 0.000000 35 H 8.288800 3.058564 4.272309 4.725600 0.000000 36 H 10.016822 2.494691 4.740904 4.534348 1.776170 37 H 9.103401 2.476313 4.895688 4.856780 1.774556 38 H 8.640484 4.034845 2.565180 3.477634 3.474083 39 H 10.479694 4.295678 4.508389 4.620571 3.509664 40 H 13.911389 4.513897 6.141294 4.680248 6.475763 41 H 12.960236 5.787052 6.573646 6.163891 5.544889 42 H 11.818373 4.753978 3.635546 2.542194 6.738440 43 H 6.625760 5.158462 4.667455 5.278391 5.935434 44 H 11.123773 6.907359 4.773284 5.187207 7.119061 45 H 4.584177 6.831617 6.000117 7.059252 6.641286 46 H 4.599204 5.581953 4.261116 5.806839 3.945489 47 H 2.674588 8.949794 7.729762 9.069317 8.158029 48 H 2.675619 8.054463 6.494112 8.154303 6.174986 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811595 0.000000 39 H 3.131734 4.675452 2.403589 0.000000 40 H 4.990383 6.194768 6.024048 4.948079 0.000000 41 H 4.508954 6.276576 4.742867 2.495743 4.297129 42 H 6.247703 7.042044 4.524314 5.262433 4.303728 43 H 6.831707 5.626776 6.640854 8.315171 9.350501 44 H 7.181757 8.308141 3.714357 4.576913 6.810738 45 H 7.950987 6.659815 7.492080 9.290216 11.199506 46 H 5.617893 5.090070 4.205317 5.936283 9.431971 47 H 9.705031 8.495802 8.823683 10.718793 13.287669 48 H 7.919604 7.341604 6.292822 8.001162 11.855567 41 42 43 44 45 41 H 0.000000 42 H 6.050889 0.000000 43 H 10.459959 7.592939 0.000000 44 H 5.556144 4.165025 9.356893 0.000000 45 H 11.634946 9.349109 2.297753 10.327142 0.000000 46 H 8.420654 7.812025 4.764495 7.317528 4.293871 47 H 13.172280 11.218748 4.718795 11.484661 2.456187 48 H 10.454772 9.996591 6.316759 8.893022 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7613473913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7192033513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2551 210. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000002757 -0.000001775 2 9 0.000000256 -0.000001809 -0.000000380 3 9 -0.000000195 0.000001450 0.000000089 4 8 -0.000000190 0.000001321 0.000000452 5 7 0.000000148 -0.000000655 0.000002563 6 7 -0.000000012 -0.000000329 -0.000001192 7 7 -0.000000062 0.000000379 0.000003057 8 7 0.000000153 -0.000000689 0.000004295 9 7 -0.000000269 0.000001608 -0.000000047 10 6 -0.000000000 0.000000047 -0.000000001 11 6 0.000000006 -0.000000267 -0.000001409 12 6 0.000000154 -0.000001107 0.000001104 13 6 -0.000000048 0.000000497 0.000000100 14 6 -0.000000133 0.000000857 -0.000002392 15 6 0.000000202 -0.000000941 -0.000001442 16 6 0.000000044 -0.000000508 -0.000000220 17 6 -0.000000216 0.000001799 0.000000333 18 6 0.000000081 -0.000001182 -0.000001330 19 6 0.000000019 -0.000000200 -0.000000162 20 6 -0.000000312 0.000002150 0.000000329 21 6 0.000000120 -0.000001325 0.000003095 22 6 0.000000291 -0.000002384 -0.000001500 23 6 -0.000000156 0.000001141 0.000000081 24 6 0.000000124 -0.000000528 -0.000001007 25 6 -0.000000017 0.000000477 0.000004216 26 6 0.000000184 -0.000001409 -0.000001407 27 6 -0.000000132 0.000000880 -0.000000431 28 6 0.000000081 -0.000000693 -0.000001104 29 6 -0.000000182 0.000001296 -0.000000277 30 6 -0.000000124 0.000000539 -0.000000480 31 6 -0.000000035 0.000001191 -0.000000362 32 1 0.000000113 -0.000001046 -0.000001730 33 1 0.000000177 -0.000001150 0.000001224 34 1 0.000000275 -0.000001986 0.000000783 35 1 -0.000000245 0.000001682 -0.000002100 36 1 -0.000000201 0.000001335 -0.000002436 37 1 -0.000000098 0.000000545 -0.000003457 38 1 -0.000000172 0.000001363 0.000001437 39 1 -0.000000348 0.000002574 0.000000489 40 1 0.000000135 -0.000000985 -0.000000357 41 1 -0.000000426 0.000003187 0.000000517 42 1 0.000000365 -0.000002248 0.000002750 43 1 0.000000452 -0.000003322 -0.000001679 44 1 -0.000000138 0.000001212 0.000004982 45 1 0.000000287 -0.000002319 -0.000001818 46 1 -0.000000185 0.000001286 -0.000000249 47 1 0.000000171 -0.000001303 -0.000001364 48 1 -0.000000307 0.000002326 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 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 57 95 101 102 120 155 DE= -4.82D-11 DEPred=-3.74D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00229 0.00234 0.00272 0.00454 0.00459 Eigenvalues --- 0.00604 0.00981 0.01143 0.01511 0.01683 Eigenvalues --- 0.01720 0.01830 0.01908 0.02039 0.02076 Eigenvalues --- 0.02103 0.02151 0.02166 0.02186 0.02198 Eigenvalues --- 0.02209 0.02217 0.02234 0.02245 0.02262 Eigenvalues --- 0.02277 0.02283 0.02330 0.02353 0.02468 Eigenvalues --- 0.02529 0.02770 0.02823 0.03914 0.04272 Eigenvalues --- 0.04995 0.05221 0.05562 0.05570 0.05635 Eigenvalues --- 0.05686 0.05985 0.06492 0.06866 0.07104 Eigenvalues --- 0.07958 0.08246 0.08451 0.09283 0.12234 Eigenvalues --- 0.13251 0.13989 0.15029 0.15404 0.15623 Eigenvalues --- 0.15932 0.15982 0.15989 0.16004 0.16007 Eigenvalues --- 0.16030 0.16052 0.16128 0.16384 0.16474 Eigenvalues --- 0.17503 0.19075 0.19592 0.21323 0.21828 Eigenvalues --- 0.21976 0.22579 0.22777 0.23154 0.23760 Eigenvalues --- 0.24171 0.24303 0.24414 0.24858 0.24974 Eigenvalues --- 0.25159 0.25521 0.25795 0.26576 0.27394 Eigenvalues --- 0.27907 0.29427 0.29674 0.31532 0.32329 Eigenvalues --- 0.32505 0.33182 0.33791 0.34391 0.34503 Eigenvalues --- 0.34611 0.34659 0.34761 0.34950 0.35286 Eigenvalues --- 0.35404 0.35503 0.35550 0.35592 0.35655 Eigenvalues --- 0.35699 0.35757 0.35999 0.36047 0.36280 Eigenvalues --- 0.37315 0.39526 0.42032 0.42233 0.42726 Eigenvalues --- 0.42903 0.43582 0.44286 0.45771 0.45937 Eigenvalues --- 0.46445 0.46653 0.47338 0.47619 0.47849 Eigenvalues --- 0.48135 0.48975 0.49342 0.50745 0.51594 Eigenvalues --- 0.52559 0.53643 0.54970 0.55816 0.61491 Eigenvalues --- 0.63531 0.67153 1.28366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.33759725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28704938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.089949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710340 2.595253 2 9 0 -3.549837 -0.978253 1.772322 3 9 0 -6.993180 -0.952007 -1.392046 4 8 0 -0.814880 0.230108 -1.271340 5 7 0 -2.110107 2.017348 0.699244 6 7 0 1.553249 -1.056710 0.251091 7 7 0 -1.842819 2.724443 -0.423175 8 7 0 -3.649929 3.570794 0.627753 9 7 0 8.624542 1.004009 -1.667025 10 6 0 -1.512283 -0.225096 -0.138762 11 6 0 -0.879974 -1.585517 0.283929 12 6 0 -1.358431 0.815104 0.998563 13 6 0 -2.998292 -0.432519 -0.467528 14 6 0 -0.817000 -2.562789 -0.894343 15 6 0 0.486860 -1.414899 0.895938 16 6 0 -3.943200 -0.794323 0.490847 17 6 0 -3.470593 -0.256774 -1.768120 18 6 0 2.655285 -0.987990 1.077175 19 6 0 -5.286950 -0.974756 0.214098 20 6 0 -4.810331 -0.427856 -2.099015 21 6 0 -3.193786 2.528154 1.301894 22 6 0 2.412472 -1.306144 2.384750 23 6 0 -5.696814 -0.783864 -1.096150 24 6 0 3.949632 -0.574727 0.501321 25 6 0 -2.793050 3.643554 -0.419545 26 6 0 5.148115 -0.723136 1.210034 27 6 0 3.983982 -0.018749 -0.783137 28 6 0 6.352229 -0.316825 0.657984 29 6 0 5.183019 0.389029 -1.346149 30 6 0 6.372920 0.242766 -0.624797 31 6 0 7.618196 0.663598 -1.201727 32 1 0 -1.534000 -2.002957 1.054635 33 1 0 -0.303026 1.077066 1.095216 34 1 0 -1.721739 0.427234 1.949166 35 1 0 -0.154817 -2.176433 -1.669804 36 1 0 -1.811696 -2.712808 -1.320756 37 1 0 -0.436248 -3.529559 -0.556747 38 1 0 -1.005258 1.178570 -1.369883 39 1 0 -2.756048 0.014993 -2.535248 40 1 0 -5.984593 -1.252097 0.993840 41 1 0 -5.164892 -0.289036 -3.112974 42 1 0 -3.601859 2.117703 2.214127 43 1 0 3.096827 -1.312793 3.220010 44 1 0 -2.862567 4.390568 -1.196879 45 1 0 5.149726 -1.170942 2.197657 46 1 0 3.056693 0.090730 -1.332884 47 1 0 7.276207 -0.436352 1.212103 48 1 0 5.201985 0.821297 -2.340145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603193 4.266616 6.291531 0.000000 5 N 5.071069 3.492556 6.085637 2.958893 0.000000 6 N 2.560267 5.325579 8.703581 3.095438 4.803213 7 N 5.961689 4.630775 6.401657 2.828030 1.353237 8 N 7.154722 4.691896 5.976006 4.775379 2.188460 9 N 9.349833 12.805232 15.742136 9.479355 11.038965 10 C 3.851536 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661417 2.935489 6.370878 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855185 14 C 3.922261 4.134037 6.402151 2.818227 5.018895 15 C 1.745966 4.153750 7.835824 3.016234 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362909 17 C 6.247534 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243946 9.959479 4.363637 5.646578 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593527 21 C 5.937433 3.555695 5.814140 4.190673 1.341070 22 C 1.716224 6.002642 10.141789 5.113010 5.860055 23 C 7.493172 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617107 11.111810 5.146908 6.593820 25 C 7.096630 5.170891 6.301272 4.036128 2.088695 26 C 4.708263 8.719841 12.419108 6.528645 7.775149 27 C 4.968185 8.013080 11.033578 4.830047 6.594018 28 C 6.082093 9.986499 13.516879 7.442371 8.778451 29 C 6.286814 9.373213 12.249911 6.000471 7.747564 30 C 6.761083 10.280962 13.441309 7.216831 8.767209 31 C 8.192487 11.673286 14.701657 8.444497 10.004309 32 H 2.777003 2.372486 6.073993 3.303615 4.076893 33 H 3.338445 3.901870 7.420362 2.565136 2.075202 34 H 3.336923 2.312707 6.391721 3.351554 2.059515 35 H 4.386448 4.980967 6.952668 2.527033 5.198399 36 H 4.789852 3.949298 5.472959 3.107545 5.152071 37 H 3.830216 4.650609 7.094707 3.845660 5.928533 38 H 5.213126 4.582600 6.355712 0.972386 2.491090 39 H 6.453399 4.491303 4.493917 2.326342 3.858576 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347631 5.191295 2.596876 4.752234 5.402234 42 H 5.814320 3.127754 5.824832 4.845488 2.128442 43 H 2.453392 6.810716 11.099976 6.152578 6.675047 44 H 8.044180 6.173552 6.755973 4.637672 3.129481 45 H 4.442693 8.712086 12.664283 7.040839 8.069424 46 H 4.894767 7.377756 10.103997 3.874570 5.876838 47 H 6.784173 10.854066 14.514231 8.489838 9.715274 48 H 7.107572 9.835912 12.359837 6.139586 8.008440 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973431 2.255306 0.000000 9 N 7.611104 10.680482 12.748217 0.000000 10 C 3.200165 2.981598 4.423331 10.324800 0.000000 11 C 2.490239 4.472452 5.863311 10.042294 1.558599 12 C 3.541227 2.429310 3.603095 10.334447 1.548933 13 C 4.650005 3.362067 4.201284 11.772538 1.536012 14 C 3.032882 5.406397 6.925540 10.122341 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507929 4.198660 4.377099 12.877831 2.574836 17 C 5.473217 3.653242 4.519142 12.161088 2.547703 18 C 1.378992 6.022138 7.793601 6.865182 4.407848 19 C 6.840790 5.094333 4.849018 14.176873 3.864532 20 C 6.812753 4.642365 4.977047 13.517864 3.841982 21 C 6.040677 2.199887 1.322737 12.280487 3.533175 22 C 2.313651 6.499045 7.976483 7.768108 4.789622 23 C 7.379222 5.254939 5.111225 14.443809 4.328870 24 C 2.457148 6.729911 8.657636 5.389704 5.510396 25 C 6.436813 1.322013 1.355127 11.784940 4.084808 26 C 3.735492 7.964065 9.807266 4.831774 6.813823 27 C 2.838213 6.450294 8.552897 4.833434 5.537755 28 C 4.872699 8.807783 10.731154 3.509084 7.905300 29 C 4.220968 7.461129 9.593795 3.510732 6.830959 30 C 5.068041 8.584739 10.634950 2.595290 7.914009 31 C 6.469445 9.714115 11.780044 1.159790 9.235005 32 H 3.327488 4.962621 5.977131 10.938247 2.141368 33 H 2.951492 2.718516 4.199877 9.345415 2.163476 34 H 3.976316 3.304518 3.917401 10.975200 2.197464 35 H 2.803767 5.331231 7.108108 9.337685 2.827459 36 H 4.066475 5.510927 6.830772 11.083758 2.770464 37 H 3.275009 6.411617 7.883262 10.192344 3.500292 38 H 3.764305 1.996870 4.087490 9.635964 1.934687 39 H 5.242354 3.554709 4.842244 11.456430 2.710671 40 H 7.576867 5.913975 5.370750 15.019888 4.726423 41 H 7.552462 5.229937 5.584482 13.925201 4.710794 42 H 6.364397 3.227649 2.151829 12.875889 3.923152 43 H 3.355993 7.346576 8.722840 7.733454 5.805887 44 H 7.160230 2.101066 2.149709 11.985136 4.924148 45 H 4.091065 8.422498 10.118429 5.633873 7.122909 46 H 2.466970 5.636421 7.806006 5.652138 4.732992 47 H 5.836149 9.788841 11.652431 3.490275 8.894213 48 H 4.853317 7.544933 9.732654 3.492902 7.142998 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491619 17 C 3.561990 3.642071 1.394810 3.622533 4.909164 18 C 3.672101 4.400823 5.887069 4.292276 2.217467 19 C 4.449646 4.387738 2.448794 4.871442 5.830567 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543228 6.178598 4.770859 2.436467 23 C 5.074369 5.076031 2.792961 5.197873 6.527208 24 C 4.939033 5.509484 7.016590 5.349864 3.585024 25 C 5.612301 3.474089 4.081519 6.530613 6.170596 26 C 6.159482 6.689248 8.322416 6.587512 4.722762 27 C 5.220293 5.693079 7.001640 5.434513 4.122910 28 C 7.352160 7.800740 9.418726 7.671500 5.972013 29 C 6.581480 6.962025 8.269266 6.702059 5.507724 30 C 7.534777 7.920647 9.396826 7.722612 6.301284 31 C 8.915412 9.243596 10.698146 9.036403 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062785 35 H 2.166127 4.185471 3.545709 1.090457 2.752220 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776155 3.753191 39 H 3.745537 3.883469 2.129417 3.619038 4.932958 40 H 5.164522 5.067023 3.424223 5.655720 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984794 2.864844 3.749560 6.270968 5.561882 43 H 4.950746 5.414064 7.177972 5.814501 3.496235 44 H 6.468158 4.457167 4.879810 7.254313 7.021538 45 H 6.339677 6.909292 8.604572 6.862909 4.847299 46 H 4.573974 5.045165 6.138849 4.715822 3.720028 47 H 8.288870 8.727469 10.410884 8.628954 6.866786 48 H 7.047605 7.361119 8.504310 7.054825 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154206 6.828279 4.223152 4.787211 22 C 6.651570 7.277222 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895893 7.766028 1.475713 9.249701 9.138943 25 C 4.674014 4.182138 7.305869 5.286760 4.844215 26 C 9.119994 9.130663 2.510379 10.485503 10.497982 27 C 8.066273 7.523134 2.483067 9.373292 8.901621 28 C 10.307851 10.118172 3.780685 11.666207 11.498527 29 C 9.384176 8.687930 3.762728 10.673075 10.054907 30 C 10.427969 9.922271 4.269927 11.753240 11.299918 31 C 11.775237 11.141325 5.705403 13.085547 12.508584 32 H 2.753706 3.842850 4.310542 3.980996 4.812567 33 H 4.137417 4.473399 3.607822 5.461304 5.725705 34 H 2.924686 4.164682 4.682046 4.205564 5.163173 35 H 4.574985 3.832640 4.105479 5.597491 4.991549 36 H 3.392020 2.997362 5.355276 4.177798 3.849481 37 H 4.569210 4.624478 4.322829 5.536292 5.579584 38 H 3.998265 2.880396 4.907305 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638282 7.077418 4.050056 5.152036 43 H 7.568296 8.314301 2.211831 8.912771 9.570699 44 H 5.558712 4.721631 8.034109 6.054354 5.274926 45 H 9.259392 9.532732 2.740655 10.625309 10.872732 46 H 7.287511 6.551004 2.670796 8.552473 7.921235 47 H 11.248264 11.153819 4.655688 12.614230 12.531878 48 H 9.708715 8.758028 4.630040 10.943844 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829253 2.538728 9.780060 0.000000 25 C 2.089990 7.711099 5.337759 8.006601 0.000000 26 C 8.953582 3.033744 11.087590 1.400236 9.207910 27 C 7.896482 3.763315 9.716028 1.400044 7.711863 28 C 9.981730 4.413860 12.185013 2.421472 10.024061 29 C 9.042061 4.946631 10.945727 2.421408 8.664192 30 C 10.022824 5.209764 12.122484 2.794416 9.778675 31 C 11.253606 6.621349 13.393871 4.229915 10.857532 32 H 4.831872 4.222487 4.841599 5.693525 5.970051 33 H 3.241121 3.836211 6.112126 4.600677 3.883502 34 H 2.645704 4.504001 5.151886 5.938403 4.135604 35 H 6.340305 4.877272 5.743001 4.911797 6.511196 36 H 6.021308 5.792502 4.343434 6.409700 6.494504 37 H 6.910460 4.659526 5.958469 5.393189 7.551616 38 H 3.708022 5.652606 5.092816 5.579103 3.189905 39 H 4.607738 7.257092 3.370056 7.384759 4.200479 40 H 4.708906 8.511654 2.161045 9.969465 6.012571 41 H 5.595791 9.416790 2.143682 9.809144 5.324045 42 H 1.080353 6.922717 4.875024 8.198043 3.149385 43 H 7.616026 1.079835 9.810052 2.943346 8.514833 44 H 3.134033 8.550242 5.900665 8.599076 1.080329 45 H 9.170600 2.746970 11.342240 2.161771 9.649706 46 H 7.207745 4.023318 8.800275 2.145806 6.904799 47 H 10.881963 5.078146 13.181353 3.404476 10.986258 48 H 9.309500 5.884898 11.086383 3.404585 8.693356 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523544 8.389466 33 H 5.741850 4.807022 6.813701 6.044035 6.944260 34 H 7.004609 6.341895 8.210343 7.650898 8.496046 35 H 6.206982 4.750941 7.156702 5.931176 7.039596 36 H 7.668289 6.413803 8.735320 7.651672 8.729703 37 H 6.494816 5.649378 7.607933 6.895989 7.784589 38 H 6.938044 5.164335 7.776957 6.238486 7.474515 39 H 8.777685 6.964125 9.657512 8.036333 9.329510 40 H 11.147364 10.200554 12.376781 11.527550 12.552399 41 H 11.190842 9.444740 12.118786 10.519540 11.815030 42 H 9.254221 8.431667 10.364959 9.635246 10.539027 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803786 8.154049 10.512495 8.986994 10.140304 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257885 3.317150 0.000000 34 H 9.859938 2.596393 1.778836 0.000000 35 H 8.288824 3.058563 4.272301 4.725597 0.000000 36 H 10.016843 2.494692 4.740902 4.534352 1.776170 37 H 9.103440 2.476313 4.895684 4.856779 1.774556 38 H 8.640453 4.034845 2.565180 3.477635 3.474083 39 H 10.479690 4.295670 4.508390 4.620575 3.509664 40 H 13.911372 4.513897 6.141293 4.680249 6.475777 41 H 12.960236 5.787043 6.573648 6.163896 5.544895 42 H 11.818296 4.753978 3.635545 2.542193 6.738444 43 H 6.625757 5.158462 4.667459 5.278381 5.935431 44 H 11.123701 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831613 6.000118 7.059245 6.641268 46 H 4.599205 5.581957 4.261015 5.806763 3.945547 47 H 2.674588 8.949793 7.729740 9.069293 8.158026 48 H 2.675619 8.054467 6.494018 8.154228 6.175036 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131723 4.675445 2.403592 0.000000 40 H 4.990401 6.194779 6.024045 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247714 7.042046 4.524317 5.262447 4.303728 43 H 6.831705 5.626772 6.640866 8.315175 9.350492 44 H 7.181757 8.308142 3.714359 4.576925 6.810725 45 H 7.950973 6.659799 7.492087 9.290214 11.199501 46 H 5.617934 5.090140 4.205260 5.936276 9.431950 47 H 9.705030 8.495806 8.823677 10.718791 13.287660 48 H 7.919645 7.341671 6.292767 8.001155 11.855545 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459960 7.592924 0.000000 44 H 5.556151 4.165025 9.356902 0.000000 45 H 11.634943 9.349102 2.297765 10.327154 0.000000 46 H 8.420654 7.811929 4.764487 7.317428 4.293870 47 H 13.172279 11.218715 4.718799 11.484646 2.456188 48 H 10.454772 9.996486 6.316751 8.892905 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625205302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203764706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000002686 -0.000001744 2 9 0.000000236 -0.000001822 -0.000000443 3 9 -0.000000172 0.000001455 0.000000109 4 8 -0.000000172 0.000001250 0.000000433 5 7 0.000000069 -0.000000774 0.000002357 6 7 0.000000080 -0.000000333 -0.000001223 7 7 0.000000044 0.000000495 0.000003165 8 7 0.000000087 -0.000000621 0.000004263 9 7 -0.000000179 0.000001636 -0.000000101 10 6 -0.000000017 0.000000210 0.000000091 11 6 0.000000056 -0.000000393 -0.000001414 12 6 0.000000144 -0.000000989 0.000001128 13 6 -0.000000044 0.000000483 0.000000046 14 6 -0.000000140 0.000000901 -0.000002415 15 6 0.000000073 -0.000000926 -0.000001401 16 6 0.000000047 -0.000000490 -0.000000103 17 6 -0.000000265 0.000001795 0.000000284 18 6 0.000000174 -0.000001140 -0.000001289 19 6 0.000000060 -0.000000209 -0.000000145 20 6 -0.000000270 0.000002158 0.000000324 21 6 0.000000219 -0.000001296 0.000003159 22 6 0.000000337 -0.000002464 -0.000001582 23 6 -0.000000193 0.000001125 0.000000054 24 6 0.000000048 -0.000000553 -0.000001036 25 6 -0.000000048 0.000000317 0.000004195 26 6 0.000000169 -0.000001305 -0.000001337 27 6 -0.000000103 0.000000731 -0.000000490 28 6 0.000000100 -0.000000753 -0.000001076 29 6 -0.000000188 0.000001312 -0.000000223 30 6 -0.000000059 0.000000595 -0.000000598 31 6 -0.000000243 0.000001118 -0.000000225 32 1 0.000000136 -0.000001093 -0.000001737 33 1 0.000000160 -0.000001140 0.000001243 34 1 0.000000283 -0.000002005 0.000000754 35 1 -0.000000245 0.000001681 -0.000002109 36 1 -0.000000196 0.000001345 -0.000002421 37 1 -0.000000104 0.000000551 -0.000003445 38 1 -0.000000202 0.000001394 0.000001444 39 1 -0.000000338 0.000002605 0.000000494 40 1 0.000000126 -0.000001008 -0.000000353 41 1 -0.000000433 0.000003199 0.000000515 42 1 0.000000309 -0.000002276 0.000002766 43 1 0.000000437 -0.000003336 -0.000001683 44 1 -0.000000118 0.000001221 0.000004984 45 1 0.000000305 -0.000002281 -0.000001824 46 1 -0.000000171 0.000001304 -0.000000240 47 1 0.000000167 -0.000001294 -0.000001347 48 1 -0.000000317 0.000002309 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000025 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 57 95 101 102 120 156 DE= 3.73D-11 DEPred=-1.09D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00172 0.00234 0.00272 0.00453 0.00460 Eigenvalues --- 0.00603 0.00978 0.01141 0.01510 0.01690 Eigenvalues --- 0.01720 0.01833 0.01910 0.02038 0.02074 Eigenvalues --- 0.02103 0.02152 0.02166 0.02186 0.02198 Eigenvalues --- 0.02208 0.02217 0.02234 0.02246 0.02261 Eigenvalues --- 0.02276 0.02283 0.02328 0.02352 0.02467 Eigenvalues --- 0.02530 0.02774 0.02830 0.03911 0.04259 Eigenvalues --- 0.04997 0.05215 0.05567 0.05569 0.05636 Eigenvalues --- 0.05687 0.05974 0.06491 0.06839 0.07118 Eigenvalues --- 0.07971 0.08252 0.08429 0.09281 0.12249 Eigenvalues --- 0.13244 0.14022 0.15045 0.15409 0.15612 Eigenvalues --- 0.15931 0.15982 0.15989 0.16004 0.16008 Eigenvalues --- 0.16030 0.16051 0.16126 0.16382 0.16464 Eigenvalues --- 0.17498 0.19162 0.19603 0.21302 0.21832 Eigenvalues --- 0.21966 0.22583 0.22772 0.23153 0.23759 Eigenvalues --- 0.24171 0.24313 0.24416 0.24858 0.24974 Eigenvalues --- 0.25163 0.25519 0.25795 0.26591 0.27394 Eigenvalues --- 0.27900 0.29394 0.29681 0.31528 0.32311 Eigenvalues --- 0.32512 0.33169 0.33785 0.34367 0.34505 Eigenvalues --- 0.34606 0.34656 0.34749 0.34944 0.35296 Eigenvalues --- 0.35401 0.35503 0.35548 0.35590 0.35657 Eigenvalues --- 0.35699 0.35757 0.35999 0.36045 0.36279 Eigenvalues --- 0.37295 0.39497 0.42018 0.42253 0.42708 Eigenvalues --- 0.42851 0.43584 0.44311 0.45770 0.45941 Eigenvalues --- 0.46441 0.46659 0.47356 0.47614 0.47851 Eigenvalues --- 0.48147 0.48973 0.49328 0.50742 0.51581 Eigenvalues --- 0.52547 0.53646 0.54970 0.55793 0.61377 Eigenvalues --- 0.63501 0.66991 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.81486180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72260287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 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0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.673292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710292 2.595257 2 9 0 -3.549844 -0.978291 1.772306 3 9 0 -6.993170 -0.952013 -1.392080 4 8 0 -0.814878 0.230142 -1.271319 5 7 0 -2.110136 2.017345 0.699278 6 7 0 1.553258 -1.056710 0.251086 7 7 0 -1.842846 2.724458 -0.423129 8 7 0 -3.649975 3.570775 0.627795 9 7 0 8.624565 1.003939 -1.667053 10 6 0 -1.512285 -0.225082 -0.138752 11 6 0 -0.879967 -1.585505 0.283925 12 6 0 -1.358450 0.815105 0.998587 13 6 0 -2.998290 -0.432513 -0.467530 14 6 0 -0.816987 -2.562763 -0.894358 15 6 0 0.486866 -1.414883 0.895935 16 6 0 -3.943201 -0.794341 0.490832 17 6 0 -3.470585 -0.256747 -1.768122 18 6 0 2.655291 -0.987976 1.077172 19 6 0 -5.286948 -0.974780 0.214073 20 6 0 -4.810320 -0.427833 -2.099028 21 6 0 -3.193826 2.528131 1.301926 22 6 0 2.412472 -1.306103 2.384753 23 6 0 -5.696806 -0.783866 -1.096174 24 6 0 3.949642 -0.574729 0.501314 25 6 0 -2.793088 3.643558 -0.419495 26 6 0 5.148115 -0.723070 1.210059 27 6 0 3.984007 -0.018838 -0.783181 28 6 0 6.352232 -0.316777 0.658003 29 6 0 5.183048 0.388921 -1.346199 30 6 0 6.372937 0.242727 -0.624815 31 6 0 7.618216 0.663541 -1.201751 32 1 0 -1.533991 -2.002957 1.054627 33 1 0 -0.303049 1.077075 1.095250 34 1 0 -1.721760 0.427219 1.949183 35 1 0 -0.154807 -2.176396 -1.669815 36 1 0 -1.811683 -2.712784 -1.320772 37 1 0 -0.436230 -3.529535 -0.556772 38 1 0 -1.005265 1.178603 -1.369853 39 1 0 -2.756038 0.015039 -2.535242 40 1 0 -5.984593 -1.252140 0.993805 41 1 0 -5.164877 -0.288997 -3.112986 42 1 0 -3.601901 2.117663 2.214151 43 1 0 3.096823 -1.312740 3.220015 44 1 0 -2.862607 4.390582 -1.196820 45 1 0 5.149716 -1.170806 2.197713 46 1 0 3.056727 0.090589 -1.332953 47 1 0 7.276202 -0.436249 1.212148 48 1 0 5.202025 0.821121 -2.340224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603172 4.266615 6.291531 0.000000 5 N 5.071035 3.492562 6.085630 2.958892 0.000000 6 N 2.560267 5.325591 8.703585 3.095444 4.803244 7 N 5.961654 4.630781 6.401651 2.828031 1.353237 8 N 7.154688 4.691901 5.975990 4.775379 2.188461 9 N 9.349834 12.805259 15.742141 9.479370 11.039036 10 C 3.851519 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116445 6.370365 2.391567 3.829669 12 C 3.661385 2.935493 6.370876 2.406269 1.449137 13 C 5.012188 2.370434 4.133248 2.419189 2.855182 14 C 3.922277 4.134024 6.402146 2.818231 5.018895 15 C 1.745966 4.153753 7.835827 3.016228 4.308512 16 C 5.231398 1.353049 3.587831 3.733784 3.362909 17 C 6.247528 3.614075 3.610181 2.745297 3.620827 18 C 2.535069 6.243957 9.959482 4.363633 5.646596 19 C 6.538402 2.333588 2.343382 4.863911 4.390942 20 C 7.394973 4.108410 2.353587 4.132988 4.593518 21 C 5.937401 3.555700 5.814128 4.190673 1.341071 22 C 1.716224 6.002646 10.141791 5.112993 5.860043 23 C 7.493172 3.588235 1.340296 4.989199 4.892304 24 C 3.982660 7.617124 11.111814 5.146912 6.593857 25 C 7.096594 5.170896 6.301260 4.036128 2.088695 26 C 4.708262 8.719848 12.419111 6.528639 7.775151 27 C 4.968188 8.013113 11.033585 4.830070 6.594112 28 C 6.082093 9.986510 13.516883 7.442370 8.778468 29 C 6.286817 9.373246 12.249918 6.000495 7.747662 30 C 6.761084 10.280986 13.441314 7.216843 8.767270 31 C 8.192488 11.673312 14.701661 8.444511 10.004376 32 H 2.777007 2.372481 6.074001 3.303616 4.076891 33 H 3.338406 3.901874 7.420359 2.565135 2.075202 34 H 3.336895 2.312712 6.391720 3.351554 2.059514 35 H 4.386462 4.980957 6.952658 2.527037 5.198402 36 H 4.789866 3.949279 5.472952 3.107551 5.152067 37 H 3.830245 4.650596 7.094703 3.845663 5.928533 38 H 5.213100 4.582602 6.355708 0.972386 2.491090 39 H 6.453391 4.491303 4.493917 2.326343 3.858567 40 H 6.945157 2.570810 2.607633 5.835573 5.078160 41 H 8.347629 5.191295 2.596876 4.752234 5.402224 42 H 5.814291 3.127758 5.824819 4.845486 2.128442 43 H 2.453391 6.810719 11.099977 6.152559 6.675028 44 H 8.044145 6.173556 6.755960 4.637672 3.129481 45 H 4.442691 8.712082 12.664287 7.040826 8.069391 46 H 4.894772 7.377799 10.104006 3.874609 5.876974 47 H 6.784171 10.854071 14.514234 8.489833 9.715271 48 H 7.107576 9.835954 12.359844 6.139620 8.008572 6 7 8 9 10 6 N 0.000000 7 N 5.126922 0.000000 8 N 6.973462 2.255307 0.000000 9 N 7.611104 10.680554 12.748306 0.000000 10 C 3.200177 2.981598 4.423330 10.324821 0.000000 11 C 2.490238 4.472454 5.863311 10.042294 1.558599 12 C 3.541257 2.429310 3.603095 10.334500 1.548934 13 C 4.650013 3.362065 4.201279 11.772553 1.536012 14 C 3.032870 5.406399 6.925537 10.122319 2.553259 15 C 1.296654 4.929668 6.483991 8.868019 2.546135 16 C 5.507938 4.198662 4.377097 12.877850 2.574836 17 C 5.473221 3.653235 4.519129 12.161094 2.547703 18 C 1.378992 6.022151 7.793621 6.865182 4.407853 19 C 6.840797 5.094332 4.849011 14.176888 3.864532 20 C 6.812757 4.642357 4.977030 13.517867 3.841982 21 C 6.040708 2.199888 1.322737 12.280568 3.533174 22 C 2.313651 6.499027 7.976472 7.768110 4.789613 23 C 7.379227 5.254934 5.111212 14.443816 4.328870 24 C 2.457148 6.729945 8.657678 5.389704 5.510407 25 C 6.436841 1.322013 1.355127 11.785024 4.084807 26 C 3.735497 7.964062 9.807269 4.831774 6.813825 27 C 2.838208 6.450390 8.553003 4.833434 5.537784 28 C 4.872703 8.807796 10.731175 3.509084 7.905306 29 C 4.220965 7.461232 9.593912 3.510731 6.830989 30 C 5.068042 8.584798 10.635023 2.595290 7.914028 31 C 6.469445 9.714182 11.780127 1.159791 9.235024 32 H 3.327487 4.962620 5.977128 10.938246 2.141369 33 H 2.951530 2.718515 4.199877 9.345478 2.163476 34 H 3.976346 3.304517 3.917400 10.975254 2.197465 35 H 2.803755 5.331236 7.108107 9.337661 2.827459 36 H 4.066466 5.510928 6.830764 11.083736 2.770463 37 H 3.274990 6.411619 7.883258 10.192307 3.500292 38 H 3.764320 1.996871 4.087490 9.635998 1.934687 39 H 5.242357 3.554700 4.842229 11.456431 2.710672 40 H 7.576875 5.913975 5.370746 15.019906 4.726423 41 H 7.552464 5.229926 5.584462 13.925198 4.710794 42 H 6.364428 3.227649 2.151829 12.875970 3.923150 43 H 3.355993 7.346550 8.722821 7.733458 5.805876 44 H 7.160257 2.101066 2.149709 11.985224 4.924148 45 H 4.091074 8.422460 10.118389 5.633871 7.122901 46 H 2.466960 5.636564 7.806156 5.652137 4.733036 47 H 5.836154 9.788832 11.652427 3.490275 8.894213 48 H 4.853312 7.545075 9.732812 3.492902 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909785 3.078674 0.000000 15 C 1.507282 2.896304 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849582 4.491622 17 C 3.561993 3.642068 1.394810 3.622534 4.909164 18 C 3.672102 4.400840 5.887072 4.292272 2.217468 19 C 4.449645 4.387737 2.448794 4.871433 5.830570 20 C 4.739868 4.801616 2.438290 4.685709 6.164758 21 C 4.828278 2.528849 3.454652 6.032431 5.409221 22 C 3.915571 4.543218 6.178594 4.770867 2.436467 23 C 5.074371 5.076028 2.792961 5.197868 6.527211 24 C 4.939033 5.509516 7.016598 5.349854 3.585025 25 C 5.612302 3.474088 4.081515 6.530612 6.170598 26 C 6.159487 6.689252 8.322418 6.587525 4.722766 27 C 5.220288 5.693155 7.001660 5.434470 4.122908 28 C 7.352164 7.800755 9.418731 7.671505 5.972016 29 C 6.581475 6.962102 8.269287 6.702017 5.507722 30 C 7.534777 7.920695 9.396839 7.722593 6.301285 31 C 8.915412 9.243647 10.698160 9.036382 7.718568 32 H 1.093615 2.824080 2.632001 2.150818 2.110658 33 H 2.842608 1.091717 3.462003 4.179845 2.621745 34 H 2.744587 1.089074 2.865165 4.224256 3.062793 35 H 2.166128 4.185476 3.545703 1.090457 2.752220 36 H 2.171153 4.246274 2.708449 1.092591 3.446979 37 H 2.164007 4.705904 4.020406 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776158 3.753187 39 H 3.745542 3.883466 2.129417 3.619044 4.932958 40 H 5.164521 5.067023 3.424223 5.655709 6.474245 41 H 5.619644 5.710776 3.422446 5.384837 7.020061 42 H 4.984792 2.864843 3.749554 6.270962 5.561887 43 H 4.950746 5.414049 7.177966 5.814511 3.496235 44 H 6.468159 4.457166 4.879806 7.254312 7.021539 45 H 6.339688 6.909268 8.604569 6.862944 4.847306 46 H 4.573963 5.045274 6.138877 4.715751 3.720023 47 H 8.288877 8.727469 10.410884 8.628971 6.866790 48 H 7.047597 7.361218 8.504337 7.054765 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154195 6.828300 4.223147 4.787198 22 C 6.651572 7.277216 1.367456 8.006415 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895904 7.766030 1.475713 9.249710 9.138944 25 C 4.674013 4.182126 7.305884 5.286755 4.844201 26 C 9.119999 9.130663 2.510379 10.485508 10.497983 27 C 8.066296 7.523142 2.483068 9.373310 8.901625 28 C 10.307859 10.118173 3.780686 11.666214 11.498528 29 C 9.384200 8.687939 3.762729 10.673094 10.054912 30 C 10.427985 9.922276 4.269928 11.753254 11.299921 31 C 11.775255 11.141330 5.705403 13.085561 12.508586 32 H 2.753708 3.842858 4.310543 3.981000 4.812576 33 H 4.137418 4.473396 3.607843 5.461303 5.725702 34 H 2.924687 4.164680 4.682067 4.205564 5.163171 35 H 4.574975 3.832636 4.105475 5.597480 4.991543 36 H 3.392005 2.997364 5.355273 4.177783 3.849481 37 H 4.569202 4.624481 4.322823 5.536284 5.579586 38 H 3.998265 2.880391 4.907307 5.047642 4.194137 39 H 3.349862 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400894 4.638272 7.077441 4.050049 5.152023 43 H 7.568296 8.314294 2.211832 8.912773 9.570694 44 H 5.558712 4.721620 8.034121 6.054349 5.274911 45 H 9.259390 9.532730 2.740656 10.625310 10.872733 46 H 7.287542 6.551016 2.670796 8.552497 7.921241 47 H 11.248267 11.153818 4.655689 12.614234 12.531878 48 H 9.708746 8.758040 4.630041 10.943867 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794280 8.840247 0.000000 24 C 7.829295 2.538729 9.780065 0.000000 25 C 2.089990 7.711083 5.337748 8.006638 0.000000 26 C 8.953587 3.033740 11.087593 1.400236 9.207909 27 C 7.896582 3.763320 9.716037 1.400044 7.711967 28 C 9.981751 4.413858 12.185017 2.421473 10.024078 29 C 9.042168 4.946636 10.945737 2.421408 8.664305 30 C 10.022891 5.209766 12.122491 2.794416 9.778743 31 C 11.253681 6.621351 13.393878 4.229915 10.857610 32 H 4.831869 4.222488 4.841607 5.693524 5.970049 33 H 3.241122 3.836197 6.112124 4.600717 3.883501 34 H 2.645704 4.503998 5.151885 5.938437 4.135604 35 H 6.340304 4.877279 5.742992 4.911786 6.511197 36 H 6.021300 5.792508 4.343426 6.409691 6.494500 37 H 6.910457 4.659541 5.958466 5.393171 7.551615 38 H 3.708022 5.652588 5.092813 5.579117 3.189905 39 H 4.607727 7.257083 3.370056 7.384758 4.200465 40 H 4.708904 8.511660 2.161045 9.969477 6.012569 41 H 5.595776 9.416786 2.143682 9.809142 5.324027 42 H 1.080353 6.922713 4.875013 8.198085 3.149385 43 H 7.616010 1.079835 9.810051 2.943348 8.514809 44 H 3.134032 8.550224 5.900655 8.599111 1.080329 45 H 9.170565 2.746961 11.342242 2.161771 9.649664 46 H 7.207885 4.023326 8.800288 2.145806 6.904949 47 H 10.881961 5.078141 13.181355 3.404477 10.986250 48 H 9.309643 5.884904 11.086395 3.404585 8.693514 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145125 8.074220 7.523540 8.389466 33 H 5.741854 4.807118 6.813720 6.044128 6.944318 34 H 7.004616 6.341968 8.210361 7.650973 8.496095 35 H 6.206997 4.750890 7.156709 5.931128 7.039576 36 H 7.668301 6.413764 8.735325 7.651632 8.729685 37 H 6.494832 5.649314 7.607938 6.895925 7.784559 38 H 6.938039 5.164386 7.776961 6.238539 7.474544 39 H 8.777683 6.964128 9.657511 8.036337 9.329511 40 H 11.147371 10.200574 12.376790 11.527572 12.552415 41 H 11.190842 9.444737 12.118785 10.519537 11.815028 42 H 9.254228 8.431764 10.364983 9.635350 10.539094 43 H 2.931797 4.299635 4.260697 5.300783 5.285369 44 H 9.803783 8.154153 10.512509 8.987111 10.140373 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257946 3.317147 0.000000 34 H 9.859989 2.596390 1.778836 0.000000 35 H 8.288801 3.058564 4.272311 4.725601 0.000000 36 H 10.016823 2.494692 4.740904 4.534348 1.776170 37 H 9.103406 2.476313 4.895690 4.856779 1.774556 38 H 8.640485 4.034845 2.565180 3.477635 3.474086 39 H 10.479691 4.295679 4.508387 4.620573 3.509666 40 H 13.911389 4.513899 6.141294 4.680251 6.475765 41 H 12.960233 5.787054 6.573643 6.163893 5.544891 42 H 11.818371 4.753973 3.635545 2.542192 6.738442 43 H 6.625761 5.158463 4.667437 5.278372 5.935439 44 H 11.123781 6.907356 4.773285 5.187206 7.119066 45 H 4.584177 6.831622 6.000087 7.059224 6.641306 46 H 4.599204 5.581949 4.261152 5.806864 3.945459 47 H 2.674588 8.949798 7.729738 9.069295 8.158046 48 H 2.675619 8.054460 6.494138 8.154322 6.174966 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811597 0.000000 39 H 3.131734 4.675453 2.403585 0.000000 40 H 4.990384 6.194768 6.024044 4.948079 0.000000 41 H 4.508956 6.276577 4.742862 2.495742 4.297129 42 H 6.247702 7.042041 4.524316 5.262437 4.303724 43 H 6.831713 5.626790 6.640844 8.315165 9.350498 44 H 7.181755 8.308142 3.714359 4.576910 6.810723 45 H 7.951007 6.659849 7.492065 9.290212 11.199503 46 H 5.617869 5.090040 4.205343 5.936282 9.431977 47 H 9.705047 8.495828 8.823671 10.718789 13.287665 48 H 7.919587 7.341582 6.292842 8.001161 11.855572 41 42 43 44 45 41 H 0.000000 42 H 6.050892 0.000000 43 H 10.459954 7.592914 0.000000 44 H 5.556132 4.165025 9.356875 0.000000 45 H 11.634945 9.349070 2.297742 10.327110 0.000000 46 H 8.420651 7.812061 4.764500 7.317580 4.293871 47 H 13.172278 11.218717 4.718790 11.484636 2.456187 48 H 10.454768 9.996623 6.316763 8.893071 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618638626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197198013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000327 -0.000002702 -0.000001807 2 9 0.000000236 -0.000001796 -0.000000367 3 9 -0.000000276 0.000001426 0.000000061 4 8 -0.000000135 0.000001271 0.000000448 5 7 0.000000208 -0.000000652 0.000002584 6 7 -0.000000008 -0.000000151 -0.000001099 7 7 -0.000000231 0.000000356 0.000003082 8 7 0.000000271 -0.000000618 0.000004178 9 7 -0.000000325 0.000001580 -0.000000037 10 6 -0.000000008 0.000000013 0.000000061 11 6 0.000000024 -0.000000162 -0.000001390 12 6 0.000000177 -0.000001104 0.000001053 13 6 -0.000000162 0.000000453 0.000000096 14 6 -0.000000134 0.000000884 -0.000002393 15 6 0.000000146 -0.000000980 -0.000001453 16 6 0.000000166 -0.000000486 -0.000000225 17 6 -0.000000238 0.000001831 0.000000340 18 6 0.000000199 -0.000001216 -0.000001265 19 6 -0.000000098 -0.000000199 -0.000000272 20 6 -0.000000332 0.000002138 0.000000338 21 6 0.000000176 -0.000001490 0.000003071 22 6 0.000000334 -0.000002457 -0.000001613 23 6 0.000000002 0.000001154 0.000000176 24 6 0.000000037 -0.000000596 -0.000001089 25 6 -0.000000030 0.000000576 0.000004200 26 6 0.000000135 -0.000001238 -0.000001435 27 6 -0.000000118 0.000000719 -0.000000420 28 6 0.000000028 -0.000000776 -0.000001126 29 6 -0.000000210 0.000001314 -0.000000172 30 6 -0.000000101 0.000000544 -0.000000480 31 6 0.000000069 0.000001231 -0.000000412 32 1 0.000000139 -0.000001104 -0.000001728 33 1 0.000000178 -0.000001130 0.000001248 34 1 0.000000256 -0.000002044 0.000000814 35 1 -0.000000230 0.000001693 -0.000002113 36 1 -0.000000199 0.000001330 -0.000002424 37 1 -0.000000083 0.000000542 -0.000003468 38 1 -0.000000125 0.000001404 0.000001443 39 1 -0.000000371 0.000002543 0.000000499 40 1 0.000000154 -0.000000990 -0.000000343 41 1 -0.000000428 0.000003182 0.000000528 42 1 0.000000303 -0.000002235 0.000002789 43 1 0.000000430 -0.000003327 -0.000001665 44 1 -0.000000154 0.000001222 0.000004980 45 1 0.000000318 -0.000002343 -0.000001793 46 1 -0.000000194 0.000001351 -0.000000231 47 1 0.000000189 -0.000001345 -0.000001377 48 1 -0.000000316 0.000002385 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000051 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 95 101 102 120 157 DE= -2.23D-11 DEPred=-1.67D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00217 0.00260 0.00272 0.00450 0.00463 Eigenvalues --- 0.00606 0.00982 0.01141 0.01511 0.01679 Eigenvalues --- 0.01720 0.01836 0.01912 0.02037 0.02075 Eigenvalues --- 0.02104 0.02152 0.02167 0.02186 0.02198 Eigenvalues --- 0.02210 0.02217 0.02234 0.02247 0.02261 Eigenvalues --- 0.02277 0.02283 0.02329 0.02355 0.02469 Eigenvalues --- 0.02530 0.02772 0.02823 0.03916 0.04272 Eigenvalues --- 0.04994 0.05213 0.05563 0.05569 0.05637 Eigenvalues --- 0.05685 0.05985 0.06491 0.06880 0.07112 Eigenvalues --- 0.07957 0.08251 0.08452 0.09281 0.12245 Eigenvalues --- 0.13254 0.14002 0.15040 0.15403 0.15623 Eigenvalues --- 0.15933 0.15981 0.15989 0.16004 0.16007 Eigenvalues --- 0.16030 0.16051 0.16127 0.16383 0.16488 Eigenvalues --- 0.17500 0.19112 0.19675 0.21326 0.21834 Eigenvalues --- 0.21974 0.22581 0.22778 0.23162 0.23762 Eigenvalues --- 0.24185 0.24311 0.24414 0.24858 0.24974 Eigenvalues --- 0.25160 0.25525 0.25801 0.26554 0.27399 Eigenvalues --- 0.27896 0.29451 0.29680 0.31535 0.32349 Eigenvalues --- 0.32513 0.33165 0.33758 0.34368 0.34505 Eigenvalues --- 0.34611 0.34658 0.34744 0.34958 0.35296 Eigenvalues --- 0.35400 0.35503 0.35550 0.35592 0.35656 Eigenvalues --- 0.35699 0.35759 0.36001 0.36049 0.36279 Eigenvalues --- 0.37236 0.39526 0.42032 0.42249 0.42723 Eigenvalues --- 0.42861 0.43589 0.44291 0.45763 0.45927 Eigenvalues --- 0.46455 0.46658 0.47352 0.47614 0.47848 Eigenvalues --- 0.48155 0.48951 0.49334 0.50755 0.51549 Eigenvalues --- 0.52497 0.53645 0.54974 0.55797 0.61370 Eigenvalues --- 0.63507 0.67028 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.23516520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16862552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94830 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 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2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12241 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75214 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D13 1.96927 0.00000 0.00000 0.00000 0.00000 1.96927 D14 -2.22896 0.00000 0.00000 0.00000 0.00000 -2.22895 D15 -0.16452 0.00000 0.00000 0.00000 0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00001 0.00001 -0.91327 D31 1.25624 -0.00000 0.00000 0.00001 0.00001 1.25625 D32 -2.98096 0.00000 0.00000 0.00001 0.00001 -2.98095 D33 -2.98384 0.00000 0.00000 0.00001 0.00001 -2.98383 D34 -0.81431 0.00000 0.00000 0.00001 0.00001 -0.81430 D35 1.23167 0.00000 0.00000 0.00001 0.00001 1.23168 D36 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D37 -2.93107 -0.00000 0.00000 0.00001 0.00001 -2.93106 D38 -0.88509 0.00000 0.00000 0.00001 0.00001 -0.88508 D39 1.23355 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96961 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06490 D49 0.07176 0.00000 0.00000 0.00001 0.00001 0.07177 D50 1.15600 0.00000 0.00000 0.00000 0.00000 1.15600 D51 -1.99052 0.00000 0.00000 0.00001 0.00001 -1.99051 D52 -0.96256 0.00000 0.00000 0.00001 0.00001 -0.96256 D53 2.17411 0.00000 0.00000 0.00001 0.00001 2.17411 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11830 D55 -0.98360 0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 -0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 0.00000 0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93021 0.00000 0.00000 0.00004 0.00004 1.93025 D64 -1.21961 0.00000 0.00000 0.00004 0.00004 -1.21957 D65 -2.17300 0.00000 0.00000 0.00004 0.00004 -2.17296 D66 0.96037 0.00000 0.00000 0.00004 0.00004 0.96040 D67 -0.10469 0.00000 0.00000 0.00004 0.00004 -0.10465 D68 3.02867 0.00000 0.00000 0.00004 0.00004 3.02871 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01504 0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00001 0.00001 -3.12306 D87 3.13053 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92874 0.00000 0.00000 0.00006 0.00006 -2.92868 D90 0.21457 0.00000 0.00000 0.00006 0.00006 0.21463 D91 0.22795 0.00000 0.00000 0.00006 0.00006 0.22801 D92 -2.91193 0.00000 0.00000 0.00006 0.00006 -2.91187 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.526784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710352 2.595251 2 9 0 -3.549835 -0.978245 1.772326 3 9 0 -6.993183 -0.952006 -1.392038 4 8 0 -0.814881 0.230102 -1.271345 5 7 0 -2.110101 2.017349 0.699238 6 7 0 1.553248 -1.056710 0.251093 7 7 0 -1.842814 2.724441 -0.423184 8 7 0 -3.649922 3.570797 0.627744 9 7 0 8.624537 1.004024 -1.667019 10 6 0 -1.512282 -0.225098 -0.138764 11 6 0 -0.879975 -1.585519 0.283930 12 6 0 -1.358427 0.815105 0.998558 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817002 -2.562793 -0.894341 15 6 0 0.486859 -1.414902 0.895938 16 6 0 -3.943199 -0.794319 0.490850 17 6 0 -3.470595 -0.256779 -1.768119 18 6 0 2.655284 -0.987994 1.077175 19 6 0 -5.286950 -0.974751 0.214104 20 6 0 -4.810333 -0.427860 -2.099012 21 6 0 -3.193779 2.528158 1.301887 22 6 0 2.412472 -1.306155 2.384750 23 6 0 -5.696815 -0.783863 -1.096145 24 6 0 3.949630 -0.574727 0.501323 25 6 0 -2.793044 3.643553 -0.419556 26 6 0 5.148115 -0.723147 1.210030 27 6 0 3.983978 -0.018734 -0.783128 28 6 0 6.352228 -0.316833 0.657981 29 6 0 5.183014 0.389049 -1.346139 30 6 0 6.372916 0.242774 -0.624793 31 6 0 7.618192 0.663609 -1.201722 32 1 0 -1.534002 -2.002957 1.054636 33 1 0 -0.303021 1.077064 1.095209 34 1 0 -1.721733 0.427237 1.949163 35 1 0 -0.154818 -2.176440 -1.669802 36 1 0 -1.811698 -2.712812 -1.320754 37 1 0 -0.436251 -3.529564 -0.556743 38 1 0 -1.005257 1.178564 -1.369890 39 1 0 -2.756050 0.014984 -2.535249 40 1 0 -5.984593 -1.252089 0.993847 41 1 0 -5.164896 -0.289043 -3.112971 42 1 0 -3.601851 2.117710 2.214122 43 1 0 3.096828 -1.312807 3.220008 44 1 0 -2.862561 4.390565 -1.196891 45 1 0 5.149728 -1.170966 2.197647 46 1 0 3.056687 0.090754 -1.332872 47 1 0 7.276208 -0.436369 1.212096 48 1 0 5.201978 0.821328 -2.340130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603199 4.266616 6.291531 0.000000 5 N 5.071077 3.492555 6.085638 2.958892 0.000000 6 N 2.560267 5.325576 8.703580 3.095437 4.803207 7 N 5.961698 4.630774 6.401658 2.828029 1.353237 8 N 7.154730 4.691894 5.976007 4.775379 2.188461 9 N 9.349833 12.805226 15.742135 9.479352 11.038951 10 C 3.851540 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661425 2.935488 6.370879 2.406269 1.449137 13 C 5.012199 2.370434 4.133248 2.419189 2.855185 14 C 3.922257 4.134040 6.402152 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016236 4.308508 16 C 5.231403 1.353050 3.587831 3.733784 3.362908 17 C 6.247536 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243944 9.959478 4.363639 5.646576 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394976 4.108410 2.353587 4.132988 4.593528 21 C 5.937441 3.555692 5.814141 4.190673 1.341071 22 C 1.716224 6.002641 10.141789 5.113014 5.860059 23 C 7.493172 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617103 11.111809 5.146908 6.593813 25 C 7.096638 5.170889 6.301273 4.036127 2.088695 26 C 4.708263 8.719839 12.419107 6.528646 7.775148 27 C 4.968184 8.013074 11.033577 4.830043 6.594000 28 C 6.082094 9.986496 13.516879 7.442371 8.778447 29 C 6.286814 9.373205 12.249910 6.000467 7.747545 30 C 6.761082 10.280956 13.441308 7.216829 8.767198 31 C 8.192487 11.673280 14.701656 8.444494 10.004296 32 H 2.777003 2.372487 6.073991 3.303615 4.076894 33 H 3.338456 3.901870 7.420362 2.565136 2.075203 34 H 3.336930 2.312706 6.391722 3.351554 2.059515 35 H 4.386445 4.980970 6.952670 2.527032 5.198399 36 H 4.789849 3.949302 5.472961 3.107543 5.152071 37 H 3.830209 4.650612 7.094707 3.845660 5.928533 38 H 5.213133 4.582600 6.355712 0.972386 2.491090 39 H 6.453401 4.491303 4.493917 2.326342 3.858578 40 H 6.945154 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402236 42 H 5.814327 3.127751 5.824832 4.845488 2.128442 43 H 2.453392 6.810716 11.099975 6.152583 6.675053 44 H 8.044189 6.173550 6.755974 4.637671 3.129481 45 H 4.442694 8.712086 12.664283 7.040842 8.069430 46 H 4.894766 7.377747 10.103996 3.874563 5.876814 47 H 6.784173 10.854064 14.514231 8.489840 9.715274 48 H 7.107571 9.835903 12.359835 6.139580 8.008415 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973425 2.255306 0.000000 9 N 7.611104 10.680468 12.748200 0.000000 10 C 3.200162 2.981598 4.423331 10.324795 0.000000 11 C 2.490239 4.472452 5.863311 10.042294 1.558598 12 C 3.541221 2.429310 3.603095 10.334435 1.548933 13 C 4.650004 3.362067 4.201284 11.772535 1.536012 14 C 3.032884 5.406396 6.925540 10.122345 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507927 4.198660 4.377098 12.877827 2.574837 17 C 5.473216 3.653243 4.519143 12.161087 2.547703 18 C 1.378992 6.022137 7.793599 6.865182 4.407848 19 C 6.840788 5.094333 4.849017 14.176870 3.864533 20 C 6.812753 4.642367 4.977048 13.517864 3.841982 21 C 6.040671 2.199887 1.322737 12.280471 3.533175 22 C 2.313651 6.499050 7.976487 7.768108 4.789624 23 C 7.379221 5.254940 5.111226 14.443807 4.328870 24 C 2.457147 6.729906 8.657629 5.389704 5.510394 25 C 6.436807 1.322013 1.355127 11.784924 4.084808 26 C 3.735491 7.964065 9.807266 4.831774 6.813823 27 C 2.838214 6.450277 8.552878 4.833434 5.537749 28 C 4.872699 8.807780 10.731150 3.509084 7.905298 29 C 4.220968 7.461110 9.593774 3.510732 6.830953 30 C 5.068041 8.584727 10.634936 2.595290 7.914005 31 C 6.469445 9.714102 11.780028 1.159790 9.235000 32 H 3.327488 4.962621 5.977130 10.938247 2.141368 33 H 2.951484 2.718516 4.199877 9.345402 2.163476 34 H 3.976310 3.304518 3.917401 10.975188 2.197464 35 H 2.803769 5.331230 7.108108 9.337689 2.827459 36 H 4.066477 5.510927 6.830773 11.083761 2.770464 37 H 3.275013 6.411617 7.883261 10.192350 3.500292 38 H 3.764303 1.996870 4.087490 9.635957 1.934687 39 H 5.242354 3.554711 4.842245 11.456429 2.710671 40 H 7.576866 5.913974 5.370749 15.019884 4.726423 41 H 7.552462 5.229939 5.584484 13.925202 4.710794 42 H 6.364391 3.227649 2.151829 12.875873 3.923152 43 H 3.355993 7.346583 8.722846 7.733454 5.805890 44 H 7.160225 2.101066 2.149709 11.985120 4.924148 45 H 4.091063 8.422505 10.118436 5.633873 7.122911 46 H 2.466971 5.636395 7.805980 5.652138 4.732984 47 H 5.836148 9.788842 11.652431 3.490275 8.894212 48 H 4.853318 7.544906 9.732625 3.492902 7.142990 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491619 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400820 5.887068 4.292276 2.217467 19 C 4.449645 4.387738 2.448794 4.871444 5.830566 20 C 4.739863 4.801620 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454656 6.032435 5.409216 22 C 3.915571 4.543231 6.178599 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197874 6.527207 24 C 4.939033 5.509478 7.016589 5.349866 3.585024 25 C 5.612301 3.474089 4.081519 6.530612 6.170596 26 C 6.159481 6.689247 8.322416 6.587510 4.722762 27 C 5.220293 5.693065 7.001636 5.434520 4.122910 28 C 7.352159 7.800736 9.418725 7.671499 5.972012 29 C 6.581480 6.962010 8.269262 6.702065 5.507724 30 C 7.534777 7.920638 9.396824 7.722615 6.301284 31 C 8.915412 9.243585 10.698143 9.036406 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062783 35 H 2.166127 4.185470 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776154 3.753192 39 H 3.745536 3.883470 2.129417 3.619036 4.932958 40 H 5.164522 5.067023 3.424223 5.655723 6.474240 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984793 2.864844 3.749559 6.270968 5.561880 43 H 4.950746 5.414069 7.177973 5.814499 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021539 45 H 6.339675 6.909296 8.604573 6.862903 4.847298 46 H 4.573975 5.045145 6.138844 4.715834 3.720028 47 H 8.288869 8.727468 10.410883 8.628951 6.866785 48 H 7.047606 7.361100 8.504305 7.054835 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154207 6.828276 4.223151 4.787212 22 C 6.651570 7.277223 1.367455 8.006412 8.546604 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674013 4.182139 7.305868 5.286759 4.844216 26 C 9.119993 9.130664 2.510379 10.485502 10.497983 27 C 8.066269 7.523132 2.483067 9.373289 8.901620 28 C 10.307849 10.118173 3.780685 11.666206 11.498527 29 C 9.384171 8.687929 3.762728 10.673072 10.054907 30 C 10.427965 9.922270 4.269927 11.753238 11.299918 31 C 11.775233 11.141324 5.705403 13.085544 12.508584 32 H 2.753705 3.842847 4.310542 3.980995 4.812564 33 H 4.137417 4.473400 3.607819 5.461304 5.725706 34 H 2.924685 4.164682 4.682042 4.205564 5.163173 35 H 4.574987 3.832641 4.105480 5.597494 4.991550 36 H 3.392024 2.997361 5.355277 4.177801 3.849481 37 H 4.569212 4.624478 4.322829 5.536294 5.579584 38 H 3.998265 2.880396 4.907307 5.047643 4.194142 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400896 4.638283 7.077414 4.050055 5.152037 43 H 7.568296 8.314304 2.211831 8.912770 9.570700 44 H 5.558711 4.721632 8.034108 6.054353 5.274928 45 H 9.259392 9.532733 2.740655 10.625309 10.872732 46 H 7.287505 6.551002 2.670796 8.552468 7.921234 47 H 11.248263 11.153820 4.655688 12.614229 12.531879 48 H 9.708709 8.758026 4.630040 10.943839 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829246 2.538728 9.780059 0.000000 25 C 2.089990 7.711104 5.337759 8.006595 0.000000 26 C 8.953581 3.033744 11.087589 1.400235 9.207911 27 C 7.896464 3.763314 9.716026 1.400044 7.711845 28 C 9.981726 4.413861 12.185012 2.421472 10.024059 29 C 9.042041 4.946630 10.945726 2.421408 8.664171 30 C 10.022811 5.209764 12.122482 2.794416 9.778663 31 C 11.253591 6.621349 13.393869 4.229915 10.857517 32 H 4.831873 4.222487 4.841597 5.693525 5.970051 33 H 3.241121 3.836216 6.112127 4.600670 3.883502 34 H 2.645705 4.504002 5.151887 5.938395 4.135604 35 H 6.340304 4.877270 5.743003 4.911799 6.511196 36 H 6.021309 5.792500 4.343435 6.409702 6.494503 37 H 6.910460 4.659522 5.958470 5.393192 7.551615 38 H 3.708022 5.652611 5.092816 5.579101 3.189904 39 H 4.607739 7.257094 3.370056 7.384760 4.200481 40 H 4.708905 8.511652 2.161045 9.969463 6.012570 41 H 5.595793 9.416791 2.143682 9.809145 5.324048 42 H 1.080353 6.922720 4.875025 8.198035 3.149385 43 H 7.616031 1.079835 9.810052 2.943346 8.514841 44 H 3.134033 8.550248 5.900666 8.599070 1.080329 45 H 9.170606 2.746972 11.342240 2.161771 9.649713 46 H 7.207719 4.023317 8.800273 2.145806 6.904772 47 H 10.881962 5.078146 13.181353 3.404476 10.986259 48 H 9.309473 5.884897 11.086380 3.404585 8.693327 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523544 8.389466 33 H 5.741849 4.807004 6.813697 6.044016 6.944249 34 H 7.004607 6.341880 8.210338 7.650883 8.496036 35 H 6.206979 4.750949 7.156701 5.931184 7.039599 36 H 7.668287 6.413810 8.735319 7.651678 8.729705 37 H 6.494813 5.649389 7.607933 6.896000 7.784595 38 H 6.938045 5.164327 7.776957 6.238477 7.474511 39 H 8.777686 6.964125 9.657513 8.036333 9.329510 40 H 11.147362 10.200549 12.376779 11.527546 12.552396 41 H 11.190843 9.444741 12.118787 10.519541 11.815031 42 H 9.254219 8.431649 10.364954 9.635227 10.539014 43 H 2.931806 4.299624 4.260702 5.300773 5.285365 44 H 9.803788 8.154031 10.512492 8.986974 10.140291 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257872 3.317151 0.000000 34 H 9.859926 2.596394 1.778836 0.000000 35 H 8.288827 3.058563 4.272299 4.725597 0.000000 36 H 10.016846 2.494692 4.740901 4.534353 1.776170 37 H 9.103447 2.476313 4.895683 4.856779 1.774556 38 H 8.640447 4.034845 2.565180 3.477634 3.474082 39 H 10.479690 4.295668 4.508391 4.620575 3.509664 40 H 13.911368 4.513896 6.141293 4.680249 6.475780 41 H 12.960237 5.787041 6.573648 6.163897 5.544897 42 H 11.818281 4.753978 3.635545 2.542193 6.738444 43 H 6.625757 5.158462 4.667465 5.278383 5.935429 44 H 11.123687 6.907356 4.773285 5.187207 7.119064 45 H 4.584178 6.831613 6.000124 7.059248 6.641262 46 H 4.599205 5.581957 4.260989 5.806744 3.945562 47 H 2.674588 8.949793 7.729739 9.069290 8.158023 48 H 2.675619 8.054468 6.493995 8.154209 6.175048 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811594 0.000000 39 H 3.131720 4.675443 2.403592 0.000000 40 H 4.990405 6.194781 6.024044 4.948079 0.000000 41 H 4.508950 6.276572 4.742868 2.495743 4.297129 42 H 6.247715 7.042046 4.524316 5.262448 4.303727 43 H 6.831703 5.626767 6.640873 8.315178 9.350491 44 H 7.181756 8.308141 3.714359 4.576927 6.810724 45 H 7.950968 6.659791 7.492092 9.290216 11.199500 46 H 5.617945 5.090157 4.205246 5.936275 9.431945 47 H 9.705027 8.495803 8.823679 10.718792 13.287658 48 H 7.919654 7.341686 6.292754 8.001154 11.855540 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459961 7.592928 0.000000 44 H 5.556154 4.165025 9.356910 0.000000 45 H 11.634944 9.349107 2.297769 10.327163 0.000000 46 H 8.420655 7.811905 4.764485 7.317402 4.293870 47 H 13.172280 11.218714 4.718800 11.484648 2.456189 48 H 10.454773 9.996461 6.316750 8.892876 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626615409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205174789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 -0.000002658 -0.000001744 2 9 0.000000250 -0.000001819 -0.000000417 3 9 -0.000000170 0.000001458 0.000000107 4 8 -0.000000193 0.000001254 0.000000428 5 7 -0.000000010 -0.000000751 0.000002407 6 7 0.000000007 -0.000000398 -0.000001262 7 7 0.000000099 0.000000482 0.000003128 8 7 0.000000092 -0.000000685 0.000004326 9 7 -0.000000175 0.000001636 -0.000000090 10 6 -0.000000002 0.000000201 0.000000102 11 6 0.000000049 -0.000000380 -0.000001413 12 6 0.000000166 -0.000001033 0.000001144 13 6 -0.000000020 0.000000474 0.000000044 14 6 -0.000000150 0.000000905 -0.000002435 15 6 0.000000117 -0.000000917 -0.000001403 16 6 0.000000036 -0.000000503 -0.000000143 17 6 -0.000000257 0.000001796 0.000000285 18 6 0.000000135 -0.000001095 -0.000001283 19 6 0.000000046 -0.000000210 -0.000000148 20 6 -0.000000271 0.000002158 0.000000322 21 6 0.000000195 -0.000001252 0.000003160 22 6 0.000000315 -0.000002490 -0.000001516 23 6 -0.000000201 0.000001124 0.000000068 24 6 0.000000107 -0.000000552 -0.000001005 25 6 -0.000000046 0.000000329 0.000004196 26 6 0.000000207 -0.000001333 -0.000001323 27 6 -0.000000103 0.000000787 -0.000000533 28 6 0.000000092 -0.000000707 -0.000001121 29 6 -0.000000110 0.000001300 -0.000000228 30 6 -0.000000041 0.000000601 -0.000000604 31 6 -0.000000323 0.000001098 -0.000000206 32 1 0.000000140 -0.000001090 -0.000001739 33 1 0.000000153 -0.000001140 0.000001239 34 1 0.000000282 -0.000001978 0.000000736 35 1 -0.000000255 0.000001672 -0.000002097 36 1 -0.000000197 0.000001343 -0.000002426 37 1 -0.000000105 0.000000546 -0.000003445 38 1 -0.000000193 0.000001393 0.000001434 39 1 -0.000000332 0.000002610 0.000000498 40 1 0.000000134 -0.000001007 -0.000000355 41 1 -0.000000436 0.000003202 0.000000510 42 1 0.000000329 -0.000002265 0.000002725 43 1 0.000000454 -0.000003336 -0.000001687 44 1 -0.000000120 0.000001225 0.000004972 45 1 0.000000289 -0.000002274 -0.000001819 46 1 -0.000000179 0.000001278 -0.000000255 47 1 0.000000158 -0.000001280 -0.000001338 48 1 -0.000000319 0.000002281 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 95 101 102 120 158 DE= 5.91D-12 DEPred=-3.53D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00144 0.00236 0.00272 0.00454 0.00462 Eigenvalues --- 0.00603 0.00976 0.01142 0.01510 0.01689 Eigenvalues --- 0.01724 0.01843 0.01912 0.02038 0.02073 Eigenvalues --- 0.02104 0.02152 0.02167 0.02186 0.02198 Eigenvalues --- 0.02209 0.02217 0.02235 0.02250 0.02262 Eigenvalues --- 0.02277 0.02283 0.02327 0.02352 0.02467 Eigenvalues --- 0.02531 0.02773 0.02828 0.03911 0.04248 Eigenvalues --- 0.05000 0.05214 0.05568 0.05578 0.05647 Eigenvalues --- 0.05687 0.05963 0.06491 0.06833 0.07119 Eigenvalues --- 0.07985 0.08254 0.08443 0.09283 0.12261 Eigenvalues --- 0.13240 0.14082 0.15059 0.15411 0.15621 Eigenvalues --- 0.15929 0.15981 0.15989 0.16004 0.16008 Eigenvalues --- 0.16027 0.16051 0.16127 0.16383 0.16467 Eigenvalues --- 0.17500 0.19249 0.19862 0.21298 0.21831 Eigenvalues --- 0.21966 0.22587 0.22772 0.23146 0.23760 Eigenvalues --- 0.24177 0.24329 0.24416 0.24858 0.24973 Eigenvalues --- 0.25166 0.25518 0.25803 0.26615 0.27399 Eigenvalues --- 0.27921 0.29440 0.29694 0.31528 0.32338 Eigenvalues --- 0.32524 0.33182 0.33798 0.34369 0.34506 Eigenvalues --- 0.34618 0.34656 0.34752 0.34949 0.35293 Eigenvalues --- 0.35394 0.35503 0.35545 0.35592 0.35662 Eigenvalues --- 0.35701 0.35763 0.36001 0.36050 0.36277 Eigenvalues --- 0.37271 0.39428 0.42019 0.42239 0.42693 Eigenvalues --- 0.42865 0.43589 0.44344 0.45766 0.45962 Eigenvalues --- 0.46445 0.46660 0.47345 0.47611 0.47853 Eigenvalues --- 0.48132 0.48991 0.49314 0.50762 0.51554 Eigenvalues --- 0.52539 0.53653 0.54962 0.55768 0.61326 Eigenvalues --- 0.63519 0.66942 1.28297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.95102245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50588 0.49412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -0.00000 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-0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.908128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710324 2.595253 2 9 0 -3.549839 -0.978268 1.772316 3 9 0 -6.993177 -0.952008 -1.392057 4 8 0 -0.814880 0.230119 -1.271334 5 7 0 -2.110116 2.017347 0.699257 6 7 0 1.553252 -1.056711 0.251089 7 7 0 -1.842828 2.724448 -0.423158 8 7 0 -3.649943 3.570788 0.627770 9 7 0 8.624549 1.003986 -1.667034 10 6 0 -1.512284 -0.225092 -0.138759 11 6 0 -0.879971 -1.585514 0.283927 12 6 0 -1.358438 0.815103 0.998572 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816995 -2.562780 -0.894350 15 6 0 0.486862 -1.414894 0.895936 16 6 0 -3.943200 -0.794330 0.490842 17 6 0 -3.470591 -0.256764 -1.768120 18 6 0 2.655287 -0.987985 1.077174 19 6 0 -5.286949 -0.974764 0.214090 20 6 0 -4.810328 -0.427847 -2.099019 21 6 0 -3.193799 2.528146 1.301907 22 6 0 2.412471 -1.306130 2.384751 23 6 0 -5.696812 -0.783864 -1.096158 24 6 0 3.949635 -0.574728 0.501319 25 6 0 -2.793062 3.643556 -0.419526 26 6 0 5.148114 -0.723107 1.210045 27 6 0 3.983992 -0.018786 -0.783154 28 6 0 6.352229 -0.316803 0.657993 29 6 0 5.183030 0.388986 -1.346169 30 6 0 6.372925 0.242753 -0.624803 31 6 0 7.618202 0.663579 -1.201735 32 1 0 -1.533997 -2.002958 1.054631 33 1 0 -0.303034 1.077068 1.095228 34 1 0 -1.721746 0.427227 1.949172 35 1 0 -0.154813 -2.176420 -1.669809 36 1 0 -1.811691 -2.712799 -1.320764 37 1 0 -0.436241 -3.529551 -0.556758 38 1 0 -1.005260 1.178582 -1.369873 39 1 0 -2.756045 0.015010 -2.535246 40 1 0 -5.984593 -1.252112 0.993828 41 1 0 -5.164888 -0.289021 -3.112978 42 1 0 -3.601872 2.117689 2.214137 43 1 0 3.096824 -1.312775 3.220012 44 1 0 -2.862579 4.390574 -1.196856 45 1 0 5.149721 -1.170885 2.197681 46 1 0 3.056706 0.090671 -1.332912 47 1 0 7.276204 -0.436306 1.212123 48 1 0 5.202000 0.821226 -2.340176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603186 4.266616 6.291531 0.000000 5 N 5.071056 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325583 8.703583 3.095440 4.803223 7 N 5.961676 4.630777 6.401655 2.828030 1.353237 8 N 7.154709 4.691899 5.976002 4.775379 2.188460 9 N 9.349834 12.805241 15.742138 9.479360 11.038989 10 C 3.851530 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661405 2.935490 6.370877 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922267 4.134033 6.402150 2.818228 5.018895 15 C 1.745966 4.153751 7.835825 3.016232 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362909 17 C 6.247532 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243949 9.959480 4.363636 5.646584 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937421 3.555697 5.814137 4.190674 1.341071 22 C 1.716224 6.002642 10.141790 5.113004 5.860050 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617112 11.111812 5.146910 6.593832 25 C 7.096617 5.170893 6.301269 4.036128 2.088695 26 C 4.708263 8.719842 12.419109 6.528642 7.775146 27 C 4.968186 8.013092 11.033581 4.830056 6.594052 28 C 6.082093 9.986501 13.516881 7.442370 8.778453 29 C 6.286816 9.373224 12.249914 6.000480 7.747600 30 C 6.761083 10.280969 13.441311 7.216835 8.767229 31 C 8.192488 11.673294 14.701658 8.444502 10.004331 32 H 2.777005 2.372485 6.073996 3.303616 4.076893 33 H 3.338431 3.901871 7.420361 2.565136 2.075202 34 H 3.336913 2.312708 6.391720 3.351554 2.059514 35 H 4.386453 4.980964 6.952666 2.527034 5.198400 36 H 4.789857 3.949292 5.472958 3.107547 5.152069 37 H 3.830227 4.650605 7.094707 3.845661 5.928533 38 H 5.213117 4.582601 6.355711 0.972386 2.491090 39 H 6.453396 4.491303 4.493917 2.326343 3.858573 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814309 3.127757 5.824828 4.845488 2.128442 43 H 2.453391 6.810716 11.099976 6.152571 6.675039 44 H 8.044167 6.173554 6.755970 4.637672 3.129481 45 H 4.442692 8.712083 12.664285 7.040834 8.069407 46 H 4.894769 7.377772 10.104001 3.874585 5.876890 47 H 6.784172 10.854066 14.514232 8.489836 9.715269 48 H 7.107574 9.835927 12.359840 6.139599 8.008489 6 7 8 9 10 6 N 0.000000 7 N 5.126903 0.000000 8 N 6.973441 2.255307 0.000000 9 N 7.611104 10.680506 12.748246 0.000000 10 C 3.200169 2.981598 4.423331 10.324807 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541237 2.429310 3.603095 10.334465 1.548933 13 C 4.650008 3.362066 4.201283 11.772543 1.536012 14 C 3.032878 5.406397 6.925540 10.122332 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507932 4.198661 4.377100 12.877837 2.574836 17 C 5.473218 3.653239 4.519139 12.161090 2.547703 18 C 1.378992 6.022142 7.793607 6.865182 4.407850 19 C 6.840792 5.094333 4.849017 14.176878 3.864532 20 C 6.812755 4.642362 4.977043 13.517865 3.841982 21 C 6.040688 2.199887 1.322737 12.280514 3.533175 22 C 2.313651 6.499037 7.976477 7.768109 4.789619 23 C 7.379224 5.254937 5.111222 14.443811 4.328870 24 C 2.457148 6.729922 8.657649 5.389704 5.510400 25 C 6.436822 1.322013 1.355127 11.784967 4.084808 26 C 3.735494 7.964060 9.807262 4.831774 6.813823 27 C 2.838211 6.450330 8.552936 4.833434 5.537766 28 C 4.872701 8.807784 10.731157 3.509084 7.905301 29 C 4.220966 7.461167 9.593837 3.510731 6.830970 30 C 5.068041 8.584758 10.634973 2.595290 7.914015 31 C 6.469445 9.714137 11.780071 1.159790 9.235011 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951505 2.718516 4.199877 9.345436 2.163476 34 H 3.976326 3.304518 3.917401 10.975218 2.197464 35 H 2.803763 5.331232 7.108109 9.337676 2.827459 36 H 4.066472 5.510927 6.830771 11.083749 2.770464 37 H 3.275003 6.411618 7.883261 10.192330 3.500292 38 H 3.764310 1.996870 4.087491 9.635975 1.934687 39 H 5.242355 3.554706 4.842240 11.456430 2.710672 40 H 7.576870 5.913975 5.370751 15.019894 4.726423 41 H 7.552463 5.229933 5.584476 13.925200 4.710794 42 H 6.364408 3.227649 2.151829 12.875916 3.923152 43 H 3.355993 7.346566 8.722831 7.733456 5.805882 44 H 7.160239 2.101066 2.149709 11.985165 4.924149 45 H 4.091069 8.422480 10.118408 5.633872 7.122906 46 H 2.466965 5.636476 7.806064 5.652138 4.733009 47 H 5.836151 9.788833 11.652423 3.490275 8.894212 48 H 4.853314 7.544986 9.732713 3.492902 7.143012 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871439 5.830568 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543223 6.178596 4.770862 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527209 24 C 4.939033 5.509495 7.016593 5.349861 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159484 6.689247 8.322416 6.587518 4.722764 27 C 5.220290 5.693107 7.001647 5.434496 4.122909 28 C 7.352161 7.800743 9.418727 7.671503 5.972014 29 C 6.581477 6.962053 8.269274 6.702042 5.507723 30 C 7.534777 7.920663 9.396831 7.722605 6.301284 31 C 8.915412 9.243613 10.698150 9.036395 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164521 5.067023 3.424223 5.655717 6.474242 41 H 5.619641 5.710779 3.422446 5.384836 7.020061 42 H 4.984794 2.864843 3.749559 6.270967 5.561884 43 H 4.950746 5.414058 7.177969 5.814505 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339682 6.909280 8.604571 6.862924 4.847302 46 H 4.573969 5.045207 6.138860 4.715793 3.720025 47 H 8.288873 8.727466 10.410883 8.628962 6.866787 48 H 7.047601 7.361156 8.504320 7.054801 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154203 6.828285 4.223151 4.787207 22 C 6.651570 7.277220 1.367456 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138944 25 C 4.674015 4.182134 7.305874 5.286759 4.844211 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066282 7.523137 2.483068 9.373299 8.901623 28 C 10.307853 10.118173 3.780686 11.666209 11.498527 29 C 9.384184 8.687933 3.762728 10.673082 10.054909 30 C 10.427974 9.922273 4.269927 11.753245 11.299919 31 C 11.775243 11.141327 5.705403 13.085552 12.508585 32 H 2.753707 3.842852 4.310542 3.980998 4.812570 33 H 4.137417 4.473398 3.607829 5.461303 5.725704 34 H 2.924686 4.164681 4.682053 4.205564 5.163172 35 H 4.574982 3.832640 4.105478 5.597488 4.991548 36 H 3.392016 2.997363 5.355275 4.177794 3.849482 37 H 4.569208 4.624480 4.322827 5.536290 5.579585 38 H 3.998266 2.880395 4.907305 5.047643 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400897 4.638279 7.077425 4.050054 5.152032 43 H 7.568295 8.314299 2.211832 8.912770 9.570697 44 H 5.558713 4.721628 8.034112 6.054353 5.274922 45 H 9.259390 9.532732 2.740656 10.625309 10.872733 46 H 7.287523 6.551009 2.670796 8.552482 7.921237 47 H 11.248264 11.153819 4.655689 12.614231 12.531879 48 H 9.708726 8.758033 4.630040 10.943853 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829267 2.538728 9.780062 0.000000 25 C 2.089990 7.711092 5.337756 8.006612 0.000000 26 C 8.953580 3.033742 11.087591 1.400236 9.207905 27 C 7.896519 3.763317 9.716031 1.400044 7.711902 28 C 9.981733 4.413860 12.185014 2.421472 10.024063 29 C 9.042099 4.946633 10.945731 2.421408 8.664233 30 C 10.022846 5.209765 12.122486 2.794416 9.778698 31 C 11.253631 6.621350 13.393873 4.229915 10.857557 32 H 4.831872 4.222487 4.841602 5.693524 5.970051 33 H 3.241121 3.836205 6.112126 4.600690 3.883501 34 H 2.645704 4.503999 5.151885 5.938414 4.135604 35 H 6.340305 4.877275 5.742999 4.911793 6.511197 36 H 6.021306 5.792504 4.343432 6.409697 6.494503 37 H 6.910459 4.659532 5.958469 5.393183 7.551616 38 H 3.708022 5.652599 5.092815 5.579107 3.189905 39 H 4.607735 7.257089 3.370056 7.384759 4.200475 40 H 4.708906 8.511655 2.161045 9.969469 6.012571 41 H 5.595786 9.416788 2.143682 9.809144 5.324040 42 H 1.080353 6.922715 4.875021 8.198056 3.149385 43 H 7.616019 1.079835 9.810051 2.943347 8.514823 44 H 3.134033 8.550234 5.900663 8.599087 1.080329 45 H 9.170581 2.746967 11.342241 2.161771 9.649685 46 H 7.207798 4.023321 8.800280 2.145806 6.904857 47 H 10.881957 5.078144 13.181353 3.404476 10.986249 48 H 9.309553 5.884901 11.086387 3.404585 8.693415 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523542 8.389466 33 H 5.741848 4.807057 6.813705 6.044069 6.944280 34 H 7.004609 6.341922 8.210347 7.650925 8.496063 35 H 6.206989 4.750920 7.156706 5.931156 7.039588 36 H 7.668295 6.413787 8.735323 7.651656 8.729696 37 H 6.494824 5.649353 7.607937 6.895964 7.784578 38 H 6.938040 5.164354 7.776957 6.238506 7.474525 39 H 8.777685 6.964127 9.657512 8.036335 9.329510 40 H 11.147366 10.200561 12.376784 11.527558 12.552404 41 H 11.190843 9.444739 12.118786 10.519540 11.815030 42 H 9.254220 8.431703 10.364964 9.635284 10.539049 43 H 2.931802 4.299629 4.260700 5.300778 5.285367 44 H 9.803781 8.154087 10.512495 8.987037 10.140326 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257905 3.317149 0.000000 34 H 9.859955 2.596393 1.778836 0.000000 35 H 8.288815 3.058564 4.272304 4.725598 0.000000 36 H 10.016835 2.494692 4.740902 4.534351 1.776170 37 H 9.103428 2.476313 4.895686 4.856779 1.774556 38 H 8.640463 4.034845 2.565180 3.477635 3.474083 39 H 10.479690 4.295673 4.508389 4.620574 3.509665 40 H 13.911377 4.513898 6.141293 4.680249 6.475774 41 H 12.960235 5.787047 6.573646 6.163895 5.544895 42 H 11.818321 4.753977 3.635545 2.542193 6.738444 43 H 6.625759 5.158462 4.667450 5.278377 5.935434 44 H 11.123727 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831618 6.000102 7.059234 6.641285 46 H 4.599204 5.581953 4.261067 5.806802 3.945511 47 H 2.674588 8.949795 7.729735 9.069290 8.158035 48 H 2.675619 8.054464 6.494063 8.154263 6.175007 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131727 4.675448 2.403590 0.000000 40 H 4.990396 6.194776 6.024045 4.948079 0.000000 41 H 4.508954 6.276575 4.742866 2.495743 4.297129 42 H 6.247711 7.042045 4.524317 5.262444 4.303728 43 H 6.831708 5.626779 6.640858 8.315172 9.350493 44 H 7.181757 8.308142 3.714360 4.576921 6.810725 45 H 7.950988 6.659821 7.492077 9.290214 11.199501 46 H 5.617907 5.090099 4.205292 5.936279 9.431960 47 H 9.705038 8.495817 8.823673 10.718791 13.287661 48 H 7.919621 7.341635 6.292795 8.001157 11.855555 41 42 43 44 45 41 H 0.000000 42 H 6.050902 0.000000 43 H 10.459958 7.592918 0.000000 44 H 5.556146 4.165025 9.356891 0.000000 45 H 11.634945 9.349085 2.297755 10.327133 0.000000 46 H 8.420653 7.811979 4.764493 7.317487 4.293871 47 H 13.172280 11.218710 4.718795 11.484636 2.456188 48 H 10.454771 9.996537 6.316757 8.892967 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622939415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201498847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2404 764. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000350 -0.000002698 -0.000001765 2 9 0.000000235 -0.000001814 -0.000000431 3 9 -0.000000203 0.000001444 0.000000090 4 8 -0.000000163 0.000001288 0.000000439 5 7 0.000000149 -0.000000747 0.000002423 6 7 0.000000064 -0.000000263 -0.000001183 7 7 -0.000000051 0.000000420 0.000003145 8 7 0.000000136 -0.000000604 0.000004212 9 7 -0.000000229 0.000001621 -0.000000075 10 6 -0.000000030 0.000000123 0.000000061 11 6 0.000000042 -0.000000315 -0.000001390 12 6 0.000000140 -0.000001010 0.000001104 13 6 -0.000000080 0.000000474 0.000000075 14 6 -0.000000139 0.000000889 -0.000002401 15 6 0.000000099 -0.000000954 -0.000001409 16 6 0.000000076 -0.000000498 -0.000000150 17 6 -0.000000243 0.000001805 0.000000316 18 6 0.000000157 -0.000001156 -0.000001275 19 6 0.000000043 -0.000000204 -0.000000158 20 6 -0.000000292 0.000002155 0.000000323 21 6 0.000000202 -0.000001338 0.000003121 22 6 0.000000338 -0.000002467 -0.000001614 23 6 -0.000000147 0.000001138 0.000000076 24 6 0.000000039 -0.000000562 -0.000001059 25 6 -0.000000056 0.000000420 0.000004228 26 6 0.000000157 -0.000001290 -0.000001367 27 6 -0.000000103 0.000000739 -0.000000463 28 6 0.000000101 -0.000000762 -0.000001078 29 6 -0.000000245 0.000001320 -0.000000238 30 6 -0.000000104 0.000000556 -0.000000515 31 6 -0.000000085 0.000001170 -0.000000317 32 1 0.000000138 -0.000001089 -0.000001744 33 1 0.000000170 -0.000001141 0.000001240 34 1 0.000000273 -0.000002013 0.000000784 35 1 -0.000000237 0.000001687 -0.000002114 36 1 -0.000000201 0.000001338 -0.000002425 37 1 -0.000000099 0.000000551 -0.000003453 38 1 -0.000000183 0.000001380 0.000001444 39 1 -0.000000345 0.000002579 0.000000491 40 1 0.000000129 -0.000000995 -0.000000351 41 1 -0.000000429 0.000003188 0.000000518 42 1 0.000000320 -0.000002268 0.000002781 43 1 0.000000440 -0.000003338 -0.000001675 44 1 -0.000000129 0.000001207 0.000004988 45 1 0.000000306 -0.000002323 -0.000001820 46 1 -0.000000170 0.000001332 -0.000000228 47 1 0.000000174 -0.000001328 -0.000001371 48 1 -0.000000313 0.000002354 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001367 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 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 95 101 102 120 159 DE= -3.32D-11 DEPred=-2.91D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00264 0.00273 0.00450 0.00465 Eigenvalues --- 0.00606 0.00982 0.01141 0.01511 0.01678 Eigenvalues --- 0.01722 0.01842 0.01914 0.02037 0.02076 Eigenvalues --- 0.02104 0.02152 0.02168 0.02187 0.02198 Eigenvalues --- 0.02210 0.02217 0.02234 0.02249 0.02262 Eigenvalues --- 0.02277 0.02283 0.02329 0.02356 0.02469 Eigenvalues --- 0.02530 0.02771 0.02819 0.03919 0.04261 Eigenvalues --- 0.04997 0.05217 0.05568 0.05571 0.05642 Eigenvalues --- 0.05686 0.05988 0.06492 0.06881 0.07120 Eigenvalues --- 0.07977 0.08247 0.08486 0.09281 0.12259 Eigenvalues --- 0.13247 0.14086 0.15052 0.15415 0.15625 Eigenvalues --- 0.15932 0.15982 0.15989 0.16004 0.16008 Eigenvalues --- 0.16030 0.16052 0.16128 0.16381 0.16491 Eigenvalues --- 0.17506 0.19239 0.19780 0.21329 0.21835 Eigenvalues --- 0.21977 0.22589 0.22779 0.23162 0.23764 Eigenvalues --- 0.24192 0.24327 0.24415 0.24859 0.24974 Eigenvalues --- 0.25164 0.25524 0.25803 0.26594 0.27400 Eigenvalues --- 0.27913 0.29515 0.29686 0.31534 0.32368 Eigenvalues --- 0.32525 0.33180 0.33780 0.34369 0.34507 Eigenvalues --- 0.34619 0.34659 0.34746 0.34967 0.35293 Eigenvalues --- 0.35400 0.35503 0.35554 0.35593 0.35660 Eigenvalues --- 0.35700 0.35763 0.36002 0.36056 0.36279 Eigenvalues --- 0.37261 0.39507 0.42045 0.42245 0.42749 Eigenvalues --- 0.42900 0.43586 0.44324 0.45767 0.45944 Eigenvalues --- 0.46453 0.46657 0.47349 0.47630 0.47848 Eigenvalues --- 0.48151 0.48968 0.49337 0.50764 0.51570 Eigenvalues --- 0.52502 0.53652 0.54980 0.55813 0.61398 Eigenvalues --- 0.63523 0.66992 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.09303287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25454429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 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1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 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-0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.671743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710348 2.595251 2 9 0 -3.549836 -0.978249 1.772324 3 9 0 -6.993182 -0.952006 -1.392040 4 8 0 -0.814881 0.230104 -1.271343 5 7 0 -2.110103 2.017349 0.699240 6 7 0 1.553248 -1.056710 0.251092 7 7 0 -1.842816 2.724442 -0.423181 8 7 0 -3.649924 3.570797 0.627747 9 7 0 8.624538 1.004020 -1.667021 10 6 0 -1.512282 -0.225097 -0.138763 11 6 0 -0.879974 -1.585519 0.283929 12 6 0 -1.358429 0.815104 0.998560 13 6 0 -2.998292 -0.432519 -0.467527 14 6 0 -0.817001 -2.562792 -0.894342 15 6 0 0.486860 -1.414901 0.895938 16 6 0 -3.943199 -0.794321 0.490849 17 6 0 -3.470594 -0.256777 -1.768119 18 6 0 2.655284 -0.987993 1.077175 19 6 0 -5.286950 -0.974753 0.214102 20 6 0 -4.810333 -0.427858 -2.099013 21 6 0 -3.193782 2.528157 1.301889 22 6 0 2.412472 -1.306151 2.384750 23 6 0 -5.696815 -0.783863 -1.096146 24 6 0 3.949631 -0.574727 0.501322 25 6 0 -2.793046 3.643554 -0.419552 26 6 0 5.148114 -0.723142 1.210032 27 6 0 3.983979 -0.018740 -0.783132 28 6 0 6.352228 -0.316829 0.657982 29 6 0 5.183016 0.389041 -1.346143 30 6 0 6.372917 0.242772 -0.624794 31 6 0 7.618193 0.663606 -1.201724 32 1 0 -1.534001 -2.002957 1.054636 33 1 0 -0.303023 1.077065 1.095212 34 1 0 -1.721736 0.427236 1.949164 35 1 0 -0.154817 -2.176438 -1.669803 36 1 0 -1.811697 -2.712810 -1.320755 37 1 0 -0.436250 -3.529562 -0.556745 38 1 0 -1.005257 1.178566 -1.369888 39 1 0 -2.756050 0.014988 -2.535248 40 1 0 -5.984593 -1.252092 0.993845 41 1 0 -5.164895 -0.289040 -3.112972 42 1 0 -3.601854 2.117708 2.214123 43 1 0 3.096827 -1.312803 3.220009 44 1 0 -2.862562 4.390567 -1.196887 45 1 0 5.149727 -1.170956 2.197651 46 1 0 3.056689 0.090744 -1.332877 47 1 0 7.276207 -0.436361 1.212099 48 1 0 5.201980 0.821316 -2.340135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603197 4.266616 6.291531 0.000000 5 N 5.071075 3.492556 6.085637 2.958892 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803209 7 N 5.961695 4.630775 6.401658 2.828029 1.353237 8 N 7.154728 4.691896 5.976007 4.775379 2.188461 9 N 9.349833 12.805228 15.742136 9.479353 11.038956 10 C 3.851539 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661422 2.935489 6.370879 2.406269 1.449137 13 C 5.012199 2.370434 4.133248 2.419189 2.855185 14 C 3.922258 4.134038 6.402152 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016235 4.308509 16 C 5.231403 1.353050 3.587831 3.733784 3.362909 17 C 6.247535 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243944 9.959479 4.363639 5.646577 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394976 4.108410 2.353587 4.132988 4.593527 21 C 5.937439 3.555694 5.814140 4.190673 1.341071 22 C 1.716224 6.002641 10.141789 5.113013 5.860058 23 C 7.493172 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617104 11.111810 5.146908 6.593815 25 C 7.096636 5.170891 6.301273 4.036127 2.088695 26 C 4.708263 8.719839 12.419108 6.528646 7.775148 27 C 4.968184 8.013076 11.033577 4.830045 6.594007 28 C 6.082094 9.986496 13.516879 7.442371 8.778448 29 C 6.286814 9.373208 12.249911 6.000468 7.747552 30 C 6.761082 10.280958 13.441308 7.216829 8.767201 31 C 8.192487 11.673282 14.701656 8.444495 10.004300 32 H 2.777003 2.372487 6.073992 3.303615 4.076894 33 H 3.338452 3.901870 7.420362 2.565136 2.075202 34 H 3.336928 2.312706 6.391721 3.351554 2.059515 35 H 4.386446 4.980968 6.952670 2.527033 5.198399 36 H 4.789850 3.949300 5.472961 3.107543 5.152071 37 H 3.830211 4.650610 7.094707 3.845660 5.928533 38 H 5.213131 4.582600 6.355712 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858576 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402235 42 H 5.814326 3.127753 5.824832 4.845488 2.128442 43 H 2.453392 6.810716 11.099975 6.152582 6.675051 44 H 8.044187 6.173552 6.755974 4.637672 3.129481 45 H 4.442693 8.712086 12.664283 7.040841 8.069427 46 H 4.894767 7.377750 10.103996 3.874566 5.876823 47 H 6.784173 10.854064 14.514231 8.489839 9.715273 48 H 7.107572 9.835906 12.359836 6.139582 8.008424 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973427 2.255306 0.000000 9 N 7.611104 10.680472 12.748204 0.000000 10 C 3.200163 2.981598 4.423331 10.324797 0.000000 11 C 2.490239 4.472452 5.863311 10.042294 1.558599 12 C 3.541223 2.429310 3.603095 10.334439 1.548933 13 C 4.650005 3.362067 4.201284 11.772536 1.536012 14 C 3.032883 5.406397 6.925541 10.122343 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507928 4.198661 4.377099 12.877828 2.574837 17 C 5.473217 3.653243 4.519142 12.161088 2.547703 18 C 1.378992 6.022137 7.793600 6.865182 4.407848 19 C 6.840789 5.094334 4.849019 14.176871 3.864533 20 C 6.812754 4.642366 4.977048 13.517864 3.841982 21 C 6.040673 2.199887 1.322737 12.280476 3.533175 22 C 2.313651 6.499048 7.976486 7.768108 4.789623 23 C 7.379222 5.254940 5.111226 14.443808 4.328870 24 C 2.457147 6.729907 8.657631 5.389704 5.510395 25 C 6.436809 1.322013 1.355127 11.784928 4.084808 26 C 3.735491 7.964064 9.807265 4.831774 6.813823 27 C 2.838213 6.450283 8.552884 4.833434 5.537751 28 C 4.872699 8.807780 10.731151 3.509084 7.905299 29 C 4.220968 7.461116 9.593781 3.510732 6.830955 30 C 5.068041 8.584730 10.634940 2.595290 7.914007 31 C 6.469445 9.714106 11.780033 1.159790 9.235002 32 H 3.327488 4.962621 5.977131 10.938247 2.141368 33 H 2.951487 2.718516 4.199877 9.345406 2.163476 34 H 3.976312 3.304518 3.917401 10.975192 2.197464 35 H 2.803768 5.331231 7.108108 9.337687 2.827459 36 H 4.066476 5.510927 6.830772 11.083760 2.770464 37 H 3.275012 6.411617 7.883262 10.192348 3.500292 38 H 3.764304 1.996870 4.087490 9.635959 1.934687 39 H 5.242354 3.554710 4.842244 11.456430 2.710671 40 H 7.576866 5.913975 5.370751 15.019885 4.726423 41 H 7.552463 5.229938 5.584483 13.925202 4.710794 42 H 6.364393 3.227649 2.151829 12.875879 3.923152 43 H 3.355993 7.346581 8.722844 7.733454 5.805889 44 H 7.160227 2.101066 2.149709 11.985124 4.924148 45 H 4.091064 8.422502 10.118433 5.633873 7.122910 46 H 2.466971 5.636404 7.805989 5.652138 4.732987 47 H 5.836148 9.788840 11.652430 3.490275 8.894212 48 H 4.853317 7.544915 9.732635 3.492902 7.142993 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400821 5.887068 4.292276 2.217467 19 C 4.449645 4.387738 2.448794 4.871443 5.830566 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454657 6.032435 5.409216 22 C 3.915571 4.543230 6.178599 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197874 6.527208 24 C 4.939033 5.509480 7.016589 5.349865 3.585024 25 C 5.612301 3.474089 4.081519 6.530612 6.170596 26 C 6.159482 6.689247 8.322416 6.587511 4.722762 27 C 5.220293 5.693070 7.001638 5.434517 4.122910 28 C 7.352159 7.800737 9.418725 7.671500 5.972013 29 C 6.581480 6.962015 8.269264 6.702063 5.507723 30 C 7.534777 7.920641 9.396824 7.722614 6.301284 31 C 8.915412 9.243589 10.698144 9.036405 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744585 1.089074 2.865165 4.224255 3.062784 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776154 3.753192 39 H 3.745537 3.883469 2.129417 3.619037 4.932959 40 H 5.164522 5.067023 3.424223 5.655722 6.474240 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984794 2.864844 3.749560 6.270968 5.561881 43 H 4.950746 5.414068 7.177973 5.814500 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021538 45 H 6.339676 6.909294 8.604573 6.862905 4.847298 46 H 4.573974 5.045152 6.138846 4.715829 3.720028 47 H 8.288870 8.727468 10.410883 8.628952 6.866785 48 H 7.047606 7.361107 8.504307 7.054831 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154206 6.828277 4.223152 4.787211 22 C 6.651570 7.277223 1.367455 8.006412 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674014 4.182138 7.305868 5.286760 4.844216 26 C 9.119993 9.130664 2.510379 10.485502 10.497983 27 C 8.066270 7.523133 2.483067 9.373290 8.901621 28 C 10.307850 10.118173 3.780685 11.666206 11.498527 29 C 9.384172 8.687929 3.762728 10.673073 10.054907 30 C 10.427966 9.922271 4.269927 11.753238 11.299918 31 C 11.775234 11.141324 5.705403 13.085545 12.508584 32 H 2.753705 3.842848 4.310542 3.980995 4.812565 33 H 4.137417 4.473399 3.607821 5.461304 5.725705 34 H 2.924685 4.164681 4.682044 4.205564 5.163173 35 H 4.574987 3.832641 4.105479 5.597493 4.991550 36 H 3.392022 2.997361 5.355276 4.177800 3.849481 37 H 4.569211 4.624478 4.322829 5.536293 5.579584 38 H 3.998265 2.880396 4.907306 5.047643 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638282 7.077415 4.050055 5.152035 43 H 7.568296 8.314303 2.211831 8.912770 9.570700 44 H 5.558713 4.721632 8.034108 6.054354 5.274928 45 H 9.259392 9.532733 2.740655 10.625309 10.872732 46 H 7.287507 6.551003 2.670796 8.552470 7.921234 47 H 11.248263 11.153820 4.655688 12.614229 12.531879 48 H 9.708711 8.758027 4.630040 10.943841 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829249 2.538728 9.780059 0.000000 25 C 2.089990 7.711103 5.337759 8.006596 0.000000 26 C 8.953581 3.033744 11.087589 1.400236 9.207910 27 C 7.896470 3.763314 9.716027 1.400044 7.711852 28 C 9.981727 4.413861 12.185013 2.421472 10.024059 29 C 9.042047 4.946630 10.945726 2.421408 8.664178 30 C 10.022815 5.209764 12.122483 2.794416 9.778666 31 C 11.253596 6.621349 13.393870 4.229915 10.857521 32 H 4.831873 4.222487 4.841598 5.693525 5.970051 33 H 3.241121 3.836214 6.112127 4.600672 3.883502 34 H 2.645705 4.504002 5.151886 5.938398 4.135604 35 H 6.340305 4.877271 5.743003 4.911798 6.511196 36 H 6.021308 5.792500 4.343435 6.409701 6.494503 37 H 6.910460 4.659524 5.958469 5.393191 7.551615 38 H 3.708021 5.652610 5.092816 5.579102 3.189904 39 H 4.607738 7.257094 3.370056 7.384760 4.200480 40 H 4.708906 8.511653 2.161045 9.969463 6.012571 41 H 5.595791 9.416791 2.143682 9.809145 5.324046 42 H 1.080353 6.922720 4.875024 8.198038 3.149385 43 H 7.616030 1.079835 9.810052 2.943346 8.514838 44 H 3.134033 8.550246 5.900666 8.599071 1.080329 45 H 9.170603 2.746971 11.342240 2.161771 9.649710 46 H 7.207729 4.023317 8.800274 2.145806 6.904782 47 H 10.881962 5.078146 13.181353 3.404476 10.986257 48 H 9.309482 5.884897 11.086381 3.404585 8.693337 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523544 8.389466 33 H 5.741849 4.807011 6.813698 6.044023 6.944253 34 H 7.004607 6.341886 8.210340 7.650889 8.496040 35 H 6.206980 4.750946 7.156701 5.931180 7.039598 36 H 7.668288 6.413807 8.735319 7.651675 8.729704 37 H 6.494815 5.649385 7.607934 6.895996 7.784593 38 H 6.938045 5.164330 7.776957 6.238480 7.474512 39 H 8.777686 6.964125 9.657513 8.036333 9.329510 40 H 11.147363 10.200551 12.376780 11.527547 12.552397 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254220 8.431656 10.364956 9.635234 10.539018 43 H 2.931806 4.299624 4.260702 5.300773 5.285365 44 H 9.803786 8.154037 10.512492 8.986980 10.140295 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257876 3.317151 0.000000 34 H 9.859930 2.596394 1.778836 0.000000 35 H 8.288826 3.058563 4.272300 4.725597 0.000000 36 H 10.016845 2.494692 4.740901 4.534352 1.776170 37 H 9.103445 2.476313 4.895684 4.856779 1.774556 38 H 8.640449 4.034845 2.565180 3.477634 3.474082 39 H 10.479690 4.295669 4.508391 4.620574 3.509665 40 H 13.911369 4.513896 6.141293 4.680249 6.475779 41 H 12.960237 5.787042 6.573648 6.163896 5.544897 42 H 11.818286 4.753978 3.635545 2.542193 6.738444 43 H 6.625757 5.158462 4.667463 5.278383 5.935429 44 H 11.123690 6.907357 4.773285 5.187207 7.119064 45 H 4.584178 6.831613 6.000121 7.059247 6.641264 46 H 4.599205 5.581957 4.260999 5.806751 3.945556 47 H 2.674588 8.949793 7.729738 9.069291 8.158024 48 H 2.675619 8.054467 6.494003 8.154216 6.175043 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811594 0.000000 39 H 3.131721 4.675444 2.403592 0.000000 40 H 4.990404 6.194780 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247715 7.042046 4.524316 5.262447 4.303728 43 H 6.831703 5.626769 6.640871 8.315178 9.350491 44 H 7.181756 8.308142 3.714359 4.576926 6.810726 45 H 7.950970 6.659794 7.492091 9.290216 11.199500 46 H 5.617940 5.090150 4.205251 5.936276 9.431947 47 H 9.705028 8.495805 8.823678 10.718792 13.287659 48 H 7.919650 7.341680 6.292758 8.001155 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459961 7.592927 0.000000 44 H 5.556153 4.165025 9.356907 0.000000 45 H 11.634944 9.349105 2.297767 10.327159 0.000000 46 H 8.420655 7.811914 4.764485 7.317411 4.293870 47 H 13.172280 11.218714 4.718800 11.484646 2.456188 48 H 10.454773 9.996470 6.316750 8.892886 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7625911616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204471022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2232 2076. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000361 -0.000002641 -0.000001750 2 9 0.000000261 -0.000001828 -0.000000363 3 9 -0.000000173 0.000001453 0.000000098 4 8 -0.000000203 0.000001267 0.000000465 5 7 -0.000000146 -0.000000732 0.000002638 6 7 -0.000000183 -0.000000425 -0.000001244 7 7 0.000000186 0.000000447 0.000003016 8 7 0.000000135 -0.000000847 0.000004432 9 7 -0.000000310 0.000001580 -0.000000033 10 6 -0.000000017 0.000000146 0.000000105 11 6 0.000000018 -0.000000334 -0.000001400 12 6 0.000000209 -0.000001132 0.000001110 13 6 -0.000000020 0.000000482 0.000000061 14 6 -0.000000142 0.000000922 -0.000002425 15 6 0.000000280 -0.000000889 -0.000001494 16 6 0.000000037 -0.000000483 -0.000000290 17 6 -0.000000209 0.000001808 0.000000356 18 6 0.000000029 -0.000001110 -0.000001381 19 6 0.000000037 -0.000000219 -0.000000151 20 6 -0.000000279 0.000002163 0.000000311 21 6 0.000000170 -0.000001220 0.000003096 22 6 0.000000290 -0.000002523 -0.000001356 23 6 -0.000000208 0.000001116 0.000000121 24 6 0.000000237 -0.000000549 -0.000000975 25 6 -0.000000107 0.000000490 0.000004170 26 6 0.000000229 -0.000001298 -0.000001291 27 6 -0.000000116 0.000000779 -0.000000597 28 6 0.000000043 -0.000000716 -0.000001056 29 6 -0.000000120 0.000001282 -0.000000276 30 6 -0.000000199 0.000000551 -0.000000553 31 6 0.000000021 0.000001218 -0.000000359 32 1 0.000000155 -0.000001096 -0.000001745 33 1 0.000000145 -0.000001129 0.000001237 34 1 0.000000288 -0.000001958 0.000000725 35 1 -0.000000266 0.000001664 -0.000002086 36 1 -0.000000188 0.000001337 -0.000002427 37 1 -0.000000102 0.000000543 -0.000003454 38 1 -0.000000181 0.000001391 0.000001417 39 1 -0.000000345 0.000002609 0.000000494 40 1 0.000000139 -0.000001007 -0.000000364 41 1 -0.000000440 0.000003206 0.000000501 42 1 0.000000376 -0.000002235 0.000002646 43 1 0.000000473 -0.000003330 -0.000001669 44 1 -0.000000116 0.000001236 0.000004952 45 1 0.000000279 -0.000002253 -0.000001815 46 1 -0.000000207 0.000001261 -0.000000261 47 1 0.000000184 -0.000001263 -0.000001331 48 1 -0.000000309 0.000002267 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004952 RMS 0.000001365 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 0.000000083 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 65 95 101 102 120 160 DE= 5.09D-11 DEPred=-6.67D-12 R=-7.63D+00 Trust test=-7.63D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00234 0.00273 0.00456 0.00466 Eigenvalues --- 0.00602 0.00973 0.01144 0.01509 0.01691 Eigenvalues --- 0.01731 0.01860 0.01929 0.02039 0.02072 Eigenvalues --- 0.02105 0.02153 0.02168 0.02187 0.02200 Eigenvalues --- 0.02209 0.02217 0.02235 0.02254 0.02264 Eigenvalues --- 0.02278 0.02283 0.02328 0.02360 0.02467 Eigenvalues --- 0.02533 0.02772 0.02851 0.03921 0.04232 Eigenvalues --- 0.04998 0.05210 0.05566 0.05587 0.05673 Eigenvalues --- 0.05688 0.05950 0.06489 0.06807 0.07113 Eigenvalues --- 0.08006 0.08265 0.08537 0.09287 0.12282 Eigenvalues --- 0.13225 0.14154 0.15086 0.15415 0.15643 Eigenvalues --- 0.15931 0.15978 0.15989 0.16003 0.16008 Eigenvalues --- 0.16025 0.16051 0.16127 0.16385 0.16466 Eigenvalues --- 0.17487 0.19248 0.20491 0.21302 0.21826 Eigenvalues --- 0.21959 0.22593 0.22775 0.23122 0.23758 Eigenvalues --- 0.24200 0.24371 0.24417 0.24858 0.24972 Eigenvalues --- 0.25168 0.25517 0.25812 0.26688 0.27417 Eigenvalues --- 0.27955 0.29563 0.29824 0.31514 0.32390 Eigenvalues --- 0.32568 0.33286 0.33910 0.34374 0.34511 Eigenvalues --- 0.34647 0.34657 0.34769 0.34983 0.35273 Eigenvalues --- 0.35392 0.35503 0.35538 0.35593 0.35671 Eigenvalues --- 0.35710 0.35798 0.36012 0.36079 0.36272 Eigenvalues --- 0.37286 0.39619 0.42036 0.42245 0.42632 Eigenvalues --- 0.42921 0.43607 0.44441 0.45801 0.46243 Eigenvalues --- 0.46503 0.46665 0.47338 0.47630 0.47858 Eigenvalues --- 0.48091 0.49097 0.49487 0.50809 0.51519 Eigenvalues --- 0.52621 0.53668 0.54960 0.55731 0.61291 Eigenvalues --- 0.63561 0.66878 1.28327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.82734250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19395 0.80605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 0.00000 -0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 -0.00000 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-0.75214 D7 1.36228 -0.00000 -0.00000 -0.00000 -0.00000 1.36228 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 0.00000 -0.00000 -0.00000 -0.00000 1.05495 D12 3.11938 -0.00000 -0.00000 -0.00000 -0.00000 3.11938 D13 1.96927 -0.00000 0.00000 0.00000 0.00000 1.96927 D14 -2.22895 0.00000 0.00000 0.00000 0.00000 -2.22895 D15 -0.16452 -0.00000 0.00000 0.00000 0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 -0.00000 -0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 -0.00000 -0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 -0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 -0.00000 0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 -0.00000 -0.00000 -0.91328 D31 1.25625 0.00000 -0.00000 -0.00000 -0.00000 1.25625 D32 -2.98096 -0.00000 -0.00000 -0.00000 -0.00000 -2.98096 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 -0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 -0.00000 -0.00000 -0.00000 1.23167 D36 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18259 D37 -2.93106 0.00000 -0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 -0.00000 -0.00000 -0.00000 -0.88509 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 0.00000 0.00000 0.00000 0.00000 -2.96962 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D49 0.07177 -0.00000 -0.00000 0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 -0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 -0.00000 -0.00000 -0.00000 1.11830 D55 -0.98360 -0.00000 -0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 -0.00000 -0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07047 0.00000 0.00000 -0.00000 0.00000 -1.07046 D58 3.11083 0.00000 0.00000 -0.00000 0.00000 3.11083 D59 1.02212 0.00000 0.00000 -0.00000 0.00000 1.02212 D60 -3.12345 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 -0.00000 0.00396 D89 -2.92868 -0.00000 -0.00002 0.00000 -0.00002 -2.92870 D90 0.21462 -0.00000 -0.00002 0.00000 -0.00002 0.21460 D91 0.22801 -0.00000 -0.00002 0.00000 -0.00002 0.22798 D92 -2.91187 -0.00000 -0.00002 0.00000 -0.00002 -2.91190 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.257337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710328 2.595253 2 9 0 -3.549839 -0.978264 1.772318 3 9 0 -6.993178 -0.952008 -1.392055 4 8 0 -0.814880 0.230117 -1.271335 5 7 0 -2.110114 2.017347 0.699254 6 7 0 1.553252 -1.056710 0.251090 7 7 0 -1.842826 2.724447 -0.423162 8 7 0 -3.649940 3.570790 0.627766 9 7 0 8.624548 1.003991 -1.667033 10 6 0 -1.512284 -0.225093 -0.138759 11 6 0 -0.879972 -1.585514 0.283928 12 6 0 -1.358437 0.815104 0.998570 13 6 0 -2.998291 -0.432517 -0.467528 14 6 0 -0.816996 -2.562782 -0.894348 15 6 0 0.486862 -1.414895 0.895936 16 6 0 -3.943200 -0.794328 0.490843 17 6 0 -3.470591 -0.256766 -1.768120 18 6 0 2.655286 -0.987987 1.077174 19 6 0 -5.286949 -0.974763 0.214091 20 6 0 -4.810328 -0.427849 -2.099018 21 6 0 -3.193796 2.528148 1.301904 22 6 0 2.412471 -1.306134 2.384751 23 6 0 -5.696812 -0.783864 -1.096157 24 6 0 3.949635 -0.574728 0.501319 25 6 0 -2.793060 3.643556 -0.419530 26 6 0 5.148114 -0.723114 1.210042 27 6 0 3.983989 -0.018777 -0.783150 28 6 0 6.352229 -0.316808 0.657991 29 6 0 5.183027 0.388997 -1.346164 30 6 0 6.372924 0.242756 -0.624802 31 6 0 7.618201 0.663583 -1.201734 32 1 0 -1.533998 -2.002958 1.054632 33 1 0 -0.303032 1.077068 1.095226 34 1 0 -1.721745 0.427229 1.949171 35 1 0 -0.154814 -2.176423 -1.669808 36 1 0 -1.811692 -2.712801 -1.320762 37 1 0 -0.436243 -3.529553 -0.556755 38 1 0 -1.005260 1.178579 -1.369875 39 1 0 -2.756045 0.015006 -2.535246 40 1 0 -5.984593 -1.252109 0.993830 41 1 0 -5.164889 -0.289025 -3.112977 42 1 0 -3.601870 2.117693 2.214135 43 1 0 3.096825 -1.312780 3.220011 44 1 0 -2.862577 4.390573 -1.196861 45 1 0 5.149723 -1.170899 2.197675 46 1 0 3.056703 0.090686 -1.332905 47 1 0 7.276205 -0.436318 1.212118 48 1 0 5.201996 0.821243 -2.340169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603188 4.266616 6.291531 0.000000 5 N 5.071060 3.492558 6.085635 2.958892 0.000000 6 N 2.560267 5.325582 8.703582 3.095440 4.803221 7 N 5.961680 4.630777 6.401656 2.828030 1.353237 8 N 7.154713 4.691899 5.976004 4.775380 2.188460 9 N 9.349834 12.805239 15.742137 9.479359 11.038984 10 C 3.851532 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661409 2.935490 6.370877 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922265 4.134033 6.402150 2.818228 5.018895 15 C 1.745966 4.153751 7.835825 3.016233 4.308510 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247533 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243949 9.959480 4.363636 5.646583 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937425 3.555697 5.814138 4.190674 1.341071 22 C 1.716224 6.002643 10.141790 5.113006 5.860052 23 C 7.493172 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617111 11.111811 5.146909 6.593830 25 C 7.096620 5.170893 6.301270 4.036128 2.088695 26 C 4.708263 8.719842 12.419109 6.528643 7.775147 27 C 4.968186 8.013089 11.033580 4.830054 6.594045 28 C 6.082093 9.986501 13.516880 7.442370 8.778454 29 C 6.286815 9.373222 12.249913 6.000478 7.747592 30 C 6.761083 10.280968 13.441310 7.216834 8.767225 31 C 8.192488 11.673293 14.701658 8.444501 10.004327 32 H 2.777004 2.372485 6.073995 3.303616 4.076893 33 H 3.338435 3.901871 7.420361 2.565136 2.075202 34 H 3.336916 2.312708 6.391720 3.351554 2.059514 35 H 4.386452 4.980964 6.952666 2.527034 5.198400 36 H 4.789856 3.949293 5.472958 3.107546 5.152070 37 H 3.830223 4.650606 7.094706 3.845661 5.928533 38 H 5.213119 4.582601 6.355711 0.972386 2.491090 39 H 6.453397 4.491303 4.493917 2.326342 3.858574 40 H 6.945156 2.570809 2.607633 5.835572 5.078160 41 H 8.347631 5.191295 2.596876 4.752234 5.402231 42 H 5.814313 3.127756 5.824829 4.845488 2.128442 43 H 2.453391 6.810717 11.099976 6.152573 6.675042 44 H 8.044171 6.173554 6.755971 4.637672 3.129481 45 H 4.442692 8.712084 12.664284 7.040835 8.069412 46 H 4.894769 7.377768 10.104000 3.874582 5.876878 47 H 6.784172 10.854066 14.514232 8.489836 9.715271 48 H 7.107573 9.835924 12.359839 6.139596 8.008478 6 7 8 9 10 6 N 0.000000 7 N 5.126901 0.000000 8 N 6.973439 2.255307 0.000000 9 N 7.611104 10.680501 12.748239 0.000000 10 C 3.200168 2.981598 4.423332 10.324805 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541234 2.429310 3.603095 10.334461 1.548933 13 C 4.650008 3.362067 4.201284 11.772542 1.536012 14 C 3.032879 5.406398 6.925540 10.122335 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507931 4.198661 4.377100 12.877836 2.574836 17 C 5.473218 3.653240 4.519140 12.161090 2.547703 18 C 1.378992 6.022141 7.793606 6.865182 4.407850 19 C 6.840792 5.094333 4.849018 14.176877 3.864532 20 C 6.812755 4.642363 4.977044 13.517865 3.841982 21 C 6.040685 2.199887 1.322737 12.280508 3.533175 22 C 2.313651 6.499040 7.976479 7.768109 4.789620 23 C 7.379223 5.254938 5.111224 14.443810 4.328870 24 C 2.457148 6.729920 8.657647 5.389704 5.510399 25 C 6.436820 1.322013 1.355127 11.784961 4.084808 26 C 3.735494 7.964062 9.807264 4.831774 6.813823 27 C 2.838211 6.450322 8.552927 4.833434 5.537763 28 C 4.872700 8.807784 10.731157 3.509084 7.905301 29 C 4.220967 7.461158 9.593827 3.510731 6.830968 30 C 5.068041 8.584754 10.634968 2.595290 7.914014 31 C 6.469445 9.714133 11.780065 1.159790 9.235010 32 H 3.327487 4.962621 5.977131 10.938247 2.141369 33 H 2.951502 2.718516 4.199877 9.345432 2.163476 34 H 3.976324 3.304518 3.917401 10.975215 2.197464 35 H 2.803764 5.331232 7.108109 9.337678 2.827459 36 H 4.066473 5.510928 6.830771 11.083751 2.770464 37 H 3.275004 6.411618 7.883262 10.192333 3.500292 38 H 3.764309 1.996870 4.087491 9.635973 1.934687 39 H 5.242355 3.554707 4.842241 11.456430 2.710672 40 H 7.576869 5.913975 5.370751 15.019893 4.726423 41 H 7.552463 5.229934 5.584479 13.925200 4.710794 42 H 6.364405 3.227649 2.151829 12.875910 3.923152 43 H 3.355993 7.346569 8.722834 7.733456 5.805884 44 H 7.160237 2.101066 2.149709 11.985158 4.924149 45 H 4.091068 8.422485 10.118414 5.633872 7.122907 46 H 2.466966 5.636463 7.806050 5.652138 4.733005 47 H 5.836151 9.788836 11.652426 3.490276 8.894212 48 H 4.853315 7.544974 9.732699 3.492902 7.143009 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849589 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739865 4.801619 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543225 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509493 7.016592 5.349861 3.585025 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159484 6.689248 8.322416 6.587517 4.722764 27 C 5.220291 5.693101 7.001646 5.434500 4.122909 28 C 7.352161 7.800743 9.418727 7.671502 5.972014 29 C 6.581478 6.962047 8.269272 6.702046 5.507723 30 C 7.534777 7.920660 9.396830 7.722607 6.301284 31 C 8.915412 9.243609 10.698149 9.036397 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619040 4.932958 40 H 5.164521 5.067023 3.424223 5.655718 6.474242 41 H 5.619641 5.710779 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749559 6.270967 5.561884 43 H 4.950746 5.414060 7.177970 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339680 6.909283 8.604571 6.862920 4.847301 46 H 4.573970 5.045197 6.138858 4.715800 3.720026 47 H 8.288872 8.727467 10.410883 8.628960 6.866787 48 H 7.047602 7.361147 8.504317 7.054806 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154204 6.828284 4.223152 4.787209 22 C 6.651571 7.277220 1.367456 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766029 1.475713 9.249703 9.138943 25 C 4.674015 4.182135 7.305873 5.286760 4.844212 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066280 7.523136 2.483068 9.373297 8.901622 28 C 10.307853 10.118173 3.780685 11.666209 11.498527 29 C 9.384182 8.687932 3.762728 10.673081 10.054909 30 C 10.427973 9.922272 4.269927 11.753244 11.299919 31 C 11.775241 11.141326 5.705403 13.085551 12.508585 32 H 2.753706 3.842852 4.310542 3.980997 4.812569 33 H 4.137417 4.473398 3.607828 5.461303 5.725704 34 H 2.924685 4.164681 4.682052 4.205564 5.163172 35 H 4.574983 3.832639 4.105478 5.597488 4.991548 36 H 3.392016 2.997363 5.355275 4.177794 3.849482 37 H 4.569208 4.624479 4.322827 5.536290 5.579585 38 H 3.998265 2.880395 4.907306 5.047643 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638280 7.077424 4.050055 5.152033 43 H 7.568296 8.314300 2.211832 8.912771 9.570698 44 H 5.558713 4.721629 8.034112 6.054354 5.274924 45 H 9.259391 9.532732 2.740655 10.625309 10.872732 46 H 7.287520 6.551008 2.670796 8.552480 7.921237 47 H 11.248264 11.153819 4.655689 12.614231 12.531878 48 H 9.708724 8.758032 4.630040 10.943850 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794289 8.840247 0.000000 24 C 7.829264 2.538728 9.780061 0.000000 25 C 2.089990 7.711094 5.337757 8.006610 0.000000 26 C 8.953581 3.033742 11.087590 1.400236 9.207907 27 C 7.896511 3.763317 9.716030 1.400044 7.711893 28 C 9.981733 4.413860 12.185014 2.421472 10.024063 29 C 9.042091 4.946633 10.945730 2.421408 8.664223 30 C 10.022841 5.209765 12.122485 2.794416 9.778693 31 C 11.253625 6.621350 13.393872 4.229915 10.857552 32 H 4.831872 4.222487 4.841601 5.693524 5.970051 33 H 3.241121 3.836207 6.112126 4.600688 3.883501 34 H 2.645704 4.504000 5.151885 5.938412 4.135604 35 H 6.340305 4.877274 5.742999 4.911794 6.511197 36 H 6.021306 5.792503 4.343432 6.409698 6.494503 37 H 6.910460 4.659530 5.958469 5.393184 7.551616 38 H 3.708022 5.652601 5.092815 5.579107 3.189905 39 H 4.607736 7.257090 3.370056 7.384759 4.200476 40 H 4.708907 8.511655 2.161045 9.969468 6.012571 41 H 5.595788 9.416789 2.143682 9.809144 5.324042 42 H 1.080353 6.922716 4.875022 8.198054 3.149385 43 H 7.616021 1.079835 9.810052 2.943347 8.514827 44 H 3.134032 8.550237 5.900664 8.599084 1.080329 45 H 9.170587 2.746967 11.342241 2.161771 9.649691 46 H 7.207786 4.023320 8.800279 2.145806 6.904843 47 H 10.881959 5.078144 13.181353 3.404476 10.986252 48 H 9.309541 5.884900 11.086386 3.404585 8.693401 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523543 8.389466 33 H 5.741849 4.807050 6.813705 6.044061 6.944276 34 H 7.004610 6.341916 8.210347 7.650919 8.496060 35 H 6.206987 4.750925 7.156705 5.931161 7.039590 36 H 7.668293 6.413791 8.735322 7.651660 8.729698 37 H 6.494822 5.649359 7.607936 6.895970 7.784581 38 H 6.938041 5.164350 7.776957 6.238501 7.474523 39 H 8.777685 6.964126 9.657512 8.036334 9.329510 40 H 11.147365 10.200559 12.376783 11.527556 12.552403 41 H 11.190842 9.444739 12.118786 10.519539 11.815030 42 H 9.254221 8.431695 10.364964 9.635275 10.539045 43 H 2.931803 4.299628 4.260700 5.300777 5.285367 44 H 9.803782 8.154078 10.512496 8.987027 10.140321 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257901 3.317149 0.000000 34 H 9.859952 2.596393 1.778836 0.000000 35 H 8.288817 3.058564 4.272304 4.725598 0.000000 36 H 10.016837 2.494692 4.740902 4.534351 1.776170 37 H 9.103431 2.476313 4.895686 4.856779 1.774556 38 H 8.640461 4.034845 2.565180 3.477635 3.474083 39 H 10.479690 4.295673 4.508390 4.620574 3.509665 40 H 13.911376 4.513898 6.141293 4.680249 6.475774 41 H 12.960235 5.787046 6.573646 6.163895 5.544895 42 H 11.818315 4.753977 3.635545 2.542193 6.738444 43 H 6.625759 5.158462 4.667453 5.278379 5.935433 44 H 11.123722 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000107 7.059237 6.641280 46 H 4.599205 5.581954 4.261055 5.806793 3.945520 47 H 2.674588 8.949795 7.729737 9.069292 8.158033 48 H 2.675619 8.054465 6.494053 8.154255 6.175014 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131726 4.675447 2.403590 0.000000 40 H 4.990397 6.194777 6.024044 4.948079 0.000000 41 H 4.508953 6.276574 4.742866 2.495743 4.297129 42 H 6.247712 7.042046 4.524317 5.262445 4.303729 43 H 6.831707 5.626777 6.640860 8.315173 9.350493 44 H 7.181757 8.308142 3.714360 4.576922 6.810726 45 H 7.950984 6.659815 7.492080 9.290214 11.199501 46 H 5.617914 5.090109 4.205284 5.936278 9.431958 47 H 9.705036 8.495814 8.823674 10.718791 13.287661 48 H 7.919627 7.341644 6.292788 8.001156 11.855553 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459959 7.592921 0.000000 44 H 5.556148 4.165025 9.356894 0.000000 45 H 11.634944 9.349090 2.297757 10.327138 0.000000 46 H 8.420653 7.811968 4.764491 7.317473 4.293871 47 H 13.172279 11.218713 4.718796 11.484639 2.456188 48 H 10.454771 9.996525 6.316756 8.892953 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622854387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201413835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000002734 -0.000001771 2 9 0.000000247 -0.000001787 -0.000000415 3 9 -0.000000188 0.000001454 0.000000104 4 8 -0.000000179 0.000001282 0.000000427 5 7 0.000000177 -0.000000676 0.000002349 6 7 0.000000123 -0.000000184 -0.000001220 7 7 -0.000000143 0.000000384 0.000003151 8 7 0.000000071 -0.000000558 0.000004259 9 7 -0.000000143 0.000001676 -0.000000106 10 6 0.000000005 0.000000148 0.000000083 11 6 0.000000024 -0.000000287 -0.000001431 12 6 0.000000126 -0.000001011 0.000001142 13 6 -0.000000037 0.000000476 0.000000048 14 6 -0.000000137 0.000000888 -0.000002419 15 6 0.000000029 -0.000000982 -0.000001349 16 6 0.000000054 -0.000000512 -0.000000099 17 6 -0.000000264 0.000001784 0.000000269 18 6 0.000000197 -0.000001150 -0.000001226 19 6 -0.000000010 -0.000000180 -0.000000185 20 6 -0.000000284 0.000002136 0.000000338 21 6 0.000000239 -0.000001371 0.000003175 22 6 0.000000334 -0.000002500 -0.000001648 23 6 -0.000000148 0.000001144 0.000000068 24 6 0.000000047 -0.000000583 -0.000001044 25 6 0.000000072 0.000000337 0.000004178 26 6 0.000000133 -0.000001383 -0.000001408 27 6 -0.000000100 0.000000804 -0.000000415 28 6 0.000000129 -0.000000773 -0.000001244 29 6 -0.000000104 0.000001413 -0.000000148 30 6 0.000000036 0.000000623 -0.000000585 31 6 -0.000000436 0.000001038 -0.000000161 32 1 0.000000126 -0.000001095 -0.000001726 33 1 0.000000161 -0.000001153 0.000001234 34 1 0.000000279 -0.000002009 0.000000773 35 1 -0.000000241 0.000001685 -0.000002108 36 1 -0.000000202 0.000001340 -0.000002425 37 1 -0.000000096 0.000000542 -0.000003445 38 1 -0.000000179 0.000001378 0.000001443 39 1 -0.000000344 0.000002560 0.000000493 40 1 0.000000132 -0.000000979 -0.000000348 41 1 -0.000000423 0.000003177 0.000000520 42 1 0.000000317 -0.000002261 0.000002798 43 1 0.000000428 -0.000003351 -0.000001696 44 1 -0.000000149 0.000001226 0.000004969 45 1 0.000000314 -0.000002387 -0.000001856 46 1 -0.000000193 0.000001389 -0.000000213 47 1 0.000000162 -0.000001389 -0.000001392 48 1 -0.000000337 0.000002413 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001373 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 0.000000134 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 65 95 101 102 120 144 161 DE= 2.55D-11 DEPred=-4.26D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00022 0.00212 0.00300 0.00433 0.00562 Eigenvalues --- 0.00593 0.00800 0.01076 0.01212 0.01539 Eigenvalues --- 0.01712 0.01850 0.01922 0.02031 0.02071 Eigenvalues --- 0.02100 0.02151 0.02166 0.02186 0.02188 Eigenvalues --- 0.02203 0.02218 0.02231 0.02238 0.02264 Eigenvalues --- 0.02278 0.02283 0.02337 0.02344 0.02446 Eigenvalues --- 0.02541 0.02741 0.02855 0.03674 0.04067 Eigenvalues --- 0.04809 0.05129 0.05490 0.05600 0.05690 Eigenvalues --- 0.05785 0.05793 0.06214 0.06577 0.07084 Eigenvalues --- 0.07826 0.08236 0.08751 0.09300 0.12029 Eigenvalues --- 0.12807 0.13911 0.14997 0.15118 0.15553 Eigenvalues --- 0.15857 0.15941 0.15989 0.16002 0.16006 Eigenvalues --- 0.16029 0.16057 0.16098 0.16198 0.16379 Eigenvalues --- 0.17268 0.18920 0.20960 0.21699 0.21831 Eigenvalues --- 0.22190 0.22579 0.22863 0.23182 0.23771 Eigenvalues --- 0.24080 0.24352 0.24698 0.24840 0.24990 Eigenvalues --- 0.25095 0.25502 0.25739 0.26422 0.27266 Eigenvalues --- 0.27923 0.29069 0.30221 0.31377 0.32233 Eigenvalues --- 0.32585 0.33534 0.34177 0.34301 0.34535 Eigenvalues --- 0.34576 0.34701 0.34750 0.35144 0.35277 Eigenvalues --- 0.35448 0.35501 0.35518 0.35592 0.35673 Eigenvalues --- 0.35714 0.35940 0.36015 0.36062 0.36294 Eigenvalues --- 0.37957 0.39574 0.42086 0.42354 0.42765 Eigenvalues --- 0.42872 0.43627 0.44770 0.45769 0.46242 Eigenvalues --- 0.46618 0.46988 0.47564 0.47657 0.47880 Eigenvalues --- 0.48130 0.49287 0.50270 0.50692 0.52168 Eigenvalues --- 0.53176 0.53655 0.55065 0.55898 0.61692 Eigenvalues --- 0.64151 0.68211 1.28017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.23049655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20823 0.79177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00001 -0.00001 3.29939 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00001 0.00001 2.53280 R5 2.65660 0.00000 0.00000 0.00001 0.00001 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73848 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09712 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91062 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00001 -0.00001 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00001 -0.00001 1.90161 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00001 0.00001 1.90993 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00001 -0.00001 1.95972 A17 1.85634 0.00000 -0.00000 0.00001 0.00001 1.85634 A18 1.92537 -0.00000 -0.00000 0.00002 0.00002 1.92539 A19 1.89978 0.00000 -0.00000 -0.00001 -0.00001 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00001 -0.00001 1.87483 A21 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00001 -0.00001 1.87833 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00001 0.00001 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14576 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92396 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 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-0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00001 0.00001 2.14120 A56 2.21375 0.00000 -0.00000 -0.00001 -0.00001 2.21374 A57 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00001 0.00001 2.11144 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 -0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00347 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10684 A73 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.124266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757850 -1.710352 2.595230 2 9 0 -3.549818 -0.978233 1.772331 3 9 0 -6.993215 -0.951829 -1.391978 4 8 0 -0.814864 0.230047 -1.271367 5 7 0 -2.110058 2.017312 0.699229 6 7 0 1.553253 -1.056793 0.251057 7 7 0 -1.842798 2.724391 -0.423209 8 7 0 -3.649884 3.570749 0.627759 9 7 0 8.624517 1.004202 -1.666923 10 6 0 -1.512269 -0.225144 -0.138781 11 6 0 -0.879978 -1.585576 0.283906 12 6 0 -1.358383 0.815062 0.998535 13 6 0 -2.998285 -0.432529 -0.467531 14 6 0 -0.817042 -2.562852 -0.894365 15 6 0 0.486861 -1.414968 0.895908 16 6 0 -3.943192 -0.794291 0.490862 17 6 0 -3.470598 -0.256768 -1.768115 18 6 0 2.655280 -0.988034 1.077147 19 6 0 -5.286956 -0.974659 0.214136 20 6 0 -4.810351 -0.427793 -2.098989 21 6 0 -3.193726 2.528117 1.301899 22 6 0 2.412461 -1.306146 2.384732 23 6 0 -5.696831 -0.783752 -1.096107 24 6 0 3.949626 -0.574752 0.501304 25 6 0 -2.793040 3.643491 -0.419567 26 6 0 5.148096 -0.723097 1.210051 27 6 0 3.983987 -0.018806 -0.783167 28 6 0 6.352205 -0.316734 0.658030 29 6 0 5.183023 0.389012 -1.346155 30 6 0 6.372907 0.242831 -0.624761 31 6 0 7.618178 0.663726 -1.201659 32 1 0 -1.533999 -2.003007 1.054622 33 1 0 -0.302973 1.077015 1.095162 34 1 0 -1.721675 0.427206 1.949150 35 1 0 -0.154855 -2.176519 -1.669832 36 1 0 -1.811747 -2.712839 -1.320769 37 1 0 -0.436319 -3.529635 -0.556772 38 1 0 -1.005245 1.178509 -1.369920 39 1 0 -2.756053 0.014965 -2.535256 40 1 0 -5.984599 -1.251962 0.993892 41 1 0 -5.164922 -0.288961 -3.112943 42 1 0 -3.601774 2.117690 2.214154 43 1 0 3.096810 -1.312756 3.219996 44 1 0 -2.862581 4.390496 -1.196907 45 1 0 5.149698 -1.170885 2.197682 46 1 0 3.056710 0.090614 -1.332948 47 1 0 7.276172 -0.436199 1.212183 48 1 0 5.201997 0.821252 -2.340163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446252 0.000000 3 F 8.749411 4.676594 0.000000 4 O 4.603168 4.266616 6.291533 0.000000 5 N 5.071015 3.492527 6.085570 2.958900 0.000000 6 N 2.560264 5.325577 8.703602 3.095435 4.803210 7 N 5.961652 4.630739 6.401554 2.828033 1.353239 8 N 7.154655 4.691833 5.975861 4.775386 2.188456 9 N 9.349824 12.805191 15.742147 9.479330 11.038847 10 C 3.851506 2.893285 5.669157 1.405818 2.467431 11 C 2.835537 3.116459 6.370391 2.391569 3.829672 12 C 3.661365 2.935482 6.370854 2.406265 1.449139 13 C 5.012174 2.370435 4.133248 2.419191 2.855171 14 C 3.922284 4.134047 6.402197 2.818230 5.018897 15 C 1.745962 4.153749 7.835844 3.016231 4.308505 16 C 5.231380 1.353049 3.587832 3.733786 3.362872 17 C 6.247517 3.614076 3.610182 2.745300 3.620814 18 C 2.535066 6.243926 9.959485 4.363616 5.646536 19 C 6.538390 2.333589 2.343382 4.863913 4.390887 20 C 7.394965 4.108411 2.353587 4.132992 4.593489 21 C 5.937363 3.555643 5.814044 4.190681 1.341071 22 C 1.716225 6.002610 10.141785 5.112981 5.859988 23 C 7.493161 3.588234 1.340299 4.989199 4.892252 24 C 3.982656 7.617084 11.111816 5.146886 6.593765 25 C 7.096581 5.170828 6.301112 4.036129 2.088691 26 C 4.708254 8.719802 12.419110 6.528615 7.775060 27 C 4.968185 8.013069 11.033591 4.830035 6.593986 28 C 6.082082 9.986456 13.516882 7.442340 8.778346 29 C 6.286812 9.373196 12.249927 6.000459 7.747514 30 C 6.761075 10.280930 13.441319 7.216808 8.767122 31 C 8.192479 11.673250 14.701668 8.444474 10.004206 32 H 2.776993 2.372507 6.074032 3.303621 4.076899 33 H 3.338408 3.901871 7.420337 2.565121 2.075205 34 H 3.336858 2.312710 6.391713 3.351553 2.059509 35 H 4.386468 4.980979 6.952714 2.527043 5.198412 36 H 4.789871 3.949305 5.473009 3.107539 5.152058 37 H 3.830267 4.650618 7.094754 3.845667 5.928537 38 H 5.213102 4.582589 6.355675 0.972387 2.491100 39 H 6.453380 4.491303 4.493920 2.326346 3.858574 40 H 6.945143 2.570808 2.607635 5.835572 5.078095 41 H 8.347623 5.191296 2.596877 4.752238 5.402198 42 H 5.814245 3.127723 5.824775 4.845505 2.128449 43 H 2.453396 6.810676 11.099963 6.152543 6.674960 44 H 8.044139 6.173485 6.755784 4.637674 3.129477 45 H 4.442679 8.712038 12.664280 7.040804 8.069326 46 H 4.894775 7.377764 10.104017 3.874574 5.876852 47 H 6.784159 10.854014 14.514231 8.489804 9.715150 48 H 7.107572 9.835904 12.359857 6.139582 8.008409 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973427 2.255308 0.000000 9 N 7.611118 10.680381 12.748084 0.000000 10 C 3.200162 2.981594 4.423323 10.324772 0.000000 11 C 2.490242 4.472455 5.863301 10.042316 1.558599 12 C 3.541213 2.429311 3.603091 10.334347 1.548933 13 C 4.650008 3.362033 4.201248 11.772521 1.536011 14 C 3.032904 5.406394 6.925526 10.122438 2.553258 15 C 1.296655 4.929673 6.483976 8.868028 2.546131 16 C 5.507933 4.198608 4.377025 12.877807 2.574834 17 C 5.473224 3.653193 4.519098 12.161089 2.547702 18 C 1.378991 6.022116 7.793558 6.865181 4.407828 19 C 6.840802 5.094253 4.848900 14.176860 3.864530 20 C 6.812768 4.642292 4.976965 13.517875 3.841982 21 C 6.040667 2.199893 1.322735 12.280353 3.533171 22 C 2.313651 6.498999 7.976408 7.768092 4.789591 23 C 7.379236 5.254848 5.111104 14.443808 4.328866 24 C 2.457151 6.729877 8.657582 5.389704 5.510375 25 C 6.436821 1.322012 1.355126 11.784835 4.084795 26 C 3.735494 7.964001 9.807172 4.831774 6.813792 27 C 2.838222 6.450281 8.552871 4.833434 5.537746 28 C 4.872705 8.807701 10.731040 3.509086 7.905267 29 C 4.220979 7.461098 9.593749 3.510731 6.830949 30 C 5.068051 8.584671 10.634857 2.595291 7.913986 31 C 6.469458 9.714031 11.779931 1.159790 9.234980 32 H 3.327486 4.962624 5.977118 10.938261 2.141374 33 H 2.951478 2.718522 4.199880 9.345292 2.163475 34 H 3.976295 3.304515 3.917388 10.975090 2.197468 35 H 2.803789 5.331242 7.108111 9.337792 2.827465 36 H 4.066492 5.510903 6.830739 11.083854 2.770453 37 H 3.275046 6.411619 7.883246 10.192490 3.500292 38 H 3.764313 1.996875 4.087499 9.635917 1.934688 39 H 5.242359 3.554682 4.842230 11.456437 2.710672 40 H 7.576879 5.913888 5.370614 15.019869 4.726419 41 H 7.552479 5.229863 5.584402 13.925224 4.710795 42 H 6.364385 3.227657 2.151824 12.875745 3.923163 43 H 3.355992 7.346512 8.722741 7.733422 5.805850 44 H 7.160248 2.101064 2.149706 11.985045 4.924135 45 H 4.091061 8.422426 10.118320 5.633875 7.122871 46 H 2.466982 5.636452 7.806031 5.652137 4.733002 47 H 5.836154 9.788741 11.652290 3.490278 8.894174 48 H 4.853330 7.544918 9.732631 3.492901 7.142996 11 12 13 14 15 11 C 0.000000 12 C 2.550024 0.000000 13 C 2.526143 2.528856 0.000000 14 C 1.532107 3.909785 3.078682 0.000000 15 C 1.507283 2.896289 3.869160 2.494570 0.000000 16 C 3.170528 3.086906 1.393642 3.849607 4.491623 17 C 3.561999 3.642063 1.394808 3.622543 4.909168 18 C 3.672102 4.400776 5.887055 4.292311 2.217467 19 C 4.449668 4.387718 2.448794 4.871474 5.830579 20 C 4.739882 4.801606 2.438290 4.685734 6.164769 21 C 4.828271 2.528848 3.454635 6.032426 5.409202 22 C 3.915572 4.543163 6.178574 4.770899 2.436467 23 C 5.074389 5.076008 2.792958 5.197907 6.527220 24 C 4.939038 5.509427 7.016576 5.349912 3.585027 25 C 5.612292 3.474085 4.081466 6.530596 6.170594 26 C 6.159487 6.689166 8.322393 6.587574 4.722762 27 C 5.220303 5.693041 7.001636 5.434557 4.122918 28 C 7.352170 7.800646 9.418703 7.671576 5.972015 29 C 6.581495 6.961974 8.269263 6.702118 5.507733 30 C 7.534792 7.920567 9.396812 7.722688 6.301291 31 C 8.915431 9.243506 10.698131 9.036491 7.718578 32 H 1.093616 2.824092 2.632012 2.150815 2.110652 33 H 2.842615 1.091717 3.461999 4.179846 2.621740 34 H 2.744591 1.089074 2.865174 4.224261 3.062769 35 H 2.166129 4.185477 3.545719 1.090456 2.752232 36 H 2.171152 4.246268 2.708449 1.092591 3.446988 37 H 2.164010 4.705908 4.020410 1.092515 2.726601 38 H 3.223507 2.422061 2.716976 3.776155 3.753196 39 H 3.745539 3.883466 2.129416 3.619036 4.932959 40 H 5.164545 5.066999 3.424222 5.655757 6.474254 41 H 5.619656 5.710766 3.422445 5.384861 7.020073 42 H 4.984798 2.864852 3.749568 6.270972 5.561869 43 H 4.950747 5.413986 7.177942 5.814546 3.496236 44 H 6.468150 4.457164 4.879752 7.254296 7.021542 45 H 6.339677 6.909201 8.604543 6.862967 4.847292 46 H 4.573985 5.045164 6.138859 4.715844 3.720041 47 H 8.288881 8.727361 10.410855 8.629038 6.866787 48 H 7.047623 7.361082 8.504314 7.054880 6.140468 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627300 6.793869 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755651 1.390562 8.132487 2.424203 0.000000 21 C 3.501124 4.154182 6.828228 4.223065 4.787162 22 C 6.651546 7.277205 1.367456 8.006397 8.546593 23 C 2.365127 2.384412 8.632643 1.386065 1.385037 24 C 7.895878 7.766022 1.475713 9.249694 9.138945 25 C 4.673932 4.182067 7.305845 5.286635 4.844105 26 C 9.119968 9.130653 2.510375 10.485487 10.497981 27 C 8.066269 7.523137 2.483070 9.373295 8.901630 28 C 10.307823 10.118164 3.780682 11.666190 11.498527 29 C 9.384169 8.687936 3.762729 10.673077 10.054921 30 C 10.427950 9.922270 4.269926 11.753231 11.299926 31 C 11.775216 11.141326 5.705403 13.085537 12.508594 32 H 2.753731 3.842866 4.310538 3.981031 4.812592 33 H 4.137410 4.473386 3.607771 5.461288 5.725687 34 H 2.924687 4.164686 4.681990 4.205559 5.163174 35 H 4.575003 3.832657 4.105514 5.597524 4.991579 36 H 3.392034 2.997364 5.355305 4.177832 3.849504 37 H 4.569224 4.624485 4.322893 5.536324 5.579606 38 H 3.998247 2.880372 4.907289 5.047615 4.194112 39 H 3.349863 1.083013 6.583159 3.865745 2.146276 40 H 2.151707 3.865138 8.644310 1.082414 3.409402 41 H 3.838670 2.163407 8.899501 3.399195 1.083096 42 H 3.400873 4.638290 7.077361 4.050005 5.152024 43 H 7.568264 8.314278 2.211831 8.912747 9.570682 44 H 5.558624 4.721549 8.034096 6.054216 5.274796 45 H 9.259358 9.532716 2.740649 10.625287 10.872725 46 H 7.287522 6.551015 2.670803 8.552488 7.921250 47 H 11.248229 11.153808 4.655684 12.614207 12.531877 48 H 9.708717 8.758041 4.630042 10.943852 10.092839 21 22 23 24 25 21 C 0.000000 22 C 6.877748 0.000000 23 C 4.794209 8.840234 0.000000 24 C 7.829191 2.538724 9.780058 0.000000 25 C 2.089989 7.711046 5.337620 8.006567 0.000000 26 C 8.953480 3.033731 11.087582 1.400235 9.207843 27 C 7.896447 3.763313 9.716033 1.400044 7.711855 28 C 9.981610 4.413844 12.185006 2.421471 10.023976 29 C 9.042006 4.946624 10.945735 2.421407 8.664166 30 C 10.022725 5.209752 12.122484 2.794415 9.778608 31 C 11.253489 6.621336 13.393872 4.229915 10.857445 32 H 4.831865 4.222481 4.841631 5.693524 5.970038 33 H 3.241125 3.836147 6.112104 4.600609 3.883508 34 H 2.645693 4.503923 5.151880 5.938336 4.135593 35 H 6.340309 4.877310 5.743036 4.911848 6.511198 36 H 6.021284 5.792535 4.343469 6.409742 6.494461 37 H 6.910449 4.659602 5.958502 5.393270 7.551602 38 H 3.708033 5.652577 5.092781 5.579081 3.189909 39 H 4.607737 7.257076 3.370056 7.384754 4.200441 40 H 4.708804 8.511638 2.161047 9.969457 6.012435 41 H 5.595745 9.416784 2.143682 9.809151 5.323934 42 H 1.080353 6.922627 4.874983 8.197972 3.149382 43 H 7.615921 1.079835 9.810031 2.943337 8.514760 44 H 3.134030 8.550201 5.900507 8.599057 1.080329 45 H 9.170484 2.746953 11.342227 2.161770 9.649627 46 H 7.207759 4.023325 8.800289 2.145808 6.904837 47 H 10.881818 5.078126 13.181342 3.404475 10.986150 48 H 9.309467 5.884893 11.086396 3.404584 8.693350 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787865 1.385986 2.425247 0.000000 30 C 2.408260 2.408420 1.399677 1.399144 0.000000 31 C 3.720340 3.721335 2.454065 2.454858 1.435501 32 H 6.805344 6.145135 8.074219 7.523554 8.389474 33 H 5.741755 4.806971 6.813591 6.043966 6.944161 34 H 7.004514 6.341850 8.210236 7.650840 8.495956 35 H 6.207048 4.750990 7.156785 5.931243 7.039680 36 H 7.668346 6.413841 8.735392 7.651727 8.729775 37 H 6.494921 5.649449 7.608057 6.896079 7.784708 38 H 6.938008 5.164327 7.776915 6.238471 7.474482 39 H 8.777677 6.964129 9.657508 8.036342 9.329513 40 H 11.147345 10.200554 12.376759 11.527549 12.552386 41 H 11.190848 9.444753 12.118796 10.519560 11.815047 42 H 9.254108 8.431626 10.364827 9.635185 10.538919 43 H 2.931783 4.299617 4.260672 5.300758 5.285340 44 H 9.803735 8.154055 10.512426 8.986985 10.140253 45 H 1.084405 3.401711 2.132165 3.872102 3.385413 46 H 3.391587 1.083547 3.871720 2.147189 3.394387 47 H 2.147329 3.872224 1.084007 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796153 0.000000 33 H 8.257774 3.317168 0.000000 34 H 9.859837 2.596408 1.778837 0.000000 35 H 8.288921 3.058562 4.272308 4.725605 0.000000 36 H 10.016929 2.494693 4.740898 4.534354 1.776169 37 H 9.103574 2.476305 4.895701 4.856786 1.774555 38 H 8.640413 4.034851 2.565173 3.477636 3.474093 39 H 10.479696 4.295678 4.508379 4.620581 3.509671 40 H 13.911356 4.513933 6.141275 4.680239 6.475812 41 H 12.960257 5.787068 6.573627 6.163896 5.544927 42 H 11.818169 4.753983 3.635552 2.542191 6.738460 43 H 6.625729 5.158457 4.667382 5.278288 5.935472 44 H 11.123630 6.907344 4.773293 5.187197 7.119068 45 H 4.584181 6.831604 6.000019 7.059139 6.641329 46 H 4.599205 5.581966 4.261006 5.806757 3.945571 47 H 2.674590 8.949794 7.729615 9.069170 8.158117 48 H 2.675618 8.054480 6.493964 8.154184 6.175098 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974349 4.811600 0.000000 39 H 3.131710 4.675441 2.403574 0.000000 40 H 4.990441 6.194817 6.024015 4.948080 0.000000 41 H 4.508974 6.276596 4.742837 2.495745 4.297130 42 H 6.247711 7.042046 4.524336 5.262470 4.303656 43 H 6.831743 5.626858 6.640827 8.315153 9.350466 44 H 7.181710 8.308128 3.714363 4.576876 6.810575 45 H 7.951028 6.659903 7.492047 9.290201 11.199475 46 H 5.617951 5.090176 4.205278 5.936285 9.431964 47 H 9.705112 8.495943 8.823627 10.718786 13.287631 48 H 7.919696 7.341751 6.292763 8.001170 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050897 0.000000 43 H 10.459947 7.592807 0.000000 44 H 5.556013 4.165020 9.356841 0.000000 45 H 11.634944 9.348972 2.297738 10.327092 0.000000 46 H 8.420670 7.811939 4.764489 7.317479 4.293871 47 H 13.172289 11.218556 4.718764 11.484555 2.456189 48 H 10.454797 9.996447 6.316738 8.892917 4.956146 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833350 0.0628130 0.0597449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7680508425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7259065482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 0.000013 0.000006 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001100 -0.000003155 0.000000474 2 9 0.000000533 -0.000001849 -0.000000310 3 9 0.000001774 0.000001474 0.000000403 4 8 -0.000001535 0.000000508 0.000001116 5 7 0.000002525 -0.000003831 0.000001956 6 7 -0.000000636 -0.000000081 -0.000001872 7 7 -0.000003175 -0.000001133 0.000005421 8 7 -0.000002513 -0.000000667 0.000002616 9 7 0.000001270 0.000001665 -0.000000943 10 6 0.000001209 0.000001360 -0.000001260 11 6 -0.000000086 -0.000001135 -0.000000907 12 6 -0.000000540 0.000000313 0.000002380 13 6 0.000000099 0.000000208 0.000002242 14 6 0.000000411 0.000001183 -0.000001912 15 6 0.000000517 -0.000000263 -0.000003854 16 6 -0.000000572 -0.000000087 -0.000001718 17 6 -0.000001461 0.000001236 -0.000000828 18 6 0.000000537 -0.000001061 -0.000000808 19 6 0.000001595 -0.000000532 0.000000775 20 6 0.000001640 0.000002767 0.000000363 21 6 0.000001990 0.000000303 0.000003491 22 6 -0.000000541 -0.000002955 -0.000002240 23 6 -0.000003657 0.000000786 -0.000000396 24 6 -0.000000722 -0.000000532 -0.000001285 25 6 0.000001653 0.000003916 0.000003578 26 6 -0.000000124 -0.000001025 -0.000000426 27 6 0.000000461 -0.000000110 -0.000000882 28 6 0.000001382 -0.000001228 -0.000000876 29 6 -0.000000854 0.000001741 -0.000000739 30 6 0.000000375 0.000000629 -0.000001038 31 6 -0.000002147 0.000001029 0.000000993 32 1 -0.000000664 -0.000000400 -0.000002086 33 1 -0.000000148 -0.000001207 0.000001332 34 1 0.000000729 -0.000002748 0.000000877 35 1 0.000000015 0.000001939 -0.000002475 36 1 0.000000031 0.000001339 -0.000002326 37 1 -0.000000057 0.000000714 -0.000003247 38 1 0.000000029 0.000000868 0.000001562 39 1 -0.000000447 0.000002685 0.000000516 40 1 -0.000000190 -0.000001030 -0.000000563 41 1 -0.000000552 0.000003158 0.000000478 42 1 0.000000886 -0.000003336 0.000002385 43 1 0.000000017 -0.000003512 -0.000001418 44 1 -0.000000183 0.000001372 0.000004655 45 1 0.000000564 -0.000001844 -0.000002337 46 1 -0.000000301 0.000001629 0.000000214 47 1 0.000000024 -0.000001429 -0.000001615 48 1 -0.000000266 0.000002327 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005421 RMS 0.000001703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002887 RMS 0.000000610 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 3.28D-10 DEPred=-4.12D-11 R=-7.95D+00 Trust test=-7.95D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00231 0.00306 0.00397 0.00499 0.00570 Eigenvalues --- 0.00661 0.00986 0.01167 0.01504 0.01585 Eigenvalues --- 0.01639 0.01830 0.01883 0.02046 0.02085 Eigenvalues --- 0.02107 0.02150 0.02167 0.02186 0.02192 Eigenvalues --- 0.02217 0.02220 0.02235 0.02242 0.02263 Eigenvalues --- 0.02274 0.02282 0.02301 0.02343 0.02478 Eigenvalues --- 0.02532 0.02806 0.02862 0.03864 0.04161 Eigenvalues --- 0.04935 0.05255 0.05389 0.05591 0.05646 Eigenvalues --- 0.05693 0.05945 0.06482 0.07073 0.07113 Eigenvalues --- 0.07710 0.08236 0.08431 0.09263 0.11609 Eigenvalues --- 0.12890 0.13254 0.14856 0.15422 0.15637 Eigenvalues --- 0.15938 0.15950 0.15989 0.16003 0.16007 Eigenvalues --- 0.16033 0.16061 0.16117 0.16362 0.16483 Eigenvalues --- 0.17306 0.17694 0.19734 0.21446 0.21834 Eigenvalues --- 0.22069 0.22574 0.22810 0.23217 0.23781 Eigenvalues --- 0.24079 0.24247 0.24421 0.24876 0.24986 Eigenvalues --- 0.25179 0.25501 0.25797 0.26431 0.27290 Eigenvalues --- 0.27685 0.29198 0.29564 0.31607 0.32221 Eigenvalues --- 0.32460 0.33062 0.33886 0.34449 0.34505 Eigenvalues --- 0.34593 0.34676 0.34834 0.35131 0.35250 Eigenvalues --- 0.35426 0.35508 0.35556 0.35624 0.35640 Eigenvalues --- 0.35700 0.35747 0.35986 0.36051 0.36376 Eigenvalues --- 0.37531 0.39805 0.42034 0.42417 0.42515 Eigenvalues --- 0.42957 0.43620 0.44108 0.45811 0.45864 Eigenvalues --- 0.46349 0.46656 0.47343 0.47628 0.47879 Eigenvalues --- 0.48007 0.49040 0.49410 0.50767 0.51870 Eigenvalues --- 0.52620 0.53625 0.55018 0.55883 0.61498 Eigenvalues --- 0.63833 0.68234 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.36023974D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31351662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00001 0.00001 3.29940 R2 3.24320 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55690 R4 2.53280 -0.00000 0.00000 -0.00001 -0.00001 2.53279 R5 2.65661 -0.00000 0.00000 -0.00001 -0.00001 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00001 -0.00001 2.55725 R8 2.73848 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 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0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00001 0.00001 2.61735 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61831 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04847 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00001 0.00001 1.87586 A3 2.09712 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91062 -0.00000 0.00000 -0.00001 -0.00001 1.91061 A5 2.26833 0.00000 0.00000 0.00001 0.00001 2.26834 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00001 0.00001 1.79162 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87535 A10 1.90161 0.00000 0.00000 0.00001 0.00001 1.90163 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90993 -0.00000 0.00000 -0.00002 -0.00002 1.90991 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95972 0.00000 0.00000 0.00001 0.00001 1.95974 A17 1.85634 -0.00000 0.00000 -0.00001 -0.00001 1.85633 A18 1.92539 -0.00000 0.00000 -0.00002 -0.00002 1.92537 A19 1.89978 0.00000 0.00000 0.00001 0.00001 1.89978 A20 1.87483 0.00000 0.00000 0.00001 0.00001 1.87484 A21 1.93260 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0.00001 0.00001 -0.00531 D121 0.00350 -0.00000 0.00000 -0.00002 -0.00002 0.00348 D122 -3.14107 -0.00000 0.00000 -0.00003 -0.00003 -3.14110 D123 -3.13988 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 D124 -0.00127 -0.00000 0.00000 -0.00002 -0.00002 -0.00129 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000713 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-6.065560D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757872 -1.710443 2.595251 2 9 0 -3.549828 -0.978210 1.772346 3 9 0 -6.993183 -0.952067 -1.392010 4 8 0 -0.814891 0.230073 -1.271363 5 7 0 -2.110073 2.017372 0.699187 6 7 0 1.553231 -1.056685 0.251113 7 7 0 -1.842770 2.724438 -0.423246 8 7 0 -3.649862 3.570852 0.627660 9 7 0 8.624502 1.004092 -1.667006 10 6 0 -1.512283 -0.225098 -0.138767 11 6 0 -0.879986 -1.585517 0.283950 12 6 0 -1.358417 0.815124 0.998535 13 6 0 -2.998296 -0.432523 -0.467517 14 6 0 -0.817019 -2.562810 -0.894304 15 6 0 0.486851 -1.414909 0.895952 16 6 0 -3.943198 -0.794311 0.490867 17 6 0 -3.470604 -0.256811 -1.768112 18 6 0 2.655278 -0.988014 1.077187 19 6 0 -5.286948 -0.974764 0.214129 20 6 0 -4.810341 -0.427910 -2.098997 21 6 0 -3.193740 2.528217 1.301826 22 6 0 2.412481 -1.306242 2.384747 23 6 0 -5.696819 -0.783905 -1.096122 24 6 0 3.949618 -0.574722 0.501338 25 6 0 -2.792976 3.643575 -0.419637 26 6 0 5.148122 -0.723259 1.209987 27 6 0 3.983938 -0.018590 -0.783054 28 6 0 6.352231 -0.316928 0.657936 29 6 0 5.182967 0.389217 -1.346063 30 6 0 6.372891 0.242819 -0.624777 31 6 0 7.618161 0.663671 -1.201705 32 1 0 -1.534020 -2.002934 1.054662 33 1 0 -0.303009 1.077072 1.095183 34 1 0 -1.721729 0.427276 1.949146 35 1 0 -0.154838 -2.176470 -1.669775 36 1 0 -1.811716 -2.712837 -1.320711 37 1 0 -0.436266 -3.529575 -0.556690 38 1 0 -1.005243 1.178539 -1.369916 39 1 0 -2.756064 0.014944 -2.535249 40 1 0 -5.984586 -1.252093 0.993879 41 1 0 -5.164908 -0.289116 -3.112958 42 1 0 -3.601823 2.117786 2.214063 43 1 0 3.096847 -1.312934 3.219998 44 1 0 -2.862476 4.390573 -1.196988 45 1 0 5.149756 -1.171186 2.197554 46 1 0 3.056630 0.090991 -1.332750 47 1 0 7.276227 -0.436559 1.212002 48 1 0 5.201909 0.821607 -2.340005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446304 0.000000 3 F 8.749414 4.676594 0.000000 4 O 4.603247 4.266614 6.291527 0.000000 5 N 5.071171 3.492574 6.085675 2.958885 0.000000 6 N 2.560270 5.325554 8.703563 3.095429 4.803166 7 N 5.961781 4.630796 6.401715 2.828020 1.353236 8 N 7.154831 4.691937 5.976091 4.775370 2.188462 9 N 9.349835 12.805194 15.742118 9.479334 11.038873 10 C 3.851586 2.893289 5.669159 1.405813 2.467426 11 C 2.835542 3.116441 6.370344 2.391569 3.829667 12 C 3.661512 2.935492 6.370892 2.406272 1.449137 13 C 5.012227 2.370432 4.133248 2.419186 2.855193 14 C 3.922219 4.134033 6.402126 2.818222 5.018892 15 C 1.745969 4.153739 7.835809 3.016248 4.308513 16 C 5.231423 1.353051 3.587830 3.733781 3.362931 17 C 6.247559 3.614075 3.610180 2.745292 3.620845 18 C 2.535069 6.243932 9.959470 4.363656 5.646575 19 C 6.538410 2.333589 2.343382 4.863909 4.390978 20 C 7.394989 4.108409 2.353587 4.132983 4.593548 21 C 5.937544 3.555730 5.814198 4.190667 1.341070 22 C 1.716224 6.002647 10.141788 5.113055 5.860121 23 C 7.493180 3.588235 1.340294 4.989197 4.892344 24 C 3.982660 7.617083 11.111798 5.146912 6.593782 25 C 7.096730 5.170929 6.301363 4.036119 2.088698 26 C 4.708268 8.719839 12.419100 6.528664 7.775177 27 C 4.968180 8.013025 11.033558 4.830014 6.593873 28 C 6.082099 9.986490 13.516870 7.442381 8.778454 29 C 6.286811 9.373155 12.249889 6.000433 7.747411 30 C 6.761083 10.280927 13.441292 7.216816 8.767132 31 C 8.192488 11.673248 14.701639 8.444478 10.004221 32 H 2.777001 2.372470 6.073960 3.303613 4.076894 33 H 3.338550 3.901868 7.420376 2.565145 2.075201 34 H 3.337022 2.312703 6.391725 3.351555 2.059518 35 H 4.386418 4.980962 6.952645 2.527024 5.198388 36 H 4.789816 3.949300 5.472933 3.107542 5.152076 37 H 3.830136 4.650607 7.094679 3.845655 5.928531 38 H 5.213189 4.582608 6.355738 0.972386 2.491080 39 H 6.453428 4.491302 4.493917 2.326337 3.858575 40 H 6.945157 2.570810 2.607634 5.835571 5.078198 41 H 8.347643 5.191294 2.596874 4.752229 5.402254 42 H 5.814428 3.127779 5.824868 4.845477 2.128438 43 H 2.453390 6.810729 11.099980 6.152632 6.675136 44 H 8.044277 6.173591 6.756078 4.637661 3.129484 45 H 4.442703 8.712107 12.664279 7.040875 8.069519 46 H 4.894757 7.377676 10.103971 3.874504 5.876609 47 H 6.784181 10.854070 14.514224 8.489858 9.715317 48 H 7.107567 9.835837 12.359810 6.139527 8.008223 6 7 8 9 10 6 N 0.000000 7 N 5.126839 0.000000 8 N 6.973383 2.255305 0.000000 9 N 7.611101 10.680371 12.748088 0.000000 10 C 3.200144 2.981595 4.423335 10.324768 0.000000 11 C 2.490238 4.472448 5.863317 10.042290 1.558599 12 C 3.541187 2.429308 3.603097 10.334384 1.548933 13 C 4.649990 3.362083 4.201305 11.772513 1.536012 14 C 3.032899 5.406390 6.925546 10.122360 2.553258 15 C 1.296653 4.929666 6.483994 8.868015 2.546141 16 C 5.507909 4.198689 4.377146 12.877801 2.574838 17 C 5.473207 3.653266 4.519166 12.161073 2.547703 18 C 1.378993 6.022129 7.793595 6.865181 4.407852 19 C 6.840770 5.094379 4.849091 14.176846 3.864534 20 C 6.812741 4.642404 4.977094 13.517850 3.841981 21 C 6.040634 2.199885 1.322737 12.280381 3.533178 22 C 2.313652 6.499105 7.976553 7.768111 4.789653 23 C 7.379206 5.254990 5.111298 14.443791 4.328872 24 C 2.457147 6.729864 8.657589 5.389704 5.510385 25 C 6.436759 1.322013 1.355128 11.784804 4.084812 26 C 3.735486 7.964084 9.807294 4.831774 6.813832 27 C 2.838217 6.450131 8.552726 4.833434 5.537707 28 C 4.872694 8.807775 10.731151 3.509083 7.905299 29 C 4.220969 7.460954 9.593605 3.510732 6.830909 30 C 5.068038 8.584645 10.634847 2.595290 7.913983 31 C 6.469441 9.714009 11.779924 1.159791 9.234974 32 H 3.327491 4.962619 5.977141 10.938247 2.141366 33 H 2.951441 2.718511 4.199874 9.345344 2.163476 34 H 3.976283 3.304519 3.917409 10.975143 2.197463 35 H 2.803788 5.331214 7.108101 9.337708 2.827453 36 H 4.066490 5.510932 6.830789 11.083778 2.770469 37 H 3.275031 6.411609 7.883270 10.192372 3.500291 38 H 3.764273 1.996858 4.087479 9.635906 1.934687 39 H 5.242350 3.554718 4.842247 11.456420 2.710671 40 H 7.576844 5.914024 5.370833 15.019858 4.726425 41 H 7.552452 5.229977 5.584527 13.925193 4.710794 42 H 6.364355 3.227645 2.151833 12.875792 3.923148 43 H 3.355993 7.346660 8.722939 7.733459 5.805925 44 H 7.160174 2.101067 2.149711 11.984984 4.924152 45 H 4.091055 8.422582 10.118536 5.633872 7.122938 46 H 2.466979 5.636165 7.805746 5.652140 4.732914 47 H 5.836141 9.788873 11.652477 3.490273 8.894223 48 H 4.853321 7.544683 9.732381 3.492903 7.142928 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526130 2.528860 0.000000 14 C 1.532106 3.909782 3.078675 0.000000 15 C 1.507281 2.896305 3.869157 2.494548 0.000000 16 C 3.170503 3.086924 1.393639 3.849582 4.491611 17 C 3.561983 3.642076 1.394811 3.622525 4.909163 18 C 3.672101 4.400823 5.887069 4.292273 2.217467 19 C 4.449630 4.387749 2.448794 4.871425 5.830554 20 C 4.739851 4.801627 2.438290 4.685692 6.164750 21 C 4.828285 2.528850 3.454672 6.032441 5.409226 22 C 3.915569 4.543286 6.178616 4.770829 2.436467 23 C 5.074353 5.076043 2.792963 5.197854 6.527197 24 C 4.939032 5.509457 7.016581 5.349872 3.585023 25 C 5.612305 3.474091 4.081547 6.530615 6.170599 26 C 6.159474 6.689274 8.322420 6.587480 4.722758 27 C 5.220298 5.692969 7.001606 5.434576 4.122910 28 C 7.352152 7.800746 9.418724 7.671478 5.972009 29 C 6.581482 6.961914 8.269229 6.702117 5.507722 30 C 7.534774 7.920593 9.396805 7.722629 6.301281 31 C 8.915409 9.243535 10.698122 9.036422 7.718564 32 H 1.093615 2.824082 2.631980 2.150818 2.110659 33 H 2.842602 1.091716 3.462005 4.179834 2.621744 34 H 2.744585 1.089074 2.865159 4.224255 3.062791 35 H 2.166126 4.185465 3.545705 1.090457 2.752217 36 H 2.171154 4.246280 2.708458 1.092591 3.446974 37 H 2.164006 4.705900 4.020407 1.092515 2.726560 38 H 3.223502 2.422058 2.717003 3.776153 3.753195 39 H 3.745534 3.883470 2.129418 3.619035 4.932963 40 H 5.164505 5.067035 3.424223 5.655702 6.474225 41 H 5.619626 5.710788 3.422446 5.384817 7.020054 42 H 4.984795 2.864839 3.749559 6.270969 5.561888 43 H 4.950745 5.414139 7.177997 5.814465 3.496235 44 H 6.468160 4.457168 4.879840 7.254313 7.021539 45 H 6.339664 6.909370 8.604590 6.862842 4.847293 46 H 4.573985 5.044987 6.138796 4.715936 3.720028 47 H 8.288860 8.727506 10.410889 8.628910 6.866781 48 H 7.047612 7.360963 8.504259 7.054915 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627306 6.793881 0.000000 19 C 1.383767 2.782775 7.988992 0.000000 20 C 2.755646 1.390560 8.132487 2.424202 0.000000 21 C 3.501219 4.154221 6.828276 4.223207 4.787242 22 C 6.651579 7.277241 1.367455 8.006414 8.546613 23 C 2.365128 2.384415 8.632639 1.386066 1.385040 24 C 7.895877 7.766026 1.475713 9.249685 9.138938 25 C 4.674062 4.182173 7.305859 5.286833 4.844275 26 C 9.119994 9.130668 2.510379 10.485498 10.497981 27 C 8.066232 7.523117 2.483066 9.373258 8.901607 28 C 10.307845 10.118172 3.780686 11.666199 11.498523 29 C 9.384132 8.687909 3.762727 10.673039 10.054890 30 C 10.427942 9.922260 4.269926 11.753217 11.299906 31 C 11.775208 11.141311 5.705402 13.085522 12.508571 32 H 2.753683 3.842832 4.310544 3.980967 4.812541 33 H 4.137421 4.473406 3.607820 5.461313 5.725715 34 H 2.924684 4.164679 4.682046 4.205566 5.163171 35 H 4.574976 3.832631 4.105482 5.597476 4.991533 36 H 3.392016 2.997356 5.355275 4.177783 3.849464 37 H 4.569203 4.624471 4.322815 5.536274 5.579567 38 H 3.998279 2.880416 4.907309 5.047664 4.194164 39 H 3.349860 1.083013 6.583179 3.865743 2.146274 40 H 2.151709 3.865137 8.644300 1.082415 3.409401 41 H 3.838666 2.163405 8.899499 3.399193 1.083096 42 H 3.400919 4.638281 7.077414 4.050092 5.152046 43 H 7.568312 8.314328 2.211831 8.912778 9.570716 44 H 5.558762 4.721672 8.034095 6.054433 5.274996 45 H 9.259407 9.532743 2.740656 10.625316 10.872734 46 H 7.287450 6.550976 2.670792 8.552424 7.921214 47 H 11.248267 11.153823 4.655689 12.614229 12.531876 48 H 9.708657 8.757998 4.630039 10.943796 10.092796 21 22 23 24 25 21 C 0.000000 22 C 6.877900 0.000000 23 C 4.794341 8.840251 0.000000 24 C 7.829213 2.538728 9.780050 0.000000 25 C 2.089992 7.711163 5.337838 8.006547 0.000000 26 C 8.953613 3.033754 11.087586 1.400235 9.207929 27 C 7.896329 3.763308 9.716006 1.400044 7.711685 28 C 9.981733 4.413870 12.185007 2.421473 10.024049 29 C 9.041894 4.946627 10.945704 2.421408 8.663993 30 C 10.022737 5.209766 12.122468 2.794415 9.778565 31 C 11.253506 6.621351 13.393853 4.229914 10.857404 32 H 4.831883 4.222485 4.841570 5.693526 5.970058 33 H 3.241119 3.836280 6.112139 4.600642 3.883497 34 H 2.645712 4.504057 5.151889 5.938378 4.135611 35 H 6.340300 4.877251 5.742984 4.911811 6.511185 36 H 6.021324 5.792476 4.343414 6.409709 6.494519 37 H 6.910469 4.659466 5.958449 5.393195 7.551618 38 H 3.708013 5.652651 5.092842 5.579083 3.189894 39 H 4.607738 7.257118 3.370058 7.384764 4.200493 40 H 4.708970 8.511649 2.161045 9.969445 6.012650 41 H 5.595818 9.416801 2.143683 9.809143 5.324105 42 H 1.080353 6.922784 4.875053 8.198005 3.149387 43 H 7.616122 1.079835 9.810062 2.943347 8.514924 44 H 3.134035 8.550304 5.900754 8.599017 1.080329 45 H 9.170705 2.746990 11.342243 2.161770 9.649798 46 H 7.207509 4.023303 8.800245 2.145805 6.904529 47 H 10.882011 5.078159 13.181351 3.404476 10.986291 48 H 9.309263 5.884890 11.086352 3.404585 8.693072 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385548 2.788237 0.000000 29 C 2.787868 1.385986 2.425249 0.000000 30 C 2.408261 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454061 2.454859 1.435500 32 H 6.805345 6.145135 8.074216 7.523548 8.389467 33 H 5.741881 4.806887 6.813709 6.043902 6.944197 34 H 7.004637 6.341794 8.210353 7.650796 8.495997 35 H 6.206951 4.751020 7.156681 5.931248 7.039618 36 H 7.668260 6.413864 8.735300 7.651730 8.729721 37 H 6.494763 5.649465 7.607898 6.896072 7.784613 38 H 6.938057 5.164247 7.776955 6.238392 7.474467 39 H 8.777693 6.964118 9.657516 8.036321 9.329504 40 H 11.147356 10.200514 12.376770 11.527509 12.552371 41 H 11.190841 9.444735 12.118783 10.519533 11.815024 42 H 9.254255 8.431523 10.364967 9.635091 10.538947 43 H 2.931824 4.299614 4.260718 5.300767 5.285369 44 H 9.803799 8.153861 10.512475 8.986781 10.140181 45 H 1.084404 3.401710 2.132165 3.872103 3.385413 46 H 3.391585 1.083547 3.871720 2.147190 3.394387 47 H 2.147331 3.872223 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084085 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257815 3.317148 0.000000 34 H 9.859882 2.596394 1.778835 0.000000 35 H 8.288848 3.058563 4.272292 4.725593 0.000000 36 H 10.016863 2.494689 4.740903 4.534355 1.776170 37 H 9.103469 2.476318 4.895676 4.856779 1.774557 38 H 8.640397 4.034843 2.565179 3.477632 3.474073 39 H 10.479682 4.295659 4.508396 4.620570 3.509660 40 H 13.911342 4.513867 6.141302 4.680252 6.475761 41 H 12.960229 5.787018 6.573659 6.163895 5.544879 42 H 11.818204 4.753983 3.635540 2.542195 6.738436 43 H 6.625761 5.158459 4.667546 5.278453 5.935404 44 H 11.123559 6.907363 4.773280 5.187213 7.119051 45 H 4.584178 6.831608 6.000211 7.059327 6.641201 46 H 4.599206 5.581964 4.260796 5.806603 3.945693 47 H 2.674585 8.949790 7.729782 9.069333 8.157981 48 H 2.675620 8.054473 6.493835 8.154084 6.175145 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811590 0.000000 39 H 3.131722 4.675443 2.403608 0.000000 40 H 4.990385 6.194759 6.024065 4.948079 0.000000 41 H 4.508932 6.276554 4.742892 2.495742 4.297128 42 H 6.247722 7.042052 4.524303 5.262435 4.303776 43 H 6.831673 5.626700 6.640925 8.315208 9.350493 44 H 7.181772 8.308142 3.714348 4.576942 6.810811 45 H 7.950910 6.659692 7.492133 9.290227 11.199506 46 H 5.618042 5.090293 4.205110 5.936261 9.431896 47 H 9.704988 8.495738 8.823694 10.718797 13.287657 48 H 7.919735 7.341799 6.292631 8.001135 11.855492 41 42 43 44 45 41 H 0.000000 42 H 6.050915 0.000000 43 H 10.459977 7.593017 0.000000 44 H 5.556224 4.165029 9.356991 0.000000 45 H 11.634942 9.349210 2.297808 10.327242 0.000000 46 H 8.420648 7.811707 4.764466 7.317148 4.293869 47 H 13.172276 11.218768 4.718824 11.484674 2.456190 48 H 10.454763 9.996265 6.316739 8.892599 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480038 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833265 0.0628132 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7610998418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7189558943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000000 -0.000016 -0.000006 Rot= 1.000000 0.000004 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 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 -0.000000338 -0.000002324 -0.000003245 2 9 -0.000000112 -0.000001788 -0.000000773 3 9 -0.000001117 0.000001354 -0.000000014 4 8 0.000001012 0.000001293 -0.000000049 5 7 -0.000000380 0.000000321 0.000002626 6 7 0.000001029 -0.000000322 -0.000000831 7 7 0.000001716 0.000001454 0.000001823 8 7 0.000001526 -0.000000275 0.000004862 9 7 -0.000000880 0.000001652 0.000000408 10 6 -0.000000639 -0.000000575 0.000000846 11 6 -0.000000081 0.000000361 -0.000001514 12 6 0.000000653 -0.000001710 0.000000429 13 6 -0.000000354 0.000000788 -0.000001690 14 6 -0.000000318 0.000000352 -0.000003035 15 6 -0.000000377 -0.000001257 0.000000409 16 6 0.000000026 -0.000000829 0.000001424 17 6 0.000000463 0.000002143 0.000001092 18 6 -0.000000624 -0.000001267 -0.000001818 19 6 -0.000000123 -0.000000014 -0.000000264 20 6 -0.000001568 0.000001782 0.000000388 21 6 -0.000000965 -0.000001980 0.000002385 22 6 0.000001086 -0.000002251 -0.000001073 23 6 0.000001588 0.000001551 -0.000000245 24 6 0.000000414 -0.000000461 -0.000000882 25 6 -0.000001581 -0.000001563 0.000005376 26 6 0.000000770 -0.000001359 -0.000001762 27 6 -0.000000430 0.000001339 -0.000000780 28 6 -0.000000820 -0.000000723 -0.000000652 29 6 -0.000000063 0.000000934 0.000000231 30 6 -0.000000156 0.000000739 -0.000000489 31 6 0.000000596 0.000001040 -0.000001064 32 1 0.000000637 -0.000001357 -0.000001604 33 1 0.000000420 -0.000001179 0.000001302 34 1 -0.000000024 -0.000001723 0.000000751 35 1 -0.000000294 0.000001624 -0.000001971 36 1 -0.000000176 0.000001353 -0.000002408 37 1 -0.000000185 0.000000540 -0.000003532 38 1 -0.000000576 0.000001715 0.000001442 39 1 -0.000000222 0.000002507 0.000000519 40 1 0.000000197 -0.000001020 -0.000000256 41 1 -0.000000402 0.000003222 0.000000485 42 1 -0.000000077 -0.000001558 0.000003035 43 1 0.000000685 -0.000003225 -0.000001863 44 1 0.000000004 0.000001018 0.000005258 45 1 0.000000142 -0.000002556 -0.000001529 46 1 0.000000025 0.000001107 -0.000000408 47 1 0.000000269 -0.000001239 -0.000001223 48 1 -0.000000374 0.000002365 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005376 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001586 RMS 0.000000379 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -1.46D-10 DEPred=-6.07D-10 R= 2.41D-01 Trust test= 2.41D-01 RLast= 3.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00271 0.00384 0.00437 0.00512 0.00636 Eigenvalues --- 0.00741 0.00994 0.01182 0.01525 0.01686 Eigenvalues --- 0.01780 0.01885 0.01920 0.02063 0.02092 Eigenvalues --- 0.02110 0.02152 0.02181 0.02187 0.02200 Eigenvalues --- 0.02217 0.02226 0.02237 0.02264 0.02276 Eigenvalues --- 0.02282 0.02294 0.02336 0.02388 0.02497 Eigenvalues --- 0.02539 0.02774 0.02930 0.03920 0.04350 Eigenvalues --- 0.05009 0.05332 0.05558 0.05595 0.05671 Eigenvalues --- 0.05703 0.05942 0.06518 0.07094 0.07331 Eigenvalues --- 0.08121 0.08287 0.08477 0.09273 0.12226 Eigenvalues --- 0.13131 0.14188 0.14952 0.15498 0.15699 Eigenvalues --- 0.15932 0.15982 0.15990 0.16004 0.16008 Eigenvalues --- 0.16026 0.16062 0.16138 0.16394 0.16615 Eigenvalues --- 0.17691 0.19281 0.20230 0.21412 0.21845 Eigenvalues --- 0.22276 0.22669 0.22827 0.23261 0.23798 Eigenvalues --- 0.24184 0.24339 0.24470 0.24877 0.25007 Eigenvalues --- 0.25200 0.25519 0.25842 0.26602 0.27331 Eigenvalues --- 0.27963 0.29535 0.29764 0.31616 0.32394 Eigenvalues --- 0.32498 0.33391 0.33843 0.34424 0.34511 Eigenvalues --- 0.34587 0.34689 0.34785 0.34985 0.35306 Eigenvalues --- 0.35429 0.35511 0.35572 0.35642 0.35652 Eigenvalues --- 0.35708 0.35758 0.36016 0.36112 0.36467 Eigenvalues --- 0.37050 0.39992 0.42085 0.42526 0.42659 Eigenvalues --- 0.42863 0.43706 0.44288 0.45939 0.46100 Eigenvalues --- 0.46493 0.46731 0.47446 0.47700 0.47901 Eigenvalues --- 0.48183 0.49178 0.49369 0.50585 0.51008 Eigenvalues --- 0.52419 0.53655 0.55055 0.55815 0.61341 Eigenvalues --- 0.63509 0.66970 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.53444879D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50458 0.49542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00001 0.00000 -0.00001 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55690 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04847 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26834 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79162 -0.00000 -0.00001 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87535 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90163 0.00000 -0.00001 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90991 0.00000 0.00001 -0.00000 0.00001 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95974 -0.00000 -0.00001 0.00000 -0.00001 1.95973 A17 1.85633 0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00001 -0.00000 0.00001 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00001 0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87835 -0.00000 -0.00001 0.00000 -0.00001 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03124 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18356 0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A55 2.14118 0.00000 0.00001 -0.00000 0.00001 2.14119 A56 2.21376 -0.00000 -0.00001 -0.00000 -0.00001 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 0.00000 2.11144 A59 2.25046 -0.00000 -0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 0.00000 0.00000 2.08456 A62 2.13010 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 -0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 0.00000 2.07670 A74 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 -0.00000 0.00000 2.08891 A76 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 0.00000 2.08926 A79 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14089 -0.00000 -0.00001 0.00000 -0.00001 3.14088 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14109 0.00000 0.00003 -0.00001 0.00002 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 -0.00000 0.00000 0.00000 3.12240 D5 -2.83761 0.00000 -0.00002 -0.00000 -0.00002 -2.83763 D6 -0.75212 -0.00000 -0.00002 -0.00000 -0.00003 -0.75215 D7 1.36230 -0.00000 -0.00003 -0.00000 -0.00003 1.36227 D8 3.03668 -0.00000 -0.00002 0.00000 -0.00001 3.03667 D9 0.01063 -0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00001 -0.00000 0.00000 -1.03001 D11 1.05494 0.00000 0.00001 -0.00000 0.00001 1.05495 D12 3.11938 -0.00000 0.00001 -0.00000 0.00000 3.11939 D13 1.96928 -0.00000 -0.00001 0.00000 -0.00001 1.96927 D14 -2.22894 0.00000 -0.00001 0.00000 -0.00001 -2.22895 D15 -0.16451 -0.00000 -0.00001 0.00000 -0.00001 -0.16452 D16 -0.01686 -0.00000 -0.00001 0.00000 -0.00001 -0.01686 D17 3.13038 0.00000 0.00001 -0.00000 0.00001 3.13039 D18 -3.02802 -0.00000 0.00001 -0.00000 0.00001 -3.02801 D19 0.11922 0.00000 0.00003 -0.00001 0.00002 0.11924 D20 -0.00609 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13997 -0.00000 -0.00003 0.00001 -0.00002 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00001 -0.00001 0.00001 -3.12655 D24 -0.00128 0.00000 0.00001 -0.00000 0.00001 -0.00128 D25 3.13483 -0.00000 -0.00000 0.00000 -0.00000 3.13483 D26 0.01485 0.00000 0.00001 -0.00000 0.00001 0.01487 D27 -3.13267 -0.00000 -0.00001 -0.00000 -0.00001 -3.13268 D28 -0.00839 -0.00000 -0.00001 0.00000 -0.00001 -0.00840 D29 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91326 -0.00000 -0.00001 0.00000 -0.00001 -0.91327 D31 1.25626 0.00000 -0.00000 0.00000 -0.00000 1.25626 D32 -2.98094 -0.00000 -0.00001 0.00000 -0.00001 -2.98095 D33 -2.98382 -0.00000 -0.00000 0.00000 0.00000 -2.98382 D34 -0.81430 0.00000 0.00001 -0.00000 0.00001 -0.81430 D35 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D36 1.18261 0.00000 -0.00001 0.00000 -0.00000 1.18260 D37 -2.93106 0.00000 0.00000 0.00000 0.00000 -2.93105 D38 -0.88507 0.00000 -0.00001 0.00000 -0.00000 -0.88508 D39 1.23353 0.00000 0.00002 -0.00000 0.00001 1.23354 D40 -0.85047 -0.00000 0.00001 -0.00000 0.00001 -0.85046 D41 -2.95727 0.00000 0.00001 -0.00000 0.00001 -2.95726 D42 -2.99523 0.00000 0.00001 -0.00000 0.00001 -2.99522 D43 1.20395 -0.00000 0.00001 -0.00000 0.00001 1.20396 D44 -0.90284 -0.00000 0.00001 -0.00000 0.00000 -0.90284 D45 -0.88563 0.00000 0.00002 -0.00000 0.00002 -0.88561 D46 -2.96963 0.00000 0.00002 -0.00000 0.00001 -2.96962 D47 1.20676 0.00000 0.00002 -0.00000 0.00001 1.20677 D48 -3.06492 0.00000 0.00002 -0.00000 0.00002 -3.06490 D49 0.07177 0.00000 -0.00000 0.00000 0.00000 0.07177 D50 1.15599 -0.00000 0.00001 0.00000 0.00001 1.15601 D51 -1.99051 -0.00000 -0.00000 0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 0.00001 0.00000 0.00001 -0.96255 D53 2.17412 0.00000 -0.00001 0.00000 -0.00001 2.17411 D54 1.11829 -0.00000 0.00001 0.00000 0.00001 1.11830 D55 -0.98361 -0.00000 0.00001 0.00000 0.00001 -0.98359 D56 -3.07231 -0.00000 0.00001 0.00000 0.00001 -3.07229 D57 -1.07048 0.00000 0.00001 0.00000 0.00002 -1.07046 D58 3.11081 0.00000 0.00001 0.00000 0.00002 3.11083 D59 1.02211 0.00000 0.00001 0.00000 0.00002 1.02213 D60 -3.12346 0.00000 0.00001 0.00000 0.00002 -3.12344 D61 1.05783 0.00000 0.00002 0.00000 0.00002 1.05785 D62 -1.03087 0.00000 0.00002 0.00000 0.00002 -1.03085 D63 1.93033 -0.00000 -0.00006 -0.00000 -0.00006 1.93027 D64 -1.21951 -0.00000 -0.00003 -0.00001 -0.00004 -1.21955 D65 -2.17289 -0.00000 -0.00006 -0.00000 -0.00006 -2.17295 D66 0.96046 0.00000 -0.00003 -0.00001 -0.00004 0.96042 D67 -0.10458 -0.00000 -0.00006 -0.00000 -0.00006 -0.10464 D68 3.02876 0.00000 -0.00003 -0.00001 -0.00004 3.02872 D69 -0.00294 -0.00000 -0.00002 0.00000 -0.00001 -0.00295 D70 3.13223 -0.00000 -0.00002 0.00000 -0.00002 3.13221 D71 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00001 0.00000 -0.00000 -0.00465 D73 -3.13427 0.00000 0.00002 -0.00000 0.00001 -3.13425 D74 0.01502 0.00000 0.00002 -0.00000 0.00002 0.01504 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D81 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D82 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12305 0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 -0.00000 -0.00001 0.00001 -0.00001 3.13052 D88 0.00397 -0.00000 -0.00001 0.00000 -0.00001 0.00396 D89 -2.92861 -0.00000 -0.00005 -0.00000 -0.00006 -2.92866 D90 0.21470 -0.00000 -0.00004 -0.00001 -0.00005 0.21465 D91 0.22808 -0.00000 -0.00004 -0.00001 -0.00005 0.22803 D92 -2.91180 -0.00000 -0.00003 -0.00001 -0.00004 -2.91185 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00001 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00001 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13020 0.00000 0.00002 -0.00001 0.00001 -3.13019 D102 0.02508 0.00000 0.00001 -0.00001 0.00001 0.02509 D103 0.00969 0.00000 0.00001 -0.00000 0.00001 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00001 0.00001 -0.00001 3.13221 D106 -0.00739 -0.00000 -0.00002 0.00001 -0.00001 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 -0.00000 -0.00001 0.00000 -0.00001 3.13586 D109 -0.00511 -0.00000 -0.00001 0.00000 -0.00001 -0.00512 D110 -3.13992 -0.00000 -0.00001 0.00000 -0.00001 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00001 0.00000 -0.00001 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 -0.00000 -0.00532 D121 0.00348 0.00000 0.00001 -0.00000 0.00001 0.00349 D122 -3.14110 0.00000 0.00001 -0.00000 0.00001 -3.14109 D123 -3.13989 0.00000 0.00001 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00001 -0.00000 0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.951344D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710382 2.595246 2 9 0 -3.549829 -0.978227 1.772334 3 9 0 -6.993192 -0.951980 -1.392011 4 8 0 -0.814881 0.230076 -1.271359 5 7 0 -2.110080 2.017346 0.699218 6 7 0 1.553243 -1.056721 0.251092 7 7 0 -1.842794 2.724428 -0.423210 8 7 0 -3.649890 3.570804 0.627722 9 7 0 8.624519 1.004088 -1.666992 10 6 0 -1.512279 -0.225111 -0.138771 11 6 0 -0.879979 -1.585534 0.283929 12 6 0 -1.358412 0.815099 0.998543 13 6 0 -2.998292 -0.432524 -0.467525 14 6 0 -0.817012 -2.562814 -0.894337 15 6 0 0.486856 -1.414921 0.895936 16 6 0 -3.943198 -0.794307 0.490860 17 6 0 -3.470599 -0.256790 -1.768117 18 6 0 2.655280 -0.988009 1.077173 19 6 0 -5.286952 -0.974728 0.214122 20 6 0 -4.810342 -0.427862 -2.099001 21 6 0 -3.193751 2.528166 1.301870 22 6 0 2.412471 -1.306180 2.384746 23 6 0 -5.696822 -0.783847 -1.096127 24 6 0 3.949624 -0.574729 0.501324 25 6 0 -2.793018 3.643547 -0.419582 26 6 0 5.148111 -0.723170 1.210022 27 6 0 3.983965 -0.018703 -0.783113 28 6 0 6.352222 -0.316839 0.657979 29 6 0 5.182999 0.389096 -1.346118 30 6 0 6.372904 0.242803 -0.624780 31 6 0 7.618176 0.663657 -1.201702 32 1 0 -1.534008 -2.002964 1.054638 33 1 0 -0.303004 1.077052 1.095188 34 1 0 -1.721717 0.427240 1.949152 35 1 0 -0.154824 -2.176470 -1.669799 36 1 0 -1.811709 -2.712825 -1.320751 37 1 0 -0.436272 -3.529586 -0.556733 38 1 0 -1.005254 1.178539 -1.369910 39 1 0 -2.756055 0.014960 -2.535252 40 1 0 -5.984593 -1.252053 0.993871 41 1 0 -5.164908 -0.289051 -3.112960 42 1 0 -3.601821 2.117729 2.214111 43 1 0 3.096829 -1.312835 3.220003 44 1 0 -2.862534 4.390554 -1.196923 45 1 0 5.149729 -1.171017 2.197626 46 1 0 3.056672 0.090800 -1.332849 47 1 0 7.276204 -0.436390 1.212086 48 1 0 5.201958 0.821402 -2.340097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603208 4.266616 6.291530 0.000000 5 N 5.071090 3.492552 6.085633 2.958893 0.000000 6 N 2.560267 5.325569 8.703581 3.095434 4.803191 7 N 5.961713 4.630772 6.401653 2.828030 1.353237 8 N 7.154743 4.691891 5.976000 4.775380 2.188461 9 N 9.349831 12.805206 15.742132 9.479339 11.038897 10 C 3.851547 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370365 2.391568 3.829668 12 C 3.661437 2.935487 6.370877 2.406270 1.449137 13 C 5.012202 2.370434 4.133248 2.419189 2.855184 14 C 3.922251 4.134047 6.402161 2.818224 5.018895 15 C 1.745965 4.153746 7.835824 3.016239 4.308507 16 C 5.231404 1.353049 3.587831 3.733784 3.362905 17 C 6.247538 3.614076 3.610181 2.745296 3.620835 18 C 2.535068 6.243935 9.959477 4.363639 5.646562 19 C 6.538401 2.333588 2.343382 4.863911 4.390939 20 C 7.394977 4.108410 2.353587 4.132987 4.593527 21 C 5.937453 3.555689 5.814135 4.190674 1.341071 22 C 1.716225 6.002635 10.141788 5.113021 5.860060 23 C 7.493171 3.588235 1.340296 4.989198 4.892307 24 C 3.982659 7.617091 11.111807 5.146904 6.593787 25 C 7.096653 5.170886 6.301265 4.036128 2.088695 26 C 4.708263 8.719829 12.419106 6.528645 7.775133 27 C 4.968183 8.013055 11.033574 4.830031 6.593950 28 C 6.082093 9.986483 13.516877 7.442367 8.778421 29 C 6.286812 9.373185 12.249907 6.000453 7.747489 30 C 6.761081 10.280939 13.441305 7.216819 8.767154 31 C 8.192485 11.673261 14.701652 8.444483 10.004245 32 H 2.777001 2.372491 6.073990 3.303616 4.076896 33 H 3.338472 3.901868 7.420360 2.565137 2.075203 34 H 3.336940 2.312703 6.391719 3.351554 2.059514 35 H 4.386438 4.980977 6.952685 2.527033 5.198400 36 H 4.789845 3.949313 5.472972 3.107535 5.152070 37 H 3.830200 4.650616 7.094713 3.845659 5.928533 38 H 5.213146 4.582598 6.355707 0.972386 2.491090 39 H 6.453404 4.491302 4.493918 2.326341 3.858579 40 H 6.945153 2.570810 2.607633 5.835572 5.078154 41 H 8.347633 5.191295 2.596876 4.752234 5.402235 42 H 5.814337 3.127749 5.824828 4.845489 2.128443 43 H 2.453393 6.810710 11.099974 6.152591 6.675055 44 H 8.044204 6.173547 6.755965 4.637672 3.129481 45 H 4.442693 8.712081 12.664281 7.040844 8.069430 46 H 4.894765 7.377726 10.103992 3.874545 5.876751 47 H 6.784173 10.854053 14.514229 8.489837 9.715255 48 H 7.107569 9.835880 12.359832 6.139561 8.008346 6 7 8 9 10 6 N 0.000000 7 N 5.126875 0.000000 8 N 6.973410 2.255306 0.000000 9 N 7.611105 10.680412 12.748132 0.000000 10 C 3.200156 2.981598 4.423332 10.324779 0.000000 11 C 2.490239 4.472453 5.863312 10.042296 1.558599 12 C 3.541205 2.429310 3.603095 10.334394 1.548934 13 C 4.650001 3.362066 4.201284 11.772523 1.536012 14 C 3.032892 5.406396 6.925542 10.122366 2.553259 15 C 1.296654 4.929668 6.483985 8.868019 2.546136 16 C 5.507923 4.198657 4.377095 12.877812 2.574837 17 C 5.473215 3.653243 4.519145 12.161082 2.547703 18 C 1.378991 6.022127 7.793584 6.865181 4.407843 19 C 6.840786 5.094328 4.849011 14.176858 3.864532 20 C 6.812754 4.642365 4.977048 13.517862 3.841982 21 C 6.040655 2.199888 1.322737 12.280409 3.533175 22 C 2.313651 6.499054 7.976486 7.768105 4.789626 23 C 7.379221 5.254935 5.111221 14.443801 4.328870 24 C 2.457147 6.729882 8.657600 5.389703 5.510385 25 C 6.436794 1.322013 1.355127 11.784860 4.084808 26 C 3.735490 7.964053 9.807248 4.831774 6.813818 27 C 2.838216 6.450227 8.552822 4.833434 5.537733 28 C 4.872698 8.807756 10.731120 3.509084 7.905290 29 C 4.220970 7.461052 9.593708 3.510731 6.830936 30 C 5.068041 8.584683 10.634884 2.595290 7.913991 31 C 6.469445 9.714051 11.779967 1.159790 9.234985 32 H 3.327489 4.962623 5.977133 10.938249 2.141369 33 H 2.951464 2.718517 4.199877 9.345353 2.163476 34 H 3.976294 3.304518 3.917400 10.975147 2.197464 35 H 2.803774 5.331232 7.108112 9.337709 2.827461 36 H 4.066482 5.510923 6.830773 11.083780 2.770462 37 H 3.275028 6.411617 7.883262 10.192389 3.500292 38 H 3.764298 1.996870 4.087490 9.635933 1.934686 39 H 5.242353 3.554714 4.842249 11.456427 2.710671 40 H 7.576863 5.913968 5.370740 15.019871 4.726424 41 H 7.552464 5.229938 5.584484 13.925204 4.710795 42 H 6.364375 3.227650 2.151829 12.875812 3.923154 43 H 3.355992 7.346589 8.722848 7.733448 5.805892 44 H 7.160213 2.101065 2.149709 11.985053 4.924148 45 H 4.091060 8.422509 10.118437 5.633873 7.122909 46 H 2.466976 5.636330 7.805911 5.652138 4.732963 47 H 5.836147 9.788825 11.652409 3.490275 8.894206 48 H 4.853321 7.544832 9.732542 3.492902 7.142969 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078682 0.000000 15 C 1.507282 2.896296 3.869159 2.494556 0.000000 16 C 3.170516 3.086916 1.393641 3.849601 4.491618 17 C 3.561989 3.642072 1.394810 3.622535 4.909165 18 C 3.672101 4.400807 5.887065 4.292281 2.217467 19 C 4.449648 4.387735 2.448794 4.871453 5.830566 20 C 4.739864 4.801620 2.438290 4.685714 6.164758 21 C 4.828279 2.528849 3.454656 6.032437 5.409213 22 C 3.915571 4.543230 6.178599 4.770857 2.436467 23 C 5.074370 5.076029 2.792961 5.197882 6.527208 24 C 4.939033 5.509455 7.016582 5.349876 3.585024 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159480 6.689233 8.322411 6.587512 4.722761 27 C 5.220296 5.693024 7.001626 5.434543 4.122912 28 C 7.352158 7.800715 9.418719 7.671506 5.972012 29 C 6.581482 6.961966 8.269251 6.702090 5.507725 30 C 7.534778 7.920603 9.396814 7.722632 6.301284 31 C 8.915413 9.243546 10.698132 9.036426 7.718568 32 H 1.093615 2.824086 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744585 1.089074 2.865164 4.224256 3.062779 35 H 2.166128 4.185470 3.545719 1.090457 2.752219 36 H 2.171153 4.246275 2.708458 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726577 38 H 3.223503 2.422061 2.716988 3.776152 3.753196 39 H 3.745534 3.883470 2.129416 3.619034 4.932959 40 H 5.164525 5.067020 3.424223 5.655733 6.474240 41 H 5.619639 5.710781 3.422446 5.384838 7.020062 42 H 4.984795 2.864844 3.749561 6.270972 5.561877 43 H 4.950746 5.414070 7.177974 5.814498 3.496236 44 H 6.468159 4.457167 4.879809 7.254312 7.021539 45 H 6.339671 6.909294 8.604571 6.862895 4.847295 46 H 4.573979 5.045093 6.138831 4.715866 3.720031 47 H 8.288868 8.727452 10.410878 8.628954 6.866784 48 H 7.047610 7.361047 8.504290 7.054867 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501176 4.154208 6.828260 4.223145 4.787211 22 C 6.651567 7.277225 1.367455 8.006409 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766026 1.475713 9.249693 9.138942 25 C 4.674009 4.182139 7.305856 5.286752 4.844214 26 C 9.119987 9.130662 2.510378 10.485497 10.497982 27 C 8.066256 7.523128 2.483067 9.373279 8.901618 28 C 10.307841 10.118170 3.780685 11.666199 11.498526 29 C 9.384157 8.687923 3.762728 10.673061 10.054905 30 C 10.427953 9.922266 4.269926 11.753228 11.299916 31 C 11.775219 11.141319 5.705402 13.085533 12.508581 32 H 2.753706 3.842845 4.310542 3.980996 4.812562 33 H 4.137416 4.473400 3.607803 5.461301 5.725705 34 H 2.924683 4.164681 4.682027 4.205561 5.163172 35 H 4.574997 3.832650 4.105482 5.597506 4.991562 36 H 3.392034 2.997359 5.355280 4.177814 3.849484 37 H 4.569216 4.624477 4.322841 5.536299 5.579585 38 H 3.998262 2.880394 4.907306 5.047638 4.194138 39 H 3.349862 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838669 2.163406 8.899500 3.399194 1.083096 42 H 3.400894 4.638285 7.077397 4.050051 5.152037 43 H 7.568293 8.314306 2.211831 8.912767 9.570701 44 H 5.558707 4.721632 8.034098 6.054346 5.274925 45 H 9.259389 9.532732 2.740654 10.625305 10.872731 46 H 7.287490 6.550996 2.670796 8.552457 7.921231 47 H 11.248256 11.153818 4.655688 12.614223 12.531878 48 H 9.708692 8.758020 4.630040 10.943827 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794287 8.840245 0.000000 24 C 7.829217 2.538727 9.780056 0.000000 25 C 2.089990 7.711107 5.337753 8.006569 0.000000 26 C 8.953563 3.033744 11.087587 1.400235 9.207897 27 C 7.896411 3.763312 9.716021 1.400044 7.711792 28 C 9.981696 4.413860 12.185009 2.421472 10.024032 29 C 9.041980 4.946628 10.945720 2.421407 8.664108 30 C 10.022762 5.209762 12.122477 2.794415 9.778614 31 C 11.253534 6.621346 13.393863 4.229914 10.857459 32 H 4.831875 4.222486 4.841596 5.693525 5.970052 33 H 3.241121 3.836217 6.112125 4.600642 3.883503 34 H 2.645704 4.503999 5.151884 5.938372 4.135604 35 H 6.340307 4.877268 5.743017 4.911806 6.511199 36 H 6.021310 5.792500 4.343445 6.409709 6.494501 37 H 6.910460 4.659524 5.958474 5.393213 7.551616 38 H 3.708022 5.652620 5.092811 5.579093 3.189904 39 H 4.607742 7.257097 3.370056 7.384759 4.200484 40 H 4.708898 8.511648 2.161045 9.969456 6.012561 41 H 5.595793 9.416793 2.143682 9.809146 5.324046 42 H 1.080353 6.922715 4.875022 8.198006 3.149384 43 H 7.616031 1.079835 9.810050 2.943344 8.514846 44 H 3.134032 8.550252 5.900659 8.599045 1.080329 45 H 9.170605 2.746973 11.342238 2.161770 9.649717 46 H 7.207655 4.023314 8.800267 2.145806 6.904704 47 H 10.881940 5.078146 13.181350 3.404476 10.986240 48 H 9.309398 5.884894 11.086374 3.404585 8.693245 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145132 8.074217 7.523547 8.389468 33 H 5.741833 4.806953 6.813672 6.043963 6.944207 34 H 7.004592 6.341841 8.210316 7.650841 8.496001 35 H 6.206978 4.750973 7.156705 5.931210 7.039615 36 H 7.668288 6.413828 8.735325 7.651699 8.729720 37 H 6.494823 5.649429 7.607951 6.896042 7.784627 38 H 6.938043 5.164303 7.776949 6.238450 7.474492 39 H 8.777686 6.964123 9.657512 8.036330 9.329508 40 H 11.147356 10.200538 12.376771 11.527534 12.552385 41 H 11.190844 9.444742 12.118789 10.519543 11.815033 42 H 9.254200 8.431598 10.364924 9.635168 10.538965 43 H 2.931807 4.299619 4.260700 5.300767 5.285360 44 H 9.803775 8.153977 10.512466 8.986909 10.140242 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257826 3.317155 0.000000 34 H 9.859887 2.596398 1.778836 0.000000 35 H 8.288846 3.058563 4.272296 4.725597 0.000000 36 H 10.016863 2.494693 4.740899 4.534355 1.776170 37 H 9.103483 2.476311 4.895684 4.856779 1.774557 38 H 8.640424 4.034845 2.565183 3.477635 3.474082 39 H 10.479687 4.295664 4.508392 4.620575 3.509669 40 H 13.911356 4.513898 6.141291 4.680245 6.475793 41 H 12.960239 5.787038 6.573648 6.163896 5.544908 42 H 11.818225 4.753982 3.635545 2.542193 6.738448 43 H 6.625751 5.158462 4.667469 5.278381 5.935425 44 H 11.123627 6.907358 4.773286 5.187206 7.119067 45 H 4.584179 6.831610 6.000123 7.059245 6.641249 46 H 4.599205 5.581960 4.260925 5.806697 3.945599 47 H 2.674588 8.949792 7.729720 9.069273 8.158022 48 H 2.675619 8.054471 6.493931 8.154158 6.175083 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974355 4.811594 0.000000 39 H 3.131711 4.675440 2.403590 0.000000 40 H 4.990420 6.194789 6.024040 4.948079 0.000000 41 H 4.508951 6.276573 4.742865 2.495744 4.297129 42 H 6.247720 7.042048 4.524317 5.262452 4.303721 43 H 6.831703 5.626768 6.640883 8.315182 9.350486 44 H 7.181752 8.308141 3.714359 4.576930 6.810715 45 H 7.950960 6.659786 7.492098 9.290215 11.199497 46 H 5.617971 5.090207 4.205210 5.936272 9.431933 47 H 9.705029 8.495815 8.823675 10.718792 13.287652 48 H 7.919681 7.341738 6.292717 8.001151 11.855525 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459964 7.592924 0.000000 44 H 5.556152 4.165024 9.356917 0.000000 45 H 11.634944 9.349104 2.297774 10.327168 0.000000 46 H 8.420657 7.811843 4.764479 7.317333 4.293870 47 H 13.172282 11.218691 4.718800 11.484630 2.456189 48 H 10.454775 9.996389 6.316743 8.892790 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7635052180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7213611395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000006 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000002777 -0.000001567 2 9 0.000000304 -0.000001807 -0.000000314 3 9 -0.000000173 0.000001465 0.000000077 4 8 -0.000000301 0.000001339 0.000000557 5 7 -0.000000075 -0.000000604 0.000002426 6 7 -0.000000256 -0.000000320 -0.000001251 7 7 -0.000000068 0.000000240 0.000003245 8 7 -0.000000040 -0.000000810 0.000004402 9 7 -0.000000249 0.000001566 -0.000000087 10 6 -0.000000048 0.000000183 -0.000000007 11 6 0.000000069 -0.000000351 -0.000001411 12 6 0.000000129 -0.000001068 0.000001179 13 6 -0.000000053 0.000000416 0.000000294 14 6 -0.000000148 0.000000998 -0.000002313 15 6 0.000000352 -0.000000791 -0.000001700 16 6 0.000000219 -0.000000439 -0.000000534 17 6 -0.000000266 0.000001786 0.000000309 18 6 0.000000201 -0.000001174 -0.000001306 19 6 -0.000000100 -0.000000247 -0.000000234 20 6 -0.000000121 0.000002211 0.000000303 21 6 0.000000312 -0.000001308 0.000003254 22 6 0.000000169 -0.000002478 -0.000001539 23 6 -0.000000259 0.000001059 0.000000235 24 6 0.000000080 -0.000000575 -0.000001025 25 6 0.000000224 0.000000541 0.000004000 26 6 0.000000053 -0.000001289 -0.000001295 27 6 -0.000000085 0.000000660 -0.000000409 28 6 0.000000193 -0.000000699 -0.000001223 29 6 -0.000000149 0.000001360 -0.000000322 30 6 -0.000000126 0.000000510 -0.000000493 31 6 -0.000000042 0.000001243 -0.000000268 32 1 0.000000065 -0.000001058 -0.000001742 33 1 0.000000121 -0.000001136 0.000001206 34 1 0.000000326 -0.000001999 0.000000753 35 1 -0.000000247 0.000001677 -0.000002120 36 1 -0.000000192 0.000001334 -0.000002430 37 1 -0.000000071 0.000000530 -0.000003466 38 1 -0.000000096 0.000001351 0.000001423 39 1 -0.000000409 0.000002593 0.000000491 40 1 0.000000140 -0.000000999 -0.000000367 41 1 -0.000000432 0.000003197 0.000000515 42 1 0.000000407 -0.000002303 0.000002636 43 1 0.000000423 -0.000003356 -0.000001621 44 1 -0.000000161 0.000001282 0.000004930 45 1 0.000000315 -0.000002266 -0.000001855 46 1 -0.000000240 0.000001325 -0.000000239 47 1 0.000000171 -0.000001319 -0.000001363 48 1 -0.000000299 0.000002304 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000057 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 95 101 102 120 144 162 163 164 DE= -1.93D-10 DEPred=-1.95D-10 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00291 0.00398 0.00442 0.00543 Eigenvalues --- 0.00675 0.00995 0.01162 0.01524 0.01725 Eigenvalues --- 0.01756 0.01876 0.01897 0.02057 0.02093 Eigenvalues --- 0.02110 0.02152 0.02181 0.02186 0.02197 Eigenvalues --- 0.02217 0.02222 0.02236 0.02263 0.02275 Eigenvalues --- 0.02282 0.02290 0.02338 0.02395 0.02494 Eigenvalues --- 0.02539 0.02777 0.02886 0.03932 0.04366 Eigenvalues --- 0.05005 0.05280 0.05580 0.05591 0.05651 Eigenvalues --- 0.05687 0.05989 0.06511 0.07084 0.07216 Eigenvalues --- 0.08057 0.08307 0.08548 0.09277 0.12337 Eigenvalues --- 0.13151 0.14337 0.14986 0.15468 0.15696 Eigenvalues --- 0.15931 0.15985 0.15989 0.16003 0.16008 Eigenvalues --- 0.16025 0.16064 0.16138 0.16408 0.16600 Eigenvalues --- 0.17684 0.19537 0.20580 0.21374 0.21847 Eigenvalues --- 0.22223 0.22665 0.22796 0.23244 0.23817 Eigenvalues --- 0.24215 0.24334 0.24435 0.24914 0.24998 Eigenvalues --- 0.25169 0.25535 0.25879 0.26533 0.27379 Eigenvalues --- 0.28061 0.29672 0.29809 0.31644 0.32441 Eigenvalues --- 0.32600 0.33442 0.33836 0.34319 0.34522 Eigenvalues --- 0.34586 0.34687 0.34701 0.34978 0.35315 Eigenvalues --- 0.35436 0.35511 0.35567 0.35609 0.35656 Eigenvalues --- 0.35709 0.35761 0.36027 0.36146 0.36328 Eigenvalues --- 0.37154 0.40005 0.42070 0.42649 0.42837 Eigenvalues --- 0.42944 0.43696 0.44418 0.45939 0.46110 Eigenvalues --- 0.46591 0.46760 0.47567 0.47726 0.47896 Eigenvalues --- 0.48347 0.49232 0.49407 0.50680 0.51096 Eigenvalues --- 0.52475 0.53669 0.55098 0.55844 0.61642 Eigenvalues --- 0.63478 0.66556 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.23475378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65607577D-03 Quartic linear search produced a step of -0.01641. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.923307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710376 2.595246 2 9 0 -3.549831 -0.978236 1.772330 3 9 0 -6.993189 -0.951988 -1.392022 4 8 0 -0.814881 0.230087 -1.271354 5 7 0 -2.110088 2.017347 0.699227 6 7 0 1.553244 -1.056717 0.251091 7 7 0 -1.842803 2.724432 -0.423199 8 7 0 -3.649900 3.570803 0.627735 9 7 0 8.624525 1.004066 -1.667001 10 6 0 -1.512280 -0.225106 -0.138768 11 6 0 -0.879978 -1.585529 0.283928 12 6 0 -1.358417 0.815100 0.998549 13 6 0 -2.998292 -0.432522 -0.467526 14 6 0 -0.817010 -2.562805 -0.894340 15 6 0 0.486857 -1.414915 0.895935 16 6 0 -3.943198 -0.794312 0.490856 17 6 0 -3.470598 -0.256784 -1.768118 18 6 0 2.655281 -0.988005 1.077173 19 6 0 -5.286951 -0.974737 0.214114 20 6 0 -4.810339 -0.427859 -2.099005 21 6 0 -3.193759 2.528164 1.301880 22 6 0 2.412471 -1.306175 2.384746 23 6 0 -5.696819 -0.783852 -1.096134 24 6 0 3.949626 -0.574729 0.501323 25 6 0 -2.793028 3.643549 -0.419570 26 6 0 5.148111 -0.723151 1.210029 27 6 0 3.983972 -0.018725 -0.783123 28 6 0 6.352223 -0.316826 0.657984 29 6 0 5.183006 0.389068 -1.346130 30 6 0 6.372908 0.242793 -0.624784 31 6 0 7.618182 0.663641 -1.201709 32 1 0 -1.534006 -2.002962 1.054636 33 1 0 -0.303010 1.077056 1.095196 34 1 0 -1.721723 0.427238 1.949156 35 1 0 -0.154824 -2.176458 -1.669803 36 1 0 -1.811707 -2.712819 -1.320753 37 1 0 -0.436265 -3.529577 -0.556740 38 1 0 -1.005254 1.178549 -1.369902 39 1 0 -2.756054 0.014971 -2.535251 40 1 0 -5.984593 -1.252067 0.993861 41 1 0 -5.164904 -0.289045 -3.112964 42 1 0 -3.601829 2.117723 2.214119 43 1 0 3.096828 -1.312831 3.220004 44 1 0 -2.862545 4.390559 -1.196908 45 1 0 5.149726 -1.170979 2.197642 46 1 0 3.056680 0.090764 -1.332866 47 1 0 7.276203 -0.436363 1.212098 48 1 0 5.201968 0.821356 -2.340117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603205 4.266615 6.291530 0.000000 5 N 5.071088 3.492553 6.085635 2.958893 0.000000 6 N 2.560267 5.325571 8.703580 3.095435 4.803197 7 N 5.961710 4.630772 6.401653 2.828029 1.353237 8 N 7.154739 4.691894 5.976005 4.775380 2.188460 9 N 9.349832 12.805213 15.742133 9.479344 11.038917 10 C 3.851545 2.893288 5.669158 1.405815 2.467429 11 C 2.835540 3.116450 6.370364 2.391568 3.829668 12 C 3.661434 2.935487 6.370878 2.406269 1.449137 13 C 5.012201 2.370434 4.133248 2.419189 2.855184 14 C 3.922253 4.134042 6.402156 2.818225 5.018895 15 C 1.745966 4.153747 7.835824 3.016238 4.308508 16 C 5.231403 1.353049 3.587831 3.733784 3.362906 17 C 6.247538 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243938 9.959477 4.363639 5.646567 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394977 4.108410 2.353587 4.132987 4.593527 21 C 5.937450 3.555692 5.814140 4.190675 1.341070 22 C 1.716224 6.002637 10.141788 5.113019 5.860061 23 C 7.493171 3.588235 1.340296 4.989198 4.892308 24 C 3.982659 7.617095 11.111808 5.146906 6.593797 25 C 7.096649 5.170887 6.301268 4.036128 2.088695 26 C 4.708263 8.719831 12.419106 6.528644 7.775133 27 C 4.968184 8.013063 11.033575 4.830037 6.593975 28 C 6.082093 9.986486 13.516877 7.442368 8.778426 29 C 6.286814 9.373194 12.249908 6.000459 7.747515 30 C 6.761082 10.280945 13.441306 7.216823 8.767170 31 C 8.192486 11.673268 14.701654 8.444487 10.004264 32 H 2.777001 2.372488 6.073990 3.303615 4.076895 33 H 3.338469 3.901869 7.420361 2.565136 2.075203 34 H 3.336938 2.312705 6.391721 3.351554 2.059514 35 H 4.386441 4.980972 6.952677 2.527032 5.198399 36 H 4.789845 3.949306 5.472966 3.107539 5.152070 37 H 3.830202 4.650613 7.094710 3.845659 5.928533 38 H 5.213143 4.582599 6.355709 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326341 3.858578 40 H 6.945153 2.570809 2.607633 5.835572 5.078156 41 H 8.347633 5.191295 2.596876 4.752234 5.402235 42 H 5.814334 3.127753 5.824835 4.845490 2.128443 43 H 2.453392 6.810711 11.099974 6.152589 6.675056 44 H 8.044201 6.173548 6.755968 4.637672 3.129481 45 H 4.442693 8.712080 12.664281 7.040842 8.069422 46 H 4.894767 7.377737 10.103994 3.874556 5.876786 47 H 6.784173 10.854055 14.514229 8.489836 9.715255 48 H 7.107571 9.835891 12.359833 6.139570 8.008381 6 7 8 9 10 6 N 0.000000 7 N 5.126880 0.000000 8 N 6.973415 2.255306 0.000000 9 N 7.611105 10.680433 12.748155 0.000000 10 C 3.200158 2.981597 4.423332 10.324785 0.000000 11 C 2.490239 4.472452 5.863312 10.042296 1.558599 12 C 3.541210 2.429310 3.603095 10.334409 1.548933 13 C 4.650002 3.362065 4.201286 11.772528 1.536012 14 C 3.032890 5.406395 6.925542 10.122360 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546136 16 C 5.507924 4.198657 4.377098 12.877817 2.574836 17 C 5.473215 3.653241 4.519146 12.161084 2.547703 18 C 1.378992 6.022131 7.793589 6.865181 4.407845 19 C 6.840787 5.094329 4.849016 14.176862 3.864532 20 C 6.812753 4.642363 4.977051 13.517862 3.841982 21 C 6.040660 2.199888 1.322737 12.280431 3.533176 22 C 2.313651 6.499054 7.976487 7.768107 4.789625 23 C 7.379220 5.254936 5.111226 14.443803 4.328870 24 C 2.457148 6.729892 8.657610 5.389704 5.510388 25 C 6.436798 1.322013 1.355127 11.784883 4.084808 26 C 3.735491 7.964053 9.807248 4.831774 6.813818 27 C 2.838214 6.450252 8.552849 4.833434 5.537741 28 C 4.872699 8.807761 10.731125 3.509084 7.905292 29 C 4.220969 7.461080 9.593738 3.510731 6.830944 30 C 5.068042 8.584700 10.634902 2.595290 7.913997 31 C 6.469445 9.714071 11.779988 1.159790 9.234991 32 H 3.327488 4.962621 5.977132 10.938249 2.141368 33 H 2.951471 2.718516 4.199876 9.345371 2.163476 34 H 3.976299 3.304518 3.917400 10.975161 2.197464 35 H 2.803774 5.331230 7.108111 9.337704 2.827460 36 H 4.066481 5.510923 6.830774 11.083775 2.770463 37 H 3.275023 6.411616 7.883263 10.192376 3.500292 38 H 3.764299 1.996869 4.087491 9.635941 1.934687 39 H 5.242353 3.554711 4.842250 11.456428 2.710671 40 H 7.576863 5.913970 5.370746 15.019875 4.726423 41 H 7.552463 5.229936 5.584487 13.925203 4.710794 42 H 6.364380 3.227649 2.151829 12.875833 3.923154 43 H 3.355993 7.346589 8.722848 7.733451 5.805891 44 H 7.160217 2.101066 2.149709 11.985078 4.924148 45 H 4.091063 8.422500 10.118425 5.633873 7.122908 46 H 2.466972 5.636367 7.805950 5.652138 4.732974 47 H 5.836148 9.788825 11.652407 3.490275 8.894207 48 H 4.853319 7.544870 9.732583 3.492902 7.142979 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849596 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400812 5.887066 4.292280 2.217467 19 C 4.449646 4.387737 2.448794 4.871448 5.830566 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828279 2.528849 3.454659 6.032437 5.409215 22 C 3.915571 4.543231 6.178599 4.770857 2.436467 23 C 5.074369 5.076030 2.792961 5.197878 6.527207 24 C 4.939033 5.509463 7.016585 5.349873 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159481 6.689234 8.322412 6.587516 4.722762 27 C 5.220294 5.693043 7.001631 5.434532 4.122910 28 C 7.352159 7.800719 9.418720 7.671508 5.972013 29 C 6.581481 6.961986 8.269256 6.702079 5.507724 30 C 7.534778 7.920615 9.396817 7.722627 6.301284 31 C 8.915413 9.243560 10.698136 9.036420 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062781 35 H 2.166128 4.185470 3.545714 1.090457 2.752220 36 H 2.171153 4.246275 2.708456 1.092591 3.446979 37 H 2.164008 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776153 3.753195 39 H 3.745535 3.883470 2.129417 3.619035 4.932959 40 H 5.164523 5.067021 3.424223 5.655727 6.474239 41 H 5.619638 5.710781 3.422445 5.384836 7.020061 42 H 4.984795 2.864844 3.749564 6.270971 5.561879 43 H 4.950746 5.414071 7.177974 5.814498 3.496235 44 H 6.468158 4.457167 4.879809 7.254312 7.021539 45 H 6.339675 6.909288 8.604571 6.862906 4.847297 46 H 4.573976 5.045121 6.138838 4.715847 3.720029 47 H 8.288870 8.727453 10.410879 8.628959 6.866785 48 H 7.047607 7.361072 8.504297 7.054851 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793876 0.000000 19 C 1.383767 2.782775 7.988998 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501180 4.154210 6.828266 4.223151 4.787215 22 C 6.651568 7.277224 1.367455 8.006409 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895885 7.766027 1.475713 9.249695 9.138942 25 C 4.674011 4.182139 7.305861 5.286755 4.844215 26 C 9.119988 9.130663 2.510378 10.485498 10.497982 27 C 8.066262 7.523130 2.483067 9.373284 8.901619 28 C 10.307843 10.118171 3.780685 11.666201 11.498526 29 C 9.384163 8.687926 3.762728 10.673065 10.054906 30 C 10.427957 9.922268 4.269927 11.753232 11.299917 31 C 11.775224 11.141321 5.705403 13.085537 12.508582 32 H 2.753705 3.842846 4.310542 3.980995 4.812563 33 H 4.137416 4.473399 3.607810 5.461303 5.725705 34 H 2.924684 4.164682 4.682032 4.205563 5.163173 35 H 4.574992 3.832645 4.105483 5.597499 4.991555 36 H 3.392028 2.997359 5.355280 4.177806 3.849482 37 H 4.569213 4.624477 4.322837 5.536296 5.579584 38 H 3.998264 2.880395 4.907306 5.047641 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638288 7.077402 4.050057 5.152041 43 H 7.568294 8.314305 2.211831 8.912767 9.570701 44 H 5.558709 4.721632 8.034102 6.054348 5.274925 45 H 9.259388 9.532732 2.740654 10.625306 10.872732 46 H 7.287497 6.550999 2.670796 8.552463 7.921233 47 H 11.248257 11.153818 4.655688 12.614224 12.531878 48 H 9.708700 8.758023 4.630040 10.943833 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794291 8.840245 0.000000 24 C 7.829227 2.538728 9.780057 0.000000 25 C 2.089991 7.711107 5.337755 8.006579 0.000000 26 C 8.953563 3.033744 11.087587 1.400236 9.207896 27 C 7.896436 3.763314 9.716023 1.400044 7.711819 28 C 9.981701 4.413860 12.185010 2.421472 10.024037 29 C 9.042007 4.946630 10.945723 2.421408 8.664138 30 C 10.022779 5.209763 12.122479 2.794415 9.778632 31 C 11.253554 6.621348 13.393866 4.229915 10.857481 32 H 4.831875 4.222486 4.841596 5.693525 5.970051 33 H 3.241120 3.836218 6.112126 4.600652 3.883502 34 H 2.645704 4.504000 5.151886 5.938380 4.135604 35 H 6.340307 4.877270 5.743009 4.911806 6.511197 36 H 6.021310 5.792500 4.343439 6.409708 6.494501 37 H 6.910461 4.659523 5.958471 5.393206 7.551615 38 H 3.708023 5.652617 5.092814 5.579096 3.189905 39 H 4.607743 7.257096 3.370056 7.384759 4.200483 40 H 4.708904 8.511649 2.161045 9.969458 6.012565 41 H 5.595795 9.416792 2.143682 9.809146 5.324046 42 H 1.080353 6.922716 4.875028 8.198015 3.149385 43 H 7.616031 1.079835 9.810050 2.943345 8.514846 44 H 3.134033 8.550252 5.900661 8.599055 1.080329 45 H 9.170594 2.746971 11.342239 2.161771 9.649706 46 H 7.207691 4.023317 8.800270 2.145806 6.904744 47 H 10.881939 5.078145 13.181350 3.404476 10.986238 48 H 9.309435 5.884897 11.086377 3.404585 8.693287 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074218 7.523545 8.389467 33 H 5.741834 4.806978 6.813677 6.043987 6.944222 34 H 7.004593 6.341859 8.210320 7.650859 8.496013 35 H 6.206984 4.750962 7.156709 5.931199 7.039611 36 H 7.668292 6.413819 8.735327 7.651690 8.729716 37 H 6.494826 5.649409 7.607950 6.896022 7.784616 38 H 6.938041 5.164315 7.776949 6.238462 7.474498 39 H 8.777686 6.964124 9.657512 8.036332 9.329509 40 H 11.147357 10.200543 12.376773 11.527539 12.552389 41 H 11.190844 9.444742 12.118788 10.519542 11.815033 42 H 9.254200 8.431622 10.364928 9.635193 10.538981 43 H 2.931805 4.299623 4.260700 5.300772 5.285363 44 H 9.803774 8.154005 10.512471 8.986940 10.140261 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257843 3.317154 0.000000 34 H 9.859901 2.596396 1.778836 0.000000 35 H 8.288841 3.058563 4.272298 4.725597 0.000000 36 H 10.016859 2.494692 4.740900 4.534354 1.776170 37 H 9.103471 2.476312 4.895684 4.856779 1.774556 38 H 8.640432 4.034845 2.565181 3.477635 3.474082 39 H 10.479688 4.295666 4.508391 4.620575 3.509666 40 H 13.911360 4.513896 6.141292 4.680247 6.475786 41 H 12.960238 5.787039 6.573648 6.163897 5.544902 42 H 11.818243 4.753981 3.635544 2.542193 6.738448 43 H 6.625754 5.158461 4.667469 5.278382 5.935427 44 H 11.123649 6.907357 4.773286 5.187207 7.119065 45 H 4.584178 6.831613 6.000116 7.059238 6.641263 46 H 4.599205 5.581958 4.260960 5.806722 3.945577 47 H 2.674588 8.949794 7.729720 9.069274 8.158030 48 H 2.675619 8.054469 6.493962 8.154182 6.175065 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131715 4.675441 2.403591 0.000000 40 H 4.990412 6.194785 6.024042 4.948079 0.000000 41 H 4.508950 6.276572 4.742866 2.495744 4.297129 42 H 6.247719 7.042049 4.524318 5.262453 4.303728 43 H 6.831702 5.626767 6.640880 8.315181 9.350487 44 H 7.181753 8.308141 3.714359 4.576928 6.810718 45 H 7.950970 6.659798 7.492092 9.290216 11.199496 46 H 5.617955 5.090178 4.205230 5.936274 9.431939 47 H 9.705035 8.495818 8.823673 10.718792 13.287652 48 H 7.919668 7.341712 6.292735 8.001153 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050913 0.000000 43 H 10.459963 7.592925 0.000000 44 H 5.556152 4.165025 9.356917 0.000000 45 H 11.634944 9.349093 2.297768 10.327157 0.000000 46 H 8.420656 7.811877 4.764484 7.317373 4.293870 47 H 13.172281 11.218689 4.718798 11.484628 2.456189 48 H 10.454774 9.996423 6.316749 8.892834 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631281468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209840809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002664 -0.000001673 2 9 0.000000270 -0.000001804 -0.000000387 3 9 -0.000000079 0.000001460 0.000000112 4 8 -0.000000190 0.000001285 0.000000451 5 7 0.000000334 -0.000000884 0.000002410 6 7 0.000000167 -0.000000274 -0.000001288 7 7 -0.000000104 0.000000398 0.000003126 8 7 0.000000063 -0.000000628 0.000004133 9 7 -0.000000190 0.000001625 -0.000000078 10 6 0.000000081 0.000000188 -0.000000045 11 6 0.000000022 -0.000000386 -0.000001458 12 6 0.000000122 -0.000001021 0.000001161 13 6 0.000000007 0.000000468 0.000000214 14 6 -0.000000125 0.000000902 -0.000002381 15 6 -0.000000036 -0.000000953 -0.000001422 16 6 -0.000000069 -0.000000523 -0.000000174 17 6 -0.000000315 0.000001808 0.000000182 18 6 0.000000246 -0.000001143 -0.000001136 19 6 0.000000083 -0.000000199 -0.000000159 20 6 -0.000000277 0.000002161 0.000000334 21 6 0.000000113 -0.000001109 0.000003078 22 6 0.000000301 -0.000002469 -0.000001689 23 6 -0.000000302 0.000001122 0.000000068 24 6 0.000000028 -0.000000578 -0.000001064 25 6 -0.000000057 0.000000497 0.000004344 26 6 0.000000074 -0.000001343 -0.000001387 27 6 -0.000000101 0.000000735 -0.000000365 28 6 0.000000143 -0.000000806 -0.000001054 29 6 -0.000000290 0.000001376 -0.000000273 30 6 -0.000000128 0.000000544 -0.000000494 31 6 -0.000000068 0.000001194 -0.000000340 32 1 0.000000088 -0.000001072 -0.000001727 33 1 0.000000189 -0.000001152 0.000001232 34 1 0.000000274 -0.000002042 0.000000812 35 1 -0.000000229 0.000001701 -0.000002126 36 1 -0.000000201 0.000001334 -0.000002434 37 1 -0.000000094 0.000000549 -0.000003443 38 1 -0.000000186 0.000001336 0.000001473 39 1 -0.000000332 0.000002590 0.000000478 40 1 0.000000135 -0.000000989 -0.000000373 41 1 -0.000000422 0.000003193 0.000000522 42 1 0.000000339 -0.000002330 0.000002789 43 1 0.000000395 -0.000003341 -0.000001714 44 1 -0.000000126 0.000001190 0.000004999 45 1 0.000000316 -0.000002314 -0.000001844 46 1 -0.000000181 0.000001343 -0.000000226 47 1 0.000000184 -0.000001329 -0.000001379 48 1 -0.000000298 0.000002357 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004999 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000046 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 95 101 102 120 162 163 165 DE= -1.64D-11 DEPred=-4.92D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00274 0.00318 0.00433 0.00461 0.00589 Eigenvalues --- 0.00694 0.00998 0.01155 0.01525 0.01714 Eigenvalues --- 0.01752 0.01863 0.01891 0.02053 0.02093 Eigenvalues --- 0.02109 0.02152 0.02182 0.02186 0.02196 Eigenvalues --- 0.02217 0.02224 0.02236 0.02263 0.02276 Eigenvalues --- 0.02283 0.02296 0.02341 0.02382 0.02496 Eigenvalues --- 0.02538 0.02785 0.02852 0.03934 0.04408 Eigenvalues --- 0.05009 0.05275 0.05568 0.05588 0.05648 Eigenvalues --- 0.05687 0.05990 0.06502 0.07088 0.07287 Eigenvalues --- 0.08131 0.08288 0.08570 0.09274 0.12331 Eigenvalues --- 0.13236 0.14200 0.14949 0.15473 0.15680 Eigenvalues --- 0.15934 0.15984 0.15990 0.16003 0.16007 Eigenvalues --- 0.16028 0.16068 0.16132 0.16400 0.16665 Eigenvalues --- 0.17749 0.19441 0.20418 0.21423 0.21845 Eigenvalues --- 0.22266 0.22667 0.22816 0.23256 0.23845 Eigenvalues --- 0.24219 0.24340 0.24461 0.24931 0.25005 Eigenvalues --- 0.25174 0.25530 0.25862 0.26641 0.27348 Eigenvalues --- 0.27974 0.29671 0.29765 0.31718 0.32429 Eigenvalues --- 0.32634 0.33419 0.33813 0.34356 0.34525 Eigenvalues --- 0.34592 0.34689 0.34742 0.35020 0.35329 Eigenvalues --- 0.35443 0.35509 0.35586 0.35619 0.35650 Eigenvalues --- 0.35711 0.35763 0.36024 0.36132 0.36381 Eigenvalues --- 0.37158 0.40051 0.42111 0.42681 0.42776 Eigenvalues --- 0.43130 0.43746 0.44350 0.45930 0.46216 Eigenvalues --- 0.46582 0.46710 0.47584 0.47723 0.47887 Eigenvalues --- 0.48388 0.49207 0.49362 0.50614 0.51197 Eigenvalues --- 0.52516 0.53691 0.55064 0.55978 0.61841 Eigenvalues --- 0.63598 0.66494 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.51225177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74303366D-03 Skip linear search -- no minimum in search direction. 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 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D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.470332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710379 2.595249 2 9 0 -3.549830 -0.978224 1.772335 3 9 0 -6.993189 -0.951996 -1.392015 4 8 0 -0.814881 0.230080 -1.271357 5 7 0 -2.110083 2.017351 0.699216 6 7 0 1.553243 -1.056714 0.251095 7 7 0 -1.842796 2.724432 -0.423212 8 7 0 -3.649896 3.570806 0.627715 9 7 0 8.624521 1.004075 -1.666998 10 6 0 -1.512280 -0.225107 -0.138769 11 6 0 -0.879979 -1.585528 0.283933 12 6 0 -1.358414 0.815104 0.998544 13 6 0 -2.998292 -0.432523 -0.467525 14 6 0 -0.817010 -2.562810 -0.894331 15 6 0 0.486856 -1.414914 0.895940 16 6 0 -3.943198 -0.794308 0.490860 17 6 0 -3.470599 -0.256793 -1.768117 18 6 0 2.655280 -0.988005 1.077176 19 6 0 -5.286951 -0.974735 0.214120 20 6 0 -4.810340 -0.427870 -2.099003 21 6 0 -3.193757 2.528170 1.301865 22 6 0 2.412473 -1.306179 2.384748 23 6 0 -5.696820 -0.783858 -1.096129 24 6 0 3.949625 -0.574727 0.501326 25 6 0 -2.793022 3.643549 -0.419588 26 6 0 5.148115 -0.723189 1.210014 27 6 0 3.983963 -0.018681 -0.783102 28 6 0 6.352226 -0.316862 0.657969 29 6 0 5.182996 0.389115 -1.346109 30 6 0 6.372905 0.242799 -0.624781 31 6 0 7.618178 0.663649 -1.201705 32 1 0 -1.534008 -2.002957 1.054642 33 1 0 -0.303007 1.077059 1.095188 34 1 0 -1.721719 0.427246 1.949153 35 1 0 -0.154824 -2.176466 -1.669794 36 1 0 -1.811707 -2.712826 -1.320744 37 1 0 -0.436266 -3.529581 -0.556726 38 1 0 -1.005254 1.178542 -1.369909 39 1 0 -2.756055 0.014958 -2.535252 40 1 0 -5.984592 -1.252060 0.993869 41 1 0 -5.164905 -0.289062 -3.112962 42 1 0 -3.601828 2.117731 2.214104 43 1 0 3.096831 -1.312836 3.220004 44 1 0 -2.862537 4.390555 -1.196929 45 1 0 5.149734 -1.171052 2.197611 46 1 0 3.056667 0.090838 -1.332831 47 1 0 7.276211 -0.436431 1.212068 48 1 0 5.201953 0.821437 -2.340081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603211 4.266615 6.291530 0.000000 5 N 5.071096 3.492552 6.085638 2.958892 0.000000 6 N 2.560267 5.325569 8.703578 3.095434 4.803191 7 N 5.961718 4.630772 6.401660 2.828029 1.353237 8 N 7.154749 4.691891 5.976007 4.775378 2.188461 9 N 9.349831 12.805208 15.742131 9.479342 11.038905 10 C 3.851550 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370362 2.391568 3.829667 12 C 3.661442 2.935487 6.370879 2.406269 1.449137 13 C 5.012204 2.370433 4.133248 2.419188 2.855185 14 C 3.922249 4.134045 6.402156 2.818224 5.018895 15 C 1.745966 4.153746 7.835822 3.016240 4.308507 16 C 5.231406 1.353049 3.587831 3.733784 3.362907 17 C 6.247540 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243936 9.959476 4.363641 5.646566 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394978 4.108410 2.353587 4.132987 4.593530 21 C 5.937460 3.555689 5.814141 4.190673 1.341071 22 C 1.716224 6.002638 10.141788 5.113024 5.860066 23 C 7.493172 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617092 11.111807 5.146906 6.593791 25 C 7.096658 5.170886 6.301274 4.036127 2.088695 26 C 4.708264 8.719834 12.419105 6.528649 7.775147 27 C 4.968182 8.013053 11.033572 4.830029 6.593943 28 C 6.082094 9.986488 13.516876 7.442371 8.778436 29 C 6.286812 9.373184 12.249905 6.000452 7.747484 30 C 6.761081 10.280941 13.441304 7.216820 8.767159 31 C 8.192485 11.673263 14.701652 8.444485 10.004252 32 H 2.777002 2.372489 6.073986 3.303615 4.076894 33 H 3.338478 3.901868 7.420363 2.565137 2.075203 34 H 3.336945 2.312704 6.391722 3.351554 2.059515 35 H 4.386437 4.980975 6.952678 2.527032 5.198398 36 H 4.789842 3.949311 5.472966 3.107539 5.152071 37 H 3.830194 4.650616 7.094709 3.845659 5.928533 38 H 5.213149 4.582598 6.355710 0.972386 2.491089 39 H 6.453406 4.491302 4.493918 2.326341 3.858580 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752233 5.402239 42 H 5.814343 3.127747 5.824831 4.845487 2.128442 43 H 2.453393 6.810713 11.099974 6.152594 6.675063 44 H 8.044210 6.173547 6.755975 4.637671 3.129481 45 H 4.442695 8.712088 12.664280 7.040849 8.069452 46 H 4.894763 7.377720 10.103990 3.874539 5.876731 47 H 6.784174 10.854060 14.514229 8.489842 9.715275 48 H 7.107569 9.835876 12.359830 6.139558 8.008334 6 7 8 9 10 6 N 0.000000 7 N 5.126874 0.000000 8 N 6.973410 2.255307 0.000000 9 N 7.611104 10.680420 12.748142 0.000000 10 C 3.200155 2.981598 4.423331 10.324781 0.000000 11 C 2.490239 4.472452 5.863311 10.042295 1.558598 12 C 3.541205 2.429310 3.603095 10.334400 1.548933 13 C 4.650000 3.362068 4.201283 11.772525 1.536012 14 C 3.032891 5.406396 6.925541 10.122361 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546136 16 C 5.507922 4.198659 4.377096 12.877814 2.574837 17 C 5.473214 3.653246 4.519145 12.161083 2.547703 18 C 1.378992 6.022130 7.793589 6.865181 4.407845 19 C 6.840785 5.094333 4.849015 14.176859 3.864533 20 C 6.812752 4.642370 4.977050 13.517861 3.841982 21 C 6.040655 2.199887 1.322737 12.280419 3.533174 22 C 2.313651 6.499060 7.976494 7.768106 4.789628 23 C 7.379219 5.254942 5.111226 14.443802 4.328870 24 C 2.457147 6.729886 8.657606 5.389703 5.510386 25 C 6.436793 1.322013 1.355127 11.784869 4.084808 26 C 3.735488 7.964067 9.807266 4.831774 6.813822 27 C 2.838217 6.450218 8.552814 4.833434 5.537731 28 C 4.872697 8.807771 10.731139 3.509084 7.905294 29 C 4.220971 7.461046 9.593703 3.510732 6.830934 30 C 5.068041 8.584688 10.634892 2.595290 7.913993 31 C 6.469445 9.714057 11.779976 1.159791 9.234987 32 H 3.327489 4.962622 5.977130 10.938249 2.141368 33 H 2.951465 2.718516 4.199878 9.345360 2.163476 34 H 3.976294 3.304518 3.917401 10.975152 2.197464 35 H 2.803775 5.331230 7.108109 9.337706 2.827460 36 H 4.066482 5.510926 6.830773 11.083777 2.770464 37 H 3.275025 6.411616 7.883261 10.192379 3.500292 38 H 3.764297 1.996869 4.087488 9.635936 1.934686 39 H 5.242352 3.554715 4.842248 11.456427 2.710671 40 H 7.576862 5.913974 5.370746 15.019872 4.726424 41 H 7.552462 5.229943 5.584487 13.925203 4.710794 42 H 6.364374 3.227649 2.151829 12.875822 3.923151 43 H 3.355992 7.346596 8.722858 7.733449 5.805895 44 H 7.160212 2.101066 2.149709 11.985062 4.924148 45 H 4.091057 8.422529 10.118463 5.633873 7.122915 46 H 2.466978 5.636307 7.805889 5.652138 4.732957 47 H 5.836145 9.788845 11.652435 3.490275 8.894211 48 H 4.853322 7.544818 9.732527 3.492902 7.142966 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849598 4.491617 17 C 3.561988 3.642073 1.394810 3.622533 4.909164 18 C 3.672101 4.400811 5.887066 4.292279 2.217467 19 C 4.449645 4.387738 2.448794 4.871449 5.830564 20 C 4.739862 4.801622 2.438290 4.685710 6.164756 21 C 4.828278 2.528849 3.454656 6.032435 5.409214 22 C 3.915571 4.543236 6.178601 4.770853 2.436467 23 C 5.074368 5.076031 2.792961 5.197878 6.527206 24 C 4.939033 5.509459 7.016583 5.349873 3.585024 25 C 5.612301 3.474089 4.081519 6.530612 6.170596 26 C 6.159478 6.689245 8.322414 6.587503 4.722760 27 C 5.220297 5.693018 7.001624 5.434548 4.122912 28 C 7.352157 7.800726 9.418721 7.671498 5.972011 29 C 6.581483 6.961962 8.269249 6.702093 5.507725 30 C 7.534777 7.920607 9.396815 7.722628 6.301283 31 C 8.915413 9.243551 10.698133 9.036422 7.718567 32 H 1.093615 2.824084 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744585 1.089074 2.865165 4.224256 3.062779 35 H 2.166127 4.185469 3.545716 1.090457 2.752219 36 H 2.171153 4.246277 2.708459 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726574 38 H 3.223503 2.422061 2.716989 3.776153 3.753196 39 H 3.745534 3.883471 2.129417 3.619034 4.932959 40 H 5.164522 5.067022 3.424223 5.655729 6.474238 41 H 5.619637 5.710782 3.422446 5.384835 7.020060 42 H 4.984792 2.864843 3.749558 6.270969 5.561877 43 H 4.950746 5.414077 7.177976 5.814494 3.496236 44 H 6.468158 4.457167 4.879810 7.254312 7.021539 45 H 6.339668 6.909311 8.604575 6.862882 4.847293 46 H 4.573982 5.045078 6.138827 4.715878 3.720031 47 H 8.288866 8.727468 10.410882 8.628942 6.866783 48 H 7.047611 7.361038 8.504288 7.054874 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501178 4.154208 6.828265 4.223149 4.787214 22 C 6.651569 7.277226 1.367455 8.006410 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766026 1.475713 9.249693 9.138941 25 C 4.674012 4.182141 7.305860 5.286758 4.844219 26 C 9.119990 9.130663 2.510378 10.485498 10.497982 27 C 8.066254 7.523127 2.483067 9.373277 8.901617 28 C 10.307844 10.118171 3.780685 11.666201 11.498526 29 C 9.384155 8.687922 3.762728 10.673059 10.054903 30 C 10.427954 9.922266 4.269926 11.753228 11.299915 31 C 11.775221 11.141319 5.705402 13.085534 12.508581 32 H 2.753703 3.842843 4.310542 3.980992 4.812559 33 H 4.137417 4.473401 3.607808 5.461303 5.725707 34 H 2.924684 4.164683 4.682030 4.205563 5.163174 35 H 4.574994 3.832646 4.105481 5.597501 4.991556 36 H 3.392031 2.997359 5.355278 4.177809 3.849482 37 H 4.569215 4.624476 4.322835 5.536297 5.579583 38 H 3.998264 2.880396 4.907307 5.047641 4.194141 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400893 4.638283 7.077401 4.050052 5.152037 43 H 7.568296 8.314307 2.211831 8.912768 9.570702 44 H 5.558710 4.721635 8.034101 6.054352 5.274931 45 H 9.259393 9.532734 2.740654 10.625308 10.872731 46 H 7.287485 6.550994 2.670795 8.552453 7.921229 47 H 11.248260 11.153820 4.655688 12.614226 12.531878 48 H 9.708689 8.758018 4.630040 10.943824 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877839 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829223 2.538727 9.780056 0.000000 25 C 2.089990 7.711114 5.337760 8.006573 0.000000 26 C 8.953580 3.033746 11.087587 1.400235 9.207913 27 C 7.896404 3.763310 9.716020 1.400044 7.711783 28 C 9.981713 4.413861 12.185010 2.421472 10.024048 29 C 9.041975 4.946627 10.945719 2.421408 8.664101 30 C 10.022769 5.209762 12.122477 2.794415 9.778620 31 C 11.253543 6.621347 13.393864 4.229914 10.857467 32 H 4.831873 4.222486 4.841593 5.693525 5.970050 33 H 3.241122 3.836224 6.112127 4.600646 3.883502 34 H 2.645705 4.504004 5.151887 5.938375 4.135605 35 H 6.340305 4.877266 5.743011 4.911805 6.511196 36 H 6.021310 5.792497 4.343440 6.409707 6.494503 37 H 6.910460 4.659516 5.958471 5.393206 7.551615 38 H 3.708021 5.652623 5.092815 5.579095 3.189903 39 H 4.607742 7.257098 3.370057 7.384760 4.200485 40 H 4.708903 8.511649 2.161045 9.969456 6.012568 41 H 5.595795 9.416793 2.143682 9.809146 5.324052 42 H 1.080353 6.922723 4.875024 8.198010 3.149385 43 H 7.616040 1.079835 9.810052 2.943344 8.514854 44 H 3.134032 8.550258 5.900667 8.599049 1.080329 45 H 9.170629 2.746977 11.342239 2.161770 9.649740 46 H 7.207635 4.023311 8.800264 2.145806 6.904681 47 H 10.881964 5.078149 13.181351 3.404476 10.986263 48 H 9.309385 5.884893 11.086372 3.404585 8.693229 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145133 8.074216 7.523547 8.389467 33 H 5.741847 4.806946 6.813685 6.043958 6.944212 34 H 7.004602 6.341836 8.210326 7.650837 8.496005 35 H 6.206970 4.750980 7.156697 5.931214 7.039612 36 H 7.668280 6.413834 8.735317 7.651703 8.729717 37 H 6.494807 5.649432 7.607935 6.896043 7.784619 38 H 6.938050 5.164298 7.776956 6.238446 7.474494 39 H 8.777687 6.964122 9.657513 8.036329 9.329508 40 H 11.147358 10.200536 12.376774 11.527532 12.552385 41 H 11.190843 9.444741 12.118788 10.519542 11.815032 42 H 9.254217 8.431591 10.364941 9.635163 10.538972 43 H 2.931810 4.299617 4.260703 5.300766 5.285361 44 H 9.803791 8.153967 10.512483 8.986901 10.140248 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257832 3.317154 0.000000 34 H 9.859892 2.596396 1.778836 0.000000 35 H 8.288843 3.058563 4.272296 4.725596 0.000000 36 H 10.016860 2.494693 4.740900 4.534355 1.776170 37 H 9.103474 2.476313 4.895682 4.856778 1.774557 38 H 8.640427 4.034845 2.565181 3.477635 3.474081 39 H 10.479688 4.295663 4.508392 4.620576 3.509666 40 H 13.911357 4.513894 6.141293 4.680248 6.475788 41 H 12.960238 5.787035 6.573650 6.163898 5.544902 42 H 11.818233 4.753978 3.635546 2.542193 6.738444 43 H 6.625752 5.158462 4.667477 5.278388 5.935423 44 H 11.123634 6.907356 4.773286 5.187207 7.119064 45 H 4.584179 6.831607 6.000144 7.059261 6.641237 46 H 4.599205 5.581962 4.260905 5.806683 3.945616 47 H 2.674587 8.949791 7.729739 9.069288 8.158011 48 H 2.675619 8.054472 6.493921 8.154150 6.175092 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131713 4.675440 2.403592 0.000000 40 H 4.990415 6.194786 6.024042 4.948079 0.000000 41 H 4.508948 6.276570 4.742868 2.495744 4.297129 42 H 6.247717 7.042046 4.524315 5.262449 4.303723 43 H 6.831699 5.626759 6.640886 8.315184 9.350488 44 H 7.181755 8.308141 3.714357 4.576931 6.810722 45 H 7.950947 6.659762 7.492108 9.290216 11.199500 46 H 5.617984 5.090221 4.205196 5.936271 9.431929 47 H 9.705018 8.495794 8.823685 10.718793 13.287655 48 H 7.919690 7.341745 6.292708 8.001150 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459965 7.592934 0.000000 44 H 5.556159 4.165025 9.356925 0.000000 45 H 11.634942 9.349129 2.297782 10.327191 0.000000 46 H 8.420655 7.811824 4.764475 7.317309 4.293870 47 H 13.172281 11.218714 4.718805 11.484654 2.456190 48 H 10.454774 9.996377 6.316741 8.892773 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632347926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210907187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000277 -0.000002673 -0.000001820 2 9 0.000000238 -0.000001837 -0.000000390 3 9 -0.000000338 0.000001445 0.000000054 4 8 -0.000000183 0.000001323 0.000000463 5 7 -0.000000225 -0.000000452 0.000002456 6 7 -0.000000278 -0.000000400 -0.000001081 7 7 0.000000011 0.000000362 0.000003227 8 7 0.000000110 -0.000000636 0.000004452 9 7 -0.000000229 0.000001613 -0.000000075 10 6 -0.000000140 0.000000049 0.000000188 11 6 0.000000070 -0.000000260 -0.000001354 12 6 0.000000169 -0.000001038 0.000001062 13 6 -0.000000154 0.000000443 -0.000000010 14 6 -0.000000162 0.000000925 -0.000002405 15 6 0.000000363 -0.000000916 -0.000001553 16 6 0.000000262 -0.000000438 -0.000000345 17 6 -0.000000135 0.000001823 0.000000495 18 6 0.000000083 -0.000001126 -0.000001453 19 6 -0.000000075 -0.000000228 -0.000000204 20 6 -0.000000297 0.000002166 0.000000293 21 6 0.000000395 -0.000001664 0.000003200 22 6 0.000000322 -0.000002487 -0.000001394 23 6 0.000000008 0.000001131 0.000000173 24 6 0.000000135 -0.000000555 -0.000001029 25 6 0.000000127 0.000000355 0.000003960 26 6 0.000000305 -0.000001197 -0.000001315 27 6 -0.000000087 0.000000730 -0.000000619 28 6 0.000000038 -0.000000518 -0.000001307 29 6 0.000000099 0.000001164 -0.000000146 30 6 -0.000000003 0.000000588 -0.000000589 31 6 -0.000000426 0.000001060 -0.000000144 32 1 0.000000186 -0.000001115 -0.000001758 33 1 0.000000121 -0.000001134 0.000001241 34 1 0.000000286 -0.000001961 0.000000717 35 1 -0.000000267 0.000001658 -0.000002086 36 1 -0.000000197 0.000001339 -0.000002433 37 1 -0.000000097 0.000000541 -0.000003481 38 1 -0.000000133 0.000001423 0.000001399 39 1 -0.000000384 0.000002595 0.000000502 40 1 0.000000143 -0.000001014 -0.000000342 41 1 -0.000000442 0.000003212 0.000000507 42 1 0.000000307 -0.000002194 0.000002709 43 1 0.000000503 -0.000003327 -0.000001620 44 1 -0.000000155 0.000001277 0.000004962 45 1 0.000000264 -0.000002229 -0.000001725 46 1 -0.000000196 0.000001199 -0.000000287 47 1 0.000000113 -0.000001218 -0.000001300 48 1 -0.000000331 0.000002197 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001364 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 0.000000167 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 95 101 102 120 144 162 163 166 DE= 4.55D-11 DEPred=-1.47D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00063 0.00201 0.00278 0.00510 0.00539 Eigenvalues --- 0.00594 0.00980 0.01191 0.01504 0.01589 Eigenvalues --- 0.01703 0.01874 0.01933 0.02023 0.02094 Eigenvalues --- 0.02101 0.02151 0.02178 0.02186 0.02197 Eigenvalues --- 0.02217 0.02223 0.02232 0.02258 0.02266 Eigenvalues --- 0.02280 0.02285 0.02341 0.02426 0.02527 Eigenvalues --- 0.02563 0.02707 0.02910 0.03963 0.04238 Eigenvalues --- 0.04868 0.05135 0.05460 0.05573 0.05622 Eigenvalues --- 0.05686 0.05930 0.06463 0.06814 0.07585 Eigenvalues --- 0.07835 0.08426 0.08816 0.09293 0.12428 Eigenvalues --- 0.12801 0.14740 0.15214 0.15501 0.15753 Eigenvalues --- 0.15898 0.15981 0.15997 0.16005 0.16011 Eigenvalues --- 0.16021 0.16074 0.16159 0.16317 0.16850 Eigenvalues --- 0.17920 0.20074 0.20815 0.21590 0.21897 Eigenvalues --- 0.22332 0.22713 0.23003 0.23389 0.23767 Eigenvalues --- 0.24258 0.24333 0.24664 0.24872 0.24974 Eigenvalues --- 0.25342 0.25429 0.26007 0.26100 0.27367 Eigenvalues --- 0.28562 0.29841 0.30142 0.31200 0.32441 Eigenvalues --- 0.32998 0.33575 0.34071 0.34495 0.34538 Eigenvalues --- 0.34636 0.34686 0.35044 0.35277 0.35300 Eigenvalues --- 0.35459 0.35507 0.35553 0.35669 0.35712 Eigenvalues --- 0.35776 0.35844 0.36029 0.36195 0.37084 Eigenvalues --- 0.38420 0.39879 0.42029 0.42577 0.42862 Eigenvalues --- 0.43425 0.44352 0.44601 0.45735 0.46093 Eigenvalues --- 0.46750 0.47152 0.47377 0.47822 0.47926 Eigenvalues --- 0.48890 0.49636 0.50552 0.51315 0.52550 Eigenvalues --- 0.53270 0.54748 0.55124 0.57482 0.62236 Eigenvalues --- 0.63674 0.74695 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.74868634D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19435 0.80565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12305 0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92864 -0.00000 -0.00003 0.00000 -0.00002 -2.92867 D90 0.21466 -0.00000 -0.00003 0.00000 -0.00002 0.21464 D91 0.22805 -0.00000 -0.00003 0.00000 -0.00003 0.22802 D92 -2.91183 -0.00000 -0.00003 0.00000 -0.00002 -2.91186 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02509 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.592435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710371 2.595249 2 9 0 -3.549832 -0.978236 1.772330 3 9 0 -6.993188 -0.951988 -1.392023 4 8 0 -0.814880 0.230086 -1.271353 5 7 0 -2.110088 2.017347 0.699226 6 7 0 1.553245 -1.056719 0.251092 7 7 0 -1.842801 2.724432 -0.423200 8 7 0 -3.649900 3.570803 0.627731 9 7 0 8.624524 1.004068 -1.667002 10 6 0 -1.512280 -0.225107 -0.138768 11 6 0 -0.879978 -1.585529 0.283930 12 6 0 -1.358418 0.815100 0.998550 13 6 0 -2.998292 -0.432523 -0.467526 14 6 0 -0.817009 -2.562807 -0.894338 15 6 0 0.486857 -1.414915 0.895937 16 6 0 -3.943198 -0.794312 0.490856 17 6 0 -3.470597 -0.256785 -1.768117 18 6 0 2.655281 -0.988004 1.077174 19 6 0 -5.286951 -0.974738 0.214114 20 6 0 -4.810338 -0.427860 -2.099006 21 6 0 -3.193761 2.528164 1.301877 22 6 0 2.412471 -1.306171 2.384747 23 6 0 -5.696819 -0.783852 -1.096134 24 6 0 3.949626 -0.574729 0.501323 25 6 0 -2.793026 3.643549 -0.419572 26 6 0 5.148112 -0.723159 1.210026 27 6 0 3.983970 -0.018718 -0.783120 28 6 0 6.352224 -0.316834 0.657980 29 6 0 5.183004 0.389076 -1.346127 30 6 0 6.372908 0.242793 -0.624785 31 6 0 7.618181 0.663641 -1.201710 32 1 0 -1.534006 -2.002962 1.054638 33 1 0 -0.303011 1.077056 1.095197 34 1 0 -1.721724 0.427238 1.949157 35 1 0 -0.154823 -2.176459 -1.669800 36 1 0 -1.811706 -2.712821 -1.320751 37 1 0 -0.436264 -3.529578 -0.556737 38 1 0 -1.005254 1.178548 -1.369901 39 1 0 -2.756053 0.014970 -2.535251 40 1 0 -5.984594 -1.252067 0.993860 41 1 0 -5.164902 -0.289046 -3.112965 42 1 0 -3.601831 2.117722 2.214116 43 1 0 3.096828 -1.312824 3.220005 44 1 0 -2.862542 4.390559 -1.196910 45 1 0 5.149728 -1.170994 2.197636 46 1 0 3.056677 0.090777 -1.332859 47 1 0 7.276205 -0.436376 1.212091 48 1 0 5.201965 0.821371 -2.340111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603204 4.266616 6.291530 0.000000 5 N 5.071085 3.492554 6.085634 2.958892 0.000000 6 N 2.560267 5.325572 8.703580 3.095435 4.803198 7 N 5.961707 4.630773 6.401654 2.828029 1.353237 8 N 7.154737 4.691895 5.976003 4.775380 2.188461 9 N 9.349832 12.805213 15.742131 9.479343 11.038915 10 C 3.851544 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370364 2.391568 3.829668 12 C 3.661432 2.935488 6.370877 2.406269 1.449137 13 C 5.012201 2.370434 4.133248 2.419188 2.855184 14 C 3.922254 4.134042 6.402157 2.818225 5.018895 15 C 1.745966 4.153747 7.835824 3.016238 4.308508 16 C 5.231404 1.353049 3.587831 3.733784 3.362907 17 C 6.247537 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243938 9.959478 4.363639 5.646567 19 C 6.538402 2.333588 2.343382 4.863911 4.390941 20 C 7.394977 4.108410 2.353587 4.132987 4.593526 21 C 5.937448 3.555693 5.814138 4.190674 1.341071 22 C 1.716224 6.002637 10.141788 5.113018 5.860059 23 C 7.493172 3.588235 1.340296 4.989198 4.892308 24 C 3.982659 7.617096 11.111808 5.146905 6.593797 25 C 7.096647 5.170889 6.301269 4.036128 2.088695 26 C 4.708263 8.719833 12.419106 6.528644 7.775137 27 C 4.968183 8.013062 11.033574 4.830035 6.593970 28 C 6.082093 9.986488 13.516877 7.442367 8.778429 29 C 6.286813 9.373193 12.249907 6.000457 7.747510 30 C 6.761081 10.280945 13.441305 7.216821 8.767169 31 C 8.192486 11.673268 14.701652 8.444486 10.004263 32 H 2.777002 2.372488 6.073991 3.303615 4.076895 33 H 3.338465 3.901869 7.420361 2.565137 2.075203 34 H 3.336936 2.312705 6.391720 3.351554 2.059515 35 H 4.386442 4.980972 6.952678 2.527033 5.198399 36 H 4.789847 3.949306 5.472967 3.107539 5.152070 37 H 3.830204 4.650613 7.094711 3.845660 5.928533 38 H 5.213141 4.582599 6.355708 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326341 3.858577 40 H 6.945154 2.570810 2.607633 5.835572 5.078156 41 H 8.347633 5.191295 2.596876 4.752233 5.402234 42 H 5.814333 3.127753 5.824831 4.845488 2.128442 43 H 2.453392 6.810712 11.099974 6.152587 6.675053 44 H 8.044198 6.173550 6.755969 4.637672 3.129481 45 H 4.442694 8.712083 12.664282 7.040842 8.069428 46 H 4.894765 7.377734 10.103992 3.874552 5.876776 47 H 6.784173 10.854057 14.514229 8.489837 9.715260 48 H 7.107570 9.835889 12.359831 6.139567 8.008373 6 7 8 9 10 6 N 0.000000 7 N 5.126880 0.000000 8 N 6.973416 2.255306 0.000000 9 N 7.611105 10.680430 12.748154 0.000000 10 C 3.200158 2.981598 4.423332 10.324784 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541212 2.429310 3.603095 10.334409 1.548933 13 C 4.650002 3.362066 4.201285 11.772527 1.536012 14 C 3.032889 5.406396 6.925542 10.122359 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546136 16 C 5.507924 4.198658 4.377098 12.877817 2.574837 17 C 5.473215 3.653242 4.519145 12.161082 2.547703 18 C 1.378992 6.022130 7.793589 6.865181 4.407845 19 C 6.840787 5.094330 4.849016 14.176862 3.864533 20 C 6.812753 4.642364 4.977049 13.517861 3.841982 21 C 6.040662 2.199887 1.322737 12.280430 3.533176 22 C 2.313651 6.499052 7.976486 7.768106 4.789624 23 C 7.379221 5.254936 5.111224 14.443802 4.328870 24 C 2.457147 6.729890 8.657610 5.389704 5.510388 25 C 6.436799 1.322013 1.355127 11.784880 4.084808 26 C 3.735490 7.964056 9.807252 4.831774 6.813819 27 C 2.838215 6.450246 8.552843 4.833434 5.537739 28 C 4.872698 8.807763 10.731129 3.509084 7.905292 29 C 4.220969 7.461074 9.593732 3.510732 6.830942 30 C 5.068041 8.584698 10.634901 2.595290 7.913996 31 C 6.469445 9.714068 11.779987 1.159791 9.234990 32 H 3.327489 4.962622 5.977132 10.938249 2.141368 33 H 2.951473 2.718516 4.199877 9.345371 2.163476 34 H 3.976301 3.304518 3.917401 10.975162 2.197464 35 H 2.803773 5.331231 7.108111 9.337703 2.827460 36 H 4.066480 5.510925 6.830774 11.083774 2.770463 37 H 3.275022 6.411616 7.883263 10.192376 3.500292 38 H 3.764300 1.996869 4.087490 9.635940 1.934686 39 H 5.242353 3.554711 4.842248 11.456426 2.710671 40 H 7.576864 5.913971 5.370746 15.019875 4.726424 41 H 7.552463 5.229937 5.584485 13.925201 4.710794 42 H 6.364381 3.227649 2.151829 12.875833 3.923153 43 H 3.355992 7.346586 8.722846 7.733450 5.805890 44 H 7.160218 2.101066 2.149709 11.985074 4.924149 45 H 4.091062 8.422505 10.118433 5.633873 7.122910 46 H 2.466974 5.636356 7.805939 5.652138 4.732971 47 H 5.836148 9.788828 11.652413 3.490275 8.894207 48 H 4.853320 7.544860 9.732573 3.492902 7.142976 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849596 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400812 5.887066 4.292279 2.217467 19 C 4.449647 4.387737 2.448794 4.871448 5.830566 20 C 4.739864 4.801620 2.438290 4.685712 6.164757 21 C 4.828279 2.528849 3.454658 6.032437 5.409215 22 C 3.915571 4.543230 6.178598 4.770857 2.436467 23 C 5.074369 5.076030 2.792961 5.197879 6.527208 24 C 4.939033 5.509464 7.016584 5.349872 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159481 6.689238 8.322412 6.587513 4.722762 27 C 5.220295 5.693040 7.001629 5.434534 4.122911 28 C 7.352159 7.800722 9.418720 7.671505 5.972012 29 C 6.581481 6.961983 8.269254 6.702080 5.507724 30 C 7.534777 7.920615 9.396816 7.722626 6.301284 31 C 8.915413 9.243560 10.698135 9.036419 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062781 35 H 2.166127 4.185470 3.545715 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776153 3.753194 39 H 3.745535 3.883469 2.129417 3.619036 4.932959 40 H 5.164523 5.067021 3.424223 5.655728 6.474240 41 H 5.619639 5.710780 3.422446 5.384837 7.020061 42 H 4.984795 2.864844 3.749561 6.270971 5.561879 43 H 4.950746 5.414069 7.177973 5.814499 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021539 45 H 6.339674 6.909294 8.604572 6.862900 4.847297 46 H 4.573977 5.045114 6.138835 4.715852 3.720029 47 H 8.288869 8.727457 10.410879 8.628955 6.866785 48 H 7.047608 7.361068 8.504295 7.054854 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501180 4.154208 6.828266 4.223150 4.787213 22 C 6.651568 7.277224 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895885 7.766026 1.475713 9.249695 9.138941 25 C 4.674012 4.182139 7.305860 5.286756 4.844215 26 C 9.119989 9.130662 2.510378 10.485498 10.497982 27 C 8.066260 7.523128 2.483067 9.373282 8.901618 28 C 10.307844 10.118170 3.780685 11.666201 11.498525 29 C 9.384161 8.687924 3.762728 10.673064 10.054904 30 C 10.427957 9.922266 4.269927 11.753231 11.299915 31 C 11.775224 11.141319 5.705402 13.085537 12.508581 32 H 2.753705 3.842846 4.310542 3.980995 4.812563 33 H 4.137416 4.473399 3.607810 5.461302 5.725705 34 H 2.924684 4.164681 4.682034 4.205562 5.163172 35 H 4.574992 3.832646 4.105482 5.597500 4.991556 36 H 3.392028 2.997361 5.355279 4.177807 3.849483 37 H 4.569214 4.624478 4.322837 5.536297 5.579585 38 H 3.998264 2.880394 4.907305 5.047640 4.194139 39 H 3.349861 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400897 4.638285 7.077403 4.050055 5.152038 43 H 7.568294 8.314304 2.211831 8.912768 9.570700 44 H 5.558710 4.721632 8.034101 6.054350 5.274926 45 H 9.259390 9.532732 2.740654 10.625307 10.872732 46 H 7.287495 6.550997 2.670796 8.552461 7.921231 47 H 11.248258 11.153818 4.655688 12.614225 12.531877 48 H 9.708698 8.758020 4.630040 10.943830 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829228 2.538727 9.780057 0.000000 25 C 2.089990 7.711105 5.337756 8.006578 0.000000 26 C 8.953568 3.033744 11.087587 1.400235 9.207899 27 C 7.896432 3.763313 9.716022 1.400044 7.711812 28 C 9.981705 4.413860 12.185010 2.421472 10.024039 29 C 9.042002 4.946629 10.945721 2.421408 8.664131 30 C 10.022778 5.209763 12.122478 2.794415 9.778630 31 C 11.253553 6.621347 13.393864 4.229914 10.857478 32 H 4.831875 4.222487 4.841597 5.693525 5.970052 33 H 3.241121 3.836216 6.112126 4.600652 3.883502 34 H 2.645704 4.504000 5.151885 5.938381 4.135604 35 H 6.340307 4.877269 5.743010 4.911804 6.511197 36 H 6.021311 5.792500 4.343441 6.409707 6.494503 37 H 6.910461 4.659524 5.958473 5.393205 7.551616 38 H 3.708022 5.652615 5.092813 5.579095 3.189904 39 H 4.607741 7.257095 3.370056 7.384758 4.200482 40 H 4.708903 8.511650 2.161045 9.969458 6.012566 41 H 5.595793 9.416792 2.143682 9.809145 5.324046 42 H 1.080353 6.922716 4.875024 8.198016 3.149385 43 H 7.616030 1.079835 9.810051 2.943345 8.514842 44 H 3.134032 8.550249 5.900662 8.599053 1.080329 45 H 9.170603 2.746973 11.342239 2.161770 9.649712 46 H 7.207681 4.023315 8.800268 2.145806 6.904732 47 H 10.881946 5.078146 13.181350 3.404476 10.986243 48 H 9.309427 5.884895 11.086375 3.404585 8.693276 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145131 8.074218 7.523546 8.389467 33 H 5.741838 4.806974 6.813680 6.043984 6.944222 34 H 7.004597 6.341857 8.210324 7.650857 8.496014 35 H 6.206980 4.750964 7.156705 5.931200 7.039610 36 H 7.668289 6.413821 8.735324 7.651691 8.729715 37 H 6.494821 5.649412 7.607946 6.896025 7.784616 38 H 6.938042 5.164311 7.776950 6.238459 7.474497 39 H 8.777685 6.964122 9.657511 8.036329 9.329507 40 H 11.147359 10.200542 12.376774 11.527538 12.552388 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254205 8.431618 10.364933 9.635190 10.538982 43 H 2.931807 4.299621 4.260701 5.300770 5.285362 44 H 9.803777 8.153997 10.512472 8.986932 10.140257 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257843 3.317153 0.000000 34 H 9.859902 2.596396 1.778836 0.000000 35 H 8.288840 3.058563 4.272298 4.725597 0.000000 36 H 10.016857 2.494693 4.740900 4.534354 1.776170 37 H 9.103470 2.476312 4.895684 4.856779 1.774556 38 H 8.640431 4.034845 2.565181 3.477635 3.474082 39 H 10.479686 4.295666 4.508391 4.620575 3.509667 40 H 13.911360 4.513897 6.141292 4.680247 6.475787 41 H 12.960236 5.787040 6.573648 6.163896 5.544903 42 H 11.818244 4.753980 3.635544 2.542193 6.738447 43 H 6.625754 5.158462 4.667466 5.278382 5.935427 44 H 11.123645 6.907357 4.773286 5.187207 7.119066 45 H 4.584178 6.831612 6.000122 7.059245 6.641256 46 H 4.599205 5.581959 4.260952 5.806716 3.945583 47 H 2.674588 8.949793 7.729725 9.069279 8.158024 48 H 2.675619 8.054469 6.493957 8.154178 6.175069 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131716 4.675442 2.403590 0.000000 40 H 4.990413 6.194785 6.024042 4.948079 0.000000 41 H 4.508951 6.276573 4.742865 2.495744 4.297129 42 H 6.247718 7.042048 4.524317 5.262451 4.303726 43 H 6.831703 5.626768 6.640878 8.315180 9.350488 44 H 7.181755 8.308142 3.714358 4.576928 6.810720 45 H 7.950965 6.659790 7.492094 9.290215 11.199499 46 H 5.617959 5.090185 4.205224 5.936272 9.431937 47 H 9.705030 8.495813 8.823674 10.718791 13.287654 48 H 7.919671 7.341717 6.292730 8.001150 11.855530 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459962 7.592924 0.000000 44 H 5.556152 4.165025 9.356912 0.000000 45 H 11.634944 9.349103 2.297772 10.327162 0.000000 46 H 8.420654 7.811868 4.764482 7.317360 4.293870 47 H 13.172280 11.218696 4.718800 11.484632 2.456189 48 H 10.454772 9.996416 6.316746 8.892822 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631847627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210406938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000002707 -0.000001740 2 9 0.000000256 -0.000001806 -0.000000380 3 9 -0.000000220 0.000001442 0.000000078 4 8 -0.000000160 0.000001279 0.000000459 5 7 0.000000079 -0.000000622 0.000002456 6 7 0.000000010 -0.000000247 -0.000001198 7 7 0.000000005 0.000000413 0.000003102 8 7 0.000000169 -0.000000698 0.000004298 9 7 -0.000000237 0.000001594 -0.000000074 10 6 -0.000000019 0.000000116 0.000000044 11 6 0.000000033 -0.000000281 -0.000001432 12 6 0.000000153 -0.000001077 0.000001104 13 6 -0.000000088 0.000000455 0.000000111 14 6 -0.000000150 0.000000907 -0.000002394 15 6 0.000000132 -0.000000929 -0.000001433 16 6 0.000000119 -0.000000481 -0.000000221 17 6 -0.000000256 0.000001828 0.000000296 18 6 0.000000211 -0.000001186 -0.000001254 19 6 -0.000000045 -0.000000215 -0.000000228 20 6 -0.000000284 0.000002157 0.000000325 21 6 0.000000137 -0.000001349 0.000003131 22 6 0.000000292 -0.000002453 -0.000001612 23 6 -0.000000109 0.000001123 0.000000135 24 6 0.000000046 -0.000000567 -0.000001046 25 6 -0.000000011 0.000000384 0.000004201 26 6 0.000000131 -0.000001287 -0.000001379 27 6 -0.000000113 0.000000739 -0.000000445 28 6 0.000000084 -0.000000729 -0.000001147 29 6 -0.000000162 0.000001310 -0.000000207 30 6 -0.000000056 0.000000562 -0.000000537 31 6 -0.000000148 0.000001171 -0.000000280 32 1 0.000000127 -0.000001093 -0.000001727 33 1 0.000000174 -0.000001137 0.000001232 34 1 0.000000269 -0.000002007 0.000000784 35 1 -0.000000238 0.000001686 -0.000002112 36 1 -0.000000198 0.000001339 -0.000002424 37 1 -0.000000090 0.000000544 -0.000003464 38 1 -0.000000154 0.000001398 0.000001437 39 1 -0.000000366 0.000002583 0.000000496 40 1 0.000000147 -0.000001005 -0.000000350 41 1 -0.000000426 0.000003196 0.000000519 42 1 0.000000321 -0.000002252 0.000002756 43 1 0.000000438 -0.000003342 -0.000001670 44 1 -0.000000136 0.000001227 0.000004982 45 1 0.000000307 -0.000002310 -0.000001808 46 1 -0.000000185 0.000001321 -0.000000242 47 1 0.000000173 -0.000001325 -0.000001357 48 1 -0.000000318 0.000002332 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000020 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 95 101 102 120 162 163 167 DE= -3.23D-11 DEPred=-7.59D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00266 0.00337 0.00370 0.00513 Eigenvalues --- 0.00566 0.00971 0.01120 0.01518 0.01555 Eigenvalues --- 0.01703 0.01771 0.01884 0.02042 0.02080 Eigenvalues --- 0.02097 0.02151 0.02172 0.02185 0.02191 Eigenvalues --- 0.02214 0.02219 0.02234 0.02242 0.02265 Eigenvalues --- 0.02275 0.02284 0.02315 0.02353 0.02483 Eigenvalues --- 0.02529 0.02720 0.02854 0.03742 0.04322 Eigenvalues --- 0.04954 0.05195 0.05455 0.05556 0.05600 Eigenvalues --- 0.05685 0.05919 0.06487 0.06684 0.06944 Eigenvalues --- 0.07448 0.08093 0.08276 0.09259 0.11908 Eigenvalues --- 0.12996 0.13935 0.14768 0.15439 0.15491 Eigenvalues --- 0.15871 0.15910 0.15985 0.15995 0.16004 Eigenvalues --- 0.16011 0.16040 0.16128 0.16154 0.16422 Eigenvalues --- 0.17482 0.18053 0.19445 0.21192 0.21844 Eigenvalues --- 0.22163 0.22648 0.22741 0.23184 0.23723 Eigenvalues --- 0.24031 0.24317 0.24451 0.24888 0.24988 Eigenvalues --- 0.25125 0.25435 0.25761 0.26270 0.27312 Eigenvalues --- 0.27769 0.28469 0.29735 0.31379 0.31850 Eigenvalues --- 0.32421 0.33158 0.33731 0.34372 0.34444 Eigenvalues --- 0.34562 0.34613 0.34709 0.34863 0.35250 Eigenvalues --- 0.35389 0.35506 0.35549 0.35593 0.35645 Eigenvalues --- 0.35711 0.35743 0.36028 0.36073 0.36429 Eigenvalues --- 0.36781 0.39653 0.41773 0.42397 0.42563 Eigenvalues --- 0.42791 0.43586 0.44272 0.45902 0.46132 Eigenvalues --- 0.46194 0.46686 0.47420 0.47700 0.47884 Eigenvalues --- 0.48332 0.48974 0.49221 0.50804 0.51049 Eigenvalues --- 0.52481 0.53678 0.55040 0.55618 0.60805 Eigenvalues --- 0.63472 0.66763 1.28169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.34247756D-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: 0.99921 0.00079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.891978D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710365 2.595249 2 9 0 -3.549832 -0.978234 1.772330 3 9 0 -6.993186 -0.952000 -1.392026 4 8 0 -0.814882 0.230092 -1.271352 5 7 0 -2.110092 2.017349 0.699228 6 7 0 1.553245 -1.056712 0.251093 7 7 0 -1.842807 2.724436 -0.423196 8 7 0 -3.649908 3.570801 0.627735 9 7 0 8.624530 1.004048 -1.667008 10 6 0 -1.512281 -0.225102 -0.138768 11 6 0 -0.879977 -1.585524 0.283929 12 6 0 -1.358420 0.815103 0.998551 13 6 0 -2.998292 -0.432521 -0.467526 14 6 0 -0.817006 -2.562801 -0.894339 15 6 0 0.486858 -1.414908 0.895937 16 6 0 -3.943198 -0.794313 0.490855 17 6 0 -3.470597 -0.256785 -1.768118 18 6 0 2.655282 -0.987999 1.077175 19 6 0 -5.286950 -0.974743 0.214112 20 6 0 -4.810337 -0.427864 -2.099007 21 6 0 -3.193767 2.528162 1.301880 22 6 0 2.412471 -1.306166 2.384748 23 6 0 -5.696818 -0.783860 -1.096136 24 6 0 3.949627 -0.574727 0.501324 25 6 0 -2.793034 3.643551 -0.419567 26 6 0 5.148113 -0.723160 1.210026 27 6 0 3.983972 -0.018716 -0.783119 28 6 0 6.352226 -0.316840 0.657979 29 6 0 5.183007 0.389073 -1.346128 30 6 0 6.372911 0.242786 -0.624787 31 6 0 7.618185 0.663628 -1.201713 32 1 0 -1.534005 -2.002958 1.054636 33 1 0 -0.303014 1.077061 1.095198 34 1 0 -1.721725 0.427239 1.949157 35 1 0 -0.154820 -2.176451 -1.669801 36 1 0 -1.811702 -2.712818 -1.320753 37 1 0 -0.436258 -3.529572 -0.556739 38 1 0 -1.005257 1.178554 -1.369900 39 1 0 -2.756053 0.014971 -2.535251 40 1 0 -5.984592 -1.252074 0.993859 41 1 0 -5.164902 -0.289052 -3.112966 42 1 0 -3.601837 2.117719 2.214117 43 1 0 3.096827 -1.312821 3.220006 44 1 0 -2.862551 4.390561 -1.196905 45 1 0 5.149729 -1.170994 2.197636 46 1 0 3.056680 0.090782 -1.332858 47 1 0 7.276207 -0.436386 1.212089 48 1 0 5.201969 0.821367 -2.340112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603205 4.266616 6.291530 0.000000 5 N 5.071084 3.492552 6.085638 2.958893 0.000000 6 N 2.560267 5.325573 8.703580 3.095437 4.803199 7 N 5.961706 4.630771 6.401658 2.828030 1.353237 8 N 7.154736 4.691891 5.976008 4.775380 2.188461 9 N 9.349832 12.805217 15.742135 9.479348 11.038929 10 C 3.851544 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116451 6.370362 2.391568 3.829667 12 C 3.661431 2.935487 6.370879 2.406269 1.449137 13 C 5.012201 2.370434 4.133248 2.419189 2.855185 14 C 3.922254 4.134044 6.402154 2.818225 5.018895 15 C 1.745966 4.153747 7.835823 3.016238 4.308507 16 C 5.231403 1.353050 3.587831 3.733784 3.362907 17 C 6.247537 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243939 9.959477 4.363641 5.646570 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132988 4.593530 21 C 5.937447 3.555689 5.814142 4.190674 1.341071 22 C 1.716224 6.002637 10.141787 5.113019 5.860060 23 C 7.493170 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617097 11.111808 5.146908 6.593802 25 C 7.096646 5.170886 6.301273 4.036128 2.088695 26 C 4.708263 8.719834 12.419106 6.528647 7.775143 27 C 4.968183 8.013064 11.033576 4.830038 6.593977 28 C 6.082094 9.986490 13.516878 7.442371 8.778438 29 C 6.286813 9.373195 12.249909 6.000461 7.747520 30 C 6.761082 10.280948 13.441307 7.216826 8.767179 31 C 8.192486 11.673271 14.701655 8.444491 10.004275 32 H 2.777002 2.372489 6.073988 3.303615 4.076894 33 H 3.338465 3.901869 7.420363 2.565136 2.075203 34 H 3.336934 2.312704 6.391722 3.351554 2.059515 35 H 4.386442 4.980973 6.952675 2.527032 5.198399 36 H 4.789846 3.949308 5.472965 3.107540 5.152071 37 H 3.830203 4.650616 7.094709 3.845659 5.928533 38 H 5.213141 4.582599 6.355710 0.972386 2.491090 39 H 6.453403 4.491303 4.493918 2.326342 3.858580 40 H 6.945152 2.570810 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402238 42 H 5.814331 3.127748 5.824834 4.845488 2.128442 43 H 2.453392 6.810712 11.099973 6.152589 6.675055 44 H 8.044197 6.173547 6.755974 4.637672 3.129481 45 H 4.442694 8.712084 12.664281 7.040845 8.069433 46 H 4.894765 7.377736 10.103995 3.874555 5.876782 47 H 6.784173 10.854059 14.514230 8.489841 9.715269 48 H 7.107570 9.835892 12.359834 6.139572 8.008383 6 7 8 9 10 6 N 0.000000 7 N 5.126882 0.000000 8 N 6.973417 2.255307 0.000000 9 N 7.611104 10.680446 12.748173 0.000000 10 C 3.200159 2.981598 4.423331 10.324789 0.000000 11 C 2.490239 4.472452 5.863311 10.042294 1.558599 12 C 3.541212 2.429310 3.603095 10.334418 1.548933 13 C 4.650002 3.362067 4.201284 11.772531 1.536012 14 C 3.032888 5.406396 6.925541 10.122352 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546136 16 C 5.507925 4.198658 4.377097 12.877821 2.574837 17 C 5.473216 3.653245 4.519146 12.161086 2.547703 18 C 1.378992 6.022133 7.793592 6.865181 4.407846 19 C 6.840787 5.094331 4.849016 14.176865 3.864533 20 C 6.812753 4.642368 4.977052 13.517864 3.841982 21 C 6.040663 2.199888 1.322736 12.280446 3.533175 22 C 2.313651 6.499053 7.976487 7.768107 4.789625 23 C 7.379220 5.254940 5.111227 14.443805 4.328870 24 C 2.457147 6.729897 8.657617 5.389704 5.510390 25 C 6.436801 1.322013 1.355127 11.784899 4.084808 26 C 3.735490 7.964063 9.807260 4.831774 6.813821 27 C 2.838214 6.450254 8.552852 4.833434 5.537742 28 C 4.872698 8.807773 10.731140 3.509084 7.905296 29 C 4.220969 7.461085 9.593744 3.510732 6.830945 30 C 5.068041 8.584710 10.634915 2.595290 7.914000 31 C 6.469444 9.714082 11.780003 1.159790 9.234994 32 H 3.327488 4.962621 5.977130 10.938248 2.141368 33 H 2.951474 2.718516 4.199877 9.345381 2.163476 34 H 3.976301 3.304518 3.917401 10.975170 2.197464 35 H 2.803772 5.331231 7.108110 9.337696 2.827459 36 H 4.066479 5.510926 6.830774 11.083768 2.770464 37 H 3.275019 6.411617 7.883262 10.192364 3.500292 38 H 3.764301 1.996870 4.087490 9.635949 1.934686 39 H 5.242354 3.554715 4.842250 11.456430 2.710671 40 H 7.576864 5.913972 5.370746 15.019878 4.726424 41 H 7.552463 5.229942 5.584489 13.925205 4.710794 42 H 6.364382 3.227649 2.151829 12.875847 3.923152 43 H 3.355992 7.346588 8.722848 7.733452 5.805892 44 H 7.160220 2.101066 2.149709 11.985095 4.924148 45 H 4.091062 8.422511 10.118440 5.633873 7.122912 46 H 2.466973 5.636363 7.805946 5.652138 4.732973 47 H 5.836147 9.788839 11.652426 3.490275 8.894211 48 H 4.853319 7.544872 9.732586 3.492902 7.142980 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896296 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849597 4.491617 17 C 3.561988 3.642073 1.394810 3.622533 4.909164 18 C 3.672101 4.400814 5.887067 4.292278 2.217467 19 C 4.449646 4.387738 2.448794 4.871447 5.830565 20 C 4.739863 4.801621 2.438290 4.685710 6.164756 21 C 4.828278 2.528849 3.454657 6.032436 5.409214 22 C 3.915571 4.543231 6.178599 4.770856 2.436467 23 C 5.074368 5.076031 2.792961 5.197877 6.527206 24 C 4.939033 5.509467 7.016586 5.349870 3.585024 25 C 5.612301 3.474089 4.081519 6.530613 6.170596 26 C 6.159480 6.689242 8.322414 6.587509 4.722761 27 C 5.220294 5.693044 7.001632 5.434531 4.122910 28 C 7.352158 7.800728 9.418723 7.671500 5.972012 29 C 6.581481 6.961989 8.269257 6.702076 5.507724 30 C 7.534777 7.920622 9.396820 7.722621 6.301284 31 C 8.915412 9.243568 10.698139 9.036413 7.718567 32 H 1.093615 2.824083 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744584 1.089074 2.865165 4.224255 3.062780 35 H 2.166127 4.185469 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708458 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776153 3.753195 39 H 3.745534 3.883471 2.129417 3.619034 4.932959 40 H 5.164522 5.067022 3.424223 5.655727 6.474239 41 H 5.619637 5.710782 3.422446 5.384834 7.020060 42 H 4.984793 2.864844 3.749560 6.270969 5.561877 43 H 4.950746 5.414070 7.177974 5.814497 3.496235 44 H 6.468158 4.457167 4.879810 7.254313 7.021539 45 H 6.339673 6.909297 8.604573 6.862897 4.847296 46 H 4.573977 5.045118 6.138838 4.715850 3.720029 47 H 8.288868 8.727463 10.410882 8.628950 6.866784 48 H 7.047608 7.361074 8.504298 7.054849 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793877 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501179 4.154210 6.828269 4.223150 4.787215 22 C 6.651568 7.277224 1.367455 8.006409 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766028 1.475713 9.249696 9.138943 25 C 4.674011 4.182141 7.305863 5.286757 4.844219 26 C 9.119990 9.130664 2.510378 10.485499 10.497983 27 C 8.066262 7.523131 2.483067 9.373284 8.901620 28 C 10.307846 10.118173 3.780685 11.666203 11.498527 29 C 9.384164 8.687927 3.762728 10.673067 10.054907 30 C 10.427960 9.922270 4.269927 11.753233 11.299918 31 C 11.775227 11.141323 5.705402 13.085540 12.508584 32 H 2.753704 3.842845 4.310542 3.980993 4.812561 33 H 4.137417 4.473400 3.607812 5.461303 5.725706 34 H 2.924685 4.164683 4.682034 4.205564 5.163174 35 H 4.574992 3.832644 4.105481 5.597499 4.991554 36 H 3.392029 2.997360 5.355278 4.177806 3.849481 37 H 4.569215 4.624477 4.322833 5.536296 5.579583 38 H 3.998264 2.880396 4.907308 5.047641 4.194141 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400895 4.638286 7.077405 4.050055 5.152040 43 H 7.568295 8.314305 2.211831 8.912767 9.570700 44 H 5.558709 4.721635 8.034104 6.054351 5.274930 45 H 9.259391 9.532733 2.740654 10.625307 10.872732 46 H 7.287497 6.551000 2.670796 8.552463 7.921233 47 H 11.248260 11.153820 4.655688 12.614227 12.531879 48 H 9.708701 8.758024 4.630040 10.943834 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794292 8.840245 0.000000 24 C 7.829233 2.538728 9.780058 0.000000 25 C 2.089990 7.711107 5.337759 8.006584 0.000000 26 C 8.953575 3.033745 11.087588 1.400235 9.207908 27 C 7.896439 3.763313 9.716024 1.400044 7.711821 28 C 9.981715 4.413861 12.185011 2.421472 10.024050 29 C 9.042013 4.946629 10.945724 2.421408 8.664143 30 C 10.022790 5.209763 12.122481 2.794415 9.778644 31 C 11.253567 6.621348 13.393867 4.229915 10.857494 32 H 4.831873 4.222486 4.841594 5.693525 5.970050 33 H 3.241121 3.836218 6.112127 4.600657 3.883502 34 H 2.645705 4.503999 5.151887 5.938383 4.135604 35 H 6.340305 4.877269 5.743008 4.911802 6.511197 36 H 6.021310 5.792499 4.343439 6.409705 6.494503 37 H 6.910460 4.659521 5.958471 5.393199 7.551616 38 H 3.708022 5.652617 5.092815 5.579099 3.189905 39 H 4.607743 7.257096 3.370056 7.384761 4.200485 40 H 4.708903 8.511649 2.161045 9.969459 6.012567 41 H 5.595797 9.416792 2.143682 9.809146 5.324051 42 H 1.080353 6.922717 4.875026 8.198021 3.149385 43 H 7.616031 1.079835 9.810050 2.943345 8.514845 44 H 3.134032 8.550252 5.900666 8.599061 1.080329 45 H 9.170608 2.746973 11.342239 2.161770 9.649719 46 H 7.207687 4.023315 8.800270 2.145806 6.904739 47 H 10.881956 5.078147 13.181352 3.404476 10.986255 48 H 9.309438 5.884896 11.086378 3.404585 8.693290 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523545 8.389467 33 H 5.741843 4.806979 6.813687 6.043990 6.944230 34 H 7.004600 6.341860 8.210328 7.650862 8.496019 35 H 6.206977 4.750961 7.156701 5.931196 7.039605 36 H 7.668286 6.413819 8.735320 7.651688 8.729711 37 H 6.494814 5.649406 7.607937 6.896017 7.784606 38 H 6.938047 5.164317 7.776956 6.238466 7.474504 39 H 8.777687 6.964125 9.657514 8.036333 9.329511 40 H 11.147359 10.200544 12.376775 11.527540 12.552390 41 H 11.190844 9.444742 12.118789 10.519543 11.815033 42 H 9.254211 8.431624 10.364942 9.635199 10.538992 43 H 2.931807 4.299621 4.260702 5.300770 5.285364 44 H 9.803786 8.154007 10.512485 8.986945 10.140272 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257852 3.317153 0.000000 34 H 9.859908 2.596395 1.778836 0.000000 35 H 8.288834 3.058564 4.272297 4.725596 0.000000 36 H 10.016852 2.494692 4.740900 4.534354 1.776170 37 H 9.103459 2.476313 4.895683 4.856778 1.774556 38 H 8.640439 4.034845 2.565181 3.477635 3.474081 39 H 10.479690 4.295665 4.508392 4.620576 3.509665 40 H 13.911362 4.513895 6.141292 4.680248 6.475785 41 H 12.960239 5.787037 6.573649 6.163898 5.544900 42 H 11.818257 4.753978 3.635545 2.542193 6.738445 43 H 6.625755 5.158461 4.667469 5.278382 5.935427 44 H 11.123664 6.907356 4.773285 5.187207 7.119065 45 H 4.584178 6.831611 6.000127 7.059247 6.641254 46 H 4.599205 5.581959 4.260955 5.806719 3.945581 47 H 2.674588 8.949792 7.729733 9.069284 8.158020 48 H 2.675619 8.054469 6.493963 8.154183 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131715 4.675441 2.403593 0.000000 40 H 4.990412 6.194785 6.024043 4.948079 0.000000 41 H 4.508949 6.276571 4.742868 2.495743 4.297129 42 H 6.247718 7.042047 4.524317 5.262452 4.303726 43 H 6.831701 5.626765 6.640880 8.315181 9.350487 44 H 7.181756 8.308142 3.714359 4.576931 6.810721 45 H 7.950962 6.659783 7.492098 9.290217 11.199498 46 H 5.617958 5.090180 4.205229 5.936275 9.431939 47 H 9.705026 8.495803 8.823681 10.718794 13.287655 48 H 7.919667 7.341709 6.292737 8.001154 11.855533 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459962 7.592926 0.000000 44 H 5.556158 4.165025 9.356915 0.000000 45 H 11.634944 9.349107 2.297773 10.327170 0.000000 46 H 8.420657 7.811873 4.764482 7.317369 4.293870 47 H 13.172282 11.218706 4.718801 11.484646 2.456189 48 H 10.454776 9.996426 6.316747 8.892837 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629729456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208288787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3087 1657. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000393 -0.000002631 -0.000001752 2 9 0.000000253 -0.000001833 -0.000000428 3 9 -0.000000189 0.000001501 0.000000105 4 8 -0.000000203 0.000001289 0.000000430 5 7 0.000000067 -0.000000810 0.000002518 6 7 0.000000121 -0.000000334 -0.000001276 7 7 -0.000000040 0.000000436 0.000003022 8 7 0.000000219 -0.000000677 0.000004243 9 7 -0.000000185 0.000001731 -0.000000079 10 6 0.000000038 0.000000141 0.000000056 11 6 0.000000038 -0.000000352 -0.000001442 12 6 0.000000151 -0.000001050 0.000001117 13 6 -0.000000005 0.000000459 0.000000092 14 6 -0.000000140 0.000000915 -0.000002410 15 6 0.000000006 -0.000001023 -0.000001344 16 6 0.000000024 -0.000000539 -0.000000100 17 6 -0.000000285 0.000001781 0.000000230 18 6 0.000000218 -0.000001109 -0.000001186 19 6 -0.000000007 -0.000000179 -0.000000204 20 6 -0.000000296 0.000002161 0.000000338 21 6 0.000000148 -0.000001211 0.000003164 22 6 0.000000307 -0.000002489 -0.000001629 23 6 -0.000000147 0.000001135 0.000000095 24 6 0.000000071 -0.000000611 -0.000001045 25 6 -0.000000090 0.000000478 0.000004219 26 6 0.000000128 -0.000001303 -0.000001373 27 6 -0.000000076 0.000000705 -0.000000453 28 6 0.000000100 -0.000000689 -0.000001159 29 6 -0.000000108 0.000001313 -0.000000227 30 6 -0.000000026 0.000000613 -0.000000579 31 6 -0.000000315 0.000001032 -0.000000199 32 1 0.000000138 -0.000001111 -0.000001726 33 1 0.000000175 -0.000001130 0.000001240 34 1 0.000000265 -0.000002006 0.000000778 35 1 -0.000000253 0.000001675 -0.000002100 36 1 -0.000000221 0.000001346 -0.000002439 37 1 -0.000000105 0.000000546 -0.000003443 38 1 -0.000000170 0.000001382 0.000001446 39 1 -0.000000319 0.000002594 0.000000493 40 1 0.000000142 -0.000000985 -0.000000355 41 1 -0.000000425 0.000003207 0.000000525 42 1 0.000000348 -0.000002282 0.000002760 43 1 0.000000426 -0.000003331 -0.000001698 44 1 -0.000000122 0.000001213 0.000004967 45 1 0.000000300 -0.000002296 -0.000001814 46 1 -0.000000182 0.000001298 -0.000000259 47 1 0.000000152 -0.000001282 -0.000001344 48 1 -0.000000318 0.000002315 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000074 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 95 101 102 120 144 162 163 168 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00230 0.00266 0.00315 0.00365 0.00520 Eigenvalues --- 0.00607 0.00976 0.01136 0.01494 0.01629 Eigenvalues --- 0.01695 0.01794 0.01882 0.02050 0.02089 Eigenvalues --- 0.02102 0.02152 0.02184 0.02186 0.02195 Eigenvalues --- 0.02214 0.02218 0.02233 0.02259 0.02270 Eigenvalues --- 0.02279 0.02297 0.02309 0.02357 0.02495 Eigenvalues --- 0.02530 0.02747 0.02894 0.03847 0.04322 Eigenvalues --- 0.04934 0.05281 0.05500 0.05573 0.05606 Eigenvalues --- 0.05683 0.05953 0.06480 0.06819 0.07261 Eigenvalues --- 0.07678 0.08193 0.08331 0.09245 0.12081 Eigenvalues --- 0.12922 0.14455 0.14741 0.15426 0.15557 Eigenvalues --- 0.15891 0.15961 0.15980 0.15999 0.16006 Eigenvalues --- 0.16013 0.16049 0.16140 0.16217 0.16410 Eigenvalues --- 0.17499 0.18154 0.19587 0.21537 0.21866 Eigenvalues --- 0.22134 0.22672 0.22854 0.23177 0.23749 Eigenvalues --- 0.24024 0.24318 0.24463 0.24899 0.24990 Eigenvalues --- 0.25151 0.25455 0.25792 0.26164 0.27341 Eigenvalues --- 0.27997 0.28884 0.29819 0.31328 0.32036 Eigenvalues --- 0.32520 0.33339 0.33797 0.34422 0.34461 Eigenvalues --- 0.34566 0.34649 0.34710 0.34862 0.35207 Eigenvalues --- 0.35395 0.35503 0.35552 0.35594 0.35661 Eigenvalues --- 0.35716 0.35762 0.36033 0.36064 0.36469 Eigenvalues --- 0.36966 0.39351 0.41989 0.42433 0.42559 Eigenvalues --- 0.42953 0.43584 0.44384 0.45863 0.46105 Eigenvalues --- 0.46398 0.46739 0.47368 0.47726 0.47862 Eigenvalues --- 0.48331 0.49128 0.49306 0.50588 0.51189 Eigenvalues --- 0.52441 0.53670 0.55076 0.55750 0.61087 Eigenvalues --- 0.63745 0.66724 1.28135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.41979235D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30166946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 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0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92190 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 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-0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.279607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710382 2.595243 2 9 0 -3.549826 -0.978270 1.772325 3 9 0 -6.993199 -0.951923 -1.392009 4 8 0 -0.814875 0.230065 -1.271354 5 7 0 -2.110072 2.017331 0.699225 6 7 0 1.553244 -1.056751 0.251082 7 7 0 -1.842778 2.724415 -0.423200 8 7 0 -3.649867 3.570805 0.627735 9 7 0 8.624504 1.004140 -1.666982 10 6 0 -1.512277 -0.225125 -0.138769 11 6 0 -0.879980 -1.585553 0.283924 12 6 0 -1.358411 0.815079 0.998550 13 6 0 -2.998291 -0.432530 -0.467526 14 6 0 -0.817022 -2.562827 -0.894347 15 6 0 0.486856 -1.414943 0.895929 16 6 0 -3.943197 -0.794323 0.490855 17 6 0 -3.470600 -0.256767 -1.768113 18 6 0 2.655279 -0.988023 1.077166 19 6 0 -5.286953 -0.974725 0.214117 20 6 0 -4.810345 -0.427818 -2.098997 21 6 0 -3.193738 2.528161 1.301880 22 6 0 2.412467 -1.306179 2.384742 23 6 0 -5.696826 -0.783813 -1.096126 24 6 0 3.949622 -0.574740 0.501317 25 6 0 -2.792994 3.643542 -0.419570 26 6 0 5.148101 -0.723106 1.210044 27 6 0 3.983971 -0.018778 -0.783148 28 6 0 6.352209 -0.316764 0.658004 29 6 0 5.183002 0.389031 -1.346151 30 6 0 6.372897 0.242816 -0.624781 31 6 0 7.618165 0.663689 -1.201697 32 1 0 -1.534008 -2.002985 1.054633 33 1 0 -0.303003 1.077028 1.095203 34 1 0 -1.721724 0.427218 1.949155 35 1 0 -0.154830 -2.176486 -1.669807 36 1 0 -1.811721 -2.712827 -1.320761 37 1 0 -0.436291 -3.529605 -0.556747 38 1 0 -1.005239 1.178530 -1.369898 39 1 0 -2.756056 0.014992 -2.535245 40 1 0 -5.984596 -1.252056 0.993864 41 1 0 -5.164913 -0.288983 -3.112952 42 1 0 -3.601812 2.117725 2.214119 43 1 0 3.096822 -1.312823 3.220001 44 1 0 -2.862503 4.390552 -1.196909 45 1 0 5.149715 -1.170901 2.197672 46 1 0 3.056685 0.090669 -1.332908 47 1 0 7.276184 -0.436254 1.212137 48 1 0 5.201966 0.821289 -2.340151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446270 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603194 4.266616 6.291530 0.000000 5 N 5.071070 3.492573 6.085612 2.958891 0.000000 6 N 2.560267 5.325567 8.703588 3.095431 4.803197 7 N 5.961689 4.630791 6.401632 2.828026 1.353238 8 N 7.154723 4.691927 5.975978 4.775380 2.188460 9 N 9.349830 12.805198 15.742124 9.479324 11.038868 10 C 3.851535 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116441 6.370376 2.391568 3.829670 12 C 3.661417 2.935495 6.370864 2.406270 1.449137 13 C 5.012196 2.370434 4.133247 2.419189 2.855182 14 C 3.922263 4.134026 6.402175 2.818224 5.018895 15 C 1.745965 4.153740 7.835833 3.016234 4.308507 16 C 5.231398 1.353049 3.587831 3.733785 3.362910 17 C 6.247538 3.614076 3.610181 2.745296 3.620817 18 C 2.535068 6.243930 9.959481 4.363628 5.646553 19 C 6.538401 2.333588 2.343382 4.863911 4.390934 20 C 7.394981 4.108410 2.353587 4.132988 4.593504 21 C 5.937435 3.555725 5.814115 4.190676 1.341070 22 C 1.716224 6.002626 10.141790 5.113005 5.860038 23 C 7.493175 3.588235 1.340296 4.989198 4.892289 24 C 3.982659 7.617088 11.111809 5.146892 6.593777 25 C 7.096629 5.170913 6.301243 4.036126 2.088695 26 C 4.708262 8.719817 12.419107 6.528626 7.775089 27 C 4.968185 8.013062 11.033573 4.830030 6.593977 28 C 6.082092 9.986471 13.516875 7.442348 8.778377 29 C 6.286814 9.373190 12.249904 6.000449 7.747506 30 C 6.761081 10.280934 13.441301 7.216806 8.767136 31 C 8.192484 11.673254 14.701646 8.444468 10.004222 32 H 2.777002 2.372476 6.074007 3.303616 4.076899 33 H 3.338443 3.901872 7.420350 2.565141 2.075203 34 H 3.336928 2.312709 6.391702 3.351555 2.059514 35 H 4.386446 4.980963 6.952699 2.527037 5.198403 36 H 4.789856 3.949288 5.472987 3.107533 5.152064 37 H 3.830223 4.650590 7.094728 3.845661 5.928534 38 H 5.213125 4.582606 6.355705 0.972386 2.491087 39 H 6.453403 4.491302 4.493918 2.326341 3.858556 40 H 6.945153 2.570810 2.607633 5.835572 5.078153 41 H 8.347639 5.191295 2.596876 4.752234 5.402206 42 H 5.814325 3.127790 5.824810 4.845492 2.128443 43 H 2.453392 6.810699 11.099974 6.152572 6.675027 44 H 8.044179 6.173574 6.755942 4.637669 3.129481 45 H 4.442692 8.712063 12.664286 7.040822 8.069366 46 H 4.894769 7.377743 10.103993 3.874557 5.876816 47 H 6.784171 10.854036 14.514227 8.489814 9.715192 48 H 7.107572 9.835890 12.359827 6.139564 8.008385 6 7 8 9 10 6 N 0.000000 7 N 5.126874 0.000000 8 N 6.973414 2.255307 0.000000 9 N 7.611107 10.680372 12.748085 0.000000 10 C 3.200157 2.981597 4.423337 10.324769 0.000000 11 C 2.490239 4.472452 5.863318 10.042299 1.558599 12 C 3.541213 2.429310 3.603095 10.334380 1.548934 13 C 4.650002 3.362064 4.201291 11.772513 1.536012 14 C 3.032893 5.406393 6.925546 10.122383 2.553258 15 C 1.296654 4.929664 6.483987 8.868020 2.546134 16 C 5.507924 4.198663 4.377113 12.877804 2.574837 17 C 5.473220 3.653223 4.519130 12.161071 2.547703 18 C 1.378992 6.022110 7.793572 6.865181 4.407838 19 C 6.840789 5.094325 4.849018 14.176850 3.864532 20 C 6.812760 4.642340 4.977024 13.517851 3.841982 21 C 6.040662 2.199888 1.322737 12.280375 3.533180 22 C 2.313651 6.499026 7.976462 7.768103 4.789614 23 C 7.379226 5.254919 5.111207 14.443792 4.328869 24 C 2.457148 6.729863 8.657584 5.389703 5.510379 25 C 6.436794 1.322013 1.355127 11.784810 4.084810 26 C 3.735495 7.964000 9.807191 4.831773 6.813804 27 C 2.838213 6.450246 8.552846 4.833433 5.537738 28 C 4.872703 8.807701 10.731059 3.509084 7.905276 29 C 4.220969 7.461062 9.593721 3.510730 6.830938 30 C 5.068044 8.584655 10.634853 2.595290 7.913984 31 C 6.469447 9.714016 11.779927 1.159791 9.234976 32 H 3.327488 4.962624 5.977143 10.938252 2.141370 33 H 2.951475 2.718518 4.199874 9.345339 2.163477 34 H 3.976309 3.304518 3.917400 10.975141 2.197464 35 H 2.803773 5.331232 7.108118 9.337725 2.827463 36 H 4.066481 5.510915 6.830772 11.083794 2.770457 37 H 3.275034 6.411615 7.883266 10.192422 3.500291 38 H 3.764292 1.996865 4.087489 9.635903 1.934687 39 H 5.242358 3.554685 4.842226 11.456414 2.710671 40 H 7.576866 5.913970 5.370754 15.019864 4.726423 41 H 7.552472 5.229906 5.584449 13.925194 4.710795 42 H 6.364386 3.227650 2.151829 12.875784 3.923160 43 H 3.355992 7.346555 8.722814 7.733446 5.805878 44 H 7.160210 2.101065 2.149709 11.984995 4.924149 45 H 4.091069 8.422436 10.118355 5.633872 7.122892 46 H 2.466968 5.636393 7.805979 5.652136 4.732981 47 H 5.836153 9.788750 11.652323 3.490275 8.894187 48 H 4.853317 7.544867 9.732581 3.492901 7.142977 11 12 13 14 15 11 C 0.000000 12 C 2.550024 0.000000 13 C 2.526139 2.528856 0.000000 14 C 1.532107 3.909784 3.078681 0.000000 15 C 1.507282 2.896298 3.869159 2.494559 0.000000 16 C 3.170514 3.086915 1.393641 3.849592 4.491617 17 C 3.561999 3.642063 1.394810 3.622549 4.909170 18 C 3.672102 4.400803 5.887061 4.292289 2.217468 19 C 4.449651 4.387730 2.448794 4.871452 5.830569 20 C 4.739876 4.801608 2.438290 4.685731 6.164766 21 C 4.828286 2.528850 3.454662 6.032441 5.409218 22 C 3.915571 4.543214 6.178592 4.770869 2.436467 23 C 5.074379 5.076018 2.792960 5.197893 6.527215 24 C 4.939034 5.509452 7.016578 5.349884 3.585025 25 C 5.612304 3.474089 4.081521 6.530612 6.170594 26 C 6.159487 6.689204 8.322402 6.587543 4.722765 27 C 5.220292 5.693049 7.001627 5.434527 4.122910 28 C 7.352165 7.800686 9.418708 7.671536 5.972016 29 C 6.581480 6.961984 8.269250 6.702081 5.507724 30 C 7.534780 7.920595 9.396807 7.722645 6.301286 31 C 8.915416 9.243535 10.698123 9.036440 7.718569 32 H 1.093615 2.824086 2.631999 2.150817 2.110657 33 H 2.842607 1.091717 3.462003 4.179841 2.621738 34 H 2.744590 1.089074 2.865159 4.224258 3.062788 35 H 2.166128 4.185475 3.545720 1.090457 2.752219 36 H 2.171153 4.246271 2.708452 1.092591 3.446980 37 H 2.164007 4.705904 4.020407 1.092515 2.726585 38 H 3.223503 2.422060 2.716992 3.776153 3.753188 39 H 3.745546 3.883459 2.129416 3.619054 4.932965 40 H 5.164526 5.067016 3.424222 5.655729 6.474242 41 H 5.619654 5.710767 3.422446 5.384861 7.020072 42 H 4.984805 2.864845 3.749568 6.270979 5.561886 43 H 4.950746 5.414048 7.177964 5.814511 3.496235 44 H 6.468160 4.457167 4.879811 7.254311 7.021535 45 H 6.339684 6.909249 8.604561 6.862943 4.847302 46 H 4.573969 5.045150 6.138839 4.715823 3.720027 47 H 8.288877 8.727410 10.410865 8.628996 6.866789 48 H 7.047604 7.361081 8.504293 7.054843 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627304 6.793875 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501192 4.154194 6.828253 4.223149 4.787191 22 C 6.651562 7.277221 1.367456 8.006407 8.546604 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895880 7.766023 1.475713 9.249692 9.138941 25 C 4.674022 4.182120 7.305840 5.286755 4.844187 26 C 9.119978 9.130657 2.510379 10.485492 10.497981 27 C 8.066259 7.523126 2.483068 9.373282 8.901616 28 C 10.307831 10.118163 3.780685 11.666193 11.498522 29 C 9.384158 8.687919 3.762729 10.673061 10.054899 30 C 10.427948 9.922259 4.269927 11.753224 11.299910 31 C 11.775212 11.141309 5.705402 13.085527 12.508573 32 H 2.753707 3.842859 4.310543 3.981003 4.812579 33 H 4.137415 4.473394 3.607796 5.461297 5.725697 34 H 2.924678 4.164671 4.682032 4.205551 5.163158 35 H 4.574993 3.832664 4.105487 5.597507 4.991579 36 H 3.392021 2.997372 5.355286 4.177810 3.849502 37 H 4.569205 4.624490 4.322859 5.536296 5.579603 38 H 3.998268 2.880392 4.907287 5.047642 4.194135 39 H 3.349862 1.083013 6.583167 3.865744 2.146275 40 H 2.151708 3.865138 8.644309 1.082415 3.409401 41 H 3.838669 2.163406 8.899502 3.399194 1.083096 42 H 3.400912 4.638275 7.077394 4.050056 5.152020 43 H 7.568286 8.314299 2.211831 8.912763 9.570698 44 H 5.558720 4.721613 8.034077 6.054349 5.274897 45 H 9.259378 9.532729 2.740655 10.625301 10.872733 46 H 7.287500 6.550997 2.670797 8.552464 7.921230 47 H 11.248243 11.153810 4.655688 12.614215 12.531874 48 H 9.708697 8.758015 4.630041 10.943828 10.092809 21 22 23 24 25 21 C 0.000000 22 C 6.877811 0.000000 23 C 4.794273 8.840245 0.000000 24 C 7.829207 2.538728 9.780056 0.000000 25 C 2.089990 7.711079 5.337737 8.006548 0.000000 26 C 8.953516 3.033740 11.087585 1.400236 9.207837 27 C 7.896438 3.763316 9.716020 1.400044 7.711811 28 C 9.981647 4.413856 12.185005 2.421472 10.023968 29 C 9.041997 4.946631 10.945717 2.421408 8.664116 30 C 10.022740 5.209762 12.122473 2.794415 9.778580 31 C 11.253506 6.621345 13.393856 4.229914 10.857416 32 H 4.831885 4.222487 4.841611 5.693526 5.970057 33 H 3.241118 3.836192 6.112117 4.600637 3.883501 34 H 2.645704 4.503992 5.151869 5.938377 4.135604 35 H 6.340314 4.877276 5.743027 4.911812 6.511200 36 H 6.021310 5.792510 4.343455 6.409716 6.494495 37 H 6.910465 4.659550 5.958484 5.393233 7.551616 38 H 3.708021 5.652594 5.092811 5.579072 3.189902 39 H 4.607723 7.257092 3.370057 7.384755 4.200455 40 H 4.708906 8.511647 2.161046 9.969455 6.012569 41 H 5.595763 9.416794 2.143682 9.809146 5.324008 42 H 1.080353 6.922701 4.875010 8.198000 3.149384 43 H 7.616002 1.079835 9.810048 2.943345 8.514809 44 H 3.134032 8.550221 5.900643 8.599020 1.080329 45 H 9.170534 2.746965 11.342239 2.161771 9.649635 46 H 7.207722 4.023322 8.800269 2.145806 6.904769 47 H 10.881869 5.078140 13.181345 3.404476 10.986153 48 H 9.309438 5.884898 11.086370 3.404585 8.693281 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721332 2.454062 2.454857 1.435499 32 H 6.805352 6.145129 8.074223 7.523545 8.389470 33 H 5.741795 4.806988 6.813637 6.043989 6.944199 34 H 7.004572 6.341873 8.210297 7.650865 8.496002 35 H 6.207007 4.750952 7.156734 5.931196 7.039626 36 H 7.668317 6.413811 8.735352 7.651687 8.729730 37 H 6.494876 5.649414 7.608002 6.896036 7.784653 38 H 6.938006 5.164304 7.776911 6.238445 7.474467 39 H 8.777680 6.964118 9.657504 8.036323 9.329499 40 H 11.147352 10.200542 12.376765 11.527535 12.552381 41 H 11.190845 9.444738 12.118787 10.519536 11.815027 42 H 9.254159 8.431628 10.364881 9.635188 10.538950 43 H 2.931798 4.299627 4.260693 5.300773 5.285360 44 H 9.803709 8.153992 10.512395 8.986912 10.140201 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257815 3.317152 0.000000 34 H 9.859885 2.596400 1.778836 0.000000 35 H 8.288859 3.058563 4.272305 4.725602 0.000000 36 H 10.016875 2.494694 4.740898 4.534350 1.776170 37 H 9.103512 2.476308 4.895689 4.856782 1.774557 38 H 8.640397 4.034846 2.565182 3.477633 3.474086 39 H 10.479676 4.295679 4.508385 4.620564 3.509691 40 H 13.911350 4.513903 6.141286 4.680236 6.475791 41 H 12.960230 5.787058 6.573638 6.163880 5.544931 42 H 11.818202 4.753995 3.635541 2.542194 6.738458 43 H 6.625750 5.158462 4.667437 5.278369 5.935434 44 H 11.123576 6.907362 4.773285 5.187206 7.119067 45 H 4.584177 6.831621 6.000063 7.059208 6.641295 46 H 4.599203 5.581953 4.261001 5.806754 3.945545 47 H 2.674588 8.949801 7.729668 9.069241 8.158062 48 H 2.675618 8.054466 6.493977 8.154197 6.175053 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974354 4.811596 0.000000 39 H 3.131730 4.675460 2.403583 0.000000 40 H 4.990413 6.194781 6.024044 4.948079 0.000000 41 H 4.508976 6.276598 4.742860 2.495745 4.297129 42 H 6.247722 7.042056 4.524318 5.262437 4.303731 43 H 6.831715 5.626796 6.640853 8.315175 9.350483 44 H 7.181746 8.308140 3.714356 4.576899 6.810724 45 H 7.951006 6.659862 7.492052 9.290213 11.199491 46 H 5.617927 5.090156 4.205239 5.936269 9.431942 47 H 9.705069 8.495883 8.823627 10.718784 13.287643 48 H 7.919655 7.341712 6.292727 8.001143 11.855529 41 42 43 44 45 41 H 0.000000 42 H 6.050885 0.000000 43 H 10.459962 7.592902 0.000000 44 H 5.556110 4.165024 9.356877 0.000000 45 H 11.634950 9.349040 2.297753 10.327080 0.000000 46 H 8.420651 7.811910 4.764492 7.317396 4.293871 47 H 13.172281 11.218626 4.718788 11.484534 2.456188 48 H 10.454765 9.996430 6.316752 8.892823 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628130 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7642945716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7221504979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2334 2226. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000002876 -0.000001531 2 9 0.000000264 -0.000001789 -0.000000210 3 9 -0.000000078 0.000001400 0.000000081 4 8 -0.000000285 0.000001221 0.000000736 5 7 0.000000416 -0.000000557 0.000002450 6 7 -0.000000354 -0.000000244 -0.000001063 7 7 -0.000000523 0.000000166 0.000003502 8 7 -0.000000167 -0.000000764 0.000004284 9 7 -0.000000285 0.000001425 -0.000000087 10 6 -0.000000072 0.000000044 -0.000000210 11 6 0.000000023 -0.000000220 -0.000001463 12 6 0.000000128 -0.000001066 0.000001240 13 6 -0.000000151 0.000000508 0.000000351 14 6 -0.000000096 0.000000978 -0.000002207 15 6 0.000000422 -0.000000625 -0.000001932 16 6 0.000000224 -0.000000293 -0.000000810 17 6 -0.000000143 0.000001831 0.000000543 18 6 0.000000259 -0.000001236 -0.000001408 19 6 0.000000082 -0.000000274 -0.000000093 20 6 -0.000000112 0.000002182 0.000000298 21 6 0.000000283 -0.000001418 0.000003043 22 6 0.000000186 -0.000002413 -0.000001624 23 6 -0.000000443 0.000001053 0.000000153 24 6 -0.000000079 -0.000000525 -0.000001125 25 6 0.000000453 0.000000734 0.000003874 26 6 0.000000027 -0.000001280 -0.000001361 27 6 -0.000000187 0.000000633 -0.000000253 28 6 0.000000212 -0.000000765 -0.000001164 29 6 -0.000000346 0.000001379 -0.000000269 30 6 -0.000000174 0.000000418 -0.000000361 31 6 0.000000333 0.000001463 -0.000000468 32 1 -0.000000003 -0.000001000 -0.000001757 33 1 0.000000168 -0.000001191 0.000001205 34 1 0.000000351 -0.000002040 0.000000760 35 1 -0.000000198 0.000001728 -0.000002154 36 1 -0.000000130 0.000001291 -0.000002416 37 1 -0.000000029 0.000000523 -0.000003495 38 1 -0.000000176 0.000001320 0.000001409 39 1 -0.000000492 0.000002541 0.000000435 40 1 0.000000102 -0.000001011 -0.000000403 41 1 -0.000000433 0.000003177 0.000000510 42 1 0.000000396 -0.000002343 0.000002721 43 1 0.000000428 -0.000003377 -0.000001568 44 1 -0.000000181 0.000001274 0.000004991 45 1 0.000000318 -0.000002285 -0.000001802 46 1 -0.000000258 0.000001333 -0.000000179 47 1 0.000000191 -0.000001353 -0.000001416 48 1 -0.000000283 0.000002327 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000131 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 95 101 102 120 144 162 163 169 DE= 4.55D-12 DEPred=-3.28D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00237 0.00273 0.00353 0.00426 0.00505 Eigenvalues --- 0.00617 0.01003 0.01144 0.01519 0.01703 Eigenvalues --- 0.01756 0.01817 0.01885 0.02054 0.02097 Eigenvalues --- 0.02122 0.02151 0.02183 0.02190 0.02197 Eigenvalues --- 0.02216 0.02221 0.02232 0.02263 0.02275 Eigenvalues --- 0.02282 0.02314 0.02339 0.02399 0.02485 Eigenvalues --- 0.02536 0.02765 0.02903 0.03887 0.04426 Eigenvalues --- 0.04980 0.05239 0.05555 0.05592 0.05620 Eigenvalues --- 0.05684 0.05964 0.06525 0.07003 0.07156 Eigenvalues --- 0.07903 0.08213 0.08571 0.09257 0.12388 Eigenvalues --- 0.13068 0.14429 0.14861 0.15477 0.15600 Eigenvalues --- 0.15907 0.15972 0.15990 0.16002 0.16007 Eigenvalues --- 0.16037 0.16055 0.16131 0.16413 0.16510 Eigenvalues --- 0.17562 0.19454 0.20064 0.21350 0.21841 Eigenvalues --- 0.22162 0.22654 0.22772 0.23220 0.23821 Eigenvalues --- 0.24078 0.24294 0.24462 0.24952 0.25020 Eigenvalues --- 0.25176 0.25482 0.25825 0.26420 0.27311 Eigenvalues --- 0.28138 0.29303 0.29912 0.31535 0.32247 Eigenvalues --- 0.32613 0.33339 0.33761 0.34420 0.34518 Eigenvalues --- 0.34573 0.34677 0.34751 0.34953 0.35282 Eigenvalues --- 0.35446 0.35504 0.35549 0.35582 0.35656 Eigenvalues --- 0.35712 0.35760 0.36034 0.36102 0.36456 Eigenvalues --- 0.36968 0.39705 0.42006 0.42476 0.42720 Eigenvalues --- 0.42967 0.43723 0.44459 0.45930 0.46114 Eigenvalues --- 0.46553 0.46761 0.47472 0.47702 0.47861 Eigenvalues --- 0.48456 0.49145 0.49320 0.50650 0.51311 Eigenvalues --- 0.52592 0.53660 0.55041 0.55900 0.61688 Eigenvalues --- 0.64018 0.66880 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.94969797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36680562D-03 Quartic linear search produced a step of -0.49275. Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92190 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11388 0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 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0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 -0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 -0.00000 -0.00001 -0.00000 -0.00001 3.14112 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 0.00000 0.00000 3.12240 D5 -2.83762 -0.00000 -0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 -0.00000 -0.00000 -0.75214 D7 1.36228 0.00000 -0.00000 0.00000 -0.00000 1.36228 D8 3.03667 0.00000 -0.00000 0.00000 -0.00000 3.03667 D9 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 0.00000 0.00000 -1.03001 D11 1.05495 -0.00000 -0.00000 0.00000 -0.00000 1.05495 D12 3.11939 0.00000 -0.00000 0.00000 -0.00000 3.11939 D13 1.96928 -0.00000 -0.00001 0.00000 -0.00000 1.96928 D14 -2.22894 -0.00000 -0.00001 0.00000 -0.00001 -2.22895 D15 -0.16451 -0.00000 -0.00001 0.00000 -0.00001 -0.16451 D16 -0.01686 -0.00000 -0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D18 -3.02802 0.00000 0.00000 -0.00000 0.00000 -3.02802 D19 0.11923 -0.00000 0.00000 -0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.14001 0.00000 0.00001 0.00000 0.00001 -3.14000 D22 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D23 -3.12654 -0.00000 -0.00001 -0.00000 -0.00001 -3.12655 D24 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00000 0.00001 -0.91327 D31 1.25626 -0.00000 0.00000 0.00000 0.00000 1.25626 D32 -2.98095 0.00000 0.00000 0.00000 0.00001 -2.98095 D33 -2.98383 0.00000 0.00000 0.00001 0.00001 -2.98382 D34 -0.81430 -0.00000 0.00000 0.00000 0.00001 -0.81429 D35 1.23168 0.00000 0.00000 0.00000 0.00001 1.23168 D36 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D37 -2.93106 -0.00000 0.00000 0.00000 0.00000 -2.93105 D38 -0.88508 -0.00000 0.00000 0.00000 0.00001 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99523 0.00000 0.00000 -0.00000 0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 0.00000 -0.90284 D45 -0.88562 -0.00000 0.00000 -0.00000 0.00000 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00000 0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D49 0.07175 0.00000 0.00001 0.00000 0.00001 0.07176 D50 1.15600 -0.00000 0.00000 0.00000 0.00000 1.15600 D51 -1.99053 0.00000 0.00001 0.00000 0.00001 -1.99051 D52 -0.96256 0.00000 0.00000 0.00000 0.00001 -0.96256 D53 2.17410 0.00000 0.00001 0.00000 0.00001 2.17411 D54 1.11831 0.00000 -0.00000 0.00000 -0.00000 1.11830 D55 -0.98359 0.00000 -0.00000 0.00000 -0.00000 -0.98359 D56 -3.07229 0.00000 -0.00001 0.00000 -0.00000 -3.07229 D57 -1.07045 -0.00000 -0.00001 0.00000 -0.00000 -1.07046 D58 3.11084 -0.00000 -0.00001 0.00000 -0.00000 3.11083 D59 1.02214 -0.00000 -0.00001 0.00000 -0.00000 1.02213 D60 -3.12344 -0.00000 -0.00000 0.00000 -0.00000 -3.12344 D61 1.05785 -0.00000 -0.00001 0.00000 -0.00000 1.05785 D62 -1.03085 -0.00000 -0.00001 0.00000 -0.00000 -1.03085 D63 1.93025 0.00000 0.00001 0.00000 0.00001 1.93026 D64 -1.21956 -0.00000 -0.00000 0.00000 0.00000 -1.21956 D65 -2.17297 0.00000 0.00001 0.00000 0.00001 -2.17296 D66 0.96041 -0.00000 0.00000 0.00000 0.00000 0.96041 D67 -0.10466 0.00000 0.00001 0.00000 0.00001 -0.10465 D68 3.02872 -0.00000 -0.00000 0.00000 0.00000 3.02872 D69 -0.00296 0.00000 0.00001 0.00000 0.00001 -0.00296 D70 3.13220 0.00000 0.00001 0.00000 0.00001 3.13221 D71 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13424 -0.00000 -0.00001 -0.00000 -0.00001 -3.13425 D74 0.01504 -0.00000 -0.00000 -0.00000 -0.00001 0.01504 D75 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 -0.00000 -0.00000 -0.00000 -0.00720 D85 0.00350 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13051 0.00000 0.00000 0.00000 0.00001 3.13052 D88 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D89 -2.92872 0.00000 0.00002 -0.00002 0.00000 -2.92871 D90 0.21460 0.00000 0.00002 -0.00002 -0.00000 0.21460 D91 0.22798 0.00000 0.00002 -0.00002 -0.00000 0.22798 D92 -2.91189 -0.00000 0.00002 -0.00002 -0.00001 -2.91190 D93 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13018 -0.00000 -0.00001 -0.00000 -0.00001 -3.13019 D102 0.02509 -0.00000 -0.00000 -0.00000 -0.00001 0.02508 D103 0.00970 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13220 0.00000 0.00001 0.00000 0.00001 3.13220 D106 -0.00741 0.00000 0.00000 0.00000 0.00001 -0.00740 D107 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14108 -0.00000 -0.00000 -0.00000 -0.00001 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.410662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710387 2.595241 2 9 0 -3.549827 -0.978249 1.772328 3 9 0 -6.993195 -0.951963 -1.392013 4 8 0 -0.814881 0.230080 -1.271357 5 7 0 -2.110077 2.017340 0.699228 6 7 0 1.553243 -1.056728 0.251087 7 7 0 -1.842790 2.724427 -0.423197 8 7 0 -3.649880 3.570806 0.627744 9 7 0 8.624515 1.004092 -1.666996 10 6 0 -1.512280 -0.225113 -0.138772 11 6 0 -0.879979 -1.585539 0.283921 12 6 0 -1.358412 0.815090 0.998548 13 6 0 -2.998293 -0.432524 -0.467527 14 6 0 -0.817010 -2.562811 -0.894351 15 6 0 0.486855 -1.414927 0.895930 16 6 0 -3.943198 -0.794316 0.490855 17 6 0 -3.470602 -0.256775 -1.768116 18 6 0 2.655278 -0.988013 1.077171 19 6 0 -5.286952 -0.974733 0.214117 20 6 0 -4.810345 -0.427842 -2.099000 21 6 0 -3.193745 2.528163 1.301885 22 6 0 2.412466 -1.306183 2.384743 23 6 0 -5.696824 -0.783837 -1.096128 24 6 0 3.949622 -0.574733 0.501323 25 6 0 -2.793010 3.643550 -0.419563 26 6 0 5.148103 -0.723112 1.210046 27 6 0 3.983971 -0.018765 -0.783139 28 6 0 6.352213 -0.316781 0.658002 29 6 0 5.183004 0.389034 -1.346145 30 6 0 6.372902 0.242802 -0.624783 31 6 0 7.618173 0.663658 -1.201705 32 1 0 -1.534009 -2.002974 1.054626 33 1 0 -0.303004 1.077041 1.095196 34 1 0 -1.721720 0.427226 1.949154 35 1 0 -0.154819 -2.176463 -1.669809 36 1 0 -1.811706 -2.712818 -1.320770 37 1 0 -0.436273 -3.529586 -0.556753 38 1 0 -1.005250 1.178543 -1.369902 39 1 0 -2.756059 0.014982 -2.535250 40 1 0 -5.984593 -1.252064 0.993865 41 1 0 -5.164912 -0.289019 -3.112957 42 1 0 -3.601815 2.117722 2.214124 43 1 0 3.096821 -1.312840 3.220003 44 1 0 -2.862524 4.390561 -1.196899 45 1 0 5.149716 -1.170909 2.197673 46 1 0 3.056684 0.090692 -1.332894 47 1 0 7.276189 -0.436284 1.212129 48 1 0 5.201969 0.821295 -2.340144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446273 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603204 4.266616 6.291530 0.000000 5 N 5.071080 3.492561 6.085630 2.958892 0.000000 6 N 2.560267 5.325566 8.703583 3.095435 4.803191 7 N 5.961702 4.630779 6.401650 2.828028 1.353237 8 N 7.154731 4.691907 5.976003 4.775381 2.188460 9 N 9.349833 12.805203 15.742129 9.479336 11.038893 10 C 3.851542 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116448 6.370367 2.391568 3.829668 12 C 3.661427 2.935490 6.370874 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855185 14 C 3.922255 4.134042 6.402168 2.818222 5.018895 15 C 1.745966 4.153741 7.835826 3.016239 4.308504 16 C 5.231398 1.353049 3.587831 3.733784 3.362909 17 C 6.247537 3.614075 3.610181 2.745296 3.620831 18 C 2.535068 6.243931 9.959478 4.363638 5.646557 19 C 6.538397 2.333588 2.343382 4.863911 4.390941 20 C 7.394977 4.108410 2.353587 4.132988 4.593522 21 C 5.937442 3.555705 5.814137 4.190675 1.341071 22 C 1.716224 6.002628 10.141786 5.113017 5.860049 23 C 7.493170 3.588235 1.340296 4.989199 4.892305 24 C 3.982660 7.617088 11.111808 5.146903 6.593783 25 C 7.096641 5.170898 6.301267 4.036128 2.088695 26 C 4.708264 8.719819 12.419106 6.528637 7.775101 27 C 4.968185 8.013061 11.033575 4.830037 6.593980 28 C 6.082094 9.986474 13.516876 7.442359 8.778393 29 C 6.286814 9.373190 12.249907 6.000457 7.747514 30 C 6.761083 10.280937 13.441304 7.216816 8.767151 31 C 8.192487 11.673259 14.701651 8.444480 10.004242 32 H 2.777003 2.372484 6.073992 3.303615 4.076897 33 H 3.338459 3.901869 7.420358 2.565138 2.075203 34 H 3.336931 2.312705 6.391714 3.351554 2.059515 35 H 4.386440 4.980974 6.952695 2.527033 5.198400 36 H 4.789850 3.949310 5.472980 3.107531 5.152069 37 H 3.830208 4.650608 7.094719 3.845659 5.928533 38 H 5.213139 4.582601 6.355709 0.972386 2.491089 39 H 6.453405 4.491303 4.493918 2.326342 3.858572 40 H 6.945148 2.570810 2.607633 5.835572 5.078158 41 H 8.347634 5.191295 2.596876 4.752234 5.402228 42 H 5.814326 3.127767 5.824831 4.845490 2.128442 43 H 2.453391 6.810701 11.099970 6.152587 6.675042 44 H 8.044193 6.173558 6.755967 4.637671 3.129481 45 H 4.442695 8.712066 12.664283 7.040834 8.069379 46 H 4.894767 7.377739 10.103994 3.874562 5.876812 47 H 6.784173 10.854040 14.514228 8.489826 9.715212 48 H 7.107572 9.835889 12.359831 6.139570 8.008391 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973409 2.255306 0.000000 9 N 7.611104 10.680406 12.748122 0.000000 10 C 3.200157 2.981597 4.423334 10.324777 0.000000 11 C 2.490239 4.472451 5.863315 10.042294 1.558599 12 C 3.541206 2.429310 3.603095 10.334393 1.548933 13 C 4.650002 3.362066 4.201290 11.772521 1.536012 14 C 3.032889 5.406394 6.925546 10.122360 2.553259 15 C 1.296654 4.929665 6.483983 8.868018 2.546135 16 C 5.507922 4.198660 4.377107 12.877810 2.574837 17 C 5.473219 3.653237 4.519144 12.161080 2.547703 18 C 1.378992 6.022120 7.793577 6.865182 4.407842 19 C 6.840786 5.094330 4.849022 14.176856 3.864532 20 C 6.812757 4.642358 4.977047 13.517859 3.841982 21 C 6.040655 2.199888 1.322737 12.280403 3.533178 22 C 2.313651 6.499042 7.976473 7.768108 4.789621 23 C 7.379223 5.254933 5.111226 14.443799 4.328870 24 C 2.457147 6.729876 8.657593 5.389704 5.510384 25 C 6.436792 1.322013 1.355127 11.784850 4.084809 26 C 3.735494 7.964018 9.807207 4.831774 6.813810 27 C 2.838209 6.450257 8.552854 4.833434 5.537740 28 C 4.872701 8.807725 10.731082 3.509085 7.905283 29 C 4.220965 7.461078 9.593736 3.510731 6.830941 30 C 5.068041 8.584678 10.634876 2.595290 7.913990 31 C 6.469445 9.714045 11.779958 1.159790 9.234983 32 H 3.327488 4.962622 5.977137 10.938248 2.141369 33 H 2.951464 2.718517 4.199876 9.345353 2.163476 34 H 3.976296 3.304518 3.917400 10.975149 2.197464 35 H 2.803770 5.331230 7.108116 9.337700 2.827462 36 H 4.066479 5.510919 6.830778 11.083772 2.770460 37 H 3.275028 6.411615 7.883266 10.192387 3.500291 38 H 3.764297 1.996867 4.087490 9.635926 1.934687 39 H 5.242358 3.554704 4.842244 11.456425 2.710671 40 H 7.576862 5.913972 5.370755 15.019868 4.726423 41 H 7.552469 5.229929 5.584480 13.925202 4.710794 42 H 6.364375 3.227649 2.151829 12.875807 3.923156 43 H 3.355992 7.346576 8.722831 7.733455 5.805887 44 H 7.160211 2.101066 2.149709 11.985041 4.924149 45 H 4.091069 8.422455 10.118371 5.633872 7.122899 46 H 2.466963 5.636396 7.805979 5.652138 4.732979 47 H 5.836152 9.788778 11.652350 3.490276 8.894195 48 H 4.853313 7.544881 9.732595 3.492902 7.142978 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909782 3.078684 0.000000 15 C 1.507282 2.896294 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849600 4.491616 17 C 3.561993 3.642069 1.394810 3.622542 4.909167 18 C 3.672101 4.400804 5.887064 4.292282 2.217468 19 C 4.449648 4.387735 2.448794 4.871455 5.830565 20 C 4.739868 4.801617 2.438290 4.685722 6.164760 21 C 4.828282 2.528849 3.454662 6.032440 5.409212 22 C 3.915571 4.543221 6.178595 4.770859 2.436467 23 C 5.074372 5.076027 2.792961 5.197888 6.527209 24 C 4.939033 5.509453 7.016582 5.349874 3.585024 25 C 5.612302 3.474089 4.081522 6.530613 6.170593 26 C 6.159485 6.689210 8.322406 6.587530 4.722765 27 C 5.220288 5.693048 7.001630 5.434516 4.122907 28 C 7.352162 7.800695 9.418714 7.671520 5.972015 29 C 6.581476 6.961986 8.269253 6.702066 5.507721 30 C 7.534776 7.920602 9.396812 7.722627 6.301284 31 C 8.915412 9.243546 10.698130 9.036420 7.718568 32 H 1.093615 2.824086 2.631994 2.150818 2.110657 33 H 2.842604 1.091717 3.462003 4.179835 2.621734 34 H 2.744586 1.089074 2.865163 4.224257 3.062779 35 H 2.166127 4.185470 3.545723 1.090457 2.752217 36 H 2.171153 4.246274 2.708459 1.092591 3.446979 37 H 2.164008 4.705902 4.020411 1.092515 2.726579 38 H 3.223503 2.422060 2.716991 3.776151 3.753193 39 H 3.745539 3.883467 2.129417 3.619043 4.932963 40 H 5.164524 5.067020 3.424223 5.655734 6.474238 41 H 5.619643 5.710777 3.422446 5.384848 7.020065 42 H 4.984798 2.864844 3.749566 6.270976 5.561876 43 H 4.950746 5.414060 7.177969 5.814501 3.496235 44 H 6.468159 4.457167 4.879813 7.254312 7.021536 45 H 6.339684 6.909257 8.604566 6.862932 4.847304 46 H 4.573965 5.045142 6.138840 4.715815 3.720023 47 H 8.288874 8.727422 10.410871 8.628978 6.866788 48 H 7.047599 7.361080 8.504296 7.054828 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627305 6.793878 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501187 4.154207 6.828254 4.223154 4.787210 22 C 6.651562 7.277224 1.367455 8.006405 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895881 7.766027 1.475713 9.249692 9.138943 25 C 4.674018 4.182136 7.305849 5.286760 4.844211 26 C 9.119981 9.130662 2.510379 10.485493 10.497983 27 C 8.066260 7.523130 2.483067 9.373282 8.901620 28 C 10.307835 10.118169 3.780686 11.666195 11.498526 29 C 9.384160 8.687924 3.762728 10.673063 10.054904 30 C 10.427951 9.922266 4.269927 11.753227 11.299915 31 C 11.775217 11.141317 5.705403 13.085532 12.508580 32 H 2.753704 3.842847 4.310543 3.980995 4.812565 33 H 4.137416 4.473398 3.607798 5.461301 5.725703 34 H 2.924682 4.164678 4.682026 4.205558 5.163168 35 H 4.574999 3.832660 4.105479 5.597511 4.991573 36 H 3.392034 2.997365 5.355280 4.177817 3.849492 37 H 4.569213 4.624483 4.322845 5.536299 5.579593 38 H 3.998265 2.880395 4.907301 5.047642 4.194139 39 H 3.349861 1.083013 6.583172 3.865743 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899503 3.399194 1.083096 42 H 3.400906 4.638285 7.077391 4.050061 5.152037 43 H 7.568287 8.314303 2.211832 8.912761 9.570699 44 H 5.558716 4.721630 8.034089 6.054354 5.274922 45 H 9.259380 9.532733 2.740656 10.625301 10.872735 46 H 7.287499 6.551001 2.670795 8.552464 7.921233 47 H 11.248247 11.153816 4.655689 12.614217 12.531877 48 H 9.708698 8.758021 4.630040 10.943830 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794290 8.840243 0.000000 24 C 7.829212 2.538728 9.780056 0.000000 25 C 2.089990 7.711094 5.337755 8.006561 0.000000 26 C 8.953527 3.033743 11.087586 1.400236 9.207857 27 C 7.896441 3.763317 9.716023 1.400044 7.711823 28 C 9.981663 4.413860 12.185007 2.421472 10.023994 29 C 9.042006 4.946632 10.945721 2.421408 8.664135 30 C 10.022757 5.209765 12.122477 2.794416 9.778606 31 C 11.253529 6.621350 13.393862 4.229915 10.857450 32 H 4.831880 4.222487 4.841598 5.693525 5.970054 33 H 3.241120 3.836205 6.112124 4.600639 3.883502 34 H 2.645704 4.503991 5.151880 5.938372 4.135604 35 H 6.340311 4.877267 5.743025 4.911801 6.511200 36 H 6.021315 5.792502 4.343452 6.409707 6.494501 37 H 6.910464 4.659532 5.958479 5.393214 7.551616 38 H 3.708022 5.652611 5.092814 5.579088 3.189904 39 H 4.607738 7.257098 3.370056 7.384762 4.200477 40 H 4.708909 8.511643 2.161045 9.969454 6.012571 41 H 5.595788 9.416793 2.143682 9.809149 5.324039 42 H 1.080353 6.922703 4.875026 8.198000 3.149385 43 H 7.616015 1.079835 9.810047 2.943347 8.514830 44 H 3.134032 8.550238 5.900662 8.599037 1.080329 45 H 9.170546 2.746968 11.342239 2.161771 9.649654 46 H 7.207717 4.023321 8.800271 2.145806 6.904773 47 H 10.881889 5.078144 13.181347 3.404476 10.986183 48 H 9.309446 5.884900 11.086375 3.404585 8.693298 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145126 8.074221 7.523541 8.389467 33 H 5.741804 4.806984 6.813648 6.043988 6.944207 34 H 7.004571 6.341865 8.210299 7.650861 8.496003 35 H 6.206994 4.750940 7.156716 5.931180 7.039607 36 H 7.668305 6.413801 8.735337 7.651673 8.729713 37 H 6.494854 5.649396 7.607975 6.896013 7.784626 38 H 6.938024 5.164317 7.776931 6.238460 7.474486 39 H 8.777687 6.964126 9.657512 8.036331 9.329508 40 H 11.147351 10.200541 12.376766 11.527536 12.552383 41 H 11.190848 9.444743 12.118790 10.519542 11.815033 42 H 9.254165 8.431626 10.364892 9.635192 10.538961 43 H 2.931802 4.299629 4.260700 5.300778 5.285367 44 H 9.803733 8.154008 10.512426 8.986936 10.140232 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257826 3.317153 0.000000 34 H 9.859889 2.596399 1.778836 0.000000 35 H 8.288837 3.058563 4.272294 4.725597 0.000000 36 H 10.016855 2.494695 4.740897 4.534355 1.776170 37 H 9.103481 2.476310 4.895682 4.856779 1.774557 38 H 8.640418 4.034845 2.565182 3.477634 3.474082 39 H 10.479686 4.295668 4.508390 4.620572 3.509683 40 H 13.911354 4.513896 6.141290 4.680243 6.475796 41 H 12.960237 5.787042 6.573646 6.163891 5.544922 42 H 11.818220 4.753987 3.635542 2.542193 6.738453 43 H 6.625758 5.158461 4.667456 5.278373 5.935425 44 H 11.123616 6.907359 4.773286 5.187207 7.119068 45 H 4.584178 6.831622 6.000074 7.059209 6.641283 46 H 4.599205 5.581949 4.260987 5.806741 3.945536 47 H 2.674588 8.949799 7.729683 9.069246 8.158043 48 H 2.675619 8.054461 6.493974 8.154191 6.175036 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974353 4.811593 0.000000 39 H 3.131717 4.675449 2.403590 0.000000 40 H 4.990423 6.194787 6.024044 4.948079 0.000000 41 H 4.508961 6.276583 4.742865 2.495743 4.297129 42 H 6.247726 7.042053 4.524317 5.262449 4.303733 43 H 6.831705 5.626775 6.640873 8.315182 9.350479 44 H 7.181752 8.308142 3.714358 4.576922 6.810726 45 H 7.950995 6.659841 7.492071 9.290219 11.199490 46 H 5.617921 5.090143 4.205247 5.936276 9.431940 47 H 9.705052 8.495854 8.823649 10.718792 13.287644 48 H 7.919641 7.341690 6.292739 8.001151 11.855530 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459963 7.592909 0.000000 44 H 5.556145 4.165025 9.356901 0.000000 45 H 11.634951 9.349046 2.297756 10.327103 0.000000 46 H 8.420656 7.811901 4.764492 7.317403 4.293870 47 H 13.172284 11.218641 4.718795 11.484570 2.456188 48 H 10.454772 9.996434 6.316756 8.892846 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7636479069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7215038496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2389 902. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2612 2105. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000357 -0.000002611 -0.000001822 2 9 0.000000246 -0.000001824 -0.000000370 3 9 -0.000000220 0.000001416 0.000000077 4 8 -0.000000212 0.000001287 0.000000414 5 7 0.000000097 -0.000000773 0.000002471 6 7 -0.000000094 -0.000000513 -0.000001260 7 7 0.000000046 0.000000460 0.000003290 8 7 0.000000010 -0.000000688 0.000004202 9 7 -0.000000286 0.000001549 -0.000000055 10 6 -0.000000039 0.000000119 0.000000211 11 6 0.000000100 -0.000000403 -0.000001375 12 6 0.000000136 -0.000001003 0.000001149 13 6 -0.000000028 0.000000561 0.000000003 14 6 -0.000000154 0.000000914 -0.000002400 15 6 0.000000081 -0.000000914 -0.000001389 16 6 0.000000075 -0.000000481 -0.000000230 17 6 -0.000000236 0.000001774 0.000000338 18 6 0.000000208 -0.000001100 -0.000001235 19 6 -0.000000013 -0.000000244 -0.000000168 20 6 -0.000000271 0.000002158 0.000000322 21 6 0.000000302 -0.000001361 0.000003089 22 6 0.000000296 -0.000002446 -0.000001476 23 6 -0.000000103 0.000001143 0.000000098 24 6 0.000000145 -0.000000530 -0.000000997 25 6 -0.000000052 0.000000480 0.000004154 26 6 0.000000191 -0.000001360 -0.000001333 27 6 -0.000000114 0.000000834 -0.000000509 28 6 0.000000074 -0.000000808 -0.000000981 29 6 -0.000000268 0.000001315 -0.000000310 30 6 -0.000000210 0.000000529 -0.000000531 31 6 0.000000099 0.000001261 -0.000000384 32 1 0.000000145 -0.000001076 -0.000001780 33 1 0.000000102 -0.000001124 0.000001221 34 1 0.000000313 -0.000001984 0.000000725 35 1 -0.000000269 0.000001682 -0.000002121 36 1 -0.000000211 0.000001318 -0.000002426 37 1 -0.000000080 0.000000550 -0.000003457 38 1 -0.000000177 0.000001421 0.000001410 39 1 -0.000000349 0.000002618 0.000000496 40 1 0.000000143 -0.000001013 -0.000000350 41 1 -0.000000433 0.000003203 0.000000515 42 1 0.000000313 -0.000002282 0.000002743 43 1 0.000000456 -0.000003326 -0.000001686 44 1 -0.000000138 0.000001233 0.000004963 45 1 0.000000296 -0.000002279 -0.000001839 46 1 -0.000000172 0.000001311 -0.000000245 47 1 0.000000195 -0.000001305 -0.000001351 48 1 -0.000000297 0.000002313 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004963 RMS 0.000001366 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 0.000000063 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 95 101 102 120 162 163 170 DE= 9.09D-12 DEPred=-3.41D-11 R=-2.67D-01 Trust test=-2.67D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00275 0.00351 0.00428 0.00508 Eigenvalues --- 0.00629 0.01003 0.01146 0.01519 0.01719 Eigenvalues --- 0.01766 0.01867 0.01883 0.02063 0.02095 Eigenvalues --- 0.02125 0.02152 0.02183 0.02191 0.02197 Eigenvalues --- 0.02216 0.02220 0.02233 0.02262 0.02274 Eigenvalues --- 0.02282 0.02312 0.02336 0.02419 0.02484 Eigenvalues --- 0.02539 0.02770 0.03020 0.03905 0.04409 Eigenvalues --- 0.04982 0.05264 0.05576 0.05601 0.05628 Eigenvalues --- 0.05684 0.05900 0.06530 0.06907 0.07186 Eigenvalues --- 0.07979 0.08274 0.08594 0.09261 0.12406 Eigenvalues --- 0.12971 0.14376 0.14919 0.15456 0.15639 Eigenvalues --- 0.15906 0.15954 0.15990 0.16001 0.16007 Eigenvalues --- 0.16037 0.16053 0.16128 0.16432 0.16470 Eigenvalues --- 0.17551 0.19436 0.20372 0.21313 0.21842 Eigenvalues --- 0.22128 0.22641 0.22756 0.23220 0.23797 Eigenvalues --- 0.24168 0.24313 0.24438 0.24954 0.25026 Eigenvalues --- 0.25161 0.25502 0.25825 0.26438 0.27344 Eigenvalues --- 0.28153 0.29430 0.29920 0.31519 0.32251 Eigenvalues --- 0.32650 0.33430 0.33789 0.34383 0.34521 Eigenvalues --- 0.34596 0.34675 0.34770 0.34936 0.35290 Eigenvalues --- 0.35426 0.35502 0.35523 0.35587 0.35657 Eigenvalues --- 0.35711 0.35762 0.36031 0.36102 0.36415 Eigenvalues --- 0.37126 0.39958 0.42050 0.42382 0.42626 Eigenvalues --- 0.42981 0.43711 0.44516 0.45904 0.46203 Eigenvalues --- 0.46594 0.46793 0.47401 0.47712 0.47860 Eigenvalues --- 0.48625 0.49144 0.49467 0.50563 0.51213 Eigenvalues --- 0.52645 0.53659 0.55002 0.55846 0.61580 Eigenvalues --- 0.64042 0.66717 1.28254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.73483777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49580 0.50420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.813971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710351 2.595249 2 9 0 -3.549835 -0.978256 1.772323 3 9 0 -6.993184 -0.951990 -1.392038 4 8 0 -0.814880 0.230102 -1.271343 5 7 0 -2.110100 2.017346 0.699243 6 7 0 1.553249 -1.056717 0.251090 7 7 0 -1.842813 2.724439 -0.423178 8 7 0 -3.649920 3.570794 0.627752 9 7 0 8.624534 1.004033 -1.667018 10 6 0 -1.512282 -0.225100 -0.138763 11 6 0 -0.879974 -1.585523 0.283926 12 6 0 -1.358427 0.815100 0.998562 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817001 -2.562793 -0.894348 15 6 0 0.486859 -1.414907 0.895935 16 6 0 -3.943199 -0.794322 0.490849 17 6 0 -3.470594 -0.256771 -1.768118 18 6 0 2.655284 -0.987998 1.077173 19 6 0 -5.286951 -0.974749 0.214102 20 6 0 -4.810334 -0.427847 -2.099011 21 6 0 -3.193778 2.528153 1.301893 22 6 0 2.412471 -1.306154 2.384748 23 6 0 -5.696816 -0.783853 -1.096145 24 6 0 3.949630 -0.574730 0.501321 25 6 0 -2.793043 3.643551 -0.419548 26 6 0 5.148111 -0.723121 1.210041 27 6 0 3.983982 -0.018766 -0.783143 28 6 0 6.352224 -0.316805 0.657992 29 6 0 5.183017 0.389018 -1.346153 30 6 0 6.372916 0.242774 -0.624794 31 6 0 7.618190 0.663613 -1.201722 32 1 0 -1.534002 -2.002964 1.054631 33 1 0 -0.303021 1.077059 1.095214 34 1 0 -1.721734 0.427230 1.949165 35 1 0 -0.154816 -2.176438 -1.669807 36 1 0 -1.811697 -2.712808 -1.320763 37 1 0 -0.436253 -3.529565 -0.556753 38 1 0 -1.005257 1.178564 -1.369886 39 1 0 -2.756050 0.014994 -2.535247 40 1 0 -5.984594 -1.252089 0.993844 41 1 0 -5.164896 -0.289025 -3.112969 42 1 0 -3.601850 2.117704 2.214128 43 1 0 3.096825 -1.312805 3.220008 44 1 0 -2.862559 4.390565 -1.196882 45 1 0 5.149722 -1.170916 2.197668 46 1 0 3.056694 0.090700 -1.332895 47 1 0 7.276201 -0.436317 1.212117 48 1 0 5.201984 0.821277 -2.340153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603195 4.266616 6.291530 0.000000 5 N 5.071070 3.492559 6.085633 2.958892 0.000000 6 N 2.560267 5.325577 8.703583 3.095438 4.803210 7 N 5.961691 4.630777 6.401652 2.828029 1.353237 8 N 7.154723 4.691899 5.975997 4.775378 2.188461 9 N 9.349833 12.805226 15.742133 9.479350 11.038947 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829669 12 C 3.661418 2.935490 6.370876 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419188 2.855184 14 C 3.922261 4.134038 6.402157 2.818225 5.018895 15 C 1.745966 4.153748 7.835826 3.016235 4.308508 16 C 5.231401 1.353049 3.587831 3.733784 3.362909 17 C 6.247534 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243943 9.959480 4.363637 5.646574 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394976 4.108410 2.353587 4.132987 4.593523 21 C 5.937434 3.555698 5.814134 4.190673 1.341071 22 C 1.716224 6.002639 10.141789 5.113011 5.860053 23 C 7.493172 3.588235 1.340296 4.989198 4.892307 24 C 3.982660 7.617103 11.111810 5.146907 6.593812 25 C 7.096631 5.170893 6.301264 4.036127 2.088695 26 C 4.708263 8.719835 12.419108 6.528642 7.775133 27 C 4.968185 8.013078 11.033577 4.830046 6.594016 28 C 6.082094 9.986493 13.516879 7.442367 8.778433 29 C 6.286814 9.373209 12.249910 6.000469 7.747558 30 C 6.761083 10.280957 13.441308 7.216827 8.767196 31 C 8.192487 11.673280 14.701655 8.444492 10.004293 32 H 2.777004 2.372487 6.073995 3.303615 4.076896 33 H 3.338447 3.901871 7.420360 2.565136 2.075203 34 H 3.336924 2.312708 6.391719 3.351554 2.059514 35 H 4.386447 4.980969 6.952676 2.527032 5.198399 36 H 4.789853 3.949300 5.472967 3.107540 5.152070 37 H 3.830217 4.650609 7.094712 3.845659 5.928533 38 H 5.213128 4.582601 6.355708 0.972386 2.491089 39 H 6.453399 4.491303 4.493917 2.326341 3.858574 40 H 6.945155 2.570810 2.607633 5.835572 5.078159 41 H 8.347632 5.191295 2.596876 4.752233 5.402230 42 H 5.814321 3.127758 5.824827 4.845488 2.128442 43 H 2.453391 6.810713 11.099975 6.152579 6.675045 44 H 8.044182 6.173553 6.755963 4.637670 3.129482 45 H 4.442693 8.712080 12.664284 7.040836 8.069406 46 H 4.894768 7.377756 10.103997 3.874572 5.876845 47 H 6.784173 10.854059 14.514231 8.489834 9.715253 48 H 7.107572 9.835909 12.359835 6.139584 8.008438 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611104 10.680463 12.748195 0.000000 10 C 3.200164 2.981597 4.423331 10.324794 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541224 2.429310 3.603095 10.334434 1.548934 13 C 4.650005 3.362065 4.201282 11.772533 1.536012 14 C 3.032882 5.406395 6.925540 10.122344 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507928 4.198659 4.377098 12.877826 2.574837 17 C 5.473218 3.653238 4.519137 12.161085 2.547702 18 C 1.378992 6.022135 7.793597 6.865182 4.407847 19 C 6.840790 5.094330 4.849014 14.176868 3.864532 20 C 6.812755 4.642360 4.977040 13.517861 3.841982 21 C 6.040674 2.199887 1.322737 12.280467 3.533175 22 C 2.313651 6.499043 7.976481 7.768108 4.789621 23 C 7.379223 5.254934 5.111218 14.443805 4.328870 24 C 2.457147 6.729904 8.657628 5.389704 5.510393 25 C 6.436810 1.322013 1.355127 11.784918 4.084808 26 C 3.735493 7.964050 9.807248 4.831775 6.813819 27 C 2.838211 6.450293 8.552895 4.833434 5.537753 28 C 4.872700 8.807765 10.731134 3.509085 7.905295 29 C 4.220967 7.461124 9.593789 3.510731 6.830957 30 C 5.068041 8.584725 10.634934 2.595290 7.914005 31 C 6.469445 9.714099 11.780025 1.159791 9.234999 32 H 3.327488 4.962622 5.977132 10.938247 2.141369 33 H 2.951488 2.718516 4.199877 9.345400 2.163476 34 H 3.976314 3.304518 3.917401 10.975188 2.197464 35 H 2.803766 5.331229 7.108108 9.337687 2.827459 36 H 4.066475 5.510924 6.830770 11.083760 2.770463 37 H 3.275012 6.411616 7.883261 10.192353 3.500291 38 H 3.764306 1.996869 4.087488 9.635955 1.934687 39 H 5.242355 3.554706 4.842239 11.456426 2.710671 40 H 7.576868 5.913972 5.370747 15.019883 4.726423 41 H 7.552464 5.229931 5.584473 13.925199 4.710794 42 H 6.364394 3.227649 2.151829 12.875870 3.923153 43 H 3.355992 7.346575 8.722838 7.733455 5.805886 44 H 7.160228 2.101066 2.149709 11.985113 4.924148 45 H 4.091067 8.422480 10.118407 5.633873 7.122905 46 H 2.466967 5.636429 7.806015 5.652137 4.732993 47 H 5.836150 9.788819 11.652405 3.490276 8.894207 48 H 4.853315 7.544931 9.732652 3.492902 7.142996 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849594 4.491619 17 C 3.561991 3.642070 1.394810 3.622536 4.909165 18 C 3.672101 4.400819 5.887068 4.292277 2.217468 19 C 4.449647 4.387737 2.448794 4.871446 5.830567 20 C 4.739866 4.801618 2.438290 4.685713 6.164758 21 C 4.828279 2.528849 3.454656 6.032435 5.409216 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074371 5.076029 2.792961 5.197879 6.527209 24 C 4.939033 5.509478 7.016588 5.349866 3.585024 25 C 5.612301 3.474089 4.081517 6.530611 6.170596 26 C 6.159484 6.689236 8.322413 6.587519 4.722764 27 C 5.220291 5.693077 7.001639 5.434508 4.122909 28 C 7.352161 7.800727 9.418722 7.671507 5.972014 29 C 6.581477 6.962020 8.269264 6.702055 5.507723 30 C 7.534777 7.920637 9.396823 7.722614 6.301284 31 C 8.915412 9.243584 10.698142 9.036406 7.718568 32 H 1.093615 2.824084 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179838 2.621740 34 H 2.744587 1.089074 2.865165 4.224257 3.062785 35 H 2.166127 4.185471 3.545713 1.090457 2.752219 36 H 2.171153 4.246275 2.708456 1.092591 3.446978 37 H 2.164007 4.705903 4.020410 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776153 3.753192 39 H 3.745538 3.883468 2.129417 3.619039 4.932959 40 H 5.164524 5.067022 3.424223 5.655725 6.474242 41 H 5.619641 5.710778 3.422445 5.384839 7.020062 42 H 4.984795 2.864843 3.749560 6.270970 5.561881 43 H 4.950746 5.414062 7.177971 5.814502 3.496235 44 H 6.468158 4.457167 4.879808 7.254310 7.021538 45 H 6.339681 6.909278 8.604570 6.862920 4.847301 46 H 4.573969 5.045170 6.138849 4.715810 3.720026 47 H 8.288872 8.727453 10.410879 8.628964 6.866787 48 H 7.047602 7.361117 8.504308 7.054818 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154202 6.828275 4.223149 4.787206 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674013 4.182132 7.305866 5.286756 4.844207 26 C 9.119991 9.130662 2.510379 10.485501 10.497982 27 C 8.066272 7.523133 2.483067 9.373291 8.901620 28 C 10.307847 10.118171 3.780685 11.666204 11.498526 29 C 9.384173 8.687928 3.762728 10.673073 10.054906 30 C 10.427965 9.922269 4.269927 11.753237 11.299917 31 C 11.775232 11.141322 5.705403 13.085543 12.508582 32 H 2.753707 3.842850 4.310542 3.980997 4.812567 33 H 4.137417 4.473398 3.607818 5.461303 5.725704 34 H 2.924685 4.164680 4.682043 4.205563 5.163171 35 H 4.574989 3.832645 4.105478 5.597497 4.991556 36 H 3.392024 2.997363 5.355277 4.177804 3.849485 37 H 4.569212 4.624480 4.322832 5.536296 5.579587 38 H 3.998264 2.880393 4.907305 5.047641 4.194138 39 H 3.349862 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638280 7.077413 4.050054 5.152032 43 H 7.568294 8.314301 2.211832 8.912769 9.570699 44 H 5.558711 4.721625 8.034105 6.054349 5.274918 45 H 9.259389 9.532732 2.740655 10.625307 10.872733 46 H 7.287511 6.551004 2.670796 8.552473 7.921234 47 H 11.248259 11.153817 4.655689 12.614227 12.531878 48 H 9.708713 8.758026 4.630040 10.943842 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794285 8.840246 0.000000 24 C 7.829245 2.538728 9.780059 0.000000 25 C 2.089990 7.711098 5.337751 8.006593 0.000000 26 C 8.953565 3.033743 11.087589 1.400236 9.207894 27 C 7.896481 3.763316 9.716027 1.400044 7.711863 28 C 9.981711 4.413860 12.185012 2.421472 10.024042 29 C 9.042055 4.946632 10.945726 2.421408 8.664186 30 C 10.022809 5.209765 12.122482 2.794416 9.778661 31 C 11.253588 6.621350 13.393868 4.229915 10.857513 32 H 4.831875 4.222487 4.841601 5.693525 5.970052 33 H 3.241121 3.836209 6.112125 4.600669 3.883503 34 H 2.645704 4.503998 5.151885 5.938397 4.135604 35 H 6.340305 4.877271 5.743008 4.911797 6.511195 36 H 6.021308 5.792502 4.343440 6.409701 6.494500 37 H 6.910460 4.659529 5.958473 5.393194 7.551614 38 H 3.708021 5.652607 5.092813 5.579101 3.189903 39 H 4.607735 7.257092 3.370056 7.384759 4.200474 40 H 4.708904 8.511653 2.161045 9.969464 6.012567 41 H 5.595785 9.416790 2.143682 9.809145 5.324036 42 H 1.080353 6.922714 4.875021 8.198034 3.149385 43 H 7.616023 1.079835 9.810051 2.943347 8.514832 44 H 3.134033 8.550241 5.900657 8.599068 1.080329 45 H 9.170579 2.746968 11.342241 2.161771 9.649686 46 H 7.207752 4.023320 8.800275 2.145806 6.904808 47 H 10.881939 5.078145 13.181351 3.404476 10.986233 48 H 9.309497 5.884899 11.086381 3.404585 8.693354 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741835 4.807020 6.813685 6.044029 6.944248 34 H 7.004597 6.341893 8.210330 7.650894 8.496037 35 H 6.206987 4.750934 7.156707 5.931171 7.039597 36 H 7.668295 6.413797 8.735326 7.651667 8.729704 37 H 6.494830 5.649375 7.607947 6.895988 7.784597 38 H 6.938038 5.164336 7.776950 6.238484 7.474510 39 H 8.777685 6.964125 9.657511 8.036332 9.329508 40 H 11.147362 10.200552 12.376778 11.527548 12.552396 41 H 11.190843 9.444739 12.118787 10.519539 11.815030 42 H 9.254204 8.431665 10.364940 9.635240 10.539013 43 H 2.931803 4.299628 4.260700 5.300776 5.285366 44 H 9.803769 8.154048 10.512475 8.986988 10.140288 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257871 3.317152 0.000000 34 H 9.859927 2.596397 1.778836 0.000000 35 H 8.288825 3.058563 4.272299 4.725598 0.000000 36 H 10.016844 2.494693 4.740900 4.534354 1.776170 37 H 9.103449 2.476312 4.895684 4.856780 1.774556 38 H 8.640445 4.034845 2.565181 3.477635 3.474081 39 H 10.479687 4.295670 4.508389 4.620574 3.509668 40 H 13.911368 4.513899 6.141293 4.680248 6.475783 41 H 12.960235 5.787044 6.573646 6.163894 5.544903 42 H 11.818279 4.753981 3.635545 2.542193 6.738446 43 H 6.625758 5.158462 4.667457 5.278378 5.935430 44 H 11.123682 6.907357 4.773286 5.187207 7.119062 45 H 4.584178 6.831618 6.000101 7.059231 6.641278 46 H 4.599205 5.581953 4.261021 5.806767 3.945532 47 H 2.674588 8.949796 7.729720 9.069277 8.158034 48 H 2.675619 8.054464 6.494016 8.154225 6.175027 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131721 4.675446 2.403588 0.000000 40 H 4.990408 6.194783 6.024043 4.948079 0.000000 41 H 4.508955 6.276577 4.742864 2.495743 4.297129 42 H 6.247716 7.042048 4.524316 5.262446 4.303727 43 H 6.831706 5.626774 6.640868 8.315176 9.350490 44 H 7.181752 8.308140 3.714357 4.576919 6.810721 45 H 7.950984 6.659818 7.492081 9.290215 11.199499 46 H 5.617921 5.090127 4.205266 5.936276 9.431950 47 H 9.705039 8.495824 8.823668 10.718790 13.287656 48 H 7.919636 7.341666 6.292766 8.001153 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459960 7.592920 0.000000 44 H 5.556141 4.165025 9.356901 0.000000 45 H 11.634946 9.349081 2.297759 10.327134 0.000000 46 H 8.420653 7.811935 4.764490 7.317437 4.293870 47 H 13.172280 11.218692 4.718797 11.484621 2.456188 48 H 10.454770 9.996484 6.316754 8.892904 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628973143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207532476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 662. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000329 -0.000002809 -0.000001671 2 9 0.000000305 -0.000001788 -0.000000323 3 9 -0.000000183 0.000001489 0.000000103 4 8 -0.000000185 0.000001303 0.000000439 5 7 -0.000000044 -0.000000679 0.000002296 6 7 -0.000000178 -0.000000254 -0.000001126 7 7 -0.000000043 0.000000298 0.000003020 8 7 0.000000164 -0.000000576 0.000004479 9 7 -0.000000216 0.000001680 -0.000000018 10 6 0.000000057 0.000000187 0.000000007 11 6 0.000000022 -0.000000325 -0.000001362 12 6 0.000000204 -0.000001112 0.000001120 13 6 -0.000000083 0.000000401 0.000000221 14 6 -0.000000163 0.000000888 -0.000002424 15 6 0.000000309 -0.000000850 -0.000001625 16 6 0.000000131 -0.000000482 -0.000000348 17 6 -0.000000303 0.000001768 0.000000220 18 6 0.000000113 -0.000001125 -0.000001365 19 6 -0.000000087 -0.000000171 -0.000000222 20 6 -0.000000211 0.000002173 0.000000298 21 6 0.000000212 -0.000001242 0.000003222 22 6 0.000000321 -0.000002522 -0.000001478 23 6 -0.000000209 0.000001105 0.000000181 24 6 0.000000139 -0.000000569 -0.000000996 25 6 0.000000053 0.000000302 0.000004186 26 6 0.000000218 -0.000001355 -0.000001352 27 6 -0.000000092 0.000000798 -0.000000554 28 6 0.000000071 -0.000000656 -0.000001195 29 6 -0.000000067 0.000001319 -0.000000183 30 6 -0.000000041 0.000000595 -0.000000513 31 6 -0.000000333 0.000001077 -0.000000298 32 1 0.000000112 -0.000001073 -0.000001721 33 1 0.000000145 -0.000001138 0.000001239 34 1 0.000000270 -0.000002009 0.000000769 35 1 -0.000000251 0.000001666 -0.000002089 36 1 -0.000000185 0.000001339 -0.000002421 37 1 -0.000000104 0.000000537 -0.000003452 38 1 -0.000000148 0.000001382 0.000001447 39 1 -0.000000348 0.000002561 0.000000503 40 1 0.000000148 -0.000000968 -0.000000336 41 1 -0.000000442 0.000003193 0.000000508 42 1 0.000000336 -0.000002230 0.000002715 43 1 0.000000470 -0.000003346 -0.000001678 44 1 -0.000000150 0.000001230 0.000004976 45 1 0.000000291 -0.000002303 -0.000001823 46 1 -0.000000188 0.000001255 -0.000000263 47 1 0.000000155 -0.000001269 -0.000001328 48 1 -0.000000321 0.000002304 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001368 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 0.000000105 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 95 101 102 120 144 162 163 171 DE= -1.36D-11 DEPred=-1.81D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00278 0.00399 0.00428 0.00555 Eigenvalues --- 0.00799 0.01001 0.01154 0.01526 0.01676 Eigenvalues --- 0.01749 0.01876 0.01918 0.02078 0.02098 Eigenvalues --- 0.02128 0.02152 0.02184 0.02190 0.02201 Eigenvalues --- 0.02216 0.02222 0.02230 0.02260 0.02273 Eigenvalues --- 0.02281 0.02301 0.02314 0.02433 0.02497 Eigenvalues --- 0.02538 0.02786 0.03244 0.03872 0.04375 Eigenvalues --- 0.05002 0.05340 0.05549 0.05602 0.05626 Eigenvalues --- 0.05679 0.05929 0.06525 0.06939 0.07520 Eigenvalues --- 0.08006 0.08244 0.08462 0.09253 0.12175 Eigenvalues --- 0.12944 0.14528 0.14942 0.15527 0.15581 Eigenvalues --- 0.15850 0.15949 0.15989 0.16001 0.16007 Eigenvalues --- 0.16023 0.16050 0.16136 0.16329 0.16432 Eigenvalues --- 0.17557 0.19213 0.19727 0.21712 0.21938 Eigenvalues --- 0.22148 0.22614 0.22884 0.23182 0.23714 Eigenvalues --- 0.24072 0.24319 0.24467 0.24939 0.25022 Eigenvalues --- 0.25201 0.25514 0.25834 0.26459 0.27332 Eigenvalues --- 0.28227 0.28829 0.29782 0.31397 0.32031 Eigenvalues --- 0.32491 0.33161 0.33679 0.34376 0.34442 Eigenvalues --- 0.34551 0.34697 0.34801 0.34848 0.35239 Eigenvalues --- 0.35382 0.35502 0.35559 0.35577 0.35662 Eigenvalues --- 0.35713 0.35739 0.36020 0.36063 0.36439 Eigenvalues --- 0.37029 0.39388 0.41850 0.42116 0.42581 Eigenvalues --- 0.43067 0.43594 0.44546 0.45943 0.46179 Eigenvalues --- 0.46423 0.46762 0.47310 0.47772 0.47855 Eigenvalues --- 0.48798 0.48916 0.49508 0.50440 0.51192 Eigenvalues --- 0.52574 0.53693 0.55065 0.55776 0.60967 Eigenvalues --- 0.64103 0.66607 1.28180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.29587493D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10245984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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-0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00128 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 0.000032 0.000004 NO Predicted change in Energy=-3.329947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757853 -1.710385 2.595236 2 9 0 -3.549828 -0.978248 1.772325 3 9 0 -6.993198 -0.951946 -1.392013 4 8 0 -0.814880 0.230079 -1.271359 5 7 0 -2.110075 2.017334 0.699236 6 7 0 1.553244 -1.056736 0.251081 7 7 0 -1.842794 2.724424 -0.423188 8 7 0 -3.649876 3.570803 0.627767 9 7 0 8.624516 1.004098 -1.666989 10 6 0 -1.512279 -0.225117 -0.138775 11 6 0 -0.879979 -1.585544 0.283913 12 6 0 -1.358409 0.815083 0.998548 13 6 0 -2.998292 -0.432524 -0.467530 14 6 0 -0.817013 -2.562813 -0.894361 15 6 0 0.486855 -1.414934 0.895923 16 6 0 -3.943198 -0.794312 0.490853 17 6 0 -3.470601 -0.256773 -1.768118 18 6 0 2.655277 -0.988015 1.077167 19 6 0 -5.286953 -0.974723 0.214116 20 6 0 -4.810345 -0.427834 -2.099002 21 6 0 -3.193738 2.528156 1.301901 22 6 0 2.412463 -1.306179 2.384740 23 6 0 -5.696825 -0.783825 -1.096129 24 6 0 3.949622 -0.574734 0.501320 25 6 0 -2.793012 3.643548 -0.419545 26 6 0 5.148097 -0.723079 1.210059 27 6 0 3.983977 -0.018800 -0.783157 28 6 0 6.352207 -0.316746 0.658017 29 6 0 5.183011 0.388999 -1.346161 30 6 0 6.372902 0.242803 -0.624782 31 6 0 7.618174 0.663661 -1.201702 32 1 0 -1.534009 -2.002981 1.054619 33 1 0 -0.303001 1.077034 1.095194 34 1 0 -1.721714 0.427216 1.949154 35 1 0 -0.154821 -2.176465 -1.669818 36 1 0 -1.811709 -2.712817 -1.320779 37 1 0 -0.436276 -3.529590 -0.556765 38 1 0 -1.005252 1.178542 -1.369903 39 1 0 -2.756058 0.014981 -2.535252 40 1 0 -5.984595 -1.252052 0.993864 41 1 0 -5.164913 -0.289010 -3.112958 42 1 0 -3.601804 2.117714 2.214142 43 1 0 3.096816 -1.312832 3.220001 44 1 0 -2.862529 4.390563 -1.196878 45 1 0 5.149706 -1.170850 2.197698 46 1 0 3.056695 0.090630 -1.332925 47 1 0 7.276179 -0.436221 1.212158 48 1 0 5.201980 0.821232 -2.340172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446270 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603199 4.266616 6.291530 0.000000 5 N 5.071067 3.492552 6.085625 2.958894 0.000000 6 N 2.560267 5.325568 8.703585 3.095436 4.803192 7 N 5.961693 4.630770 6.401639 2.828031 1.353237 8 N 7.154715 4.691897 5.976000 4.775387 2.188460 9 N 9.349833 12.805203 15.742131 9.479336 11.038891 10 C 3.851537 2.893288 5.669158 1.405815 2.467430 11 C 2.835541 3.116451 6.370370 2.391568 3.829668 12 C 3.661415 2.935487 6.370872 2.406270 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922260 4.134046 6.402172 2.818223 5.018896 15 C 1.745966 4.153743 7.835828 3.016238 4.308503 16 C 5.231395 1.353049 3.587831 3.733784 3.362903 17 C 6.247533 3.614076 3.610181 2.745297 3.620833 18 C 2.535068 6.243930 9.959478 4.363635 5.646551 19 C 6.538395 2.333588 2.343382 4.863911 4.390934 20 C 7.394974 4.108410 2.353587 4.132988 4.593522 21 C 5.937425 3.555696 5.814136 4.190680 1.341071 22 C 1.716225 6.002624 10.141784 5.113012 5.860036 23 C 7.493167 3.588235 1.340296 4.989198 4.892300 24 C 3.982660 7.617087 11.111809 5.146901 6.593779 25 C 7.096629 5.170887 6.301256 4.036133 2.088695 26 C 4.708262 8.719813 12.419106 6.528632 7.775080 27 C 4.968187 8.013067 11.033577 4.830042 6.593998 28 C 6.082093 9.986469 13.516876 7.442355 8.778375 29 C 6.286816 9.373195 12.249910 6.000462 7.747531 30 C 6.761083 10.280937 13.441306 7.216816 8.767149 31 C 8.192487 11.673258 14.701652 8.444479 10.004240 32 H 2.777002 2.372489 6.073996 3.303615 4.076896 33 H 3.338449 3.901868 7.420357 2.565137 2.075203 34 H 3.336916 2.312704 6.391715 3.351554 2.059514 35 H 4.386444 4.980978 6.952699 2.527034 5.198402 36 H 4.789853 3.949314 5.472985 3.107531 5.152069 37 H 3.830217 4.650614 7.094724 3.845659 5.928534 38 H 5.213134 4.582598 6.355703 0.972386 2.491092 39 H 6.453400 4.491302 4.493918 2.326342 3.858578 40 H 6.945146 2.570809 2.607633 5.835572 5.078148 41 H 8.347631 5.191295 2.596876 4.752235 5.402229 42 H 5.814308 3.127761 5.824836 4.845495 2.128443 43 H 2.453392 6.810696 11.099968 6.152581 6.675027 44 H 8.044182 6.173547 6.755953 4.637677 3.129481 45 H 4.442692 8.712056 12.664282 7.040827 8.069345 46 H 4.894771 7.377751 10.103999 3.874574 5.876851 47 H 6.784171 10.854032 14.514227 8.489820 9.715184 48 H 7.107574 9.835898 12.359835 6.139578 8.008421 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973411 2.255307 0.000000 9 N 7.611105 10.680409 12.748120 0.000000 10 C 3.200157 2.981597 4.423338 10.324777 0.000000 11 C 2.490239 4.472452 5.863316 10.042295 1.558599 12 C 3.541205 2.429310 3.603095 10.334390 1.548933 13 C 4.650002 3.362063 4.201293 11.772521 1.536012 14 C 3.032890 5.406396 6.925550 10.122365 2.553259 15 C 1.296654 4.929666 6.483982 8.868019 2.546134 16 C 5.507924 4.198652 4.377101 12.877810 2.574836 17 C 5.473219 3.653236 4.519153 12.161081 2.547703 18 C 1.378992 6.022118 7.793570 6.865182 4.407839 19 C 6.840788 5.094319 4.849015 14.176857 3.864532 20 C 6.812758 4.642354 4.977053 13.517861 3.841982 21 C 6.040655 2.199888 1.322736 12.280399 3.533181 22 C 2.313651 6.499033 7.976457 7.768108 4.789616 23 C 7.379225 5.254924 5.111224 14.443800 4.328869 24 C 2.457148 6.729877 8.657588 5.389704 5.510382 25 C 6.436797 1.322013 1.355127 11.784853 4.084811 26 C 3.735497 7.964002 9.807182 4.831774 6.813804 27 C 2.838208 6.450280 8.552875 4.833434 5.537745 28 C 4.872703 8.807711 10.731059 3.509084 7.905278 29 C 4.220965 7.461101 9.593756 3.510731 6.830946 30 C 5.068042 8.584681 10.634874 2.595290 7.913990 31 C 6.469445 9.714048 11.779956 1.159790 9.234983 32 H 3.327488 4.962622 5.977137 10.938249 2.141369 33 H 2.951465 2.718518 4.199874 9.345348 2.163476 34 H 3.976293 3.304517 3.917399 10.975142 2.197464 35 H 2.803771 5.331234 7.108122 9.337705 2.827463 36 H 4.066480 5.510920 6.830782 11.083777 2.770460 37 H 3.275028 6.411617 7.883269 10.192393 3.500292 38 H 3.764301 1.996871 4.087497 9.635929 1.934686 39 H 5.242358 3.554708 4.842259 11.456426 2.710671 40 H 7.576865 5.913959 5.370742 15.019869 4.726423 41 H 7.552470 5.229926 5.584489 13.925204 4.710795 42 H 6.364374 3.227650 2.151828 12.875799 3.923160 43 H 3.355993 7.346564 8.722810 7.733454 5.805881 44 H 7.160217 2.101065 2.149709 11.985047 4.924151 45 H 4.091073 8.422426 10.118329 5.633871 7.122890 46 H 2.466960 5.636442 7.806024 5.652137 4.732992 47 H 5.836155 9.788754 11.652314 3.490275 8.894188 48 H 4.853312 7.544919 9.732633 3.492902 7.142987 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909783 3.078685 0.000000 15 C 1.507282 2.896292 3.869158 2.494557 0.000000 16 C 3.170517 3.086914 1.393641 3.849604 4.491617 17 C 3.561992 3.642070 1.394810 3.622541 4.909166 18 C 3.672101 4.400797 5.887062 4.292285 2.217468 19 C 4.449651 4.387733 2.448794 4.871460 5.830567 20 C 4.739869 4.801617 2.438290 4.685723 6.164761 21 C 4.828282 2.528849 3.454665 6.032443 5.409209 22 C 3.915571 4.543210 6.178591 4.770865 2.436467 23 C 5.074374 5.076026 2.792961 5.197892 6.527210 24 C 4.939033 5.509448 7.016581 5.349878 3.585025 25 C 5.612304 3.474089 4.081520 6.530617 6.170594 26 C 6.159488 6.689193 8.322403 6.587544 4.722766 27 C 5.220287 5.693059 7.001634 5.434508 4.122907 28 C 7.352165 7.800680 9.418710 7.671533 5.972016 29 C 6.581475 6.961996 8.269257 6.702059 5.507722 30 C 7.534777 7.920599 9.396813 7.722631 6.301285 31 C 8.915413 9.243542 10.698130 9.036424 7.718568 32 H 1.093615 2.824086 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179836 2.621733 34 H 2.744585 1.089074 2.865164 4.224256 3.062774 35 H 2.166128 4.185470 3.545724 1.090457 2.752218 36 H 2.171153 4.246274 2.708460 1.092591 3.446980 37 H 2.164008 4.705902 4.020412 1.092515 2.726581 38 H 3.223503 2.422062 2.716987 3.776151 3.753195 39 H 3.745537 3.883469 2.129416 3.619039 4.932961 40 H 5.164528 5.067017 3.424222 5.655740 6.474240 41 H 5.619644 5.710778 3.422446 5.384849 7.020065 42 H 4.984800 2.864845 3.749573 6.270980 5.561873 43 H 4.950746 5.414047 7.177964 5.814507 3.496235 44 H 6.468161 4.457167 4.879810 7.254316 7.021537 45 H 6.339688 6.909229 8.604559 6.862953 4.847306 46 H 4.573962 5.045170 6.138849 4.715793 3.720022 47 H 8.288878 8.727399 10.410866 8.628996 6.866790 48 H 7.047597 7.361100 8.504302 7.054814 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627304 6.793876 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501184 4.154216 6.828246 4.223150 4.787217 22 C 6.651559 7.277220 1.367456 8.006402 8.546601 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895880 7.766026 1.475713 9.249692 9.138943 25 C 4.674009 4.182139 7.305845 5.286748 4.844210 26 C 9.119977 9.130660 2.510379 10.485490 10.497982 27 C 8.066265 7.523132 2.483068 9.373286 8.901621 28 C 10.307831 10.118167 3.780686 11.666192 11.498525 29 C 9.384164 8.687927 3.762729 10.673067 10.054907 30 C 10.427952 9.922266 4.269928 11.753227 11.299916 31 C 11.775217 11.141318 5.705403 13.085532 12.508581 32 H 2.753707 3.842847 4.310543 3.980999 4.812566 33 H 4.137415 4.473398 3.607791 5.461299 5.725703 34 H 2.924682 4.164680 4.682017 4.205559 5.163170 35 H 4.575002 3.832660 4.105483 5.597515 4.991574 36 H 3.392038 2.997364 5.355283 4.177822 3.849493 37 H 4.569218 4.624482 4.322851 5.536305 5.579594 38 H 3.998261 2.880391 4.907300 5.047636 4.194135 39 H 3.349862 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838669 2.163406 8.899502 3.399194 1.083096 42 H 3.400907 4.638297 7.077381 4.050062 5.152048 43 H 7.568283 8.314299 2.211832 8.912758 9.570696 44 H 5.558706 4.721631 8.034088 6.054340 5.274919 45 H 9.259374 9.532730 2.740656 10.625296 10.872733 46 H 7.287509 6.551006 2.670797 8.552472 7.921237 47 H 11.248241 11.153813 4.655689 12.614213 12.531876 48 H 9.708706 8.758026 4.630041 10.943837 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877802 0.000000 23 C 4.794290 8.840241 0.000000 24 C 7.829205 2.538729 9.780057 0.000000 25 C 2.089990 7.711082 5.337746 8.006560 0.000000 26 C 8.953501 3.033740 11.087585 1.400236 9.207837 27 C 7.896458 3.763320 9.716025 1.400044 7.711848 28 C 9.981640 4.413857 12.185006 2.421472 10.023977 29 C 9.042022 4.946634 10.945724 2.421408 8.664159 30 C 10.022752 5.209765 12.122478 2.794416 9.778608 31 C 11.253524 6.621349 13.393863 4.229915 10.857453 32 H 4.831879 4.222487 4.841601 5.693525 5.970053 33 H 3.241118 3.836193 6.112122 4.600633 3.883502 34 H 2.645703 4.503977 5.151881 5.938365 4.135603 35 H 6.340315 4.877273 5.743029 4.911806 6.511205 36 H 6.021318 5.792507 4.343456 6.409710 6.494503 37 H 6.910465 4.659542 5.958483 5.393220 7.551619 38 H 3.708027 5.652607 5.092808 5.579089 3.189909 39 H 4.607750 7.257093 3.370056 7.384760 4.200487 40 H 4.708900 8.511642 2.161046 9.969454 6.012556 41 H 5.595797 9.416791 2.143682 9.809148 5.324040 42 H 1.080353 6.922684 4.875032 8.197991 3.149384 43 H 7.615994 1.079835 9.810044 2.943348 8.514815 44 H 3.134032 8.550228 5.900651 8.599038 1.080329 45 H 9.170505 2.746962 11.342236 2.161771 9.649620 46 H 7.207757 4.023325 8.800276 2.145806 6.904822 47 H 10.881854 5.078140 13.181345 3.404476 10.986154 48 H 9.309478 5.884903 11.086380 3.404585 8.693341 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805354 6.145125 8.074223 7.523540 8.389468 33 H 5.741783 4.806999 6.813629 6.044000 6.944202 34 H 7.004551 6.341874 8.210281 7.650868 8.495997 35 H 6.207009 4.750930 7.156730 5.931172 7.039611 36 H 7.668318 6.413793 8.735349 7.651667 8.729717 37 H 6.494875 5.649384 7.607994 6.896004 7.784631 38 H 6.938017 5.164331 7.776925 6.238473 7.474489 39 H 8.777685 6.964126 9.657511 8.036332 9.329508 40 H 11.147348 10.200546 12.376764 11.527540 12.552384 41 H 11.190848 9.444744 12.118791 10.519544 11.815034 42 H 9.254137 8.431641 10.364866 9.635205 10.538953 43 H 2.931796 4.299634 4.260695 5.300781 5.285366 44 H 9.803715 8.154036 10.512410 8.986964 10.140237 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257821 3.317155 0.000000 34 H 9.859883 2.596398 1.778836 0.000000 35 H 8.288842 3.058564 4.272295 4.725597 0.000000 36 H 10.016860 2.494695 4.740897 4.534355 1.776170 37 H 9.103486 2.476310 4.895684 4.856778 1.774557 38 H 8.640421 4.034845 2.565183 3.477635 3.474083 39 H 10.479686 4.295666 4.508391 4.620574 3.509679 40 H 13.911354 4.513901 6.141288 4.680243 6.475801 41 H 12.960239 5.787043 6.573645 6.163894 5.544922 42 H 11.818212 4.753987 3.635541 2.542192 6.738457 43 H 6.625757 5.158461 4.667442 5.278356 5.935431 44 H 11.123622 6.907359 4.773286 5.187205 7.119074 45 H 4.584177 6.831626 6.000042 7.059178 6.641306 46 H 4.599204 5.581946 4.261022 5.806765 3.945510 47 H 2.674588 8.949802 7.729656 9.069220 8.158063 48 H 2.675618 8.054460 6.493996 8.154208 6.175021 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974351 4.811594 0.000000 39 H 3.131713 4.675445 2.403588 0.000000 40 H 4.990429 6.194794 6.024038 4.948079 0.000000 41 H 4.508961 6.276583 4.742861 2.495744 4.297129 42 H 6.247731 7.042055 4.524323 5.262463 4.303730 43 H 6.831710 5.626786 6.640868 8.315177 9.350476 44 H 7.181754 8.308145 3.714363 4.576932 6.810708 45 H 7.951015 6.659874 7.492058 9.290216 11.199485 46 H 5.617901 5.090114 4.205274 5.936279 9.431949 47 H 9.705070 8.495881 8.823639 10.718790 13.287639 48 H 7.919628 7.341670 6.292760 8.001154 11.855537 41 42 43 44 45 41 H 0.000000 42 H 6.050920 0.000000 43 H 10.459960 7.592885 0.000000 44 H 5.556144 4.165024 9.356887 0.000000 45 H 11.634951 9.349002 2.297742 10.327070 0.000000 46 H 8.420658 7.811937 4.764499 7.317455 4.293871 47 H 13.172285 11.218603 4.718787 11.484542 2.456187 48 H 10.454775 9.996462 6.316761 8.892894 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628129 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7639381100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7217940464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000523 -0.000002696 -0.000001594 2 9 0.000000294 -0.000001808 -0.000000327 3 9 -0.000000113 0.000001449 0.000000088 4 8 -0.000000374 0.000001395 0.000000544 5 7 0.000000182 -0.000000766 0.000002527 6 7 -0.000000048 -0.000000310 -0.000001292 7 7 -0.000000394 0.000000294 0.000003408 8 7 -0.000000133 -0.000000707 0.000004067 9 7 -0.000000183 0.000001547 -0.000000162 10 6 -0.000000002 0.000000159 0.000000007 11 6 0.000000064 -0.000000383 -0.000001470 12 6 0.000000039 -0.000000935 0.000001197 13 6 0.000000027 0.000000478 0.000000334 14 6 -0.000000107 0.000001050 -0.000002239 15 6 0.000000047 -0.000000938 -0.000001619 16 6 0.000000080 -0.000000454 -0.000000470 17 6 -0.000000260 0.000001785 0.000000291 18 6 0.000000399 -0.000001084 -0.000001098 19 6 -0.000000025 -0.000000246 -0.000000198 20 6 -0.000000174 0.000002177 0.000000309 21 6 0.000000447 -0.000001454 0.000003253 22 6 0.000000195 -0.000002508 -0.000001714 23 6 -0.000000304 0.000001040 0.000000193 24 6 -0.000000014 -0.000000599 -0.000001131 25 6 0.000000314 0.000000810 0.000003862 26 6 -0.000000054 -0.000001280 -0.000001360 27 6 -0.000000084 0.000000587 -0.000000183 28 6 0.000000255 -0.000000763 -0.000001258 29 6 -0.000000183 0.000001403 -0.000000327 30 6 -0.000000180 0.000000479 -0.000000483 31 6 -0.000000004 0.000001279 -0.000000227 32 1 0.000000057 -0.000001102 -0.000001744 33 1 0.000000141 -0.000001144 0.000001204 34 1 0.000000345 -0.000002027 0.000000762 35 1 -0.000000252 0.000001688 -0.000002128 36 1 -0.000000228 0.000001315 -0.000002453 37 1 -0.000000058 0.000000528 -0.000003449 38 1 -0.000000093 0.000001295 0.000001433 39 1 -0.000000388 0.000002619 0.000000465 40 1 0.000000140 -0.000001000 -0.000000395 41 1 -0.000000416 0.000003192 0.000000538 42 1 0.000000378 -0.000002394 0.000002749 43 1 0.000000363 -0.000003353 -0.000001671 44 1 -0.000000170 0.000001269 0.000004937 45 1 0.000000325 -0.000002270 -0.000001837 46 1 -0.000000254 0.000001380 -0.000000217 47 1 0.000000162 -0.000001332 -0.000001401 48 1 -0.000000285 0.000002334 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004937 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000109 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 95 101 102 120 144 162 163 172 DE= 1.18D-11 DEPred=-3.33D-11 R=-3.55D-01 Trust test=-3.55D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00252 0.00279 0.00385 0.00423 0.00528 Eigenvalues --- 0.00690 0.01003 0.01153 0.01530 0.01714 Eigenvalues --- 0.01766 0.01853 0.01888 0.02056 0.02098 Eigenvalues --- 0.02131 0.02151 0.02183 0.02192 0.02198 Eigenvalues --- 0.02217 0.02221 0.02234 0.02263 0.02275 Eigenvalues --- 0.02283 0.02312 0.02334 0.02410 0.02493 Eigenvalues --- 0.02541 0.02778 0.03009 0.03923 0.04432 Eigenvalues --- 0.05000 0.05283 0.05573 0.05602 0.05625 Eigenvalues --- 0.05682 0.05958 0.06539 0.07079 0.07358 Eigenvalues --- 0.08004 0.08302 0.08597 0.09260 0.12339 Eigenvalues --- 0.13050 0.14594 0.14884 0.15475 0.15630 Eigenvalues --- 0.15897 0.15972 0.15991 0.16003 0.16010 Eigenvalues --- 0.16037 0.16055 0.16135 0.16424 0.16518 Eigenvalues --- 0.17621 0.19742 0.20445 0.21441 0.21844 Eigenvalues --- 0.22251 0.22714 0.22794 0.23186 0.23778 Eigenvalues --- 0.24131 0.24345 0.24461 0.24947 0.25015 Eigenvalues --- 0.25191 0.25502 0.25857 0.26487 0.27388 Eigenvalues --- 0.28192 0.29386 0.29959 0.31519 0.32256 Eigenvalues --- 0.32581 0.33483 0.33756 0.34370 0.34518 Eigenvalues --- 0.34587 0.34683 0.34755 0.34930 0.35275 Eigenvalues --- 0.35413 0.35502 0.35540 0.35576 0.35663 Eigenvalues --- 0.35718 0.35785 0.36040 0.36081 0.36383 Eigenvalues --- 0.37065 0.39694 0.42078 0.42231 0.42684 Eigenvalues --- 0.43090 0.43707 0.44527 0.45942 0.46171 Eigenvalues --- 0.46567 0.46820 0.47343 0.47767 0.47862 Eigenvalues --- 0.48682 0.49229 0.49482 0.50491 0.51130 Eigenvalues --- 0.52624 0.53690 0.55037 0.55859 0.61420 Eigenvalues --- 0.64089 0.66601 1.28242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.64946206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52259364D-03 Quartic linear search produced a step of -0.65670. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 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1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 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-0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 0.00000 0.00000 -3.13018 D102 0.02508 -0.00000 -0.00000 0.00000 0.00000 0.02509 D103 0.00970 -0.00000 -0.00000 0.00000 0.00000 0.00970 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13220 0.00000 0.00000 -0.00000 -0.00000 3.13220 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 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 0.000041 0.000004 NO Predicted change in Energy=-1.873067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710390 2.595242 2 9 0 -3.549828 -0.978226 1.772333 3 9 0 -6.993196 -0.951967 -1.392008 4 8 0 -0.814880 0.230070 -1.271362 5 7 0 -2.110069 2.017342 0.699220 6 7 0 1.553241 -1.056734 0.251086 7 7 0 -1.842784 2.724423 -0.423209 8 7 0 -3.649870 3.570809 0.627733 9 7 0 8.624511 1.004114 -1.666982 10 6 0 -1.512279 -0.225116 -0.138774 11 6 0 -0.879982 -1.585542 0.283924 12 6 0 -1.358405 0.815091 0.998541 13 6 0 -2.998292 -0.432525 -0.467526 14 6 0 -0.817020 -2.562821 -0.894343 15 6 0 0.486854 -1.414932 0.895930 16 6 0 -3.943198 -0.794305 0.490859 17 6 0 -3.470601 -0.256788 -1.768117 18 6 0 2.655277 -0.988017 1.077170 19 6 0 -5.286953 -0.974723 0.214123 20 6 0 -4.810344 -0.427856 -2.099000 21 6 0 -3.193734 2.528168 1.301878 22 6 0 2.412466 -1.306185 2.384742 23 6 0 -5.696824 -0.783840 -1.096124 24 6 0 3.949620 -0.574733 0.501322 25 6 0 -2.793003 3.643547 -0.419576 26 6 0 5.148105 -0.723148 1.210031 27 6 0 3.983964 -0.018726 -0.783122 28 6 0 6.352214 -0.316810 0.657990 29 6 0 5.182997 0.389079 -1.346126 30 6 0 6.372898 0.242813 -0.624776 31 6 0 7.618169 0.663676 -1.201695 32 1 0 -1.534012 -2.002971 1.054633 33 1 0 -0.302996 1.077041 1.095182 34 1 0 -1.721708 0.427233 1.949151 35 1 0 -0.154840 -2.176474 -1.669810 36 1 0 -1.811720 -2.712837 -1.320750 37 1 0 -0.436273 -3.529592 -0.556743 38 1 0 -1.005248 1.178534 -1.369911 39 1 0 -2.756058 0.014960 -2.535254 40 1 0 -5.984594 -1.252044 0.993874 41 1 0 -5.164911 -0.289043 -3.112958 42 1 0 -3.601801 2.117731 2.214119 43 1 0 3.096821 -1.312838 3.220001 44 1 0 -2.862519 4.390556 -1.196916 45 1 0 5.149721 -1.170978 2.197643 46 1 0 3.056673 0.090757 -1.332867 47 1 0 7.276194 -0.436338 1.212107 48 1 0 5.201958 0.821370 -2.340111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603206 4.266615 6.291530 0.000000 5 N 5.071082 3.492551 6.085635 2.958893 0.000000 6 N 2.560267 5.325567 8.703580 3.095434 4.803187 7 N 5.961706 4.630768 6.401652 2.828029 1.353237 8 N 7.154733 4.691892 5.976009 4.775382 2.188460 9 N 9.349831 12.805197 15.742129 9.479333 11.038874 10 C 3.851544 2.893287 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370364 2.391569 3.829668 12 C 3.661430 2.935485 6.370878 2.406269 1.449137 13 C 5.012199 2.370433 4.133248 2.419188 2.855186 14 C 3.922254 4.134046 6.402161 2.818225 5.018895 15 C 1.745966 4.153744 7.835824 3.016239 4.308504 16 C 5.231400 1.353050 3.587831 3.733783 3.362906 17 C 6.247536 3.614075 3.610181 2.745296 3.620838 18 C 2.535068 6.243930 9.959475 4.363637 5.646552 19 C 6.538397 2.333588 2.343382 4.863911 4.390941 20 C 7.394974 4.108410 2.353587 4.132987 4.593529 21 C 5.937443 3.555691 5.814144 4.190676 1.341071 22 C 1.716224 6.002628 10.141784 5.113017 5.860046 23 C 7.493168 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617085 11.111805 5.146900 6.593773 25 C 7.096645 5.170884 6.301269 4.036128 2.088695 26 C 4.708263 8.719821 12.419103 6.528638 7.775107 27 C 4.968183 8.013053 11.033572 4.830029 6.593948 28 C 6.082093 9.986474 13.516874 7.442360 8.778394 29 C 6.286813 9.373181 12.249905 6.000450 7.747482 30 C 6.761081 10.280932 13.441302 7.216813 8.767134 31 C 8.192485 11.673253 14.701650 8.444477 10.004224 32 H 2.777001 2.372490 6.073989 3.303616 4.076895 33 H 3.338466 3.901868 7.420361 2.565135 2.075202 34 H 3.336930 2.312704 6.391722 3.351554 2.059515 35 H 4.386446 4.980973 6.952676 2.527028 5.198396 36 H 4.789844 3.949311 5.472973 3.107544 5.152075 37 H 3.830202 4.650622 7.094720 3.845658 5.928534 38 H 5.213142 4.582598 6.355710 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326342 3.858582 40 H 6.945148 2.570809 2.607634 5.835572 5.078154 41 H 8.347631 5.191295 2.596875 4.752234 5.402238 42 H 5.814325 3.127752 5.824839 4.845490 2.128442 43 H 2.453392 6.810701 11.099968 6.152586 6.675039 44 H 8.044197 6.173545 6.755968 4.637672 3.129481 45 H 4.442694 8.712071 12.664279 7.040838 8.069399 46 H 4.894766 7.377727 10.103991 3.874547 5.876762 47 H 6.784173 10.854042 14.514226 8.489829 9.715221 48 H 7.107570 9.835878 12.359829 6.139560 8.008346 6 7 8 9 10 6 N 0.000000 7 N 5.126871 0.000000 8 N 6.973405 2.255307 0.000000 9 N 7.611106 10.680389 12.748101 0.000000 10 C 3.200154 2.981597 4.423334 10.324773 0.000000 11 C 2.490239 4.472452 5.863314 10.042297 1.558599 12 C 3.541200 2.429310 3.603095 10.334378 1.548933 13 C 4.649999 3.362065 4.201289 11.772518 1.536012 14 C 3.032894 5.406395 6.925545 10.122377 2.553259 15 C 1.296654 4.929665 6.483983 8.868019 2.546135 16 C 5.507921 4.198655 4.377100 12.877806 2.574836 17 C 5.473215 3.653243 4.519153 12.161079 2.547703 18 C 1.378992 6.022117 7.793572 6.865181 4.407840 19 C 6.840785 5.094327 4.849018 14.176853 3.864532 20 C 6.812753 4.642364 4.977057 13.517859 3.841982 21 C 6.040650 2.199888 1.322736 12.280382 3.533178 22 C 2.313651 6.499042 7.976470 7.768105 4.789620 23 C 7.379220 5.254935 5.111230 14.443798 4.328870 24 C 2.457148 6.729869 8.657584 5.389704 5.510380 25 C 6.436790 1.322013 1.355127 11.784831 4.084809 26 C 3.735492 7.964028 9.807216 4.831774 6.813810 27 C 2.838215 6.450225 8.552818 4.833434 5.537731 28 C 4.872700 8.807729 10.731085 3.509084 7.905282 29 C 4.220970 7.461046 9.593699 3.510732 6.830933 30 C 5.068042 8.584664 10.634859 2.595290 7.913986 31 C 6.469446 9.714029 11.779938 1.159790 9.234978 32 H 3.327489 4.962621 5.977133 10.938251 2.141369 33 H 2.951458 2.718516 4.199876 9.345333 2.163475 34 H 3.976289 3.304518 3.917401 10.975129 2.197465 35 H 2.803783 5.331225 7.108109 9.337727 2.827456 36 H 4.066486 5.510929 6.830782 11.083795 2.770466 37 H 3.275024 6.411615 7.883267 10.192395 3.500292 38 H 3.764295 1.996869 4.087492 9.635918 1.934687 39 H 5.242354 3.554714 4.842257 11.456425 2.710671 40 H 7.576861 5.913967 5.370746 15.019865 4.726423 41 H 7.552464 5.229938 5.584494 13.925203 4.710794 42 H 6.364369 3.227649 2.151829 12.875784 3.923155 43 H 3.355993 7.346575 8.722827 7.733448 5.805886 44 H 7.160210 2.101066 2.149709 11.985024 4.924149 45 H 4.091064 8.422478 10.118397 5.633872 7.122902 46 H 2.466972 5.636343 7.805924 5.652139 4.732965 47 H 5.836149 9.788791 11.652364 3.490274 8.894197 48 H 4.853319 7.544834 9.732542 3.492903 7.142967 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078682 0.000000 15 C 1.507282 2.896293 3.869157 2.494557 0.000000 16 C 3.170515 3.086916 1.393641 3.849600 4.491616 17 C 3.561989 3.642073 1.394810 3.622535 4.909164 18 C 3.672101 4.400798 5.887062 4.292286 2.217468 19 C 4.449648 4.387736 2.448794 4.871452 5.830565 20 C 4.739864 4.801621 2.438290 4.685713 6.164757 21 C 4.828280 2.528849 3.454662 6.032439 5.409211 22 C 3.915570 4.543218 6.178594 4.770861 2.436467 23 C 5.074370 5.076030 2.792961 5.197882 6.527207 24 C 4.939034 5.509444 7.016579 5.349882 3.585024 25 C 5.612302 3.474089 4.081520 6.530614 6.170594 26 C 6.159483 6.689213 8.322406 6.587526 4.722762 27 C 5.220294 5.693021 7.001623 5.434542 4.122910 28 C 7.352161 7.800694 9.418713 7.671521 5.972013 29 C 6.581481 6.961960 8.269247 6.702091 5.507724 30 C 7.534779 7.920588 9.396809 7.722641 6.301284 31 C 8.915415 9.243530 10.698126 9.036436 7.718568 32 H 1.093615 2.824085 2.631993 2.150818 2.110657 33 H 2.842604 1.091717 3.462003 4.179835 2.621735 34 H 2.744585 1.089074 2.865166 4.224256 3.062775 35 H 2.166127 4.185467 3.545711 1.090457 2.752224 36 H 2.171153 4.246278 2.708462 1.092591 3.446979 37 H 2.164008 4.705901 4.020414 1.092515 2.726574 38 H 3.223504 2.422060 2.716990 3.776153 3.753194 39 H 3.745535 3.883471 2.129417 3.619035 4.932959 40 H 5.164524 5.067020 3.424222 5.655733 6.474238 41 H 5.619638 5.710782 3.422446 5.384838 7.020061 42 H 4.984796 2.864844 3.749567 6.270974 5.561873 43 H 4.950746 5.414057 7.177968 5.814503 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021537 45 H 6.339676 6.909270 8.604566 6.862915 4.847298 46 H 4.573975 5.045101 6.138831 4.715854 3.720028 47 H 8.288872 8.727427 10.410871 8.628973 6.866786 48 H 7.047608 7.361046 8.504288 7.054863 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627303 6.793874 0.000000 19 C 1.383767 2.782776 7.988994 0.000000 20 C 2.755648 1.390561 8.132486 2.424202 0.000000 21 C 3.501182 4.154216 6.828248 4.223153 4.787220 22 C 6.651562 7.277221 1.367455 8.006404 8.546601 23 C 2.365128 2.384413 8.632640 1.386066 1.385039 24 C 7.895878 7.766024 1.475713 9.249689 9.138940 25 C 4.674011 4.182143 7.305846 5.286755 4.844219 26 C 9.119981 9.130659 2.510378 10.485492 10.497980 27 C 8.066253 7.523126 2.483067 9.373277 8.901616 28 C 10.307834 10.118167 3.780685 11.666194 11.498523 29 C 9.384153 8.687921 3.762728 10.673058 10.054902 30 C 10.427948 9.922263 4.269927 11.753224 11.299913 31 C 11.775213 11.141315 5.705402 13.085529 12.508578 32 H 2.753705 3.842844 4.310542 3.980994 4.812561 33 H 4.137416 4.473400 3.607792 5.461302 5.725705 34 H 2.924686 4.164684 4.682017 4.205564 5.163175 35 H 4.574991 3.832640 4.105494 5.597499 4.991552 36 H 3.392033 2.997365 5.355285 4.177813 3.849488 37 H 4.569222 4.624480 4.322841 5.536306 5.579590 38 H 3.998263 2.880397 4.907299 5.047641 4.194141 39 H 3.349861 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865138 8.644305 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400902 4.638293 7.077383 4.050061 5.152047 43 H 7.568287 8.314301 2.211831 8.912760 9.570696 44 H 5.558708 4.721635 8.034088 6.054347 5.274928 45 H 9.259382 9.532730 2.740654 10.625301 10.872730 46 H 7.287490 6.550995 2.670796 8.552457 7.921230 47 H 11.248248 11.153814 4.655688 12.614217 12.531875 48 H 9.708690 8.758018 4.630040 10.943825 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794295 8.840241 0.000000 24 C 7.829201 2.538727 9.780054 0.000000 25 C 2.089990 7.711093 5.337757 8.006554 0.000000 26 C 8.953533 3.033743 11.087584 1.400235 9.207868 27 C 7.896407 3.763313 9.716019 1.400044 7.711789 28 C 9.981664 4.413859 12.185006 2.421472 10.024000 29 C 9.041971 4.946629 10.945718 2.421408 8.664099 30 C 10.022739 5.209762 12.122474 2.794415 9.778591 31 C 11.253509 6.621347 13.393860 4.229915 10.857432 32 H 4.831876 4.222486 4.841595 5.693526 5.970052 33 H 3.241120 3.836204 6.112126 4.600627 3.883501 34 H 2.645705 4.503984 5.151887 5.938359 4.135604 35 H 6.340305 4.877279 5.743008 4.911820 6.511193 36 H 6.021318 5.792502 4.343446 6.409717 6.494509 37 H 6.910465 4.659526 5.958481 5.393213 7.551617 38 H 3.708024 5.652611 5.092815 5.579084 3.189905 39 H 4.607749 7.257095 3.370057 7.384758 4.200488 40 H 4.708904 8.511642 2.161046 9.969451 6.012563 41 H 5.595801 9.416790 2.143682 9.809145 5.324051 42 H 1.080353 6.922696 4.875033 8.197988 3.149385 43 H 7.616010 1.079835 9.810045 2.943345 8.514828 44 H 3.134032 8.550239 5.900662 8.599031 1.080329 45 H 9.170568 2.746971 11.342236 2.161770 9.649681 46 H 7.207666 4.023316 8.800266 2.145806 6.904718 47 H 10.881900 5.078145 13.181346 3.404476 10.986199 48 H 9.309397 5.884895 11.086372 3.404585 8.693246 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145131 8.074220 7.523546 8.389469 33 H 5.741809 4.806949 6.813647 6.043955 6.944189 34 H 7.004570 6.341837 8.210294 7.650833 8.495985 35 H 6.207001 4.750978 7.156728 5.931217 7.039631 36 H 7.668303 6.413831 8.735341 7.651704 8.729732 37 H 6.494836 5.649418 7.607963 6.896035 7.784631 38 H 6.938028 5.164299 7.776933 6.238443 7.474479 39 H 8.777684 6.964122 9.657510 8.036329 9.329506 40 H 11.147350 10.200536 12.376765 11.527530 12.552379 41 H 11.190843 9.444741 12.118787 10.519541 11.815031 42 H 9.254169 8.431592 10.364890 9.635157 10.538941 43 H 2.931804 4.299622 4.260699 5.300770 5.285361 44 H 9.803746 8.153975 10.512434 8.986901 10.140219 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257807 3.317154 0.000000 34 H 9.859871 2.596397 1.778836 0.000000 35 H 8.288863 3.058563 4.272293 4.725595 0.000000 36 H 10.016877 2.494690 4.740901 4.534357 1.776170 37 H 9.103488 2.476315 4.895680 4.856780 1.774556 38 H 8.640410 4.034845 2.565179 3.477634 3.474077 39 H 10.479685 4.295664 4.508391 4.620577 3.509660 40 H 13.911350 4.513896 6.141291 4.680248 6.475787 41 H 12.960237 5.787037 6.573648 6.163898 5.544898 42 H 11.818198 4.753982 3.635543 2.542193 6.738446 43 H 6.625752 5.158461 4.667455 5.278365 5.935438 44 H 11.123600 6.907357 4.773285 5.187207 7.119061 45 H 4.584178 6.831615 6.000094 7.059218 6.641278 46 H 4.599205 5.581957 4.260934 5.806702 3.945590 47 H 2.674588 8.949796 7.729690 9.069246 8.158050 48 H 2.675619 8.054469 6.493930 8.154156 6.175083 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811593 0.000000 39 H 3.131720 4.675442 2.403594 0.000000 40 H 4.990418 6.194796 6.024041 4.948079 0.000000 41 H 4.508956 6.276577 4.742868 2.495743 4.297129 42 H 6.247726 7.042053 4.524318 5.262459 4.303729 43 H 6.831705 5.626771 6.640873 8.315179 9.350478 44 H 7.181761 8.308142 3.714360 4.576933 6.810716 45 H 7.950979 6.659807 7.492081 9.290215 11.199490 46 H 5.617965 5.090183 4.205215 5.936272 9.431932 47 H 9.705049 8.495833 8.823655 10.718790 13.287644 48 H 7.919683 7.341724 6.292714 8.001149 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050920 0.000000 43 H 10.459960 7.592901 0.000000 44 H 5.556156 4.165025 9.356900 0.000000 45 H 11.634944 9.349065 2.297768 10.327132 0.000000 46 H 8.420655 7.811852 4.764483 7.317348 4.293870 47 H 13.172280 11.218649 4.718797 11.484589 2.456189 48 H 10.454773 9.996386 6.316747 8.892792 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7640197977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7218757222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000002629 -0.000001864 2 9 0.000000161 -0.000001835 -0.000000548 3 9 -0.000000181 0.000001417 0.000000110 4 8 -0.000000145 0.000001161 0.000000406 5 7 0.000000072 -0.000000910 0.000002456 6 7 0.000000193 -0.000000174 -0.000001200 7 7 -0.000000077 0.000000491 0.000003251 8 7 0.000000041 -0.000000622 0.000004156 9 7 -0.000000220 0.000001597 -0.000000116 10 6 -0.000000042 0.000000133 0.000000196 11 6 -0.000000007 -0.000000216 -0.000001370 12 6 0.000000187 -0.000000862 0.000001143 13 6 -0.000000096 0.000000519 -0.000000245 14 6 -0.000000089 0.000000819 -0.000002520 15 6 0.000000066 -0.000001009 -0.000001237 16 6 -0.000000013 -0.000000506 0.000000144 17 6 -0.000000173 0.000001799 0.000000436 18 6 -0.000000058 -0.000001158 -0.000001374 19 6 0.000000207 -0.000000218 -0.000000066 20 6 -0.000000348 0.000002141 0.000000370 21 6 0.000000426 -0.000001511 0.000003130 22 6 0.000000413 -0.000002544 -0.000001494 23 6 -0.000000152 0.000001192 -0.000000092 24 6 0.000000085 -0.000000565 -0.000001034 25 6 -0.000000077 0.000000524 0.000004170 26 6 0.000000267 -0.000001170 -0.000001285 27 6 -0.000000107 0.000000676 -0.000000634 28 6 0.000000009 -0.000000866 -0.000000948 29 6 -0.000000189 0.000001292 -0.000000165 30 6 -0.000000046 0.000000655 -0.000000733 31 6 -0.000000175 0.000001133 -0.000000212 32 1 0.000000168 -0.000001096 -0.000001768 33 1 0.000000151 -0.000001139 0.000001301 34 1 0.000000274 -0.000002043 0.000000715 35 1 -0.000000217 0.000001686 -0.000002094 36 1 -0.000000178 0.000001373 -0.000002422 37 1 -0.000000136 0.000000556 -0.000003429 38 1 -0.000000220 0.000001417 0.000001433 39 1 -0.000000335 0.000002592 0.000000517 40 1 0.000000098 -0.000001025 -0.000000369 41 1 -0.000000444 0.000003198 0.000000506 42 1 0.000000287 -0.000002224 0.000002743 43 1 0.000000419 -0.000003348 -0.000001684 44 1 -0.000000108 0.000001249 0.000004941 45 1 0.000000308 -0.000002285 -0.000001831 46 1 -0.000000178 0.000001331 -0.000000212 47 1 0.000000189 -0.000001326 -0.000001365 48 1 -0.000000326 0.000002330 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004941 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000064 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 95 101 102 120 162 163 173 DE= 2.05D-11 DEPred=-1.87D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00174 0.00275 0.00357 0.00434 0.00518 Eigenvalues --- 0.00674 0.01003 0.01153 0.01524 0.01720 Eigenvalues --- 0.01769 0.01875 0.01885 0.02052 0.02096 Eigenvalues --- 0.02130 0.02152 0.02183 0.02193 0.02197 Eigenvalues --- 0.02216 0.02220 0.02234 0.02263 0.02274 Eigenvalues --- 0.02282 0.02309 0.02339 0.02413 0.02487 Eigenvalues --- 0.02540 0.02773 0.03063 0.03930 0.04420 Eigenvalues --- 0.05002 0.05278 0.05577 0.05600 0.05632 Eigenvalues --- 0.05684 0.05936 0.06540 0.06997 0.07316 Eigenvalues --- 0.08002 0.08321 0.08653 0.09263 0.12393 Eigenvalues --- 0.12973 0.14508 0.14951 0.15465 0.15646 Eigenvalues --- 0.15900 0.15971 0.15991 0.16003 0.16010 Eigenvalues --- 0.16038 0.16056 0.16135 0.16428 0.16510 Eigenvalues --- 0.17615 0.19608 0.20442 0.21422 0.21842 Eigenvalues --- 0.22237 0.22677 0.22768 0.23196 0.23781 Eigenvalues --- 0.24187 0.24349 0.24430 0.24951 0.25016 Eigenvalues --- 0.25168 0.25502 0.25886 0.26483 0.27397 Eigenvalues --- 0.28202 0.29533 0.29919 0.31476 0.32286 Eigenvalues --- 0.32612 0.33512 0.33775 0.34382 0.34523 Eigenvalues --- 0.34615 0.34677 0.34762 0.34974 0.35304 Eigenvalues --- 0.35417 0.35502 0.35525 0.35584 0.35659 Eigenvalues --- 0.35718 0.35782 0.36038 0.36091 0.36421 Eigenvalues --- 0.37127 0.39799 0.42112 0.42316 0.42719 Eigenvalues --- 0.43068 0.43710 0.44555 0.45912 0.46134 Eigenvalues --- 0.46612 0.46844 0.47347 0.47746 0.47863 Eigenvalues --- 0.48746 0.49216 0.49523 0.50564 0.51114 Eigenvalues --- 0.52660 0.53664 0.55007 0.55846 0.61524 Eigenvalues --- 0.64086 0.66752 1.28167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.88623803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51067 0.48933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 -0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 -0.00000 0.00000 -0.00001 -0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 -0.00000 -0.00000 0.00000 -0.00000 -2.83763 D6 -0.75214 0.00000 -0.00000 0.00000 -0.00000 -0.75215 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-3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.124439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710364 2.595247 2 9 0 -3.549834 -0.978252 1.772325 3 9 0 -6.993187 -0.951984 -1.392031 4 8 0 -0.814880 0.230095 -1.271347 5 7 0 -2.110093 2.017344 0.699238 6 7 0 1.553247 -1.056720 0.251089 7 7 0 -1.842807 2.724435 -0.423184 8 7 0 -3.649908 3.570799 0.627750 9 7 0 8.624528 1.004050 -1.667012 10 6 0 -1.512281 -0.225104 -0.138766 11 6 0 -0.879976 -1.585528 0.283925 12 6 0 -1.358422 0.815097 0.998557 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817005 -2.562799 -0.894348 15 6 0 0.486858 -1.414913 0.895934 16 6 0 -3.943199 -0.794319 0.490851 17 6 0 -3.470596 -0.256774 -1.768118 18 6 0 2.655282 -0.988002 1.077173 19 6 0 -5.286951 -0.974744 0.214107 20 6 0 -4.810336 -0.427848 -2.099008 21 6 0 -3.193767 2.528157 1.301892 22 6 0 2.412470 -1.306164 2.384747 23 6 0 -5.696818 -0.783849 -1.096141 24 6 0 3.949628 -0.574730 0.501322 25 6 0 -2.793033 3.643551 -0.419552 26 6 0 5.148109 -0.723120 1.210041 27 6 0 3.983978 -0.018763 -0.783140 28 6 0 6.352221 -0.316799 0.657994 29 6 0 5.183013 0.389026 -1.346150 30 6 0 6.372911 0.242783 -0.624791 31 6 0 7.618185 0.663627 -1.201717 32 1 0 -1.534004 -2.002966 1.054631 33 1 0 -0.303016 1.077054 1.095208 34 1 0 -1.721729 0.427230 1.949162 35 1 0 -0.154819 -2.176445 -1.669808 36 1 0 -1.811701 -2.712813 -1.320763 37 1 0 -0.436258 -3.529571 -0.556752 38 1 0 -1.005255 1.178558 -1.369891 39 1 0 -2.756052 0.014988 -2.535248 40 1 0 -5.984594 -1.252080 0.993850 41 1 0 -5.164900 -0.289026 -3.112967 42 1 0 -3.601838 2.117711 2.214128 43 1 0 3.096824 -1.312817 3.220006 44 1 0 -2.862549 4.390564 -1.196887 45 1 0 5.149721 -1.170918 2.197668 46 1 0 3.056690 0.090702 -1.332893 47 1 0 7.276198 -0.436310 1.212119 48 1 0 5.201979 0.821286 -2.340148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603198 4.266616 6.291530 0.000000 5 N 5.071075 3.492558 6.085632 2.958892 0.000000 6 N 2.560267 5.325574 8.703582 3.095437 4.803204 7 N 5.961696 4.630776 6.401651 2.828029 1.353237 8 N 7.154727 4.691900 5.976002 4.775380 2.188461 9 N 9.349833 12.805219 15.742132 9.479345 11.038931 10 C 3.851539 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829668 12 C 3.661422 2.935490 6.370876 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419188 2.855184 14 C 3.922259 4.134040 6.402159 2.818224 5.018895 15 C 1.745966 4.153747 7.835826 3.016236 4.308508 16 C 5.231401 1.353049 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243940 9.959479 4.363637 5.646569 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394976 4.108410 2.353587 4.132987 4.593524 21 C 5.937438 3.555699 5.814137 4.190674 1.341070 22 C 1.716224 6.002637 10.141788 5.113013 5.860053 23 C 7.493171 3.588235 1.340296 4.989198 4.892307 24 C 3.982660 7.617099 11.111809 5.146906 6.593803 25 C 7.096636 5.170893 6.301266 4.036128 2.088695 26 C 4.708263 8.719831 12.419107 6.528641 7.775124 27 C 4.968185 8.013073 11.033576 4.830043 6.594004 28 C 6.082094 9.986488 13.516878 7.442365 8.778422 29 C 6.286815 9.373203 12.249909 6.000465 7.747544 30 C 6.761083 10.280951 13.441306 7.216824 8.767182 31 C 8.192487 11.673274 14.701653 8.444488 10.004278 32 H 2.777003 2.372487 6.073994 3.303615 4.076896 33 H 3.338453 3.901871 7.420360 2.565137 2.075203 34 H 3.336928 2.312707 6.391719 3.351554 2.059514 35 H 4.386445 4.980971 6.952679 2.527031 5.198398 36 H 4.789851 3.949303 5.472970 3.107539 5.152070 37 H 3.830212 4.650611 7.094714 3.845659 5.928533 38 H 5.213133 4.582600 6.355708 0.972386 2.491089 39 H 6.453401 4.491303 4.493918 2.326341 3.858574 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752233 5.402230 42 H 5.814324 3.127760 5.824832 4.845489 2.128442 43 H 2.453391 6.810710 11.099974 6.152582 6.675046 44 H 8.044187 6.173554 6.755965 4.637671 3.129482 45 H 4.442694 8.712077 12.664284 7.040836 8.069399 46 H 4.894768 7.377750 10.103995 3.874568 5.876832 47 H 6.784173 10.854054 14.514229 8.489832 9.715242 48 H 7.107572 9.835903 12.359833 6.139579 8.008422 6 7 8 9 10 6 N 0.000000 7 N 5.126886 0.000000 8 N 6.973422 2.255306 0.000000 9 N 7.611104 10.680447 12.748173 0.000000 10 C 3.200161 2.981597 4.423333 10.324789 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541218 2.429310 3.603095 10.334421 1.548933 13 C 4.650004 3.362065 4.201286 11.772529 1.536012 14 C 3.032885 5.406395 6.925542 10.122349 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507927 4.198659 4.377101 12.877821 2.574837 17 C 5.473217 3.653238 4.519142 12.161082 2.547702 18 C 1.378992 6.022131 7.793591 6.865182 4.407846 19 C 6.840789 5.094329 4.849017 14.176864 3.864532 20 C 6.812755 4.642360 4.977045 13.517860 3.841982 21 C 6.040668 2.199887 1.322737 12.280448 3.533176 22 C 2.313651 6.499045 7.976479 7.768108 4.789622 23 C 7.379223 5.254934 5.111223 14.443803 4.328870 24 C 2.457147 6.729896 8.657617 5.389704 5.510390 25 C 6.436805 1.322013 1.355127 11.784898 4.084809 26 C 3.735494 7.964042 9.807237 4.831774 6.813817 27 C 2.838211 6.450281 8.552881 4.833433 5.537749 28 C 4.872700 8.807755 10.731119 3.509085 7.905291 29 C 4.220966 7.461109 9.593771 3.510731 6.830952 30 C 5.068041 8.584711 10.634916 2.595290 7.914000 31 C 6.469445 9.714083 11.780004 1.159791 9.234994 32 H 3.327488 4.962622 5.977134 10.938247 2.141369 33 H 2.951481 2.718517 4.199876 9.345386 2.163476 34 H 3.976308 3.304518 3.917401 10.975175 2.197464 35 H 2.803769 5.331229 7.108110 9.337692 2.827459 36 H 4.066477 5.510923 6.830774 11.083764 2.770463 37 H 3.275016 6.411615 7.883263 10.192362 3.500291 38 H 3.764303 1.996869 4.087490 9.635946 1.934687 39 H 5.242355 3.554706 4.842244 11.456425 2.710671 40 H 7.576866 5.913971 5.370750 15.019879 4.726424 41 H 7.552465 5.229931 5.584479 13.925199 4.710794 42 H 6.364388 3.227649 2.151829 12.875850 3.923154 43 H 3.355992 7.346577 8.722837 7.733455 5.805887 44 H 7.160223 2.101066 2.149709 11.985093 4.924149 45 H 4.091068 8.422475 10.118398 5.633873 7.122904 46 H 2.466966 5.636417 7.806001 5.652137 4.732988 47 H 5.836151 9.788809 11.652390 3.490276 8.894204 48 H 4.853315 7.544914 9.732632 3.492901 7.142990 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849596 4.491618 17 C 3.561991 3.642070 1.394810 3.622536 4.909165 18 C 3.672101 4.400815 5.887067 4.292278 2.217468 19 C 4.449647 4.387736 2.448794 4.871449 5.830567 20 C 4.739866 4.801618 2.438290 4.685715 6.164759 21 C 4.828280 2.528849 3.454659 6.032437 5.409215 22 C 3.915571 4.543226 6.178597 4.770859 2.436467 23 C 5.074371 5.076029 2.792961 5.197880 6.527209 24 C 4.939033 5.509470 7.016586 5.349869 3.585025 25 C 5.612302 3.474089 4.081519 6.530612 6.170596 26 C 6.159484 6.689229 8.322411 6.587522 4.722764 27 C 5.220290 5.693067 7.001636 5.434512 4.122909 28 C 7.352161 7.800718 9.418720 7.671511 5.972014 29 C 6.581477 6.962009 8.269260 6.702060 5.507723 30 C 7.534777 7.920626 9.396819 7.722619 6.301284 31 C 8.915412 9.243572 10.698138 9.036411 7.718568 32 H 1.093615 2.824085 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179838 2.621738 34 H 2.744586 1.089074 2.865164 4.224257 3.062783 35 H 2.166128 4.185470 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776152 3.753193 39 H 3.745537 3.883468 2.129417 3.619038 4.932960 40 H 5.164524 5.067022 3.424223 5.655728 6.474241 41 H 5.619641 5.710778 3.422445 5.384840 7.020062 42 H 4.984796 2.864844 3.749563 6.270972 5.561880 43 H 4.950746 5.414063 7.177971 5.814501 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021538 45 H 6.339681 6.909273 8.604569 6.862923 4.847302 46 H 4.573969 5.045159 6.138846 4.715814 3.720025 47 H 8.288873 8.727445 10.410877 8.628967 6.866787 48 H 7.047601 7.361104 8.504304 7.054823 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501183 4.154206 6.828268 4.223152 4.787210 22 C 6.651568 7.277222 1.367456 8.006410 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766027 1.475713 9.249697 9.138942 25 C 4.674014 4.182135 7.305861 5.286757 4.844210 26 C 9.119988 9.130662 2.510379 10.485498 10.497982 27 C 8.066268 7.523131 2.483067 9.373288 8.901619 28 C 10.307843 10.118170 3.780686 11.666201 11.498525 29 C 9.384169 8.687926 3.762728 10.673070 10.054905 30 C 10.427961 9.922267 4.269927 11.753234 11.299916 31 C 11.775228 11.141320 5.705403 13.085540 12.508581 32 H 2.753706 3.842848 4.310542 3.980997 4.812566 33 H 4.137417 4.473398 3.607812 5.461302 5.725704 34 H 2.924684 4.164680 4.682037 4.205562 5.163171 35 H 4.574991 3.832647 4.105480 5.597499 4.991558 36 H 3.392027 2.997363 5.355278 4.177807 3.849487 37 H 4.569214 4.624480 4.322835 5.536298 5.579588 38 H 3.998264 2.880393 4.907304 5.047640 4.194138 39 H 3.349862 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400902 4.638285 7.077406 4.050058 5.152037 43 H 7.568293 8.314302 2.211832 8.912767 9.570699 44 H 5.558712 4.721628 8.034101 6.054350 5.274921 45 H 9.259387 9.532732 2.740656 10.625306 10.872733 46 H 7.287507 6.551002 2.670796 8.552469 7.921233 47 H 11.248256 11.153816 4.655689 12.614224 12.531877 48 H 9.708708 8.758024 4.630040 10.943838 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794289 8.840245 0.000000 24 C 7.829235 2.538728 9.780058 0.000000 25 C 2.089991 7.711098 5.337753 8.006584 0.000000 26 C 8.953554 3.033743 11.087588 1.400236 9.207884 27 C 7.896467 3.763316 9.716025 1.400044 7.711849 28 C 9.981697 4.413860 12.185010 2.421472 10.024029 29 C 9.042038 4.946632 10.945724 2.421408 8.664169 30 C 10.022793 5.209765 12.122480 2.794416 9.778644 31 C 11.253570 6.621350 13.393866 4.229915 10.857495 32 H 4.831877 4.222487 4.841600 5.693525 5.970053 33 H 3.241120 3.836209 6.112125 4.600660 3.883502 34 H 2.645704 4.503997 5.151884 5.938388 4.135604 35 H 6.340306 4.877271 5.743011 4.911800 6.511196 36 H 6.021311 5.792502 4.343442 6.409703 6.494502 37 H 6.910462 4.659528 5.958475 5.393199 7.551616 38 H 3.708022 5.652609 5.092813 5.579097 3.189904 39 H 4.607739 7.257093 3.370056 7.384759 4.200477 40 H 4.708906 8.511651 2.161045 9.969461 6.012568 41 H 5.595789 9.416791 2.143682 9.809145 5.324040 42 H 1.080353 6.922711 4.875026 8.198023 3.149385 43 H 7.616022 1.079835 9.810050 2.943347 8.514834 44 H 3.134033 8.550242 5.900659 8.599059 1.080329 45 H 9.170570 2.746968 11.342240 2.161771 9.649678 46 H 7.207738 4.023320 8.800273 2.145806 6.904795 47 H 10.881925 5.078145 13.181350 3.404476 10.986220 48 H 9.309479 5.884899 11.086378 3.404585 8.693335 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074220 7.523542 8.389467 33 H 5.741827 4.807008 6.813675 6.044015 6.944236 34 H 7.004590 6.341883 8.210321 7.650883 8.496026 35 H 6.206991 4.750938 7.156711 5.931176 7.039602 36 H 7.668298 6.413801 8.735330 7.651671 8.729708 37 H 6.494835 5.649382 7.607953 6.895996 7.784605 38 H 6.938034 5.164330 7.776945 6.238477 7.474503 39 H 8.777685 6.964124 9.657511 8.036331 9.329507 40 H 11.147359 10.200549 12.376775 11.527544 12.552392 41 H 11.190844 9.444740 12.118787 10.519539 11.815030 42 H 9.254193 8.431651 10.364926 9.635224 10.538996 43 H 2.931803 4.299628 4.260700 5.300777 5.285367 44 H 9.803760 8.154035 10.512462 8.986972 10.140272 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257857 3.317153 0.000000 34 H 9.859915 2.596397 1.778836 0.000000 35 H 8.288830 3.058563 4.272298 4.725597 0.000000 36 H 10.016849 2.494693 4.740900 4.534354 1.776170 37 H 9.103457 2.476312 4.895684 4.856780 1.774556 38 H 8.640437 4.034845 2.565181 3.477634 3.474081 39 H 10.479686 4.295669 4.508390 4.620573 3.509669 40 H 13.911364 4.513898 6.141292 4.680247 6.475786 41 H 12.960235 5.787043 6.573646 6.163894 5.544905 42 H 11.818260 4.753983 3.635543 2.542193 6.738448 43 H 6.625758 5.158462 4.667458 5.278377 5.935429 44 H 11.123663 6.907358 4.773286 5.187207 7.119064 45 H 4.584178 6.831619 6.000095 7.059225 6.641280 46 H 4.599204 5.581952 4.261008 5.806757 3.945537 47 H 2.674588 8.949797 7.729710 9.069268 8.158038 48 H 2.675619 8.054464 6.494001 8.154213 6.175033 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811593 0.000000 39 H 3.131720 4.675445 2.403589 0.000000 40 H 4.990412 6.194785 6.024042 4.948079 0.000000 41 H 4.508956 6.276577 4.742864 2.495743 4.297129 42 H 6.247720 7.042050 4.524317 5.262450 4.303731 43 H 6.831705 5.626773 6.640871 8.315177 9.350488 44 H 7.181754 8.308141 3.714358 4.576922 6.810722 45 H 7.950987 6.659822 7.492079 9.290216 11.199497 46 H 5.617925 5.090134 4.205259 5.936275 9.431947 47 H 9.705043 8.495831 8.823664 10.718790 13.287653 48 H 7.919640 7.341674 6.292757 8.001151 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459961 7.592917 0.000000 44 H 5.556145 4.165025 9.356903 0.000000 45 H 11.634946 9.349071 2.297759 10.327127 0.000000 46 H 8.420653 7.811922 4.764491 7.317425 4.293871 47 H 13.172280 11.218677 4.718796 11.484608 2.456188 48 H 10.454770 9.996466 6.316755 8.892885 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630550243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209109637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000335 -0.000002724 -0.000001660 2 9 0.000000297 -0.000001792 -0.000000335 3 9 -0.000000170 0.000001451 0.000000078 4 8 -0.000000159 0.000001323 0.000000453 5 7 0.000000192 -0.000000760 0.000002347 6 7 -0.000000102 -0.000000272 -0.000001145 7 7 0.000000058 0.000000474 0.000002915 8 7 0.000000293 -0.000000719 0.000004243 9 7 -0.000000310 0.000001585 0.000000009 10 6 0.000000043 0.000000170 -0.000000081 11 6 0.000000074 -0.000000369 -0.000001363 12 6 0.000000240 -0.000001207 0.000001118 13 6 -0.000000075 0.000000413 0.000000355 14 6 -0.000000174 0.000000912 -0.000002359 15 6 0.000000165 -0.000000904 -0.000001594 16 6 0.000000115 -0.000000468 -0.000000335 17 6 -0.000000342 0.000001818 0.000000160 18 6 0.000000327 -0.000001161 -0.000001253 19 6 -0.000000060 -0.000000193 -0.000000241 20 6 -0.000000243 0.000002164 0.000000291 21 6 -0.000000145 -0.000000951 0.000003153 22 6 0.000000290 -0.000002436 -0.000001660 23 6 -0.000000200 0.000001104 0.000000198 24 6 0.000000063 -0.000000567 -0.000001043 25 6 -0.000000127 0.000000308 0.000004427 26 6 0.000000016 -0.000001356 -0.000001418 27 6 -0.000000130 0.000000756 -0.000000344 28 6 0.000000125 -0.000000806 -0.000000991 29 6 -0.000000424 0.000001372 -0.000000334 30 6 -0.000000227 0.000000464 -0.000000350 31 6 0.000000268 0.000001320 -0.000000551 32 1 0.000000105 -0.000001067 -0.000001729 33 1 0.000000180 -0.000001118 0.000001225 34 1 0.000000242 -0.000002012 0.000000833 35 1 -0.000000232 0.000001682 -0.000002119 36 1 -0.000000201 0.000001333 -0.000002427 37 1 -0.000000094 0.000000541 -0.000003464 38 1 -0.000000166 0.000001377 0.000001451 39 1 -0.000000339 0.000002572 0.000000477 40 1 0.000000150 -0.000000978 -0.000000341 41 1 -0.000000421 0.000003179 0.000000520 42 1 0.000000339 -0.000002315 0.000002779 43 1 0.000000461 -0.000003334 -0.000001666 44 1 -0.000000127 0.000001154 0.000005028 45 1 0.000000319 -0.000002350 -0.000001840 46 1 -0.000000158 0.000001338 -0.000000238 47 1 0.000000215 -0.000001336 -0.000001371 48 1 -0.000000285 0.000002382 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005028 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000070 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 101 102 120 144 162 163 174 DE= -4.59D-11 DEPred=-2.12D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00265 0.00279 0.00412 0.00448 0.00568 Eigenvalues --- 0.00695 0.01004 0.01153 0.01522 0.01720 Eigenvalues --- 0.01753 0.01885 0.01927 0.02063 0.02097 Eigenvalues --- 0.02130 0.02152 0.02184 0.02192 0.02197 Eigenvalues --- 0.02217 0.02224 0.02234 0.02263 0.02276 Eigenvalues --- 0.02282 0.02314 0.02352 0.02428 0.02491 Eigenvalues --- 0.02542 0.02788 0.03063 0.03933 0.04479 Eigenvalues --- 0.05003 0.05284 0.05579 0.05591 0.05629 Eigenvalues --- 0.05682 0.05968 0.06519 0.07133 0.07303 Eigenvalues --- 0.07994 0.08295 0.08564 0.09263 0.12438 Eigenvalues --- 0.13111 0.14287 0.14970 0.15477 0.15641 Eigenvalues --- 0.15924 0.15982 0.15991 0.16003 0.16012 Eigenvalues --- 0.16038 0.16060 0.16132 0.16408 0.16635 Eigenvalues --- 0.17690 0.19309 0.20058 0.21531 0.21841 Eigenvalues --- 0.22270 0.22617 0.22808 0.23201 0.23819 Eigenvalues --- 0.24210 0.24285 0.24451 0.24952 0.25037 Eigenvalues --- 0.25181 0.25510 0.25895 0.26522 0.27382 Eigenvalues --- 0.28057 0.29586 0.29698 0.31604 0.32372 Eigenvalues --- 0.32581 0.33082 0.33691 0.34369 0.34519 Eigenvalues --- 0.34624 0.34690 0.34771 0.35104 0.35356 Eigenvalues --- 0.35418 0.35503 0.35561 0.35591 0.35650 Eigenvalues --- 0.35719 0.35767 0.36038 0.36115 0.36674 Eigenvalues --- 0.36977 0.40071 0.42103 0.42456 0.42757 Eigenvalues --- 0.43195 0.43814 0.44582 0.45652 0.45978 Eigenvalues --- 0.46574 0.46682 0.47344 0.47644 0.47870 Eigenvalues --- 0.48317 0.49203 0.49565 0.50729 0.51182 Eigenvalues --- 0.52714 0.53654 0.55111 0.55956 0.61405 Eigenvalues --- 0.64243 0.67458 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.54373647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64603647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 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1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -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 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.518533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710378 2.595249 2 9 0 -3.549830 -0.978222 1.772335 3 9 0 -6.993191 -0.951995 -1.392014 4 8 0 -0.814882 0.230077 -1.271360 5 7 0 -2.110081 2.017348 0.699216 6 7 0 1.553242 -1.056715 0.251094 7 7 0 -1.842795 2.724431 -0.423212 8 7 0 -3.649889 3.570810 0.627722 9 7 0 8.624520 1.004076 -1.666997 10 6 0 -1.512280 -0.225109 -0.138772 11 6 0 -0.879979 -1.585530 0.283930 12 6 0 -1.358413 0.815101 0.998542 13 6 0 -2.998293 -0.432525 -0.467526 14 6 0 -0.817009 -2.562812 -0.894334 15 6 0 0.486855 -1.414915 0.895938 16 6 0 -3.943198 -0.794307 0.490859 17 6 0 -3.470600 -0.256795 -1.768118 18 6 0 2.655279 -0.988004 1.077176 19 6 0 -5.286951 -0.974733 0.214121 20 6 0 -4.810341 -0.427872 -2.099003 21 6 0 -3.193751 2.528171 1.301869 22 6 0 2.412470 -1.306176 2.384748 23 6 0 -5.696821 -0.783857 -1.096128 24 6 0 3.949623 -0.574726 0.501326 25 6 0 -2.793017 3.643551 -0.419583 26 6 0 5.148113 -0.723184 1.210017 27 6 0 3.983962 -0.018685 -0.783104 28 6 0 6.352224 -0.316857 0.657972 29 6 0 5.182996 0.389111 -1.346111 30 6 0 6.372904 0.242800 -0.624780 31 6 0 7.618177 0.663650 -1.201705 32 1 0 -1.534009 -2.002960 1.054639 33 1 0 -0.303006 1.077055 1.095187 34 1 0 -1.721719 0.427242 1.949151 35 1 0 -0.154820 -2.176468 -1.669796 36 1 0 -1.811704 -2.712827 -1.320749 37 1 0 -0.436266 -3.529583 -0.556728 38 1 0 -1.005255 1.178539 -1.369912 39 1 0 -2.756056 0.014954 -2.535254 40 1 0 -5.984593 -1.252057 0.993870 41 1 0 -5.164907 -0.289064 -3.112963 42 1 0 -3.601821 2.117732 2.214109 43 1 0 3.096828 -1.312832 3.220005 44 1 0 -2.862532 4.390559 -1.196923 45 1 0 5.149732 -1.171043 2.197615 46 1 0 3.056667 0.090831 -1.332834 47 1 0 7.276209 -0.436422 1.212072 48 1 0 5.201953 0.821429 -2.340084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603210 4.266616 6.291530 0.000000 5 N 5.071091 3.492550 6.085639 2.958893 0.000000 6 N 2.560267 5.325569 8.703579 3.095434 4.803188 7 N 5.961714 4.630771 6.401660 2.828031 1.353237 8 N 7.154743 4.691891 5.976015 4.775382 2.188461 9 N 9.349832 12.805207 15.742132 9.479341 11.038901 10 C 3.851548 2.893289 5.669159 1.405815 2.467429 11 C 2.835541 3.116453 6.370362 2.391568 3.829667 12 C 3.661438 2.935485 6.370879 2.406270 1.449137 13 C 5.012203 2.370434 4.133248 2.419189 2.855186 14 C 3.922250 4.134049 6.402159 2.818223 5.018895 15 C 1.745966 4.153746 7.835822 3.016240 4.308504 16 C 5.231403 1.353049 3.587831 3.733784 3.362906 17 C 6.247538 3.614075 3.610181 2.745296 3.620839 18 C 2.535068 6.243935 9.959476 4.363641 5.646561 19 C 6.538400 2.333588 2.343382 4.863911 4.390942 20 C 7.394977 4.108410 2.353587 4.132987 4.593532 21 C 5.937453 3.555689 5.814146 4.190675 1.341071 22 C 1.716225 6.002635 10.141786 5.113023 5.860060 23 C 7.493170 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617091 11.111807 5.146905 6.593787 25 C 7.096653 5.170886 6.301279 4.036130 2.088695 26 C 4.708264 8.719832 12.419105 6.528648 7.775141 27 C 4.968182 8.013052 11.033573 4.830029 6.593942 28 C 6.082094 9.986486 13.516876 7.442370 8.778430 29 C 6.286812 9.373183 12.249906 6.000451 7.747483 30 C 6.761081 10.280939 13.441304 7.216820 8.767156 31 C 8.192486 11.673262 14.701652 8.444484 10.004249 32 H 2.777002 2.372491 6.073986 3.303615 4.076894 33 H 3.338473 3.901867 7.420363 2.565138 2.075203 34 H 3.336940 2.312701 6.391721 3.351554 2.059515 35 H 4.386437 4.980979 6.952684 2.527032 5.198399 36 H 4.789844 3.949317 5.472971 3.107536 5.152072 37 H 3.830196 4.650620 7.094711 3.845659 5.928533 38 H 5.213148 4.582598 6.355709 0.972386 2.491090 39 H 6.453404 4.491302 4.493918 2.326341 3.858583 40 H 6.945152 2.570809 2.607633 5.835572 5.078157 41 H 8.347633 5.191295 2.596876 4.752234 5.402241 42 H 5.814337 3.127747 5.824837 4.845489 2.128443 43 H 2.453393 6.810710 11.099973 6.152593 6.675056 44 H 8.044205 6.173547 6.755981 4.637674 3.129481 45 H 4.442695 8.712085 12.664280 7.040848 8.069444 46 H 4.894763 7.377720 10.103990 3.874540 5.876732 47 H 6.784174 10.854058 14.514229 8.489841 9.715269 48 H 7.107569 9.835876 12.359831 6.139558 8.008334 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973407 2.255307 0.000000 9 N 7.611104 10.680417 12.748136 0.000000 10 C 3.200155 2.981599 4.423334 10.324780 0.000000 11 C 2.490238 4.472453 5.863313 10.042295 1.558598 12 C 3.541202 2.429310 3.603095 10.334397 1.548933 13 C 4.650000 3.362069 4.201289 11.772524 1.536012 14 C 3.032890 5.406397 6.925546 10.122360 2.553259 15 C 1.296654 4.929667 6.483984 8.868018 2.546136 16 C 5.507922 4.198659 4.377100 12.877813 2.574837 17 C 5.473215 3.653249 4.519154 12.161083 2.547703 18 C 1.378991 6.022127 7.793583 6.865181 4.407844 19 C 6.840785 5.094332 4.849021 14.176859 3.864533 20 C 6.812753 4.642372 4.977061 13.517862 3.841982 21 C 6.040652 2.199887 1.322736 12.280414 3.533177 22 C 2.313651 6.499055 7.976486 7.768106 4.789627 23 C 7.379219 5.254942 5.111234 14.443802 4.328870 24 C 2.457147 6.729883 8.657600 5.389703 5.510385 25 C 6.436791 1.322013 1.355127 11.784864 4.084810 26 C 3.735488 7.964062 9.807257 4.831774 6.813820 27 C 2.838217 6.450217 8.552811 4.833434 5.537730 28 C 4.872697 8.807766 10.731129 3.509084 7.905293 29 C 4.220970 7.461045 9.593700 3.510732 6.830934 30 C 5.068041 8.584686 10.634885 2.595290 7.913992 31 C 6.469444 9.714055 11.779970 1.159790 9.234986 32 H 3.327489 4.962622 5.977133 10.938248 2.141368 33 H 2.951461 2.718517 4.199877 9.345357 2.163476 34 H 3.976291 3.304518 3.917401 10.975150 2.197464 35 H 2.803772 5.331232 7.108114 9.337702 2.827460 36 H 4.066480 5.510927 6.830780 11.083774 2.770463 37 H 3.275025 6.411617 7.883265 10.192379 3.500292 38 H 3.764297 1.996871 4.087492 9.635936 1.934686 39 H 5.242353 3.554720 4.842258 11.456428 2.710671 40 H 7.576862 5.913972 5.370750 15.019871 4.726424 41 H 7.552463 5.229946 5.584499 13.925205 4.710795 42 H 6.364372 3.227649 2.151829 12.875816 3.923154 43 H 3.355992 7.346591 8.722848 7.733449 5.805894 44 H 7.160211 2.101065 2.149709 11.985058 4.924150 45 H 4.091058 8.422523 10.118451 5.633873 7.122914 46 H 2.466977 5.636310 7.805890 5.652139 4.732957 47 H 5.836145 9.788839 11.652424 3.490275 8.894210 48 H 4.853321 7.544819 9.732527 3.492903 7.142965 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078683 0.000000 15 C 1.507282 2.896294 3.869158 2.494555 0.000000 16 C 3.170516 3.086916 1.393641 3.849602 4.491617 17 C 3.561988 3.642074 1.394810 3.622535 4.909164 18 C 3.672101 4.400807 5.887065 4.292278 2.217467 19 C 4.449646 4.387737 2.448794 4.871453 5.830564 20 C 4.739863 4.801622 2.438290 4.685713 6.164757 21 C 4.828279 2.528849 3.454660 6.032439 5.409211 22 C 3.915571 4.543231 6.178599 4.770854 2.436467 23 C 5.074368 5.076031 2.792961 5.197882 6.527206 24 C 4.939032 5.509455 7.016583 5.349872 3.585024 25 C 5.612303 3.474089 4.081523 6.530616 6.170595 26 C 6.159478 6.689240 8.322413 6.587503 4.722760 27 C 5.220296 5.693017 7.001624 5.434545 4.122911 28 C 7.352156 7.800721 9.418721 7.671497 5.972011 29 C 6.581482 6.961961 8.269249 6.702090 5.507724 30 C 7.534776 7.920604 9.396814 7.722626 6.301283 31 C 8.915412 9.243549 10.698133 9.036420 7.718567 32 H 1.093615 2.824084 2.631992 2.150819 2.110657 33 H 2.842604 1.091717 3.462004 4.179835 2.621735 34 H 2.744583 1.089074 2.865164 4.224255 3.062776 35 H 2.166127 4.185468 3.545720 1.090457 2.752218 36 H 2.171153 4.246276 2.708461 1.092591 3.446978 37 H 2.164007 4.705901 4.020412 1.092515 2.726575 38 H 3.223503 2.422062 2.716989 3.776152 3.753196 39 H 3.745533 3.883472 2.129416 3.619033 4.932959 40 H 5.164524 5.067021 3.424223 5.655734 6.474238 41 H 5.619637 5.710783 3.422446 5.384837 7.020060 42 H 4.984794 2.864844 3.749563 6.270973 5.561875 43 H 4.950746 5.414072 7.177975 5.814495 3.496236 44 H 6.468160 4.457167 4.879814 7.254316 7.021538 45 H 6.339669 6.909305 8.604574 6.862883 4.847293 46 H 4.573980 5.045078 6.138827 4.715874 3.720031 47 H 8.288866 8.727463 10.410881 8.628943 6.866783 48 H 7.047610 7.361038 8.504288 7.054870 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793876 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501180 4.154215 6.828259 4.223153 4.787221 22 C 6.651567 7.277226 1.367455 8.006408 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895882 7.766027 1.475713 9.249692 9.138942 25 C 4.674014 4.182149 7.305856 5.286761 4.844227 26 C 9.119988 9.130664 2.510378 10.485497 10.497982 27 C 8.066254 7.523127 2.483067 9.373277 8.901618 28 C 10.307842 10.118172 3.780685 11.666200 11.498526 29 C 9.384155 8.687923 3.762727 10.673059 10.054904 30 C 10.427953 9.922267 4.269926 11.753228 11.299916 31 C 11.775220 11.141320 5.705402 13.085534 12.508582 32 H 2.753704 3.842842 4.310542 3.980992 4.812559 33 H 4.137416 4.473402 3.607803 5.461303 5.725708 34 H 2.924682 4.164682 4.682026 4.205562 5.163173 35 H 4.574998 3.832650 4.105479 5.597506 4.991561 36 H 3.392037 2.997360 5.355278 4.177815 3.849484 37 H 4.569218 4.624477 4.322836 5.536300 5.579585 38 H 3.998263 2.880396 4.907307 5.047640 4.194140 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644307 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400897 4.638290 7.077395 4.050057 5.152044 43 H 7.568294 8.314306 2.211831 8.912766 9.570702 44 H 5.558712 4.721643 8.034097 6.054355 5.274939 45 H 9.259391 9.532734 2.740654 10.625307 10.872732 46 H 7.287485 6.550994 2.670795 8.552453 7.921230 47 H 11.248259 11.153820 4.655688 12.614225 12.531879 48 H 9.708689 8.758019 4.630040 10.943824 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794296 8.840245 0.000000 24 C 7.829217 2.538727 9.780056 0.000000 25 C 2.089990 7.711107 5.337765 8.006569 0.000000 26 C 8.953571 3.033746 11.087587 1.400235 9.207905 27 C 7.896401 3.763311 9.716020 1.400044 7.711781 28 C 9.981705 4.413861 12.185010 2.421472 10.024041 29 C 9.041972 4.946627 10.945719 2.421407 8.664099 30 C 10.022763 5.209762 12.122477 2.794415 9.778615 31 C 11.253537 6.621347 13.393864 4.229914 10.857462 32 H 4.831875 4.222487 4.841593 5.693525 5.970052 33 H 3.241121 3.836218 6.112127 4.600642 3.883502 34 H 2.645705 4.503998 5.151886 5.938371 4.135604 35 H 6.340309 4.877265 5.743016 4.911802 6.511201 36 H 6.021315 5.792498 4.343445 6.409706 6.494507 37 H 6.910462 4.659519 5.958474 5.393206 7.551618 38 H 3.708023 5.652622 5.092814 5.579094 3.189906 39 H 4.607749 7.257098 3.370057 7.384760 4.200494 40 H 4.708905 8.511647 2.161045 9.969455 6.012569 41 H 5.595803 9.416793 2.143682 9.809146 5.324061 42 H 1.080353 6.922714 4.875030 8.198004 3.149384 43 H 7.616031 1.079835 9.810050 2.943344 8.514846 44 H 3.134032 8.550252 5.900673 8.599045 1.080329 45 H 9.170619 2.746977 11.342238 2.161770 9.649731 46 H 7.207636 4.023312 8.800265 2.145806 6.904683 47 H 10.881954 5.078149 13.181351 3.404476 10.986255 48 H 9.309385 5.884893 11.086373 3.404585 8.693230 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523547 8.389467 33 H 5.741841 4.806944 6.813680 6.043956 6.944209 34 H 7.004598 6.341834 8.210322 7.650835 8.496002 35 H 6.206968 4.750975 7.156695 5.931209 7.039609 36 H 7.668280 6.413830 8.735316 7.651699 8.729715 37 H 6.494809 5.649430 7.607937 6.896041 7.784619 38 H 6.938049 5.164298 7.776955 6.238446 7.474493 39 H 8.777687 6.964123 9.657513 8.036330 9.329509 40 H 11.147357 10.200536 12.376772 11.527531 12.552384 41 H 11.190844 9.444742 12.118789 10.519543 11.815033 42 H 9.254208 8.431588 10.364932 9.635160 10.538966 43 H 2.931810 4.299617 4.260703 5.300766 5.285361 44 H 9.803783 8.153966 10.512475 8.986899 10.140243 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257829 3.317153 0.000000 34 H 9.859890 2.596395 1.778836 0.000000 35 H 8.288839 3.058564 4.272294 4.725595 0.000000 36 H 10.016857 2.494694 4.740899 4.534355 1.776170 37 H 9.103473 2.476312 4.895681 4.856777 1.774557 38 H 8.640427 4.034844 2.565183 3.477635 3.474081 39 H 10.479688 4.295661 4.508394 4.620576 3.509669 40 H 13.911356 4.513895 6.141292 4.680246 6.475794 41 H 12.960239 5.787034 6.573651 6.163898 5.544907 42 H 11.818227 4.753980 3.635544 2.542193 6.738448 43 H 6.625753 5.158462 4.667470 5.278382 5.935422 44 H 11.123630 6.907358 4.773285 5.187207 7.119070 45 H 4.584179 6.831608 6.000137 7.059255 6.641236 46 H 4.599205 5.581961 4.260906 5.806683 3.945609 47 H 2.674588 8.949791 7.729733 9.069283 8.158009 48 H 2.675619 8.054471 6.493921 8.154149 6.175087 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811593 0.000000 39 H 3.131710 4.675439 2.403593 0.000000 40 H 4.990422 6.194789 6.024042 4.948079 0.000000 41 H 4.508949 6.276571 4.742868 2.495744 4.297129 42 H 6.247723 7.042049 4.524317 5.262456 4.303727 43 H 6.831700 5.626762 6.640885 8.315183 9.350485 44 H 7.181759 8.308145 3.714361 4.576941 6.810724 45 H 7.950948 6.659766 7.492106 9.290216 11.199498 46 H 5.617978 5.090217 4.205198 5.936271 9.431929 47 H 9.705018 8.495797 8.823683 10.718793 13.287653 48 H 7.919685 7.341742 6.292710 8.001150 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459964 7.592924 0.000000 44 H 5.556169 4.165024 9.356917 0.000000 45 H 11.634943 9.349118 2.297782 10.327182 0.000000 46 H 8.420657 7.811824 4.764476 7.317312 4.293870 47 H 13.172282 11.218704 4.718805 11.484645 2.456190 48 H 10.454776 9.996376 6.316742 8.892774 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632491775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7211051148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000002667 -0.000001748 2 9 0.000000278 -0.000001819 -0.000000380 3 9 -0.000000291 0.000001468 0.000000067 4 8 -0.000000254 0.000001446 0.000000469 5 7 -0.000000164 -0.000000455 0.000002489 6 7 -0.000000055 -0.000000336 -0.000001219 7 7 -0.000000008 0.000000405 0.000003181 8 7 0.000000124 -0.000000705 0.000004311 9 7 -0.000000228 0.000001613 -0.000000103 10 6 -0.000000110 0.000000104 0.000000133 11 6 0.000000082 -0.000000351 -0.000001488 12 6 0.000000078 -0.000001017 0.000001089 13 6 0.000000006 0.000000456 0.000000119 14 6 -0.000000172 0.000001009 -0.000002312 15 6 0.000000145 -0.000001041 -0.000001436 16 6 0.000000159 -0.000000498 -0.000000280 17 6 -0.000000195 0.000001814 0.000000328 18 6 0.000000273 -0.000001088 -0.000001175 19 6 -0.000000163 -0.000000215 -0.000000280 20 6 -0.000000290 0.000002152 0.000000310 21 6 0.000000285 -0.000001544 0.000003286 22 6 0.000000266 -0.000002490 -0.000001649 23 6 -0.000000014 0.000001086 0.000000210 24 6 0.000000066 -0.000000590 -0.000001069 25 6 0.000000164 0.000000378 0.000003950 26 6 0.000000083 -0.000001287 -0.000001390 27 6 -0.000000075 0.000000695 -0.000000322 28 6 0.000000155 -0.000000591 -0.000001361 29 6 0.000000004 0.000001305 -0.000000258 30 6 -0.000000108 0.000000524 -0.000000504 31 6 -0.000000236 0.000001127 -0.000000153 32 1 0.000000145 -0.000001152 -0.000001720 33 1 0.000000144 -0.000001133 0.000001194 34 1 0.000000297 -0.000001945 0.000000747 35 1 -0.000000277 0.000001658 -0.000002089 36 1 -0.000000255 0.000001332 -0.000002463 37 1 -0.000000080 0.000000524 -0.000003468 38 1 -0.000000112 0.000001373 0.000001405 39 1 -0.000000371 0.000002612 0.000000483 40 1 0.000000163 -0.000000995 -0.000000356 41 1 -0.000000410 0.000003202 0.000000535 42 1 0.000000344 -0.000002290 0.000002769 43 1 0.000000434 -0.000003344 -0.000001668 44 1 -0.000000157 0.000001265 0.000004951 45 1 0.000000290 -0.000002293 -0.000001778 46 1 -0.000000213 0.000001306 -0.000000275 47 1 0.000000130 -0.000001296 -0.000001352 48 1 -0.000000307 0.000002285 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004951 RMS 0.000001368 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 0.000000058 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 95 101 102 120 144 162 163 175 DE= 3.37D-11 DEPred=-3.52D-11 R=-9.56D-01 Trust test=-9.56D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00273 0.00293 0.00374 0.00445 0.00529 Eigenvalues --- 0.00669 0.01002 0.01155 0.01529 0.01725 Eigenvalues --- 0.01776 0.01882 0.01888 0.02057 0.02098 Eigenvalues --- 0.02135 0.02152 0.02183 0.02192 0.02197 Eigenvalues --- 0.02217 0.02224 0.02234 0.02263 0.02275 Eigenvalues --- 0.02283 0.02312 0.02337 0.02416 0.02501 Eigenvalues --- 0.02545 0.02796 0.03001 0.03935 0.04434 Eigenvalues --- 0.05001 0.05290 0.05581 0.05613 0.05636 Eigenvalues --- 0.05684 0.05964 0.06536 0.07192 0.07287 Eigenvalues --- 0.08083 0.08329 0.08644 0.09274 0.12400 Eigenvalues --- 0.13166 0.14580 0.14994 0.15480 0.15669 Eigenvalues --- 0.15923 0.15983 0.15991 0.16002 0.16009 Eigenvalues --- 0.16037 0.16060 0.16143 0.16421 0.16571 Eigenvalues --- 0.17708 0.19742 0.20499 0.21548 0.21853 Eigenvalues --- 0.22304 0.22698 0.22837 0.23178 0.23802 Eigenvalues --- 0.24223 0.24346 0.24439 0.24953 0.25031 Eigenvalues --- 0.25192 0.25522 0.25943 0.26567 0.27385 Eigenvalues --- 0.28244 0.29658 0.29844 0.31596 0.32400 Eigenvalues --- 0.32636 0.33427 0.33803 0.34396 0.34520 Eigenvalues --- 0.34639 0.34697 0.34828 0.35084 0.35343 Eigenvalues --- 0.35398 0.35503 0.35565 0.35599 0.35662 Eigenvalues --- 0.35719 0.35775 0.36040 0.36120 0.36670 Eigenvalues --- 0.37226 0.40029 0.42128 0.42471 0.42730 Eigenvalues --- 0.43139 0.43794 0.44727 0.45928 0.46342 Eigenvalues --- 0.46565 0.46713 0.47308 0.47751 0.47894 Eigenvalues --- 0.48575 0.49189 0.49690 0.50829 0.51210 Eigenvalues --- 0.52673 0.53688 0.55086 0.55925 0.61409 Eigenvalues --- 0.64234 0.67258 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.00442218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73040384D-03 Quartic linear search produced a step of -0.79012. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 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1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02509 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.229183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710388 2.595241 2 9 0 -3.549830 -0.978231 1.772331 3 9 0 -6.993190 -0.951985 -1.392018 4 8 0 -0.814882 0.230088 -1.271356 5 7 0 -2.110084 2.017347 0.699229 6 7 0 1.553244 -1.056718 0.251089 7 7 0 -1.842803 2.724432 -0.423198 8 7 0 -3.649895 3.570805 0.627744 9 7 0 8.624523 1.004077 -1.666996 10 6 0 -1.512280 -0.225105 -0.138771 11 6 0 -0.879978 -1.585530 0.283923 12 6 0 -1.358414 0.815099 0.998548 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817011 -2.562804 -0.894347 15 6 0 0.486856 -1.414919 0.895931 16 6 0 -3.943198 -0.794308 0.490856 17 6 0 -3.470599 -0.256783 -1.768118 18 6 0 2.655281 -0.988011 1.077172 19 6 0 -5.286951 -0.974733 0.214116 20 6 0 -4.810341 -0.427858 -2.099004 21 6 0 -3.193753 2.528165 1.301886 22 6 0 2.412471 -1.306189 2.384742 23 6 0 -5.696821 -0.783849 -1.096131 24 6 0 3.949626 -0.574733 0.501323 25 6 0 -2.793026 3.643551 -0.419564 26 6 0 5.148108 -0.723130 1.210039 27 6 0 3.983974 -0.018749 -0.783132 28 6 0 6.352219 -0.316803 0.657995 29 6 0 5.183008 0.389048 -1.346138 30 6 0 6.372907 0.242796 -0.624783 31 6 0 7.618180 0.663648 -1.201706 32 1 0 -1.534007 -2.002964 1.054630 33 1 0 -0.303007 1.077054 1.095193 34 1 0 -1.721718 0.427235 1.949156 35 1 0 -0.154826 -2.176455 -1.669809 36 1 0 -1.811708 -2.712818 -1.320760 37 1 0 -0.436266 -3.529576 -0.556748 38 1 0 -1.005256 1.178550 -1.369903 39 1 0 -2.756056 0.014971 -2.535252 40 1 0 -5.984593 -1.252061 0.993864 41 1 0 -5.164906 -0.289045 -3.112963 42 1 0 -3.601820 2.117723 2.214127 43 1 0 3.096827 -1.312852 3.220000 44 1 0 -2.862545 4.390561 -1.196902 45 1 0 5.149721 -1.170940 2.197660 46 1 0 3.056685 0.090723 -1.332882 47 1 0 7.276197 -0.436321 1.212117 48 1 0 5.201971 0.821321 -2.340131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603209 4.266615 6.291530 0.000000 5 N 5.071092 3.492550 6.085636 2.958893 0.000000 6 N 2.560267 5.325570 8.703580 3.095436 4.803194 7 N 5.961715 4.630767 6.401652 2.828029 1.353237 8 N 7.154743 4.691889 5.976010 4.775382 2.188461 9 N 9.349833 12.805209 15.742133 9.479344 11.038910 10 C 3.851548 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370363 2.391568 3.829668 12 C 3.661438 2.935486 6.370879 2.406269 1.449137 13 C 5.012202 2.370433 4.133248 2.419189 2.855185 14 C 3.922251 4.134046 6.402157 2.818224 5.018895 15 C 1.745966 4.153746 7.835823 3.016240 4.308508 16 C 5.231403 1.353050 3.587831 3.733784 3.362905 17 C 6.247538 3.614075 3.610181 2.745296 3.620838 18 C 2.535068 6.243936 9.959477 4.363642 5.646567 19 C 6.538400 2.333588 2.343382 4.863911 4.390941 20 C 7.394976 4.108410 2.353587 4.132987 4.593530 21 C 5.937453 3.555689 5.814145 4.190676 1.341071 22 C 1.716224 6.002636 10.141787 5.113023 5.860064 23 C 7.493170 3.588235 1.340296 4.989198 4.892310 24 C 3.982660 7.617093 11.111808 5.146908 6.593794 25 C 7.096654 5.170882 6.301269 4.036129 2.088695 26 C 4.708263 8.719826 12.419106 6.528644 7.775120 27 C 4.968185 8.013064 11.033576 4.830041 6.593984 28 C 6.082094 9.986481 13.516877 7.442367 8.778413 29 C 6.286814 9.373193 12.249909 6.000462 7.747520 30 C 6.761083 10.280942 13.441306 7.216823 8.767165 31 C 8.192487 11.673265 14.701654 8.444487 10.004258 32 H 2.777001 2.372490 6.073988 3.303615 4.076895 33 H 3.338475 3.901868 7.420362 2.565135 2.075203 34 H 3.336939 2.312704 6.391722 3.351554 2.059515 35 H 4.386440 4.980975 6.952678 2.527031 5.198398 36 H 4.789843 3.949312 5.472967 3.107539 5.152071 37 H 3.830198 4.650619 7.094711 3.845659 5.928533 38 H 5.213148 4.582597 6.355708 0.972386 2.491090 39 H 6.453404 4.491302 4.493918 2.326342 3.858582 40 H 6.945151 2.570810 2.607633 5.835572 5.078155 41 H 8.347632 5.191295 2.596876 4.752234 5.402239 42 H 5.814335 3.127750 5.824842 4.845491 2.128442 43 H 2.453391 6.810710 11.099973 6.152594 6.675061 44 H 8.044206 6.173543 6.755967 4.637672 3.129481 45 H 4.442693 8.712074 12.664282 7.040841 8.069402 46 H 4.894768 7.377740 10.103996 3.874563 5.876807 47 H 6.784173 10.854048 14.514229 8.489834 9.715236 48 H 7.107572 9.835891 12.359834 6.139573 8.008392 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973413 2.255307 0.000000 9 N 7.611105 10.680429 12.748147 0.000000 10 C 3.200157 2.981596 4.423333 10.324783 0.000000 11 C 2.490239 4.472451 5.863313 10.042296 1.558599 12 C 3.541207 2.429310 3.603095 10.334403 1.548933 13 C 4.650001 3.362063 4.201287 11.772526 1.536012 14 C 3.032891 5.406394 6.925543 10.122361 2.553259 15 C 1.296654 4.929669 6.483986 8.868019 2.546136 16 C 5.507923 4.198654 4.377097 12.877815 2.574836 17 C 5.473216 3.653242 4.519152 12.161085 2.547703 18 C 1.378992 6.022134 7.793589 6.865182 4.407846 19 C 6.840786 5.094326 4.849016 14.176861 3.864532 20 C 6.812753 4.642364 4.977057 13.517863 3.841982 21 C 6.040657 2.199888 1.322736 12.280422 3.533177 22 C 2.313651 6.499060 7.976490 7.768108 4.789627 23 C 7.379221 5.254934 5.111229 14.443803 4.328870 24 C 2.457147 6.729892 8.657608 5.389704 5.510388 25 C 6.436798 1.322013 1.355127 11.784878 4.084808 26 C 3.735494 7.964043 9.807232 4.831774 6.813816 27 C 2.838211 6.450265 8.552860 4.833434 5.537743 28 C 4.872701 8.807751 10.731109 3.509085 7.905289 29 C 4.220967 7.461089 9.593746 3.510732 6.830944 30 C 5.068041 8.584698 10.634897 2.595291 7.913995 31 C 6.469445 9.714067 11.779981 1.159790 9.234989 32 H 3.327488 4.962621 5.977132 10.938249 2.141368 33 H 2.951467 2.718517 4.199876 9.345363 2.163476 34 H 3.976295 3.304518 3.917401 10.975154 2.197464 35 H 2.803776 5.331228 7.108111 9.337706 2.827459 36 H 4.066482 5.510923 6.830777 11.083777 2.770463 37 H 3.275023 6.411615 7.883264 10.192377 3.500292 38 H 3.764301 1.996869 4.087492 9.635940 1.934686 39 H 5.242354 3.554713 4.842256 11.456429 2.710671 40 H 7.576863 5.913966 5.370745 15.019874 4.726423 41 H 7.552464 5.229938 5.584495 13.925205 4.710794 42 H 6.364375 3.227649 2.151829 12.875822 3.923156 43 H 3.355992 7.346598 8.722853 7.733454 5.805894 44 H 7.160217 2.101066 2.149709 11.985074 4.924148 45 H 4.091068 8.422483 10.118401 5.633872 7.122905 46 H 2.466966 5.636393 7.805974 5.652138 4.732979 47 H 5.836151 9.788808 11.652383 3.490275 8.894202 48 H 4.853315 7.544886 9.732599 3.492903 7.142981 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849599 4.491617 17 C 3.561988 3.642073 1.394810 3.622532 4.909164 18 C 3.672101 4.400811 5.887067 4.292280 2.217468 19 C 4.449647 4.387737 2.448794 4.871450 5.830565 20 C 4.739862 4.801621 2.438290 4.685710 6.164757 21 C 4.828280 2.528849 3.454661 6.032438 5.409214 22 C 3.915570 4.543233 6.178599 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197879 6.527207 24 C 4.939033 5.509460 7.016585 5.349874 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159484 6.689223 8.322410 6.587525 4.722764 27 C 5.220291 5.693048 7.001632 5.434523 4.122908 28 C 7.352161 7.800708 9.418718 7.671515 5.972014 29 C 6.581478 6.961988 8.269256 6.702072 5.507722 30 C 7.534777 7.920610 9.396817 7.722628 6.301284 31 C 8.915413 9.243555 10.698135 9.036421 7.718568 32 H 1.093615 2.824085 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621739 34 H 2.744585 1.089074 2.865166 4.224256 3.062779 35 H 2.166127 4.185469 3.545715 1.090457 2.752220 36 H 2.171153 4.246276 2.708458 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223504 2.422061 2.716989 3.776152 3.753197 39 H 3.745533 3.883472 2.129417 3.619032 4.932959 40 H 5.164523 5.067021 3.424223 5.655731 6.474239 41 H 5.619637 5.710783 3.422446 5.384834 7.020060 42 H 4.984796 2.864844 3.749567 6.270973 5.561877 43 H 4.950746 5.414074 7.177975 5.814496 3.496235 44 H 6.468158 4.457167 4.879808 7.254311 7.021540 45 H 6.339681 6.909273 8.604569 6.862921 4.847302 46 H 4.573970 5.045135 6.138842 4.715829 3.720025 47 H 8.288873 8.727438 10.410876 8.628970 6.866787 48 H 7.047603 7.361079 8.504299 7.054838 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793878 0.000000 19 C 1.383767 2.782775 7.988998 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154216 6.828264 4.223153 4.787221 22 C 6.651568 7.277225 1.367455 8.006409 8.546605 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895884 7.766028 1.475713 9.249694 9.138943 25 C 4.674008 4.182141 7.305863 5.286753 4.844218 26 C 9.119985 9.130663 2.510379 10.485496 10.497983 27 C 8.066263 7.523132 2.483067 9.373284 8.901621 28 C 10.307840 10.118171 3.780685 11.666198 11.498527 29 C 9.384163 8.687927 3.762728 10.673066 10.054907 30 C 10.427956 9.922269 4.269927 11.753230 11.299918 31 C 11.775222 11.141321 5.705403 13.085536 12.508583 32 H 2.753705 3.842843 4.310542 3.980994 4.812560 33 H 4.137416 4.473400 3.607809 5.461303 5.725706 34 H 2.924685 4.164684 4.682029 4.205564 5.163175 35 H 4.574993 3.832644 4.105484 5.597501 4.991555 36 H 3.392032 2.997358 5.355280 4.177810 3.849481 37 H 4.569217 4.624475 4.322836 5.536299 5.579583 38 H 3.998262 2.880395 4.907310 5.047640 4.194140 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400901 4.638294 7.077398 4.050061 5.152049 43 H 7.568294 8.314306 2.211832 8.912766 9.570701 44 H 5.558705 4.721633 8.034105 6.054345 5.274927 45 H 9.259385 9.532733 2.740655 10.625304 10.872733 46 H 7.287501 6.551002 2.670796 8.552466 7.921235 47 H 11.248253 11.153818 4.655688 12.614221 12.531878 48 H 9.708701 8.758024 4.630040 10.943833 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794296 8.840245 0.000000 24 C 7.829223 2.538728 9.780057 0.000000 25 C 2.089990 7.711112 5.337756 8.006579 0.000000 26 C 8.953547 3.033742 11.087587 1.400236 9.207883 27 C 7.896445 3.763316 9.716024 1.400044 7.711832 28 C 9.981685 4.413859 12.185009 2.421472 10.024024 29 C 9.042012 4.946632 10.945723 2.421408 8.664147 30 C 10.022772 5.209765 12.122479 2.794416 9.778629 31 C 11.253546 6.621350 13.393866 4.229915 10.857476 32 H 4.831876 4.222485 4.841594 5.693525 5.970051 33 H 3.241120 3.836222 6.112126 4.600648 3.883502 34 H 2.645704 4.503999 5.151887 5.938375 4.135604 35 H 6.340307 4.877269 5.743010 4.911807 6.511196 36 H 6.021314 5.792498 4.343441 6.409708 6.494502 37 H 6.910463 4.659519 5.958472 5.393205 7.551615 38 H 3.708024 5.652623 5.092813 5.579098 3.189905 39 H 4.607750 7.257098 3.370057 7.384762 4.200488 40 H 4.708904 8.511648 2.161045 9.969457 6.012561 41 H 5.595803 9.416793 2.143682 9.809147 5.324051 42 H 1.080353 6.922715 4.875034 8.198009 3.149385 43 H 7.616034 1.079835 9.810050 2.943347 8.514853 44 H 3.134032 8.550258 5.900660 8.599057 1.080329 45 H 9.170570 2.746968 11.342239 2.161771 9.649685 46 H 7.207712 4.023320 8.800272 2.145806 6.904771 47 H 10.881916 5.078144 13.181349 3.404476 10.986218 48 H 9.309447 5.884899 11.086378 3.404585 8.693305 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805350 6.145128 8.074220 7.523543 8.389467 33 H 5.741820 4.806984 6.813664 6.043989 6.944216 34 H 7.004580 6.341862 8.210307 7.650860 8.496007 35 H 6.206994 4.750952 7.156718 5.931191 7.039613 36 H 7.668301 6.413811 8.735334 7.651683 8.729717 37 H 6.494837 5.649396 7.607959 6.896012 7.784616 38 H 6.938038 5.164323 7.776946 6.238468 7.474499 39 H 8.777688 6.964127 9.657514 8.036333 9.329510 40 H 11.147355 10.200544 12.376770 11.527539 12.552387 41 H 11.190846 9.444743 12.118790 10.519544 11.815034 42 H 9.254182 8.431628 10.364910 9.635196 10.538973 43 H 2.931802 4.299628 4.260699 5.300776 5.285366 44 H 9.803762 8.154020 10.512459 8.986952 10.140259 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257836 3.317155 0.000000 34 H 9.859894 2.596397 1.778836 0.000000 35 H 8.288843 3.058563 4.272295 4.725596 0.000000 36 H 10.016860 2.494692 4.740900 4.534355 1.776170 37 H 9.103471 2.476313 4.895683 4.856779 1.774556 38 H 8.640432 4.034845 2.565181 3.477635 3.474080 39 H 10.479690 4.295663 4.508392 4.620577 3.509663 40 H 13.911358 4.513896 6.141292 4.680248 6.475789 41 H 12.960240 5.787035 6.573649 6.163899 5.544900 42 H 11.818234 4.753982 3.635543 2.542193 6.738449 43 H 6.625757 5.158460 4.667476 5.278383 5.935426 44 H 11.123646 6.907356 4.773286 5.187207 7.119064 45 H 4.584178 6.831618 6.000097 7.059221 6.641279 46 H 4.599205 5.581953 4.260977 5.806733 3.945556 47 H 2.674588 8.949797 7.729703 9.069257 8.158042 48 H 2.675619 8.054465 6.493969 8.154187 6.175052 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811593 0.000000 39 H 3.131711 4.675438 2.403592 0.000000 40 H 4.990417 6.194789 6.024041 4.948079 0.000000 41 H 4.508947 6.276569 4.742867 2.495743 4.297129 42 H 6.247723 7.042051 4.524319 5.262460 4.303730 43 H 6.831700 5.626761 6.640887 8.315184 9.350485 44 H 7.181753 8.308141 3.714359 4.576932 6.810714 45 H 7.950985 6.659818 7.492086 9.290218 11.199493 46 H 5.617939 5.090153 4.205247 5.936277 9.431941 47 H 9.705046 8.495833 8.823666 10.718793 13.287648 48 H 7.919656 7.341695 6.292744 8.001154 11.855533 41 42 43 44 45 41 H 0.000000 42 H 6.050922 0.000000 43 H 10.459964 7.592925 0.000000 44 H 5.556155 4.165025 9.356926 0.000000 45 H 11.634947 9.349067 2.297758 10.327137 0.000000 46 H 8.420658 7.811894 4.764490 7.317403 4.293871 47 H 13.172283 11.218664 4.718795 11.484609 2.456188 48 H 10.454776 9.996433 6.316754 8.892855 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630228800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208788244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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 -0.000001 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000318 -0.000002621 -0.000001912 2 9 0.000000226 -0.000001836 -0.000000385 3 9 -0.000000270 0.000001425 0.000000076 4 8 -0.000000198 0.000001263 0.000000454 5 7 -0.000000117 -0.000000684 0.000002661 6 7 0.000000044 -0.000000501 -0.000001272 7 7 0.000000048 0.000000353 0.000003356 8 7 -0.000000041 -0.000000733 0.000004329 9 7 -0.000000180 0.000001581 -0.000000113 10 6 -0.000000096 0.000000049 0.000000197 11 6 0.000000053 -0.000000240 -0.000001397 12 6 0.000000169 -0.000000957 0.000001126 13 6 -0.000000128 0.000000525 -0.000000103 14 6 -0.000000122 0.000000869 -0.000002434 15 6 0.000000010 -0.000000976 -0.000001267 16 6 0.000000120 -0.000000455 -0.000000308 17 6 -0.000000138 0.000001777 0.000000518 18 6 0.000000196 -0.000001141 -0.000001304 19 6 0.000000052 -0.000000251 -0.000000101 20 6 -0.000000273 0.000002166 0.000000334 21 6 0.000000509 -0.000001578 0.000003012 22 6 0.000000277 -0.000002368 -0.000001469 23 6 -0.000000081 0.000001152 0.000000057 24 6 0.000000098 -0.000000510 -0.000001026 25 6 -0.000000018 0.000000605 0.000004027 26 6 0.000000221 -0.000001390 -0.000001396 27 6 -0.000000090 0.000000891 -0.000000451 28 6 0.000000078 -0.000000722 -0.000001117 29 6 -0.000000109 0.000001278 -0.000000229 30 6 -0.000000056 0.000000590 -0.000000622 31 6 -0.000000305 0.000001127 -0.000000199 32 1 0.000000158 -0.000001061 -0.000001769 33 1 0.000000120 -0.000001154 0.000001250 34 1 0.000000319 -0.000001967 0.000000677 35 1 -0.000000257 0.000001672 -0.000002099 36 1 -0.000000179 0.000001339 -0.000002434 37 1 -0.000000100 0.000000543 -0.000003455 38 1 -0.000000158 0.000001403 0.000001404 39 1 -0.000000388 0.000002612 0.000000521 40 1 0.000000122 -0.000001024 -0.000000362 41 1 -0.000000451 0.000003207 0.000000502 42 1 0.000000338 -0.000002225 0.000002654 43 1 0.000000460 -0.000003304 -0.000001663 44 1 -0.000000134 0.000001284 0.000004926 45 1 0.000000289 -0.000002294 -0.000001808 46 1 -0.000000190 0.000001297 -0.000000248 47 1 0.000000160 -0.000001306 -0.000001366 48 1 -0.000000310 0.000002288 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000076 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 95 101 102 120 162 163 176 DE= 9.55D-12 DEPred=-1.23D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00187 0.00275 0.00377 0.00441 0.00530 Eigenvalues --- 0.00664 0.01004 0.01158 0.01525 0.01727 Eigenvalues --- 0.01787 0.01884 0.01927 0.02062 0.02097 Eigenvalues --- 0.02133 0.02152 0.02183 0.02192 0.02198 Eigenvalues --- 0.02217 0.02223 0.02234 0.02263 0.02275 Eigenvalues --- 0.02283 0.02313 0.02340 0.02429 0.02495 Eigenvalues --- 0.02549 0.02795 0.03104 0.03931 0.04443 Eigenvalues --- 0.04992 0.05281 0.05589 0.05611 0.05649 Eigenvalues --- 0.05685 0.05942 0.06541 0.07065 0.07281 Eigenvalues --- 0.08027 0.08325 0.08634 0.09275 0.12412 Eigenvalues --- 0.13058 0.14467 0.14990 0.15460 0.15694 Eigenvalues --- 0.15924 0.15972 0.15991 0.16003 0.16011 Eigenvalues --- 0.16040 0.16058 0.16138 0.16438 0.16529 Eigenvalues --- 0.17677 0.19556 0.20537 0.21463 0.21845 Eigenvalues --- 0.22258 0.22663 0.22783 0.23226 0.23787 Eigenvalues --- 0.24241 0.24337 0.24450 0.24957 0.25043 Eigenvalues --- 0.25170 0.25517 0.25904 0.26572 0.27404 Eigenvalues --- 0.28158 0.29591 0.29831 0.31580 0.32353 Eigenvalues --- 0.32656 0.33425 0.33790 0.34404 0.34521 Eigenvalues --- 0.34638 0.34688 0.34828 0.35124 0.35349 Eigenvalues --- 0.35412 0.35504 0.35541 0.35598 0.35661 Eigenvalues --- 0.35718 0.35773 0.36043 0.36113 0.36639 Eigenvalues --- 0.37252 0.40074 0.42138 0.42445 0.42734 Eigenvalues --- 0.43109 0.43795 0.44725 0.45910 0.46337 Eigenvalues --- 0.46618 0.46776 0.47395 0.47727 0.47889 Eigenvalues --- 0.48793 0.49213 0.49731 0.50910 0.51162 Eigenvalues --- 0.52729 0.53671 0.55097 0.55870 0.61486 Eigenvalues --- 0.64224 0.67526 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.17290797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87033337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36227 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03666 D9 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 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0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.496969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710302 2.595257 2 9 0 -3.549845 -0.978284 1.772311 3 9 0 -6.993173 -0.952003 -1.392073 4 8 0 -0.814878 0.230131 -1.271322 5 7 0 -2.110130 2.017345 0.699271 6 7 0 1.553257 -1.056713 0.251088 7 7 0 -1.842843 2.724451 -0.423142 8 7 0 -3.649966 3.570778 0.627782 9 7 0 8.624558 1.003965 -1.667046 10 6 0 -1.512285 -0.225087 -0.138751 11 6 0 -0.879968 -1.585509 0.283929 12 6 0 -1.358447 0.815104 0.998583 13 6 0 -2.998290 -0.432515 -0.467529 14 6 0 -0.816989 -2.562770 -0.894353 15 6 0 0.486865 -1.414888 0.895937 16 6 0 -3.943202 -0.794336 0.490836 17 6 0 -3.470585 -0.256754 -1.768121 18 6 0 2.655291 -0.987981 1.077172 19 6 0 -5.286950 -0.974770 0.214078 20 6 0 -4.810321 -0.427836 -2.099025 21 6 0 -3.193817 2.528137 1.301918 22 6 0 2.412474 -1.306114 2.384752 23 6 0 -5.696808 -0.783860 -1.096170 24 6 0 3.949641 -0.574732 0.501314 25 6 0 -2.793083 3.643553 -0.419511 26 6 0 5.148116 -0.723088 1.210051 27 6 0 3.984002 -0.018818 -0.783171 28 6 0 6.352233 -0.316790 0.657997 29 6 0 5.183041 0.388948 -1.346187 30 6 0 6.372933 0.242738 -0.624811 31 6 0 7.618211 0.663559 -1.201745 32 1 0 -1.533991 -2.002960 1.054631 33 1 0 -0.303045 1.077073 1.095245 34 1 0 -1.721757 0.427223 1.949181 35 1 0 -0.154808 -2.176405 -1.669811 36 1 0 -1.811685 -2.712789 -1.320767 37 1 0 -0.436234 -3.529541 -0.556765 38 1 0 -1.005264 1.178593 -1.369859 39 1 0 -2.756037 0.015025 -2.535242 40 1 0 -5.984597 -1.252124 0.993812 41 1 0 -5.164878 -0.289003 -3.112984 42 1 0 -3.601891 2.117677 2.214146 43 1 0 3.096827 -1.312754 3.220014 44 1 0 -2.862601 4.390573 -1.196840 45 1 0 5.149720 -1.170843 2.197697 46 1 0 3.056719 0.090623 -1.332937 47 1 0 7.276204 -0.436276 1.212135 48 1 0 5.202015 0.821167 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603175 4.266616 6.291530 0.000000 5 N 5.071044 3.492562 6.085627 2.958892 0.000000 6 N 2.560267 5.325591 8.703586 3.095442 4.803239 7 N 5.961663 4.630779 6.401644 2.828029 1.353238 8 N 7.154698 4.691901 5.975984 4.775379 2.188461 9 N 9.349834 12.805255 15.742139 9.479365 11.039018 10 C 3.851522 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370368 2.391567 3.829669 12 C 3.661393 2.935493 6.370874 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922274 4.134028 6.402151 2.818228 5.018894 15 C 1.745965 4.153755 7.835829 3.016229 4.308513 16 C 5.231402 1.353049 3.587831 3.733784 3.362908 17 C 6.247529 3.614075 3.610181 2.745296 3.620827 18 C 2.535068 6.243959 9.959484 4.363633 5.646595 19 C 6.538406 2.333588 2.343382 4.863911 4.390939 20 C 7.394975 4.108410 2.353587 4.132987 4.593518 21 C 5.937410 3.555701 5.814126 4.190673 1.341070 22 C 1.716224 6.002650 10.141795 5.112996 5.860049 23 C 7.493175 3.588235 1.340296 4.989198 4.892302 24 C 3.982660 7.617124 11.111815 5.146910 6.593851 25 C 7.096604 5.170894 6.301251 4.036127 2.088696 26 C 4.708262 8.719850 12.419112 6.528640 7.775153 27 C 4.968187 8.013109 11.033583 4.830064 6.594091 28 C 6.082093 9.986511 13.516883 7.442370 8.778466 29 C 6.286816 9.373241 12.249916 6.000488 7.747640 30 C 6.761083 10.280983 13.441313 7.216839 8.767257 31 C 8.192488 11.673309 14.701660 8.444507 10.004360 32 H 2.777006 2.372486 6.074005 3.303616 4.076895 33 H 3.338414 3.901874 7.420358 2.565136 2.075202 34 H 3.336904 2.312712 6.391718 3.351554 2.059514 35 H 4.386458 4.980960 6.952663 2.527034 5.198400 36 H 4.789863 3.949284 5.472958 3.107547 5.152067 37 H 3.830240 4.650601 7.094709 3.845660 5.928533 38 H 5.213105 4.582601 6.355705 0.972386 2.491090 39 H 6.453390 4.491303 4.493917 2.326342 3.858569 40 H 6.945162 2.570810 2.607632 5.835572 5.078157 41 H 8.347631 5.191295 2.596876 4.752233 5.402223 42 H 5.814301 3.127762 5.824821 4.845488 2.128442 43 H 2.453391 6.810724 11.099981 6.152562 6.675036 44 H 8.044154 6.173554 6.755949 4.637671 3.129482 45 H 4.442691 8.712088 12.664288 7.040828 8.069402 46 H 4.894771 7.377792 10.104004 3.874600 5.876943 47 H 6.784171 10.854074 14.514235 8.489833 9.715275 48 H 7.107575 9.835947 12.359841 6.139611 8.008540 6 7 8 9 10 6 N 0.000000 7 N 5.126917 0.000000 8 N 6.973457 2.255306 0.000000 9 N 7.611105 10.680536 12.748283 0.000000 10 C 3.200175 2.981598 4.423330 10.324816 0.000000 11 C 2.490238 4.472453 5.863312 10.042295 1.558599 12 C 3.541253 2.429310 3.603095 10.334488 1.548934 13 C 4.650012 3.362063 4.201279 11.772549 1.536012 14 C 3.032871 5.406396 6.925537 10.122325 2.553258 15 C 1.296654 4.929669 6.483991 8.868019 2.546136 16 C 5.507938 4.198658 4.377096 12.877846 2.574836 17 C 5.473219 3.653231 4.519129 12.161090 2.547702 18 C 1.378992 6.022151 7.793620 6.865182 4.407852 19 C 6.840798 5.094326 4.849007 14.176885 3.864532 20 C 6.812756 4.642352 4.977029 13.517864 3.841982 21 C 6.040704 2.199887 1.322737 12.280547 3.533174 22 C 2.313651 6.499035 7.976478 7.768109 4.789616 23 C 7.379227 5.254927 5.111207 14.443813 4.328869 24 C 2.457148 6.729940 8.657672 5.389704 5.510406 25 C 6.436837 1.322013 1.355127 11.785003 4.084807 26 C 3.735496 7.964066 9.807272 4.831775 6.813825 27 C 2.838210 6.450370 8.552980 4.833433 5.537779 28 C 4.872702 8.807796 10.731174 3.509085 7.905305 29 C 4.220966 7.461208 9.593885 3.510731 6.830983 30 C 5.068042 8.584786 10.635007 2.595290 7.914024 31 C 6.469446 9.714167 11.780107 1.159791 9.235021 32 H 3.327487 4.962622 5.977132 10.938247 2.141369 33 H 2.951525 2.718517 4.199878 9.345463 2.163476 34 H 3.976343 3.304518 3.917400 10.975243 2.197464 35 H 2.803756 5.331232 7.108106 9.337667 2.827459 36 H 4.066467 5.510924 6.830764 11.083742 2.770462 37 H 3.274993 6.411617 7.883259 10.192318 3.500291 38 H 3.764317 1.996870 4.087489 9.635989 1.934687 39 H 5.242354 3.554698 4.842231 11.456427 2.710671 40 H 7.576877 5.913970 5.370741 15.019903 4.726423 41 H 7.552463 5.229921 5.584460 13.925195 4.710794 42 H 6.364425 3.227649 2.151829 12.875949 3.923153 43 H 3.355993 7.346560 8.722830 7.733456 5.805879 44 H 7.160253 2.101065 2.149709 11.985201 4.924147 45 H 4.091071 8.422473 10.118404 5.633873 7.122904 46 H 2.466964 5.636531 7.806121 5.652137 4.733027 47 H 5.836153 9.788838 11.652432 3.490277 8.894214 48 H 4.853314 7.545040 9.732773 3.492901 7.143029 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909785 3.078674 0.000000 15 C 1.507282 2.896304 3.869161 2.494556 0.000000 16 C 3.170515 3.086918 1.393641 3.849586 4.491624 17 C 3.561993 3.642068 1.394810 3.622533 4.909164 18 C 3.672101 4.400839 5.887072 4.292272 2.217468 19 C 4.449648 4.387736 2.448793 4.871438 5.830572 20 C 4.739869 4.801616 2.438290 4.685710 6.164759 21 C 4.828279 2.528848 3.454654 6.032433 5.409222 22 C 3.915571 4.543224 6.178596 4.770864 2.436467 23 C 5.074373 5.076027 2.792961 5.197873 6.527212 24 C 4.939033 5.509512 7.016597 5.349855 3.585025 25 C 5.612302 3.474089 4.081514 6.530610 6.170599 26 C 6.159486 6.689254 8.322418 6.587520 4.722765 27 C 5.220290 5.693140 7.001656 5.434479 4.122909 28 C 7.352163 7.800754 9.418730 7.671503 5.972015 29 C 6.581477 6.962085 8.269282 6.702026 5.507723 30 C 7.534777 7.920686 9.396837 7.722597 6.301285 31 C 8.915413 9.243636 10.698157 9.036387 7.718569 32 H 1.093615 2.824083 2.632002 2.150818 2.110657 33 H 2.842607 1.091717 3.462003 4.179844 2.621745 34 H 2.744589 1.089074 2.865165 4.224257 3.062794 35 H 2.166128 4.185475 3.545705 1.090457 2.752220 36 H 2.171153 4.246274 2.708449 1.092591 3.446978 37 H 2.164007 4.705904 4.020406 1.092515 2.726576 38 H 3.223503 2.422061 2.716988 3.776155 3.753188 39 H 3.745540 3.883465 2.129417 3.619040 4.932956 40 H 5.164525 5.067022 3.424223 5.655716 6.474248 41 H 5.619644 5.710775 3.422445 5.384838 7.020062 42 H 4.984796 2.864844 3.749559 6.270967 5.561889 43 H 4.950746 5.414056 7.177969 5.814508 3.496235 44 H 6.468158 4.457167 4.879804 7.254309 7.021539 45 H 6.339684 6.909277 8.604571 6.862934 4.847304 46 H 4.573967 5.045251 6.138871 4.715767 3.720026 47 H 8.288875 8.727472 10.410885 8.628966 6.866789 48 H 7.047600 7.361196 8.504330 7.054780 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793875 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501179 4.154197 6.828299 4.223144 4.787199 22 C 6.651575 7.277218 1.367456 8.006419 8.546602 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895904 7.766029 1.475713 9.249710 9.138943 25 C 4.674010 4.182124 7.305884 5.286749 4.844196 26 C 9.120000 9.130662 2.510379 10.485509 10.497982 27 C 8.066293 7.523138 2.483068 9.373307 8.901623 28 C 10.307859 10.118172 3.780686 11.666215 11.498527 29 C 9.384196 8.687935 3.762729 10.673091 10.054909 30 C 10.427983 9.922273 4.269928 11.753252 11.299919 31 C 11.775252 11.141327 5.705403 13.085559 12.508584 32 H 2.753712 3.842858 4.310542 3.981005 4.812577 33 H 4.137417 4.473396 3.607842 5.461302 5.725701 34 H 2.924686 4.164679 4.682067 4.205563 5.163170 35 H 4.574979 3.832636 4.105474 5.597485 4.991545 36 H 3.392010 2.997363 5.355273 4.177790 3.849483 37 H 4.569206 4.624479 4.322823 5.536290 5.579587 38 H 3.998264 2.880390 4.907307 5.047639 4.194134 39 H 3.349862 1.083013 6.583162 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838669 2.163406 8.899495 3.399194 1.083096 42 H 3.400898 4.638277 7.077439 4.050052 5.152027 43 H 7.568300 8.314296 2.211832 8.912776 9.570697 44 H 5.558708 4.721616 8.034121 6.054342 5.274904 45 H 9.259393 9.532730 2.740656 10.625313 10.872733 46 H 7.287537 6.551012 2.670797 8.552492 7.921238 47 H 11.248269 11.153817 4.655689 12.614235 12.531878 48 H 9.708740 8.758035 4.630041 10.943862 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794278 8.840250 0.000000 24 C 7.829288 2.538728 9.780065 0.000000 25 C 2.089990 7.711091 5.337741 8.006633 0.000000 26 C 8.953589 3.033740 11.087593 1.400236 9.207913 27 C 7.896560 3.763319 9.716035 1.400044 7.711945 28 C 9.981749 4.413858 12.185017 2.421473 10.024078 29 C 9.042143 4.946634 10.945734 2.421408 8.664279 30 C 10.022876 5.209765 12.122489 2.794416 9.778729 31 C 11.253663 6.621350 13.393876 4.229915 10.857592 32 H 4.831874 4.222488 4.841610 5.693524 5.970052 33 H 3.241121 3.836203 6.112123 4.600712 3.883503 34 H 2.645704 4.504004 5.151884 5.938433 4.135604 35 H 6.340304 4.877276 5.742996 4.911786 6.511194 36 H 6.021301 5.792506 4.343431 6.409692 6.494497 37 H 6.910458 4.659537 5.958470 5.393174 7.551613 38 H 3.708021 5.652593 5.092810 5.579114 3.189904 39 H 4.607730 7.257083 3.370056 7.384755 4.200465 40 H 4.708901 8.511664 2.161045 9.969478 6.012562 41 H 5.595776 9.416787 2.143682 9.809141 5.324022 42 H 1.080353 6.922719 4.875016 8.198079 3.149384 43 H 7.616018 1.079835 9.810055 2.943348 8.514820 44 H 3.134033 8.550232 5.900645 8.599106 1.080329 45 H 9.170578 2.746963 11.342244 2.161771 9.649679 46 H 7.207852 4.023324 8.800285 2.145806 6.904914 47 H 10.881965 5.078142 13.181356 3.404477 10.986256 48 H 9.309608 5.884902 11.086391 3.404585 8.693475 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074219 7.523542 8.389466 33 H 5.741856 4.807099 6.813718 6.044109 6.944307 34 H 7.004619 6.341955 8.210361 7.650958 8.496087 35 H 6.206991 4.750901 7.156706 5.931138 7.039580 36 H 7.668297 6.413772 8.735323 7.651641 8.729689 37 H 6.494827 5.649329 7.607936 6.895941 7.784566 38 H 6.938041 5.164375 7.776961 6.238527 7.474538 39 H 8.777680 6.964124 9.657508 8.036332 9.329507 40 H 11.147373 10.200572 12.376792 11.527569 12.552414 41 H 11.190840 9.444736 12.118783 10.519535 11.815026 42 H 9.254230 8.431743 10.364980 9.635326 10.539080 43 H 2.931799 4.299632 4.260697 5.300780 5.285367 44 H 9.803787 8.154130 10.512509 8.987083 10.140358 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257933 3.317149 0.000000 34 H 9.859980 2.596395 1.778836 0.000000 35 H 8.288806 3.058563 4.272309 4.725601 0.000000 36 H 10.016828 2.494692 4.740903 4.534349 1.776170 37 H 9.103415 2.476312 4.895689 4.856781 1.774556 38 H 8.640477 4.034846 2.565181 3.477635 3.474083 39 H 10.479687 4.295677 4.508387 4.620572 3.509662 40 H 13.911387 4.513905 6.141293 4.680250 6.475771 41 H 12.960231 5.787055 6.573643 6.163893 5.544893 42 H 11.818353 4.753981 3.635544 2.542193 6.738445 43 H 6.625759 5.158463 4.667445 5.278379 5.935436 44 H 11.123762 6.907357 4.773287 5.187207 7.119061 45 H 4.584178 6.831619 6.000098 7.059234 6.641295 46 H 4.599204 5.581952 4.261123 5.806844 3.945479 47 H 2.674588 8.949796 7.729742 9.069299 8.158039 48 H 2.675619 8.054463 6.494111 8.154302 6.174983 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131728 4.675448 2.403584 0.000000 40 H 4.990392 6.194776 6.024042 4.948079 0.000000 41 H 4.508956 6.276577 4.742859 2.495743 4.297129 42 H 6.247708 7.042046 4.524317 5.262442 4.303726 43 H 6.831711 5.626786 6.640849 8.315165 9.350503 44 H 7.181750 8.308138 3.714358 4.576909 6.810715 45 H 7.950997 6.659835 7.492071 9.290210 11.199507 46 H 5.617884 5.090064 4.205324 5.936277 9.431973 47 H 9.705042 8.495822 8.823673 10.718786 13.287668 48 H 7.919601 7.341605 6.292824 8.001156 11.855567 41 42 43 44 45 41 H 0.000000 42 H 6.050897 0.000000 43 H 10.459956 7.592921 0.000000 44 H 5.556124 4.165025 9.356886 0.000000 45 H 11.634944 9.349082 2.297747 10.327126 0.000000 46 H 8.420650 7.812032 4.764497 7.317544 4.293871 47 H 13.172277 11.218720 4.718791 11.484643 2.456187 48 H 10.454766 9.996590 6.316760 8.893029 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833315 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619923279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198482650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3182 643. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000002868 -0.000001477 2 9 0.000000359 -0.000001803 -0.000000178 3 9 -0.000000070 0.000001469 0.000000083 4 8 -0.000000212 0.000001350 0.000000566 5 7 0.000000042 -0.000000439 0.000002058 6 7 -0.000000342 -0.000000199 -0.000001189 7 7 -0.000000140 0.000000319 0.000003196 8 7 0.000000090 -0.000000674 0.000004444 9 7 -0.000000282 0.000001531 -0.000000012 10 6 0.000000116 0.000000255 -0.000000306 11 6 0.000000024 -0.000000367 -0.000001490 12 6 0.000000199 -0.000001114 0.000001151 13 6 -0.000000067 0.000000372 0.000000629 14 6 -0.000000165 0.000000909 -0.000002264 15 6 0.000000429 -0.000000763 -0.000001876 16 6 0.000000190 -0.000000378 -0.000000609 17 6 -0.000000409 0.000001843 0.000000051 18 6 0.000000321 -0.000001296 -0.000001121 19 6 -0.000000198 -0.000000227 -0.000000343 20 6 -0.000000136 0.000002188 0.000000296 21 6 0.000000053 -0.000001254 0.000003302 22 6 0.000000166 -0.000002378 -0.000001588 23 6 -0.000000346 0.000001015 0.000000317 24 6 0.000000061 -0.000000538 -0.000001018 25 6 0.000000354 0.000000218 0.000004056 26 6 0.000000108 -0.000001410 -0.000001410 27 6 -0.000000145 0.000000846 -0.000000373 28 6 0.000000130 -0.000000600 -0.000001376 29 6 -0.000000075 0.000001347 -0.000000195 30 6 -0.000000069 0.000000437 -0.000000327 31 6 -0.000000100 0.000001273 -0.000000409 32 1 -0.000000004 -0.000001039 -0.000001662 33 1 0.000000206 -0.000001155 0.000001215 34 1 0.000000247 -0.000002068 0.000000860 35 1 -0.000000219 0.000001698 -0.000002104 36 1 -0.000000191 0.000001322 -0.000002424 37 1 -0.000000074 0.000000532 -0.000003480 38 1 -0.000000130 0.000001345 0.000001456 39 1 -0.000000393 0.000002570 0.000000479 40 1 0.000000184 -0.000000983 -0.000000346 41 1 -0.000000425 0.000003182 0.000000538 42 1 0.000000299 -0.000002330 0.000002763 43 1 0.000000422 -0.000003331 -0.000001689 44 1 -0.000000183 0.000001236 0.000005021 45 1 0.000000298 -0.000002322 -0.000001820 46 1 -0.000000258 0.000001283 -0.000000259 47 1 0.000000159 -0.000001318 -0.000001366 48 1 -0.000000312 0.000002315 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005021 RMS 0.000001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000076 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 95 101 102 120 144 162 163 177 DE= -3.18D-11 DEPred=-3.50D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00271 0.00281 0.00346 0.00437 0.00519 Eigenvalues --- 0.00664 0.01004 0.01147 0.01519 0.01711 Eigenvalues --- 0.01770 0.01825 0.01885 0.02052 0.02098 Eigenvalues --- 0.02136 0.02151 0.02183 0.02192 0.02195 Eigenvalues --- 0.02216 0.02220 0.02234 0.02264 0.02275 Eigenvalues --- 0.02282 0.02305 0.02364 0.02371 0.02494 Eigenvalues --- 0.02537 0.02786 0.02888 0.03940 0.04503 Eigenvalues --- 0.04991 0.05287 0.05579 0.05618 0.05641 Eigenvalues --- 0.05683 0.05959 0.06536 0.06997 0.07265 Eigenvalues --- 0.08088 0.08310 0.08513 0.09273 0.12459 Eigenvalues --- 0.13172 0.14683 0.15091 0.15480 0.15629 Eigenvalues --- 0.15925 0.15974 0.15992 0.16003 0.16011 Eigenvalues --- 0.16044 0.16055 0.16140 0.16427 0.16510 Eigenvalues --- 0.17579 0.19745 0.20663 0.21582 0.21861 Eigenvalues --- 0.22224 0.22714 0.22807 0.23215 0.23757 Eigenvalues --- 0.24185 0.24381 0.24460 0.24969 0.25073 Eigenvalues --- 0.25196 0.25514 0.25904 0.26598 0.27371 Eigenvalues --- 0.28338 0.29620 0.30022 0.31673 0.32351 Eigenvalues --- 0.32752 0.33550 0.33763 0.34409 0.34527 Eigenvalues --- 0.34639 0.34689 0.34840 0.35163 0.35364 Eigenvalues --- 0.35500 0.35505 0.35557 0.35588 0.35667 Eigenvalues --- 0.35719 0.35817 0.36038 0.36117 0.36603 Eigenvalues --- 0.37242 0.40121 0.42106 0.42348 0.42761 Eigenvalues --- 0.43191 0.43814 0.45015 0.45939 0.46382 Eigenvalues --- 0.46671 0.47190 0.47358 0.47834 0.47901 Eigenvalues --- 0.49072 0.49530 0.49855 0.51034 0.51289 Eigenvalues --- 0.52914 0.53709 0.55244 0.55904 0.61773 Eigenvalues --- 0.64504 0.67988 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.63332047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70973298D-03 Quartic linear search produced a step of -0.23566. Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.660003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710305 2.595258 2 9 0 -3.549844 -0.978273 1.772314 3 9 0 -6.993173 -0.952018 -1.392068 4 8 0 -0.814880 0.230128 -1.271326 5 7 0 -2.110127 2.017348 0.699262 6 7 0 1.553255 -1.056708 0.251090 7 7 0 -1.842839 2.724451 -0.423152 8 7 0 -3.649957 3.570787 0.627774 9 7 0 8.624556 1.003963 -1.667044 10 6 0 -1.512286 -0.225087 -0.138754 11 6 0 -0.879969 -1.585508 0.283930 12 6 0 -1.358446 0.815107 0.998578 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816989 -2.562772 -0.894349 15 6 0 0.486864 -1.414885 0.895939 16 6 0 -3.943202 -0.794334 0.490839 17 6 0 -3.470588 -0.256764 -1.768121 18 6 0 2.655289 -0.987980 1.077175 19 6 0 -5.286950 -0.974771 0.214083 20 6 0 -4.810324 -0.427850 -2.099024 21 6 0 -3.193812 2.528145 1.301910 22 6 0 2.412473 -1.306116 2.384754 23 6 0 -5.696809 -0.783870 -1.096166 24 6 0 3.949639 -0.574728 0.501317 25 6 0 -2.793075 3.643557 -0.419521 26 6 0 5.148118 -0.723115 1.210041 27 6 0 3.983995 -0.018785 -0.783155 28 6 0 6.352234 -0.316816 0.657987 29 6 0 5.183035 0.388982 -1.346171 30 6 0 6.372931 0.242741 -0.624808 31 6 0 7.618209 0.663561 -1.201743 32 1 0 -1.533993 -2.002956 1.054633 33 1 0 -0.303043 1.077074 1.095238 34 1 0 -1.721756 0.427228 1.949177 35 1 0 -0.154808 -2.176407 -1.669807 36 1 0 -1.811684 -2.712794 -1.320763 37 1 0 -0.436232 -3.529542 -0.556758 38 1 0 -1.005264 1.178589 -1.369865 39 1 0 -2.756041 0.015012 -2.535244 40 1 0 -5.984595 -1.252122 0.993819 41 1 0 -5.164881 -0.289024 -3.112984 42 1 0 -3.601886 2.117687 2.214140 43 1 0 3.096826 -1.312756 3.220015 44 1 0 -2.862592 4.390576 -1.196850 45 1 0 5.149725 -1.170894 2.197676 46 1 0 3.056709 0.090678 -1.332911 47 1 0 7.276210 -0.436325 1.212115 48 1 0 5.202005 0.821223 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603180 4.266616 6.291531 0.000000 5 N 5.071050 3.492560 6.085634 2.958892 0.000000 6 N 2.560267 5.325589 8.703584 3.095442 4.803233 7 N 5.961668 4.630778 6.401654 2.828029 1.353237 8 N 7.154703 4.691902 5.976004 4.775380 2.188461 9 N 9.349834 12.805252 15.742140 9.479365 11.039012 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829669 12 C 3.661399 2.935490 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855184 14 C 3.922270 4.134033 6.402149 2.818227 5.018894 15 C 1.745966 4.153754 7.835827 3.016230 4.308511 16 C 5.231401 1.353049 3.587831 3.733784 3.362909 17 C 6.247530 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243957 9.959482 4.363635 5.646592 19 C 6.538404 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937416 3.555700 5.814138 4.190674 1.341070 22 C 1.716224 6.002649 10.141793 5.113000 5.860052 23 C 7.493173 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617121 11.111814 5.146911 6.593846 25 C 7.096609 5.170895 6.301269 4.036128 2.088695 26 C 4.708263 8.719851 12.419111 6.528644 7.775163 27 C 4.968185 8.013100 11.033582 4.830059 6.594068 28 C 6.082093 9.986511 13.516883 7.442374 8.778473 29 C 6.286815 9.373234 12.249915 6.000484 7.747618 30 C 6.761083 10.280979 13.441313 7.216839 8.767250 31 C 8.192487 11.673305 14.701660 8.444507 10.004353 32 H 2.777006 2.372488 6.073999 3.303616 4.076894 33 H 3.338421 3.901871 7.420361 2.565136 2.075202 34 H 3.336909 2.312708 6.391719 3.351554 2.059514 35 H 4.386456 4.980963 6.952662 2.527033 5.198399 36 H 4.789860 3.949290 5.472956 3.107547 5.152069 37 H 3.830233 4.650606 7.094707 3.845660 5.928533 38 H 5.213110 4.582601 6.355709 0.972386 2.491089 39 H 6.453392 4.491303 4.493917 2.326343 3.858573 40 H 6.945159 2.570810 2.607633 5.835573 5.078160 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814306 3.127761 5.824831 4.845489 2.128442 43 H 2.453391 6.810723 11.099979 6.152567 6.675040 44 H 8.044159 6.173556 6.755969 4.637672 3.129482 45 H 4.442693 8.712092 12.664287 7.040835 8.069423 46 H 4.894769 7.377779 10.104002 3.874589 5.876903 47 H 6.784173 10.854076 14.514234 8.489839 9.715290 48 H 7.107573 9.835936 12.359841 6.139604 8.008507 6 7 8 9 10 6 N 0.000000 7 N 5.126911 0.000000 8 N 6.973451 2.255306 0.000000 9 N 7.611104 10.680529 12.748273 0.000000 10 C 3.200174 2.981598 4.423332 10.324815 0.000000 11 C 2.490238 4.472452 5.863313 10.042294 1.558599 12 C 3.541247 2.429310 3.603095 10.334483 1.548933 13 C 4.650011 3.362066 4.201285 11.772549 1.536012 14 C 3.032872 5.406396 6.925540 10.122323 2.553258 15 C 1.296654 4.929667 6.483990 8.868018 2.546136 16 C 5.507936 4.198660 4.377102 12.877844 2.574836 17 C 5.473219 3.653239 4.519141 12.161092 2.547703 18 C 1.378992 6.022149 7.793616 6.865182 4.407853 19 C 6.840796 5.094332 4.849019 14.176884 3.864532 20 C 6.812755 4.642361 4.977045 13.517866 3.841982 21 C 6.040698 2.199887 1.322737 12.280539 3.533176 22 C 2.313651 6.499037 7.976479 7.768109 4.789619 23 C 7.379225 5.254936 5.111224 14.443814 4.328870 24 C 2.457148 6.729935 8.657664 5.389704 5.510405 25 C 6.436831 1.322013 1.355127 11.784993 4.084809 26 C 3.735493 7.964076 9.807281 4.831774 6.813828 27 C 2.838212 6.450344 8.552952 4.833434 5.537772 28 C 4.872700 8.807803 10.731179 3.509085 7.905307 29 C 4.220967 7.461185 9.593857 3.510731 6.830977 30 C 5.068041 8.584778 10.634996 2.595290 7.914022 31 C 6.469445 9.714160 11.780096 1.159790 9.235019 32 H 3.327487 4.962622 5.977134 10.938246 2.141369 33 H 2.951517 2.718516 4.199876 9.345458 2.163476 34 H 3.976338 3.304518 3.917401 10.975238 2.197464 35 H 2.803757 5.331230 7.108108 9.337666 2.827458 36 H 4.066467 5.510926 6.830771 11.083740 2.770463 37 H 3.274994 6.411616 7.883262 10.192315 3.500291 38 H 3.764315 1.996869 4.087490 9.635987 1.934687 39 H 5.242354 3.554706 4.842242 11.456430 2.710672 40 H 7.576874 5.913974 5.370752 15.019901 4.726423 41 H 7.552462 5.229932 5.584479 13.925198 4.710794 42 H 6.364419 3.227649 2.151829 12.875941 3.923154 43 H 3.355993 7.346564 8.722832 7.733456 5.805882 44 H 7.160247 2.101066 2.149709 11.985191 4.924149 45 H 4.091067 8.422494 10.118426 5.633873 7.122910 46 H 2.466967 5.636488 7.806076 5.652138 4.733015 47 H 5.836150 9.788853 11.652447 3.490276 8.894218 48 H 4.853316 7.545004 9.732732 3.492902 7.143020 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849588 4.491622 17 C 3.561991 3.642070 1.394810 3.622532 4.909163 18 C 3.672101 4.400837 5.887072 4.292271 2.217468 19 C 4.449647 4.387737 2.448794 4.871439 5.830570 20 C 4.739866 4.801618 2.438290 4.685708 6.164758 21 C 4.828280 2.528849 3.454658 6.032435 5.409221 22 C 3.915571 4.543226 6.178597 4.770862 2.436467 23 C 5.074370 5.076029 2.792961 5.197871 6.527210 24 C 4.939033 5.509508 7.016596 5.349854 3.585025 25 C 5.612302 3.474089 4.081519 6.530612 6.170597 26 C 6.159483 6.689261 8.322420 6.587510 4.722764 27 C 5.220291 5.693121 7.001651 5.434490 4.122909 28 C 7.352160 7.800759 9.418732 7.671494 5.972014 29 C 6.581478 6.962069 8.269279 6.702035 5.507723 30 C 7.534776 7.920680 9.396836 7.722597 6.301284 31 C 8.915412 9.243631 10.698156 9.036386 7.718568 32 H 1.093615 2.824082 2.632000 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179841 2.621742 34 H 2.744587 1.089074 2.865165 4.224256 3.062792 35 H 2.166128 4.185473 3.545705 1.090457 2.752219 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776155 3.753188 39 H 3.745538 3.883468 2.129417 3.619037 4.932956 40 H 5.164523 5.067022 3.424223 5.655717 6.474246 41 H 5.619641 5.710778 3.422446 5.384834 7.020060 42 H 4.984797 2.864844 3.749562 6.270969 5.561888 43 H 4.950746 5.414059 7.177970 5.814505 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021538 45 H 6.339680 6.909293 8.604574 6.862916 4.847301 46 H 4.573970 5.045219 6.138864 4.715789 3.720026 47 H 8.288872 8.727483 10.410888 8.628952 6.866787 48 H 7.047603 7.361172 8.504325 7.054795 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501183 4.154205 6.828295 4.223153 4.787209 22 C 6.651574 7.277219 1.367456 8.006417 8.546602 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895902 7.766030 1.475713 9.249709 9.138944 25 C 4.674016 4.182135 7.305881 5.286760 4.844211 26 C 9.120001 9.130664 2.510379 10.485509 10.497983 27 C 8.066287 7.523138 2.483068 9.373303 8.901623 28 C 10.307860 10.118174 3.780686 11.666215 11.498528 29 C 9.384190 8.687935 3.762728 10.673087 10.054910 30 C 10.427981 9.922274 4.269927 11.753250 11.299920 31 C 11.775250 11.141328 5.705403 13.085558 12.508586 32 H 2.753710 3.842854 4.310542 3.981001 4.812572 33 H 4.137417 4.473398 3.607839 5.461303 5.725704 34 H 2.924685 4.164680 4.682064 4.205563 5.163171 35 H 4.574981 3.832635 4.105474 5.597486 4.991544 36 H 3.392014 2.997361 5.355272 4.177792 3.849480 37 H 4.569208 4.624478 4.322820 5.536291 5.579584 38 H 3.998265 2.880394 4.907308 5.047642 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400901 4.638282 7.077436 4.050058 5.152035 43 H 7.568299 8.314298 2.211832 8.912775 9.570698 44 H 5.558714 4.721629 8.034118 6.054353 5.274922 45 H 9.259396 9.532732 2.740656 10.625314 10.872733 46 H 7.287528 6.551010 2.670796 8.552486 7.921238 47 H 11.248271 11.153820 4.655689 12.614237 12.531879 48 H 9.708732 8.758034 4.630041 10.943857 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794289 8.840249 0.000000 24 C 7.829282 2.538728 9.780064 0.000000 25 C 2.089990 7.711092 5.337756 8.006626 0.000000 26 C 8.953598 3.033743 11.087593 1.400236 9.207922 27 C 7.896535 3.763317 9.716033 1.400044 7.711917 28 C 9.981755 4.413860 12.185017 2.421472 10.024084 29 C 9.042118 4.946632 10.945733 2.421408 8.664252 30 C 10.022868 5.209765 12.122489 2.794416 9.778719 31 C 11.253655 6.621350 13.393876 4.229915 10.857582 32 H 4.831876 4.222488 4.841605 5.693524 5.970053 33 H 3.241120 3.836206 6.112125 4.600706 3.883502 34 H 2.645704 4.504005 5.151885 5.938429 4.135604 35 H 6.340304 4.877274 5.742996 4.911786 6.511195 36 H 6.021306 5.792504 4.343430 6.409691 6.494503 37 H 6.910461 4.659532 5.958469 5.393172 7.551615 38 H 3.708022 5.652597 5.092814 5.579114 3.189904 39 H 4.607737 7.257086 3.370056 7.384758 4.200476 40 H 4.708908 8.511661 2.161045 9.969475 6.012571 41 H 5.595788 9.416788 2.143682 9.809142 5.324040 42 H 1.080353 6.922720 4.875025 8.198072 3.149385 43 H 7.616021 1.079835 9.810054 2.943347 8.514822 44 H 3.134033 8.550234 5.900662 8.599099 1.080329 45 H 9.170599 2.746968 11.342243 2.161771 9.649701 46 H 7.207811 4.023320 8.800282 2.145806 6.904868 47 H 10.881980 5.078145 13.181356 3.404476 10.986272 48 H 9.309572 5.884900 11.086390 3.404585 8.693434 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074217 7.523542 8.389465 33 H 5.741865 4.807075 6.813724 6.044088 6.944300 34 H 7.004626 6.341937 8.210365 7.650942 8.496081 35 H 6.206981 4.750913 7.156696 5.931149 7.039579 36 H 7.668288 6.413782 8.735315 7.651650 8.729688 37 H 6.494811 5.649343 7.607922 6.895952 7.784564 38 H 6.938047 5.164363 7.776966 6.238516 7.474535 39 H 8.777683 6.964126 9.657511 8.036334 9.329510 40 H 11.147372 10.200567 12.376791 11.527564 12.552411 41 H 11.190841 9.444738 12.118785 10.519538 11.815028 42 H 9.254239 8.431719 10.364986 9.635303 10.539071 43 H 2.931803 4.299628 4.260700 5.300777 5.285367 44 H 9.803797 8.154101 10.512516 8.987055 10.140347 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257927 3.317149 0.000000 34 H 9.859975 2.596394 1.778836 0.000000 35 H 8.288805 3.058564 4.272305 4.725599 0.000000 36 H 10.016827 2.494692 4.740903 4.534350 1.776170 37 H 9.103413 2.476313 4.895686 4.856780 1.774556 38 H 8.640475 4.034845 2.565181 3.477635 3.474082 39 H 10.479690 4.295674 4.508390 4.620574 3.509660 40 H 13.911385 4.513902 6.141293 4.680248 6.475772 41 H 12.960234 5.787049 6.573646 6.163894 5.544890 42 H 11.818345 4.753982 3.635544 2.542193 6.738445 43 H 6.625759 5.158463 4.667449 5.278382 5.935434 44 H 11.123752 6.907359 4.773285 5.187207 7.119063 45 H 4.584178 6.831615 6.000118 7.059249 6.641277 46 H 4.599205 5.581955 4.261082 5.806815 3.945506 47 H 2.674588 8.949794 7.729755 9.069310 8.158025 48 H 2.675619 8.054465 6.494082 8.154279 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811594 0.000000 39 H 3.131725 4.675445 2.403589 0.000000 40 H 4.990395 6.194778 6.024044 4.948079 0.000000 41 H 4.508952 6.276573 4.742865 2.495743 4.297129 42 H 6.247712 7.042048 4.524317 5.262447 4.303732 43 H 6.831708 5.626780 6.640854 8.315169 9.350500 44 H 7.181756 8.308141 3.714359 4.576922 6.810725 45 H 7.950980 6.659808 7.492083 9.290212 11.199507 46 H 5.617904 5.090092 4.205299 5.936278 9.431965 47 H 9.705029 8.495802 8.823683 10.718790 13.287668 48 H 7.919616 7.341625 6.292806 8.001157 11.855561 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459957 7.592922 0.000000 44 H 5.556146 4.165025 9.356888 0.000000 45 H 11.634943 9.349103 2.297759 10.327148 0.000000 46 H 8.420652 7.811992 4.764491 7.317497 4.293871 47 H 13.172278 11.218734 4.718797 11.484659 2.456188 48 H 10.454769 9.996556 6.316755 8.892986 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618321292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196880834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000348 -0.000002764 -0.000001606 2 9 0.000000316 -0.000001818 -0.000000266 3 9 -0.000000158 0.000001469 0.000000105 4 8 -0.000000202 0.000001283 0.000000450 5 7 -0.000000004 -0.000000705 0.000002487 6 7 -0.000000050 -0.000000280 -0.000001106 7 7 0.000000176 0.000000505 0.000002938 8 7 0.000000188 -0.000000845 0.000004368 9 7 -0.000000137 0.000001640 -0.000000108 10 6 0.000000065 0.000000164 -0.000000038 11 6 0.000000009 -0.000000386 -0.000001464 12 6 0.000000249 -0.000001193 0.000001140 13 6 0.000000040 0.000000488 0.000000168 14 6 -0.000000150 0.000000896 -0.000002362 15 6 0.000000301 -0.000000904 -0.000001594 16 6 0.000000034 -0.000000495 -0.000000288 17 6 -0.000000354 0.000001797 0.000000166 18 6 0.000000139 -0.000001163 -0.000001362 19 6 -0.000000139 -0.000000227 -0.000000270 20 6 -0.000000235 0.000002161 0.000000373 21 6 -0.000000041 -0.000001024 0.000003142 22 6 0.000000274 -0.000002405 -0.000001599 23 6 -0.000000145 0.000001107 0.000000136 24 6 0.000000077 -0.000000562 -0.000001019 25 6 -0.000000079 0.000000334 0.000004280 26 6 0.000000152 -0.000001318 -0.000001340 27 6 -0.000000107 0.000000767 -0.000000477 28 6 0.000000120 -0.000000604 -0.000001266 29 6 -0.000000032 0.000001265 -0.000000204 30 6 0.000000045 0.000000593 -0.000000593 31 6 -0.000000476 0.000001064 -0.000000147 32 1 0.000000069 -0.000001037 -0.000001704 33 1 0.000000183 -0.000001128 0.000001219 34 1 0.000000259 -0.000001986 0.000000784 35 1 -0.000000256 0.000001671 -0.000002091 36 1 -0.000000213 0.000001332 -0.000002434 37 1 -0.000000093 0.000000534 -0.000003453 38 1 -0.000000172 0.000001407 0.000001438 39 1 -0.000000356 0.000002612 0.000000511 40 1 0.000000169 -0.000001005 -0.000000341 41 1 -0.000000424 0.000003205 0.000000537 42 1 0.000000357 -0.000002291 0.000002702 43 1 0.000000463 -0.000003330 -0.000001662 44 1 -0.000000130 0.000001196 0.000004996 45 1 0.000000283 -0.000002254 -0.000001787 46 1 -0.000000176 0.000001245 -0.000000257 47 1 0.000000139 -0.000001256 -0.000001318 48 1 -0.000000325 0.000002240 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004996 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000091 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 95 101 102 120 162 163 178 DE= 1.59D-11 DEPred=-1.66D-11 R=-9.59D-01 Trust test=-9.59D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00012 0.00274 0.00335 0.00470 0.00509 Eigenvalues --- 0.00647 0.01002 0.01155 0.01500 0.01700 Eigenvalues --- 0.01820 0.01827 0.01886 0.02042 0.02097 Eigenvalues --- 0.02140 0.02152 0.02182 0.02191 0.02196 Eigenvalues --- 0.02214 0.02219 0.02233 0.02264 0.02273 Eigenvalues --- 0.02281 0.02307 0.02328 0.02375 0.02499 Eigenvalues --- 0.02537 0.02772 0.02981 0.03947 0.04432 Eigenvalues --- 0.04961 0.05290 0.05583 0.05634 0.05650 Eigenvalues --- 0.05686 0.05874 0.06553 0.06866 0.07255 Eigenvalues --- 0.07972 0.08334 0.08689 0.09278 0.12464 Eigenvalues --- 0.12848 0.14670 0.15152 0.15479 0.15656 Eigenvalues --- 0.15921 0.15966 0.15992 0.16003 0.16011 Eigenvalues --- 0.16042 0.16052 0.16144 0.16333 0.16477 Eigenvalues --- 0.17494 0.19606 0.20901 0.21642 0.21857 Eigenvalues --- 0.22109 0.22709 0.22796 0.23226 0.23740 Eigenvalues --- 0.24231 0.24346 0.24460 0.24968 0.25076 Eigenvalues --- 0.25176 0.25519 0.25933 0.26452 0.27430 Eigenvalues --- 0.28461 0.29830 0.30084 0.31556 0.32352 Eigenvalues --- 0.32820 0.33644 0.33847 0.34433 0.34527 Eigenvalues --- 0.34661 0.34707 0.34868 0.35227 0.35358 Eigenvalues --- 0.35451 0.35505 0.35533 0.35605 0.35669 Eigenvalues --- 0.35721 0.35827 0.36043 0.36134 0.36793 Eigenvalues --- 0.37386 0.40034 0.42194 0.42224 0.42790 Eigenvalues --- 0.43179 0.43852 0.45046 0.45873 0.46304 Eigenvalues --- 0.46677 0.47209 0.47302 0.47842 0.47930 Eigenvalues --- 0.49143 0.49469 0.50188 0.51023 0.51510 Eigenvalues --- 0.53039 0.53683 0.55152 0.55860 0.61666 Eigenvalues --- 0.64530 0.68109 1.28153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.00767976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36926 0.63074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 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D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.026878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710326 2.595251 2 9 0 -3.549840 -0.978270 1.772315 3 9 0 -6.993178 -0.951999 -1.392058 4 8 0 -0.814879 0.230121 -1.271333 5 7 0 -2.110116 2.017344 0.699261 6 7 0 1.553253 -1.056714 0.251087 7 7 0 -1.842830 2.724447 -0.423153 8 7 0 -3.649942 3.570787 0.627781 9 7 0 8.624549 1.003989 -1.667033 10 6 0 -1.512283 -0.225093 -0.138760 11 6 0 -0.879971 -1.585516 0.283923 12 6 0 -1.358437 0.815100 0.998573 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816995 -2.562779 -0.894355 15 6 0 0.486862 -1.414897 0.895933 16 6 0 -3.943200 -0.794329 0.490840 17 6 0 -3.470590 -0.256761 -1.768121 18 6 0 2.655286 -0.987987 1.077172 19 6 0 -5.286950 -0.974761 0.214088 20 6 0 -4.810328 -0.427842 -2.099020 21 6 0 -3.193796 2.528143 1.301915 22 6 0 2.412470 -1.306131 2.384749 23 6 0 -5.696812 -0.783858 -1.096159 24 6 0 3.949635 -0.574729 0.501317 25 6 0 -2.793064 3.643556 -0.419517 26 6 0 5.148111 -0.723087 1.210053 27 6 0 3.983995 -0.018809 -0.783165 28 6 0 6.352226 -0.316781 0.658002 29 6 0 5.183033 0.388964 -1.346179 30 6 0 6.372926 0.242753 -0.624804 31 6 0 7.618202 0.663580 -1.201735 32 1 0 -1.533997 -2.002961 1.054627 33 1 0 -0.303033 1.077065 1.095229 34 1 0 -1.721744 0.427222 1.949173 35 1 0 -0.154813 -2.176418 -1.669814 36 1 0 -1.811691 -2.712797 -1.320770 37 1 0 -0.436243 -3.529552 -0.556765 38 1 0 -1.005261 1.178583 -1.369871 39 1 0 -2.756044 0.015012 -2.535246 40 1 0 -5.984594 -1.252109 0.993826 41 1 0 -5.164888 -0.289014 -3.112979 42 1 0 -3.601868 2.117686 2.214146 43 1 0 3.096823 -1.312777 3.220011 44 1 0 -2.862582 4.390575 -1.196845 45 1 0 5.149716 -1.170847 2.197697 46 1 0 3.056712 0.090632 -1.332930 47 1 0 7.276198 -0.436267 1.212140 48 1 0 5.202006 0.821186 -2.340194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071052 3.492556 6.085632 2.958893 0.000000 6 N 2.560267 5.325583 8.703584 3.095441 4.803224 7 N 5.961674 4.630774 6.401650 2.828030 1.353237 8 N 7.154704 4.691897 5.976000 4.775382 2.188460 9 N 9.349834 12.805241 15.742138 9.479359 11.038989 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391568 3.829668 12 C 3.661402 2.935489 6.370876 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134034 6.402152 2.818228 5.018895 15 C 1.745966 4.153751 7.835826 3.016232 4.308509 16 C 5.231399 1.353049 3.587831 3.733784 3.362907 17 C 6.247531 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243950 9.959481 4.363635 5.646582 19 C 6.538401 2.333588 2.343382 4.863911 4.390940 20 C 7.394974 4.108410 2.353587 4.132988 4.593523 21 C 5.937416 3.555696 5.814137 4.190676 1.341071 22 C 1.716224 6.002642 10.141790 5.113002 5.860046 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617113 11.111812 5.146909 6.593831 25 C 7.096613 5.170890 6.301264 4.036130 2.088695 26 C 4.708262 8.719839 12.419109 6.528639 7.775135 27 C 4.968187 8.013096 11.033581 4.830059 6.594065 28 C 6.082093 9.986499 13.516881 7.442368 8.778444 29 C 6.286816 9.373228 12.249915 6.000482 7.747611 30 C 6.761084 10.280970 13.441311 7.216834 8.767230 31 C 8.192488 11.673295 14.701658 8.444501 10.004331 32 H 2.777005 2.372486 6.073997 3.303616 4.076893 33 H 3.338428 3.901871 7.420360 2.565135 2.075202 34 H 3.336908 2.312708 6.391720 3.351554 2.059514 35 H 4.386454 4.980965 6.952668 2.527035 5.198401 36 H 4.789858 3.949293 5.472960 3.107546 5.152069 37 H 3.830230 4.650606 7.094709 3.845661 5.928533 38 H 5.213115 4.582600 6.355708 0.972386 2.491091 39 H 6.453394 4.491303 4.493917 2.326343 3.858575 40 H 6.945155 2.570809 2.607633 5.835572 5.078156 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814303 3.127757 5.824832 4.845490 2.128443 43 H 2.453391 6.810715 11.099975 6.152570 6.675035 44 H 8.044164 6.173550 6.755963 4.637674 3.129481 45 H 4.442692 8.712078 12.664285 7.040830 8.069389 46 H 4.894771 7.377779 10.104002 3.874593 5.876915 47 H 6.784172 10.854062 14.514232 8.489832 9.715253 48 H 7.107575 9.835932 12.359841 6.139603 8.008508 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973442 2.255307 0.000000 9 N 7.611104 10.680508 12.748245 0.000000 10 C 3.200170 2.981598 4.423333 10.324807 0.000000 11 C 2.490239 4.472453 5.863313 10.042294 1.558599 12 C 3.541237 2.429310 3.603095 10.334464 1.548933 13 C 4.650009 3.362064 4.201285 11.772543 1.536012 14 C 3.032878 5.406397 6.925542 10.122333 2.553259 15 C 1.296654 4.929668 6.483988 8.868019 2.546135 16 C 5.507933 4.198657 4.377099 12.877837 2.574836 17 C 5.473219 3.653237 4.519142 12.161090 2.547703 18 C 1.378992 6.022142 7.793605 6.865182 4.407849 19 C 6.840793 5.094328 4.849015 14.176878 3.864532 20 C 6.812756 4.642359 4.977045 13.517865 3.841982 21 C 6.040688 2.199888 1.322736 12.280512 3.533177 22 C 2.313651 6.499035 7.976472 7.768109 4.789617 23 C 7.379225 5.254932 5.111222 14.443811 4.328870 24 C 2.457148 6.729923 8.657648 5.389704 5.510399 25 C 6.436824 1.322013 1.355127 11.784969 4.084809 26 C 3.735496 7.964051 9.807248 4.831774 6.813820 27 C 2.838209 6.450345 8.552950 4.833434 5.537769 28 C 4.872702 8.807776 10.731145 3.509084 7.905299 29 C 4.220965 7.461181 9.593850 3.510731 6.830973 30 C 5.068041 8.584760 10.634973 2.595290 7.914015 31 C 6.469445 9.714139 11.780070 1.159790 9.235011 32 H 3.327487 4.962621 5.977131 10.938247 2.141369 33 H 2.951505 2.718516 4.199876 9.345435 2.163476 34 H 3.976326 3.304517 3.917400 10.975217 2.197464 35 H 2.803762 5.331233 7.108111 9.337676 2.827459 36 H 4.066472 5.510926 6.830772 11.083749 2.770463 37 H 3.275003 6.411618 7.883262 10.192332 3.500292 38 H 3.764312 1.996871 4.087493 9.635976 1.934687 39 H 5.242355 3.554706 4.842245 11.456429 2.710672 40 H 7.576871 5.913969 5.370746 15.019894 4.726423 41 H 7.552464 5.229930 5.584480 13.925199 4.710794 42 H 6.364407 3.227649 2.151829 12.875913 3.923154 43 H 3.355993 7.346563 8.722825 7.733457 5.805881 44 H 7.160242 2.101066 2.149709 11.985167 4.924149 45 H 4.091072 8.422463 10.118385 5.633872 7.122901 46 H 2.466962 5.636505 7.806092 5.652138 4.733016 47 H 5.836153 9.788819 11.652403 3.490276 8.894208 48 H 4.853313 7.545009 9.732736 3.492902 7.143017 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849590 4.491621 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400827 5.887070 4.292276 2.217468 19 C 4.449647 4.387737 2.448794 4.871442 5.830569 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543220 6.178595 4.770864 2.436467 23 C 5.074371 5.076029 2.792961 5.197874 6.527210 24 C 4.939033 5.509494 7.016593 5.349861 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159486 6.689238 8.322414 6.587526 4.722765 27 C 5.220289 5.693116 7.001649 5.434488 4.122908 28 C 7.352163 7.800735 9.418725 7.671509 5.972015 29 C 6.581476 6.962060 8.269276 6.702035 5.507722 30 C 7.534777 7.920663 9.396830 7.722605 6.301284 31 C 8.915412 9.243612 10.698150 9.036395 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062786 35 H 2.166128 4.185473 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446979 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164523 5.067021 3.424223 5.655720 6.474244 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984795 2.864844 3.749563 6.270969 5.561883 43 H 4.950746 5.414054 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879808 7.254314 7.021539 45 H 6.339685 6.909265 8.604568 6.862938 4.847304 46 H 4.573965 5.045225 6.138865 4.715776 3.720024 47 H 8.288875 8.727454 10.410880 8.628972 6.866789 48 H 7.047599 7.361169 8.504323 7.054789 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501181 4.154207 6.828283 4.223150 4.787210 22 C 6.651570 7.277219 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138943 25 C 4.674011 4.182134 7.305873 5.286754 4.844209 26 C 9.119993 9.130662 2.510379 10.485503 10.497983 27 C 8.066284 7.523138 2.483068 9.373301 8.901623 28 C 10.307851 10.118172 3.780686 11.666208 11.498527 29 C 9.384186 8.687934 3.762729 10.673084 10.054910 30 C 10.427974 9.922273 4.269928 11.753245 11.299919 31 C 11.775243 11.141326 5.705403 13.085552 12.508585 32 H 2.753708 3.842853 4.310542 3.980999 4.812570 33 H 4.137417 4.473398 3.607827 5.461302 5.725703 34 H 2.924686 4.164681 4.682051 4.205563 5.163172 35 H 4.574984 3.832640 4.105478 5.597490 4.991549 36 H 3.392017 2.997362 5.355276 4.177796 3.849483 37 H 4.569209 4.624479 4.322829 5.536292 5.579586 38 H 3.998264 2.880393 4.907306 5.047641 4.194138 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400900 4.638285 7.077421 4.050057 5.152038 43 H 7.568294 8.314297 2.211832 8.912770 9.570696 44 H 5.558709 4.721627 8.034112 6.054347 5.274919 45 H 9.259387 9.532731 2.740656 10.625307 10.872733 46 H 7.287528 6.551011 2.670796 8.552486 7.921239 47 H 11.248261 11.153817 4.655689 12.614229 12.531878 48 H 9.708730 8.758034 4.630041 10.943855 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829265 2.538729 9.780062 0.000000 25 C 2.089990 7.711089 5.337751 8.006613 0.000000 26 C 8.953566 3.033741 11.087590 1.400236 9.207894 27 C 7.896531 3.763319 9.716032 1.400044 7.711918 28 C 9.981721 4.413859 12.185014 2.421473 10.024053 29 C 9.042110 4.946635 10.945732 2.421408 8.664248 30 C 10.022845 5.209766 12.122486 2.794416 9.778699 31 C 11.253629 6.621351 13.393873 4.229915 10.857559 32 H 4.831873 4.222487 4.841603 5.693525 5.970050 33 H 3.241120 3.836201 6.112125 4.600689 3.883502 34 H 2.645704 4.503995 5.151886 5.938412 4.135604 35 H 6.340307 4.877276 5.743001 4.911793 6.511199 36 H 6.021307 5.792505 4.343434 6.409697 6.494503 37 H 6.910460 4.659535 5.958470 5.393185 7.551616 38 H 3.708024 5.652598 5.092813 5.579108 3.189907 39 H 4.607740 7.257088 3.370056 7.384758 4.200478 40 H 4.708904 8.511655 2.161045 9.969470 6.012565 41 H 5.595790 9.416788 2.143682 9.809144 5.324039 42 H 1.080353 6.922708 4.875025 8.198053 3.149384 43 H 7.616012 1.079835 9.810050 2.943348 8.514819 44 H 3.134032 8.550232 5.900657 8.599088 1.080329 45 H 9.170559 2.746963 11.342241 2.161771 9.649665 46 H 7.207824 4.023324 8.800282 2.145806 6.904887 47 H 10.881938 5.078142 13.181353 3.404477 10.986232 48 H 9.309573 5.884903 11.086389 3.404585 8.693440 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145126 8.074220 7.523541 8.389466 33 H 5.741837 4.807069 6.813696 6.044078 6.944279 34 H 7.004600 6.341930 8.210339 7.650932 8.496062 35 H 6.206996 4.750911 7.156712 5.931148 7.039588 36 H 7.668302 6.413779 8.735329 7.651649 8.729696 37 H 6.494836 5.649343 7.607947 6.895955 7.784580 38 H 6.938036 5.164363 7.776953 6.238513 7.474526 39 H 8.777684 6.964127 9.657511 8.036335 9.329510 40 H 11.147365 10.200563 12.376783 11.527560 12.552405 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254205 8.431713 10.364950 9.635293 10.539047 43 H 2.931799 4.299633 4.260698 5.300781 5.285368 44 H 9.803770 8.154104 10.512486 8.987053 10.140329 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257904 3.317150 0.000000 34 H 9.859954 2.596392 1.778836 0.000000 35 H 8.288815 3.058564 4.272304 4.725598 0.000000 36 H 10.016835 2.494692 4.740902 4.534350 1.776170 37 H 9.103429 2.476313 4.895686 4.856779 1.774556 38 H 8.640464 4.034845 2.565180 3.477635 3.474084 39 H 10.479689 4.295673 4.508389 4.620575 3.509665 40 H 13.911378 4.513900 6.141292 4.680249 6.475776 41 H 12.960235 5.787047 6.573646 6.163895 5.544896 42 H 11.818318 4.753978 3.635544 2.542193 6.738447 43 H 6.625760 5.158462 4.667446 5.278372 5.935435 44 H 11.123730 6.907357 4.773285 5.187206 7.119067 45 H 4.584177 6.831621 6.000085 7.059218 6.641298 46 H 4.599204 5.581950 4.261091 5.806818 3.945490 47 H 2.674588 8.949798 7.729721 9.069278 8.158045 48 H 2.675619 8.054462 6.494079 8.154274 6.174994 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811596 0.000000 39 H 3.131724 4.675446 2.403589 0.000000 40 H 4.990399 6.194779 6.024042 4.948079 0.000000 41 H 4.508954 6.276575 4.742864 2.495743 4.297129 42 H 6.247714 7.042047 4.524319 5.262451 4.303729 43 H 6.831709 5.626782 6.640856 8.315170 9.350492 44 H 7.181756 8.308143 3.714361 4.576923 6.810718 45 H 7.951001 6.659841 7.492069 9.290213 11.199499 46 H 5.617892 5.090078 4.205309 5.936280 9.431965 47 H 9.705048 8.495833 8.823666 10.718789 13.287659 48 H 7.919609 7.341620 6.292807 8.001158 11.855558 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459957 7.592910 0.000000 44 H 5.556143 4.165025 9.356888 0.000000 45 H 11.634946 9.349061 2.297747 10.327113 0.000000 46 H 8.420653 7.812002 4.764498 7.317518 4.293871 47 H 13.172280 11.218690 4.718792 11.484620 2.456187 48 H 10.454770 9.996555 6.316761 8.892995 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623472080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202031533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2339 1726. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000402 -0.000002676 -0.000001726 2 9 0.000000251 -0.000001801 -0.000000408 3 9 -0.000000164 0.000001452 0.000000099 4 8 -0.000000228 0.000001295 0.000000477 5 7 0.000000173 -0.000000744 0.000002409 6 7 0.000000036 -0.000000316 -0.000001238 7 7 -0.000000217 0.000000387 0.000003299 8 7 -0.000000007 -0.000000575 0.000004187 9 7 -0.000000185 0.000001606 -0.000000105 10 6 0.000000016 0.000000163 0.000000051 11 6 0.000000036 -0.000000345 -0.000001440 12 6 0.000000128 -0.000000986 0.000001174 13 6 -0.000000062 0.000000464 0.000000156 14 6 -0.000000123 0.000000936 -0.000002370 15 6 0.000000039 -0.000000937 -0.000001448 16 6 0.000000080 -0.000000493 -0.000000235 17 6 -0.000000246 0.000001792 0.000000308 18 6 0.000000246 -0.000001122 -0.000001189 19 6 0.000000018 -0.000000213 -0.000000183 20 6 -0.000000256 0.000002156 0.000000316 21 6 0.000000350 -0.000001432 0.000003162 22 6 0.000000277 -0.000002481 -0.000001638 23 6 -0.000000224 0.000001102 0.000000126 24 6 0.000000029 -0.000000582 -0.000001071 25 6 0.000000124 0.000000498 0.000004063 26 6 0.000000133 -0.000001295 -0.000001363 27 6 -0.000000101 0.000000714 -0.000000411 28 6 0.000000133 -0.000000755 -0.000001185 29 6 -0.000000155 0.000001351 -0.000000226 30 6 -0.000000063 0.000000559 -0.000000527 31 6 -0.000000197 0.000001168 -0.000000255 32 1 0.000000114 -0.000001085 -0.000001733 33 1 0.000000147 -0.000001147 0.000001236 34 1 0.000000303 -0.000002017 0.000000751 35 1 -0.000000245 0.000001682 -0.000002113 36 1 -0.000000200 0.000001332 -0.000002433 37 1 -0.000000087 0.000000537 -0.000003446 38 1 -0.000000152 0.000001352 0.000001431 39 1 -0.000000355 0.000002599 0.000000488 40 1 0.000000137 -0.000001004 -0.000000363 41 1 -0.000000433 0.000003195 0.000000517 42 1 0.000000319 -0.000002301 0.000002760 43 1 0.000000422 -0.000003331 -0.000001683 44 1 -0.000000154 0.000001245 0.000004970 45 1 0.000000306 -0.000002306 -0.000001820 46 1 -0.000000205 0.000001346 -0.000000226 47 1 0.000000157 -0.000001324 -0.000001374 48 1 -0.000000318 0.000002336 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000037 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 95 101 102 120 162 163 179 DE= 5.46D-12 DEPred=-3.03D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00106 0.00236 0.00281 0.00426 0.00511 Eigenvalues --- 0.00638 0.00998 0.01138 0.01470 0.01623 Eigenvalues --- 0.01733 0.01782 0.01886 0.02041 0.02096 Eigenvalues --- 0.02135 0.02151 0.02180 0.02186 0.02194 Eigenvalues --- 0.02213 0.02219 0.02231 0.02263 0.02272 Eigenvalues --- 0.02278 0.02299 0.02321 0.02370 0.02484 Eigenvalues --- 0.02531 0.02773 0.02931 0.03910 0.04464 Eigenvalues --- 0.04984 0.05279 0.05531 0.05607 0.05623 Eigenvalues --- 0.05683 0.05942 0.06528 0.06798 0.07235 Eigenvalues --- 0.08059 0.08272 0.08438 0.09253 0.12427 Eigenvalues --- 0.12974 0.14564 0.14876 0.15418 0.15478 Eigenvalues --- 0.15923 0.15953 0.15992 0.16003 0.16012 Eigenvalues --- 0.16042 0.16053 0.16119 0.16281 0.16465 Eigenvalues --- 0.17485 0.19481 0.19602 0.21428 0.21847 Eigenvalues --- 0.22120 0.22660 0.22754 0.23244 0.23766 Eigenvalues --- 0.24125 0.24340 0.24452 0.24967 0.25050 Eigenvalues --- 0.25185 0.25507 0.25829 0.26499 0.27384 Eigenvalues --- 0.28243 0.29410 0.29800 0.31658 0.32160 Eigenvalues --- 0.32600 0.33479 0.33755 0.34406 0.34526 Eigenvalues --- 0.34579 0.34681 0.34834 0.34986 0.35368 Eigenvalues --- 0.35481 0.35505 0.35536 0.35577 0.35655 Eigenvalues --- 0.35714 0.35793 0.36044 0.36100 0.36565 Eigenvalues --- 0.37177 0.40089 0.42034 0.42345 0.42635 Eigenvalues --- 0.43115 0.43803 0.44848 0.45904 0.46337 Eigenvalues --- 0.46666 0.47026 0.47372 0.47761 0.47855 Eigenvalues --- 0.48869 0.49173 0.49841 0.50799 0.51281 Eigenvalues --- 0.52953 0.53668 0.55127 0.55860 0.61663 Eigenvalues --- 0.64533 0.67994 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.24464194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77096 0.22904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 -0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 0.00000 -0.00000 2.25046 A60 2.06852 0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10135 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 0.00000 2.10685 A73 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0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.967197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710298 2.595258 2 9 0 -3.549844 -0.978279 1.772311 3 9 0 -6.993172 -0.952017 -1.392074 4 8 0 -0.814879 0.230134 -1.271325 5 7 0 -2.110130 2.017346 0.699270 6 7 0 1.553256 -1.056708 0.251089 7 7 0 -1.842843 2.724455 -0.423141 8 7 0 -3.649964 3.570782 0.627787 9 7 0 8.624560 1.003947 -1.667051 10 6 0 -1.512285 -0.225085 -0.138754 11 6 0 -0.879968 -1.585507 0.283927 12 6 0 -1.358447 0.815105 0.998581 13 6 0 -2.998291 -0.432515 -0.467530 14 6 0 -0.816986 -2.562768 -0.894354 15 6 0 0.486864 -1.414884 0.895937 16 6 0 -3.943201 -0.794336 0.490836 17 6 0 -3.470587 -0.256758 -1.768122 18 6 0 2.655289 -0.987976 1.077175 19 6 0 -5.286949 -0.974774 0.214078 20 6 0 -4.810322 -0.427844 -2.099026 21 6 0 -3.193816 2.528138 1.301919 22 6 0 2.412471 -1.306108 2.384755 23 6 0 -5.696808 -0.783869 -1.096170 24 6 0 3.949640 -0.574727 0.501317 25 6 0 -2.793080 3.643559 -0.419506 26 6 0 5.148116 -0.723092 1.210050 27 6 0 3.984000 -0.018809 -0.783166 28 6 0 6.352233 -0.316798 0.657995 29 6 0 5.183040 0.388954 -1.346184 30 6 0 6.372933 0.242734 -0.624812 31 6 0 7.618212 0.663549 -1.201748 32 1 0 -1.533993 -2.002957 1.054628 33 1 0 -0.303045 1.077074 1.095242 34 1 0 -1.721756 0.427223 1.949179 35 1 0 -0.154805 -2.176401 -1.669811 36 1 0 -1.811680 -2.712791 -1.320769 37 1 0 -0.436227 -3.529538 -0.556765 38 1 0 -1.005266 1.178595 -1.369861 39 1 0 -2.756040 0.015022 -2.535244 40 1 0 -5.984595 -1.252129 0.993813 41 1 0 -5.164879 -0.289014 -3.112986 42 1 0 -3.601891 2.117675 2.214147 43 1 0 3.096823 -1.312747 3.220017 44 1 0 -2.862598 4.390581 -1.196832 45 1 0 5.149720 -1.170851 2.197695 46 1 0 3.056716 0.090638 -1.332929 47 1 0 7.276206 -0.436290 1.212130 48 1 0 5.202013 0.821175 -2.340199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603177 4.266616 6.291531 0.000000 5 N 5.071041 3.492559 6.085633 2.958893 0.000000 6 N 2.560267 5.325589 8.703584 3.095444 4.803236 7 N 5.961661 4.630777 6.401653 2.828031 1.353237 8 N 7.154694 4.691899 5.976001 4.775380 2.188461 9 N 9.349835 12.805255 15.742139 9.479367 11.039023 10 C 3.851523 2.893288 5.669158 1.405815 2.467428 11 C 2.835542 3.116449 6.370365 2.391567 3.829668 12 C 3.661391 2.935491 6.370877 2.406269 1.449137 13 C 5.012190 2.370434 4.133248 2.419189 2.855183 14 C 3.922273 4.134032 6.402149 2.818228 5.018895 15 C 1.745966 4.153754 7.835827 3.016230 4.308510 16 C 5.231399 1.353049 3.587831 3.733784 3.362908 17 C 6.247528 3.614075 3.610181 2.745296 3.620831 18 C 2.535068 6.243956 9.959482 4.363635 5.646591 19 C 6.538402 2.333588 2.343382 4.863911 4.390942 20 C 7.394973 4.108410 2.353587 4.132988 4.593523 21 C 5.937406 3.555697 5.814136 4.190674 1.341071 22 C 1.716224 6.002646 10.141791 5.112998 5.860045 23 C 7.493171 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617121 11.111813 5.146912 6.593849 25 C 7.096601 5.170893 6.301267 4.036130 2.088695 26 C 4.708263 8.719849 12.419111 6.528642 7.775155 27 C 4.968186 8.013105 11.033582 4.830063 6.594085 28 C 6.082094 9.986510 13.516882 7.442372 8.778469 29 C 6.286816 9.373238 12.249916 6.000488 7.747636 30 C 6.761084 10.280981 13.441312 7.216840 8.767257 31 C 8.192488 11.673307 14.701660 8.444508 10.004363 32 H 2.777007 2.372486 6.073999 3.303615 4.076892 33 H 3.338413 3.901872 7.420361 2.565136 2.075202 34 H 3.336900 2.312709 6.391721 3.351554 2.059514 35 H 4.386458 4.980963 6.952663 2.527034 5.198400 36 H 4.789863 3.949290 5.472957 3.107549 5.152070 37 H 3.830238 4.650605 7.094708 3.845661 5.928533 38 H 5.213106 4.582601 6.355708 0.972386 2.491091 39 H 6.453391 4.491303 4.493917 2.326342 3.858573 40 H 6.945157 2.570810 2.607633 5.835573 5.078159 41 H 8.347629 5.191295 2.596876 4.752234 5.402229 42 H 5.814295 3.127756 5.824828 4.845488 2.128442 43 H 2.453391 6.810720 11.099977 6.152564 6.675031 44 H 8.044152 6.173554 6.755968 4.637674 3.129481 45 H 4.442693 8.712087 12.664287 7.040831 8.069406 46 H 4.894770 7.377786 10.104002 3.874597 5.876932 47 H 6.784173 10.854074 14.514234 8.489836 9.715280 48 H 7.107574 9.835943 12.359841 6.139610 8.008535 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973454 2.255306 0.000000 9 N 7.611103 10.680542 12.748288 0.000000 10 C 3.200175 2.981599 4.423332 10.324817 0.000000 11 C 2.490238 4.472453 5.863312 10.042292 1.558599 12 C 3.541249 2.429310 3.603095 10.334490 1.548933 13 C 4.650012 3.362066 4.201283 11.772550 1.536012 14 C 3.032870 5.406399 6.925541 10.122317 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546135 16 C 5.507936 4.198660 4.377099 12.877846 2.574837 17 C 5.473219 3.653239 4.519139 12.161092 2.547702 18 C 1.378992 6.022149 7.793615 6.865182 4.407852 19 C 6.840796 5.094331 4.849016 14.176885 3.864532 20 C 6.812756 4.642361 4.977043 13.517865 3.841982 21 C 6.040700 2.199887 1.322737 12.280552 3.533175 22 C 2.313651 6.499031 7.976472 7.768110 4.789616 23 C 7.379226 5.254936 5.111221 14.443814 4.328870 24 C 2.457147 6.729939 8.657668 5.389704 5.510405 25 C 6.436835 1.322013 1.355127 11.785008 4.084809 26 C 3.735495 7.964069 9.807272 4.831774 6.813826 27 C 2.838209 6.450365 8.552973 4.833434 5.537776 28 C 4.872701 8.807799 10.731175 3.509084 7.905306 29 C 4.220965 7.461206 9.593881 3.510731 6.830981 30 C 5.068041 8.584787 10.635007 2.595290 7.914024 31 C 6.469444 9.714171 11.780110 1.159791 9.235020 32 H 3.327487 4.962621 5.977131 10.938245 2.141369 33 H 2.951520 2.718516 4.199877 9.345466 2.163476 34 H 3.976338 3.304518 3.917400 10.975244 2.197464 35 H 2.803755 5.331233 7.108109 9.337659 2.827458 36 H 4.066466 5.510930 6.830772 11.083734 2.770465 37 H 3.274990 6.411618 7.883262 10.192305 3.500292 38 H 3.764318 1.996872 4.087491 9.635993 1.934686 39 H 5.242355 3.554706 4.842241 11.456430 2.710672 40 H 7.576874 5.913974 5.370749 15.019903 4.726424 41 H 7.552463 5.229932 5.584476 13.925197 4.710794 42 H 6.364420 3.227649 2.151829 12.875953 3.923152 43 H 3.355993 7.346556 8.722823 7.733459 5.805879 44 H 7.160252 2.101066 2.149709 11.985208 4.924150 45 H 4.091070 8.422477 10.118406 5.633872 7.122906 46 H 2.466963 5.636522 7.806110 5.652138 4.733023 47 H 5.836152 9.788844 11.652436 3.490276 8.894215 48 H 4.853313 7.545036 9.732768 3.492902 7.143026 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494555 0.000000 16 C 3.170514 3.086918 1.393641 3.849588 4.491622 17 C 3.561992 3.642070 1.394810 3.622534 4.909163 18 C 3.672101 4.400836 5.887072 4.292271 2.217468 19 C 4.449646 4.387738 2.448794 4.871439 5.830570 20 C 4.739866 4.801618 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409219 22 C 3.915571 4.543220 6.178595 4.770863 2.436467 23 C 5.074370 5.076029 2.792961 5.197872 6.527210 24 C 4.939033 5.509509 7.016596 5.349852 3.585025 25 C 5.612303 3.474089 4.081519 6.530614 6.170597 26 C 6.159485 6.689255 8.322418 6.587515 4.722765 27 C 5.220288 5.693134 7.001654 5.434478 4.122908 28 C 7.352161 7.800756 9.418731 7.671497 5.972015 29 C 6.581475 6.962081 8.269281 6.702023 5.507722 30 C 7.534775 7.920685 9.396836 7.722592 6.301284 31 C 8.915410 9.243637 10.698157 9.036380 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062789 35 H 2.166128 4.185473 3.545706 1.090457 2.752220 36 H 2.171153 4.246276 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716988 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619040 4.932957 40 H 5.164523 5.067023 3.424223 5.655717 6.474245 41 H 5.619641 5.710778 3.422446 5.384836 7.020060 42 H 4.984793 2.864843 3.749558 6.270966 5.561885 43 H 4.950746 5.414052 7.177967 5.814507 3.496235 44 H 6.468160 4.457167 4.879810 7.254315 7.021538 45 H 6.339684 6.909279 8.604571 6.862928 4.847304 46 H 4.573965 5.045241 6.138869 4.715769 3.720024 47 H 8.288874 8.727475 10.410886 8.628959 6.866788 48 H 7.047598 7.361190 8.504329 7.054777 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154203 6.828294 4.223150 4.787207 22 C 6.651572 7.277217 1.367456 8.006415 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895902 7.766030 1.475713 9.249709 9.138944 25 C 4.674014 4.182135 7.305881 5.286758 4.844210 26 C 9.119999 9.130663 2.510379 10.485508 10.497983 27 C 8.066290 7.523139 2.483067 9.373305 8.901623 28 C 10.307859 10.118173 3.780686 11.666214 11.498527 29 C 9.384194 8.687935 3.762728 10.673089 10.054910 30 C 10.427982 9.922274 4.269928 11.753251 11.299919 31 C 11.775251 11.141328 5.705403 13.085558 12.508585 32 H 2.753709 3.842854 4.310543 3.981000 4.812572 33 H 4.137418 4.473398 3.607838 5.461303 5.725704 34 H 2.924686 4.164681 4.682062 4.205564 5.163172 35 H 4.574980 3.832637 4.105473 5.597486 4.991545 36 H 3.392015 2.997364 5.355272 4.177792 3.849483 37 H 4.569209 4.624480 4.322820 5.536291 5.579586 38 H 3.998264 2.880392 4.907308 5.047640 4.194137 39 H 3.349862 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400897 4.638279 7.077434 4.050054 5.152032 43 H 7.568297 8.314295 2.211832 8.912773 9.570695 44 H 5.558713 4.721629 8.034119 6.054352 5.274922 45 H 9.259393 9.532731 2.740656 10.625311 10.872733 46 H 7.287533 6.551012 2.670796 8.552489 7.921238 47 H 11.248269 11.153819 4.655689 12.614235 12.531878 48 H 9.708737 8.758036 4.630040 10.943861 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794287 8.840247 0.000000 24 C 7.829285 2.538729 9.780064 0.000000 25 C 2.089990 7.711086 5.337755 8.006630 0.000000 26 C 8.953590 3.033742 11.087593 1.400236 9.207915 27 C 7.896554 3.763318 9.716034 1.400044 7.711939 28 C 9.981751 4.413860 12.185016 2.421473 10.024080 29 C 9.042139 4.946634 10.945734 2.421408 8.664276 30 C 10.022877 5.209766 12.122489 2.794416 9.778730 31 C 11.253666 6.621351 13.393876 4.229915 10.857595 32 H 4.831872 4.222489 4.841605 5.693524 5.970051 33 H 3.241121 3.836199 6.112126 4.600708 3.883502 34 H 2.645704 4.503998 5.151886 5.938429 4.135604 35 H 6.340304 4.877276 5.742996 4.911784 6.511198 36 H 6.021306 5.792505 4.343432 6.409690 6.494505 37 H 6.910459 4.659534 5.958470 5.393169 7.551617 38 H 3.708023 5.652594 5.092812 5.579116 3.189906 39 H 4.607735 7.257085 3.370056 7.384757 4.200476 40 H 4.708905 8.511659 2.161045 9.969475 6.012570 41 H 5.595786 9.416786 2.143682 9.809142 5.324039 42 H 1.080353 6.922712 4.875021 8.198074 3.149385 43 H 7.616012 1.079835 9.810052 2.943348 8.514814 44 H 3.134033 8.550227 5.900662 8.599104 1.080329 45 H 9.170580 2.746966 11.342243 2.161771 9.649682 46 H 7.207842 4.023322 8.800284 2.145806 6.904904 47 H 10.881969 5.078144 13.181355 3.404477 10.986261 48 H 9.309602 5.884902 11.086391 3.404585 8.693470 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523540 8.389465 33 H 5.741857 4.807091 6.813720 6.044104 6.944306 34 H 7.004618 6.341948 8.210361 7.650953 8.496085 35 H 6.206986 4.750900 7.156699 5.931135 7.039574 36 H 7.668292 6.413771 8.735317 7.651638 8.729684 37 H 6.494818 5.649326 7.607926 6.895935 7.784557 38 H 6.938045 5.164374 7.776965 6.238527 7.474540 39 H 8.777683 6.964126 9.657510 8.036334 9.329509 40 H 11.147371 10.200569 12.376790 11.527567 12.552412 41 H 11.190841 9.444737 12.118784 10.519537 11.815027 42 H 9.254230 8.431736 10.364981 9.635322 10.539079 43 H 2.931802 4.299631 4.260700 5.300781 5.285369 44 H 9.803789 8.154124 10.512512 8.987081 10.140359 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257934 3.317148 0.000000 34 H 9.859979 2.596391 1.778836 0.000000 35 H 8.288799 3.058564 4.272306 4.725599 0.000000 36 H 10.016821 2.494692 4.740904 4.534350 1.776170 37 H 9.103404 2.476314 4.895686 4.856779 1.774556 38 H 8.640480 4.034845 2.565182 3.477635 3.474083 39 H 10.479689 4.295675 4.508389 4.620574 3.509663 40 H 13.911386 4.513901 6.141294 4.680250 6.475772 41 H 12.960232 5.787049 6.573646 6.163895 5.544892 42 H 11.818355 4.753976 3.635544 2.542192 6.738443 43 H 6.625761 5.158464 4.667441 5.278373 5.935436 44 H 11.123766 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831619 6.000101 7.059234 6.641289 46 H 4.599204 5.581951 4.261110 5.806833 3.945481 47 H 2.674588 8.949796 7.729745 9.069300 8.158032 48 H 2.675619 8.054461 6.494105 8.154296 6.174980 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811595 0.000000 39 H 3.131729 4.675448 2.403587 0.000000 40 H 4.990394 6.194777 6.024043 4.948079 0.000000 41 H 4.508955 6.276576 4.742862 2.495743 4.297129 42 H 6.247710 7.042045 4.524317 5.262445 4.303727 43 H 6.831710 5.626783 6.640850 8.315167 9.350497 44 H 7.181760 8.308144 3.714361 4.576922 6.810724 45 H 7.950991 6.659825 7.492076 9.290212 11.199505 46 H 5.617886 5.090064 4.205319 5.936279 9.431969 47 H 9.705035 8.495810 8.823678 10.718789 13.287666 48 H 7.919599 7.341600 6.292822 8.001158 11.855565 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459955 7.592913 0.000000 44 H 5.556145 4.165025 9.356880 0.000000 45 H 11.634944 9.349084 2.297752 10.327129 0.000000 46 H 8.420651 7.812020 4.764495 7.317535 4.293871 47 H 13.172278 11.218723 4.718795 11.484648 2.456188 48 H 10.454768 9.996584 6.316760 8.893025 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7619168618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197728093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000350 -0.000002784 -0.000001691 2 9 0.000000299 -0.000001778 -0.000000357 3 9 -0.000000259 0.000001465 0.000000083 4 8 -0.000000162 0.000001303 0.000000405 5 7 -0.000000016 -0.000000582 0.000002518 6 7 -0.000000116 -0.000000131 -0.000001077 7 7 0.000000112 0.000000402 0.000002848 8 7 0.000000297 -0.000000712 0.000004366 9 7 -0.000000330 0.000001642 -0.000000016 10 6 0.000000027 0.000000114 0.000000062 11 6 0.000000061 -0.000000338 -0.000001420 12 6 0.000000155 -0.000001168 0.000001060 13 6 -0.000000042 0.000000410 0.000000167 14 6 -0.000000173 0.000000935 -0.000002380 15 6 0.000000302 -0.000000957 -0.000001555 16 6 0.000000121 -0.000000514 -0.000000176 17 6 -0.000000342 0.000001795 0.000000157 18 6 0.000000160 -0.000001206 -0.000001370 19 6 -0.000000181 -0.000000175 -0.000000306 20 6 -0.000000280 0.000002146 0.000000329 21 6 0.000000026 -0.000001178 0.000003159 22 6 0.000000323 -0.000002463 -0.000001580 23 6 -0.000000015 0.000001136 0.000000190 24 6 0.000000097 -0.000000587 -0.000001033 25 6 -0.000000099 0.000000290 0.000004292 26 6 0.000000123 -0.000001334 -0.000001384 27 6 -0.000000132 0.000000757 -0.000000443 28 6 0.000000060 -0.000000742 -0.000001044 29 6 -0.000000254 0.000001326 -0.000000275 30 6 -0.000000169 0.000000551 -0.000000491 31 6 0.000000120 0.000001208 -0.000000409 32 1 0.000000120 -0.000001098 -0.000001714 33 1 0.000000176 -0.000001110 0.000001213 34 1 0.000000250 -0.000001980 0.000000809 35 1 -0.000000255 0.000001658 -0.000002088 36 1 -0.000000233 0.000001346 -0.000002431 37 1 -0.000000102 0.000000541 -0.000003456 38 1 -0.000000126 0.000001422 0.000001451 39 1 -0.000000352 0.000002557 0.000000494 40 1 0.000000169 -0.000000979 -0.000000322 41 1 -0.000000417 0.000003183 0.000000533 42 1 0.000000343 -0.000002236 0.000002769 43 1 0.000000465 -0.000003346 -0.000001660 44 1 -0.000000141 0.000001184 0.000004985 45 1 0.000000312 -0.000002301 -0.000001816 46 1 -0.000000155 0.000001288 -0.000000260 47 1 0.000000194 -0.000001290 -0.000001328 48 1 -0.000000310 0.000002331 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000079 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 95 101 102 120 144 162 163 180 DE= -1.96D-11 DEPred=-2.97D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00260 0.00342 0.00434 0.00540 Eigenvalues --- 0.00680 0.01001 0.01134 0.01514 0.01682 Eigenvalues --- 0.01774 0.01872 0.01883 0.02060 0.02099 Eigenvalues --- 0.02135 0.02152 0.02183 0.02189 0.02199 Eigenvalues --- 0.02213 0.02218 0.02230 0.02263 0.02273 Eigenvalues --- 0.02281 0.02302 0.02338 0.02393 0.02492 Eigenvalues --- 0.02536 0.02802 0.02960 0.03895 0.04458 Eigenvalues --- 0.04985 0.05290 0.05572 0.05613 0.05631 Eigenvalues --- 0.05669 0.05889 0.06530 0.06767 0.07292 Eigenvalues --- 0.08042 0.08239 0.08320 0.09263 0.12372 Eigenvalues --- 0.13107 0.14650 0.15185 0.15496 0.15567 Eigenvalues --- 0.15875 0.15954 0.15992 0.16003 0.16013 Eigenvalues --- 0.16027 0.16054 0.16133 0.16354 0.16467 Eigenvalues --- 0.17521 0.19689 0.19918 0.21701 0.21898 Eigenvalues --- 0.22151 0.22650 0.22826 0.23191 0.23733 Eigenvalues --- 0.24158 0.24399 0.24455 0.24962 0.25071 Eigenvalues --- 0.25203 0.25511 0.25845 0.26635 0.27359 Eigenvalues --- 0.28355 0.28800 0.29797 0.31672 0.32110 Eigenvalues --- 0.32476 0.33051 0.33695 0.34351 0.34509 Eigenvalues --- 0.34589 0.34691 0.34784 0.35088 0.35350 Eigenvalues --- 0.35406 0.35504 0.35551 0.35578 0.35666 Eigenvalues --- 0.35718 0.35773 0.36040 0.36064 0.36467 Eigenvalues --- 0.36879 0.39704 0.41543 0.42164 0.42679 Eigenvalues --- 0.43186 0.43784 0.45113 0.45927 0.46310 Eigenvalues --- 0.46654 0.47054 0.47265 0.47832 0.47905 Eigenvalues --- 0.48744 0.49066 0.49882 0.50897 0.51550 Eigenvalues --- 0.52992 0.53717 0.55330 0.55764 0.61044 Eigenvalues --- 0.64588 0.68026 1.28266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.32523446D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88735548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 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1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 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2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10135 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 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0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.777799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710369 2.595241 2 9 0 -3.549830 -0.978249 1.772324 3 9 0 -6.993190 -0.951975 -1.392025 4 8 0 -0.814880 0.230094 -1.271352 5 7 0 -2.110089 2.017341 0.699241 6 7 0 1.553246 -1.056723 0.251085 7 7 0 -1.842806 2.724434 -0.423180 8 7 0 -3.649903 3.570797 0.627764 9 7 0 8.624530 1.004056 -1.667003 10 6 0 -1.512280 -0.225106 -0.138771 11 6 0 -0.879977 -1.585531 0.283918 12 6 0 -1.358417 0.815093 0.998554 13 6 0 -2.998292 -0.432520 -0.467529 14 6 0 -0.817008 -2.562801 -0.894356 15 6 0 0.486857 -1.414918 0.895927 16 6 0 -3.943198 -0.794316 0.490850 17 6 0 -3.470599 -0.256771 -1.768119 18 6 0 2.655280 -0.988004 1.077169 19 6 0 -5.286951 -0.974738 0.214109 20 6 0 -4.810340 -0.427843 -2.099007 21 6 0 -3.193760 2.528153 1.301901 22 6 0 2.412467 -1.306167 2.384743 23 6 0 -5.696820 -0.783842 -1.096137 24 6 0 3.949627 -0.574731 0.501320 25 6 0 -2.793032 3.643550 -0.419541 26 6 0 5.148104 -0.723095 1.210052 27 6 0 3.983982 -0.018787 -0.783152 28 6 0 6.352216 -0.316772 0.658008 29 6 0 5.183018 0.389002 -1.346160 30 6 0 6.372911 0.242786 -0.624788 31 6 0 7.618185 0.663631 -1.201712 32 1 0 -1.534005 -2.002968 1.054624 33 1 0 -0.303011 1.077049 1.095202 34 1 0 -1.721721 0.427223 1.949159 35 1 0 -0.154820 -2.176450 -1.669815 36 1 0 -1.811705 -2.712810 -1.320771 37 1 0 -0.436266 -3.529576 -0.556760 38 1 0 -1.005254 1.178558 -1.369894 39 1 0 -2.756055 0.014989 -2.535251 40 1 0 -5.984592 -1.252073 0.993855 41 1 0 -5.164906 -0.289020 -3.112964 42 1 0 -3.601828 2.117705 2.214138 43 1 0 3.096820 -1.312821 3.220003 44 1 0 -2.862552 4.390565 -1.196874 45 1 0 5.149712 -1.170873 2.197688 46 1 0 3.056698 0.090658 -1.332915 47 1 0 7.276189 -0.436263 1.212143 48 1 0 5.201987 0.821243 -2.340167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446273 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603199 4.266615 6.291531 0.000000 5 N 5.071069 3.492551 6.085631 2.958894 0.000000 6 N 2.560267 5.325571 8.703583 3.095437 4.803201 7 N 5.961693 4.630769 6.401648 2.828031 1.353237 8 N 7.154719 4.691891 5.976000 4.775384 2.188460 9 N 9.349833 12.805215 15.742136 9.479346 11.038926 10 C 3.851538 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116450 6.370365 2.391568 3.829668 12 C 3.661417 2.935486 6.370876 2.406270 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922260 4.134041 6.402160 2.818226 5.018895 15 C 1.745966 4.153745 7.835825 3.016237 4.308505 16 C 5.231397 1.353050 3.587831 3.733784 3.362904 17 C 6.247534 3.614076 3.610181 2.745297 3.620834 18 C 2.535069 6.243935 9.959478 4.363637 5.646563 19 C 6.538396 2.333588 2.343382 4.863911 4.390938 20 C 7.394974 4.108410 2.353587 4.132989 4.593525 21 C 5.937429 3.555690 5.814137 4.190677 1.341071 22 C 1.716224 6.002630 10.141785 5.113013 5.860045 23 C 7.493168 3.588235 1.340296 4.989199 4.892305 24 C 3.982660 7.617094 11.111809 5.146906 6.593797 25 C 7.096631 5.170884 6.301262 4.036131 2.088694 26 C 4.708262 8.719822 12.419106 6.528638 7.775106 27 C 4.968187 8.013073 11.033579 4.830047 6.594013 28 C 6.082093 9.986479 13.516878 7.442363 8.778405 29 C 6.286816 9.373203 12.249912 6.000469 7.747552 30 C 6.761083 10.280946 13.441308 7.216824 8.767177 31 C 8.192487 11.673269 14.701656 8.444489 10.004273 32 H 2.777002 2.372486 6.073992 3.303615 4.076893 33 H 3.338451 3.901868 7.420360 2.565136 2.075203 34 H 3.336918 2.312704 6.391720 3.351554 2.059514 35 H 4.386446 4.980973 6.952684 2.527035 5.198402 36 H 4.789852 3.949306 5.472971 3.107538 5.152069 37 H 3.830215 4.650611 7.094712 3.845661 5.928533 38 H 5.213132 4.582599 6.355709 0.972386 2.491092 39 H 6.453400 4.491303 4.493918 2.326343 3.858578 40 H 6.945147 2.570809 2.607633 5.835572 5.078153 41 H 8.347631 5.191295 2.596875 4.752235 5.402233 42 H 5.814313 3.127752 5.824833 4.845492 2.128443 43 H 2.453391 6.810703 11.099970 6.152582 6.675037 44 H 8.044183 6.173544 6.755960 4.637675 3.129481 45 H 4.442692 8.712065 12.664282 7.040832 8.069372 46 H 4.894771 7.377755 10.104000 3.874577 5.876858 47 H 6.784171 10.854043 14.514229 8.489828 9.715218 48 H 7.107574 9.835906 12.359839 6.139585 8.008440 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973419 2.255307 0.000000 9 N 7.611105 10.680446 12.748168 0.000000 10 C 3.200160 2.981597 4.423333 10.324788 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541213 2.429310 3.603095 10.334415 1.548933 13 C 4.650003 3.362064 4.201286 11.772530 1.536012 14 C 3.032888 5.406397 6.925544 10.122356 2.553259 15 C 1.296654 4.929667 6.483984 8.868019 2.546135 16 C 5.507925 4.198654 4.377096 12.877820 2.574836 17 C 5.473219 3.653239 4.519146 12.161087 2.547703 18 C 1.378992 6.022128 7.793584 6.865182 4.407843 19 C 6.840788 5.094325 4.849012 14.176865 3.864532 20 C 6.812756 4.642360 4.977049 13.517865 3.841982 21 C 6.040664 2.199888 1.322736 12.280441 3.533177 22 C 2.313651 6.499040 7.976469 7.768108 4.789619 23 C 7.379223 5.254931 5.111222 14.443806 4.328870 24 C 2.457148 6.729894 8.657611 5.389704 5.510388 25 C 6.436804 1.322013 1.355127 11.784898 4.084808 26 C 3.735496 7.964027 9.807216 4.831774 6.813812 27 C 2.838210 6.450295 8.552893 4.833434 5.537751 28 C 4.872702 8.807741 10.731099 3.509084 7.905287 29 C 4.220966 7.461122 9.593783 3.510732 6.830954 30 C 5.068042 8.584710 10.634911 2.595290 7.913999 31 C 6.469445 9.714081 11.780000 1.159790 9.234993 32 H 3.327488 4.962620 5.977130 10.938248 2.141368 33 H 2.951475 2.718516 4.199876 9.345377 2.163476 34 H 3.976300 3.304517 3.917400 10.975166 2.197464 35 H 2.803771 5.331235 7.108116 9.337698 2.827462 36 H 4.066479 5.510923 6.830774 11.083770 2.770461 37 H 3.275023 6.411618 7.883263 10.192373 3.500292 38 H 3.764302 1.996872 4.087495 9.635946 1.934686 39 H 5.242357 3.554709 4.842251 11.456431 2.710672 40 H 7.576864 5.913965 5.370742 15.019877 4.726423 41 H 7.552467 5.229932 5.584485 13.925207 4.710795 42 H 6.364382 3.227650 2.151829 12.875841 3.923156 43 H 3.355993 7.346572 8.722826 7.733454 5.805884 44 H 7.160223 2.101065 2.149709 11.985095 4.924148 45 H 4.091071 8.422451 10.118365 5.633871 7.122897 46 H 2.466962 5.636447 7.806031 5.652138 4.732995 47 H 5.836153 9.788788 11.652360 3.490275 8.894197 48 H 4.853313 7.544938 9.732657 3.492903 7.142995 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896294 3.869158 2.494557 0.000000 16 C 3.170515 3.086916 1.393641 3.849597 4.491617 17 C 3.561991 3.642072 1.394810 3.622537 4.909165 18 C 3.672101 4.400808 5.887065 4.292282 2.217468 19 C 4.449647 4.387736 2.448794 4.871450 5.830566 20 C 4.739866 4.801619 2.438290 4.685716 6.164759 21 C 4.828279 2.528849 3.454660 6.032438 5.409212 22 C 3.915571 4.543218 6.178594 4.770862 2.436467 23 C 5.074371 5.076029 2.792961 5.197882 6.527208 24 C 4.939033 5.509463 7.016585 5.349873 3.585025 25 C 5.612302 3.474088 4.081517 6.530614 6.170595 26 C 6.159486 6.689213 8.322408 6.587535 4.722765 27 C 5.220289 5.693072 7.001638 5.434508 4.122908 28 C 7.352163 7.800703 9.418717 7.671522 5.972015 29 C 6.581477 6.962012 8.269263 6.702058 5.507722 30 C 7.534778 7.920620 9.396819 7.722624 6.301284 31 C 8.915413 9.243566 10.698138 9.036417 7.718568 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621737 34 H 2.744584 1.089074 2.865166 4.224255 3.062777 35 H 2.166128 4.185471 3.545718 1.090457 2.752219 36 H 2.171153 4.246274 2.708456 1.092591 3.446979 37 H 2.164008 4.705902 4.020409 1.092515 2.726579 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745537 3.883470 2.129417 3.619039 4.932961 40 H 5.164523 5.067020 3.424222 5.655729 6.474239 41 H 5.619641 5.710780 3.422446 5.384841 7.020063 42 H 4.984795 2.864844 3.749565 6.270972 5.561875 43 H 4.950746 5.414055 7.177968 5.814504 3.496235 44 H 6.468159 4.457166 4.879807 7.254314 7.021538 45 H 6.339685 6.909250 8.604564 6.862940 4.847304 46 H 4.573966 5.045176 6.138852 4.715801 3.720024 47 H 8.288876 8.727425 10.410873 8.628983 6.866789 48 H 7.047600 7.361114 8.504309 7.054816 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793877 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501179 4.154211 6.828261 4.223148 4.787214 22 C 6.651563 7.277221 1.367456 8.006405 8.546602 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895885 7.766029 1.475713 9.249695 9.138944 25 C 4.674008 4.182137 7.305857 5.286750 4.844211 26 C 9.119983 9.130662 2.510379 10.485494 10.497983 27 C 8.066269 7.523135 2.483068 9.373290 8.901623 28 C 10.307838 10.118171 3.780686 11.666198 11.498527 29 C 9.384170 8.687931 3.762728 10.673072 10.054910 30 C 10.427959 9.922270 4.269927 11.753233 11.299919 31 C 11.775226 11.141323 5.705403 13.085539 12.508585 32 H 2.753705 3.842847 4.310542 3.980995 4.812564 33 H 4.137416 4.473399 3.607805 5.461302 5.725704 34 H 2.924684 4.164682 4.682027 4.205562 5.163173 35 H 4.574994 3.832651 4.105483 5.597503 4.991563 36 H 3.392028 2.997362 5.355281 4.177809 3.849486 37 H 4.569212 4.624480 4.322843 5.536296 5.579587 38 H 3.998264 2.880395 4.907303 5.047641 4.194140 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865138 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400900 4.638290 7.077396 4.050056 5.152041 43 H 7.568288 8.314301 2.211832 8.912762 9.570697 44 H 5.558705 4.721629 8.034099 6.054343 5.274920 45 H 9.259379 9.532731 2.740656 10.625300 10.872733 46 H 7.287512 6.551008 2.670797 8.552475 7.921239 47 H 11.248249 11.153817 4.655689 12.614219 12.531878 48 H 9.708712 8.758030 4.630041 10.943842 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794289 8.840242 0.000000 24 C 7.829227 2.538728 9.780058 0.000000 25 C 2.089990 7.711091 5.337750 8.006581 0.000000 26 C 8.953533 3.033740 11.087586 1.400236 9.207867 27 C 7.896476 3.763319 9.716028 1.400044 7.711864 28 C 9.981677 4.413858 12.185009 2.421472 10.024013 29 C 9.042046 4.946634 10.945727 2.421408 8.664184 30 C 10.022786 5.209765 12.122481 2.794416 9.778643 31 C 11.253563 6.621350 13.393868 4.229915 10.857493 32 H 4.831873 4.222486 4.841598 5.693525 5.970049 33 H 3.241120 3.836203 6.112125 4.600652 3.883502 34 H 2.645704 4.503985 5.151885 5.938379 4.135603 35 H 6.340311 4.877273 5.743015 4.911804 6.511202 36 H 6.021311 5.792504 4.343443 6.409707 6.494501 37 H 6.910461 4.659535 5.958473 5.393209 7.551617 38 H 3.708026 5.652607 5.092814 5.579095 3.189908 39 H 4.607745 7.257094 3.370057 7.384762 4.200482 40 H 4.708900 8.511644 2.161046 9.969458 6.012559 41 H 5.595794 9.416791 2.143682 9.809148 5.324042 42 H 1.080353 6.922698 4.875027 8.198014 3.149384 43 H 7.616010 1.079835 9.810046 2.943347 8.514826 44 H 3.134032 8.550237 5.900654 8.599058 1.080329 45 H 9.170538 2.746964 11.342237 2.161771 9.649651 46 H 7.207764 4.023324 8.800278 2.145806 6.904827 47 H 10.881896 5.078142 13.181348 3.404476 10.986196 48 H 9.309499 5.884902 11.086384 3.404585 8.693363 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805352 6.145126 8.074221 7.523542 8.389467 33 H 5.741808 4.807013 6.813657 6.044019 6.944227 34 H 7.004570 6.341885 8.210303 7.650883 8.496017 35 H 6.207002 4.750933 7.156723 5.931173 7.039607 36 H 7.668309 6.413796 8.735340 7.651668 8.729713 37 H 6.494855 5.649379 7.607973 6.895996 7.784615 38 H 6.938027 5.164337 7.776938 6.238482 7.474501 39 H 8.777687 6.964129 9.657514 8.036336 9.329512 40 H 11.147353 10.200550 12.376769 11.527545 12.552390 41 H 11.190847 9.444744 12.118791 10.519545 11.815035 42 H 9.254169 8.431658 10.364903 9.635229 10.538987 43 H 2.931798 4.299632 4.260697 5.300780 5.285366 44 H 9.803745 8.154053 10.512448 8.986989 10.140273 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257849 3.317153 0.000000 34 H 9.859905 2.596394 1.778836 0.000000 35 H 8.288836 3.058564 4.272299 4.725597 0.000000 36 H 10.016854 2.494693 4.740899 4.534353 1.776170 37 H 9.103468 2.476312 4.895685 4.856777 1.774556 38 H 8.640436 4.034845 2.565180 3.477635 3.474085 39 H 10.479691 4.295667 4.508391 4.620576 3.509674 40 H 13.911362 4.513896 6.141290 4.680247 6.475789 41 H 12.960241 5.787041 6.573647 6.163896 5.544910 42 H 11.818251 4.753979 3.635544 2.542193 6.738451 43 H 6.625758 5.158461 4.667452 5.278365 5.935431 44 H 11.123664 6.907355 4.773285 5.187206 7.119071 45 H 4.584178 6.831622 6.000068 7.059198 6.641297 46 H 4.599204 5.581950 4.261028 5.806770 3.945520 47 H 2.674588 8.949799 7.729687 9.069245 8.158053 48 H 2.675619 8.054462 6.494012 8.154220 6.175024 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811596 0.000000 39 H 3.131717 4.675445 2.403592 0.000000 40 H 4.990414 6.194784 6.024042 4.948079 0.000000 41 H 4.508955 6.276576 4.742867 2.495744 4.297129 42 H 6.247720 7.042048 4.524321 5.262456 4.303726 43 H 6.831707 5.626779 6.640869 8.315178 9.350480 44 H 7.181753 8.308143 3.714362 4.576927 6.810712 45 H 7.951003 6.659851 7.492067 9.290217 11.199488 46 H 5.617911 5.090118 4.205276 5.936281 9.431951 47 H 9.705058 8.495856 8.823653 10.718793 13.287645 48 H 7.919632 7.341666 6.292769 8.001158 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050913 0.000000 43 H 10.459960 7.592902 0.000000 44 H 5.556146 4.165024 9.356898 0.000000 45 H 11.634949 9.349036 2.297748 10.327102 0.000000 46 H 8.420659 7.811944 4.764496 7.317460 4.293871 47 H 13.172285 11.218646 4.718790 11.484585 2.456187 48 H 10.454777 9.996483 6.316759 8.892917 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7633252525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7211811841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000443 -0.000002615 -0.000001760 2 9 0.000000209 -0.000001848 -0.000000415 3 9 -0.000000173 0.000001443 0.000000095 4 8 -0.000000319 0.000001318 0.000000539 5 7 0.000000128 -0.000000820 0.000002608 6 7 0.000000094 -0.000000436 -0.000001284 7 7 -0.000000396 0.000000387 0.000003420 8 7 -0.000000016 -0.000000652 0.000004080 9 7 -0.000000220 0.000001572 -0.000000136 10 6 -0.000000064 0.000000093 0.000000131 11 6 0.000000024 -0.000000301 -0.000001463 12 6 0.000000088 -0.000000905 0.000001176 13 6 -0.000000024 0.000000547 0.000000033 14 6 -0.000000092 0.000000995 -0.000002328 15 6 -0.000000010 -0.000000961 -0.000001412 16 6 0.000000072 -0.000000455 -0.000000288 17 6 -0.000000129 0.000001787 0.000000491 18 6 0.000000217 -0.000001026 -0.000001191 19 6 0.000000082 -0.000000233 -0.000000118 20 6 -0.000000259 0.000002153 0.000000323 21 6 0.000000506 -0.000001621 0.000003198 22 6 0.000000286 -0.000002535 -0.000001627 23 6 -0.000000230 0.000001096 0.000000092 24 6 0.000000031 -0.000000586 -0.000001108 25 6 0.000000181 0.000000814 0.000003835 26 6 0.000000046 -0.000001234 -0.000001370 27 6 -0.000000092 0.000000594 -0.000000289 28 6 0.000000162 -0.000000764 -0.000001173 29 6 -0.000000165 0.000001348 -0.000000283 30 6 -0.000000157 0.000000532 -0.000000536 31 6 -0.000000009 0.000001231 -0.000000247 32 1 0.000000141 -0.000001140 -0.000001752 33 1 0.000000127 -0.000001150 0.000001237 34 1 0.000000337 -0.000002006 0.000000705 35 1 -0.000000254 0.000001693 -0.000002116 36 1 -0.000000206 0.000001320 -0.000002447 37 1 -0.000000070 0.000000529 -0.000003445 38 1 -0.000000162 0.000001324 0.000001404 39 1 -0.000000365 0.000002607 0.000000475 40 1 0.000000117 -0.000001006 -0.000000394 41 1 -0.000000431 0.000003198 0.000000520 42 1 0.000000357 -0.000002336 0.000002751 43 1 0.000000392 -0.000003336 -0.000001672 44 1 -0.000000142 0.000001291 0.000004925 45 1 0.000000308 -0.000002285 -0.000001810 46 1 -0.000000238 0.000001362 -0.000000223 47 1 0.000000164 -0.000001318 -0.000001399 48 1 -0.000000291 0.000002332 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001368 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 0.000000081 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 95 101 102 120 144 162 163 181 DE= 1.82D-12 DEPred=-2.78D-11 R=-6.55D-02 Trust test=-6.55D-02 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00274 0.00289 0.00415 0.00519 Eigenvalues --- 0.00662 0.00998 0.01116 0.01512 0.01611 Eigenvalues --- 0.01746 0.01802 0.01884 0.02047 0.02098 Eigenvalues --- 0.02141 0.02151 0.02181 0.02191 0.02192 Eigenvalues --- 0.02208 0.02217 0.02234 0.02263 0.02274 Eigenvalues --- 0.02281 0.02294 0.02329 0.02375 0.02491 Eigenvalues --- 0.02534 0.02763 0.02896 0.03907 0.04458 Eigenvalues --- 0.04987 0.05274 0.05555 0.05615 0.05619 Eigenvalues --- 0.05680 0.05906 0.06553 0.06703 0.07263 Eigenvalues --- 0.08093 0.08298 0.08479 0.09273 0.12286 Eigenvalues --- 0.13247 0.14768 0.14948 0.15492 0.15632 Eigenvalues --- 0.15881 0.15967 0.15992 0.16003 0.16012 Eigenvalues --- 0.16034 0.16051 0.16144 0.16326 0.16466 Eigenvalues --- 0.17543 0.19741 0.20358 0.21617 0.21855 Eigenvalues --- 0.22310 0.22716 0.22976 0.23221 0.23729 Eigenvalues --- 0.24100 0.24370 0.24556 0.24965 0.25043 Eigenvalues --- 0.25255 0.25509 0.25861 0.26631 0.27372 Eigenvalues --- 0.28387 0.29125 0.30117 0.31667 0.32167 Eigenvalues --- 0.32589 0.33624 0.33829 0.34447 0.34514 Eigenvalues --- 0.34575 0.34708 0.34876 0.35130 0.35328 Eigenvalues --- 0.35419 0.35503 0.35565 0.35595 0.35674 Eigenvalues --- 0.35722 0.35814 0.36050 0.36079 0.36528 Eigenvalues --- 0.37537 0.39639 0.41853 0.42135 0.42636 Eigenvalues --- 0.43238 0.43771 0.44962 0.45978 0.46472 Eigenvalues --- 0.46641 0.47089 0.47298 0.47883 0.47897 Eigenvalues --- 0.49056 0.49393 0.50128 0.50876 0.51516 Eigenvalues --- 0.52960 0.53761 0.55226 0.55814 0.61459 Eigenvalues --- 0.64559 0.68519 1.28254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.74962779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98143645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.13020 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D106 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00001 -0.00001 -3.14110 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.093168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710286 2.595260 2 9 0 -3.549847 -0.978290 1.772307 3 9 0 -6.993172 -0.952020 -1.392079 4 8 0 -0.814880 0.230138 -1.271322 5 7 0 -2.110136 2.017344 0.699276 6 7 0 1.553257 -1.056702 0.251090 7 7 0 -1.842846 2.724458 -0.423131 8 7 0 -3.649969 3.570782 0.627797 9 7 0 8.624564 1.003920 -1.667064 10 6 0 -1.512287 -0.225084 -0.138754 11 6 0 -0.879966 -1.585504 0.283925 12 6 0 -1.358453 0.815103 0.998585 13 6 0 -2.998292 -0.432516 -0.467531 14 6 0 -0.816976 -2.562762 -0.894359 15 6 0 0.486864 -1.414877 0.895938 16 6 0 -3.943203 -0.794342 0.490833 17 6 0 -3.470587 -0.256754 -1.768123 18 6 0 2.655288 -0.987968 1.077177 19 6 0 -5.286949 -0.974781 0.214073 20 6 0 -4.810323 -0.427841 -2.099029 21 6 0 -3.193823 2.528134 1.301925 22 6 0 2.412469 -1.306096 2.384758 23 6 0 -5.696808 -0.783871 -1.096174 24 6 0 3.949640 -0.574723 0.501318 25 6 0 -2.793083 3.643563 -0.419494 26 6 0 5.148115 -0.723078 1.210056 27 6 0 3.984002 -0.018820 -0.783172 28 6 0 6.352233 -0.316791 0.657997 29 6 0 5.183043 0.388936 -1.346192 30 6 0 6.372935 0.242724 -0.624817 31 6 0 7.618215 0.663530 -1.201758 32 1 0 -1.533991 -2.002959 1.054624 33 1 0 -0.303051 1.077073 1.095251 34 1 0 -1.721765 0.427217 1.949180 35 1 0 -0.154791 -2.176392 -1.669811 36 1 0 -1.811668 -2.712784 -1.320780 37 1 0 -0.436218 -3.529533 -0.556771 38 1 0 -1.005267 1.178600 -1.369856 39 1 0 -2.756040 0.015029 -2.535243 40 1 0 -5.984596 -1.252141 0.993806 41 1 0 -5.164880 -0.289008 -3.112988 42 1 0 -3.601901 2.117668 2.214149 43 1 0 3.096820 -1.312732 3.220021 44 1 0 -2.862598 4.390589 -1.196817 45 1 0 5.149718 -1.170824 2.197706 46 1 0 3.056719 0.090620 -1.332937 47 1 0 7.276205 -0.436277 1.212135 48 1 0 5.202018 0.821145 -2.340213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749415 4.676592 0.000000 4 O 4.603173 4.266617 6.291532 0.000000 5 N 5.071032 3.492562 6.085633 2.958893 0.000000 6 N 2.560267 5.325591 8.703586 3.095444 4.803237 7 N 5.961652 4.630783 6.401657 2.828034 1.353237 8 N 7.154684 4.691906 5.976006 4.775383 2.188461 9 N 9.349836 12.805261 15.742141 9.479370 11.039039 10 C 3.851519 2.893289 5.669159 1.405815 2.467429 11 C 2.835542 3.116449 6.370367 2.391566 3.829668 12 C 3.661383 2.935492 6.370876 2.406270 1.449137 13 C 5.012188 2.370434 4.133248 2.419190 2.855184 14 C 3.922276 4.134035 6.402157 2.818226 5.018895 15 C 1.745966 4.153753 7.835828 3.016228 4.308507 16 C 5.231397 1.353049 3.587831 3.733785 3.362910 17 C 6.247527 3.614076 3.610180 2.745297 3.620830 18 C 2.535068 6.243957 9.959483 4.363634 5.646590 19 C 6.538401 2.333588 2.343382 4.863912 4.390943 20 C 7.394973 4.108410 2.353587 4.132989 4.593522 21 C 5.937398 3.555703 5.814136 4.190675 1.341071 22 C 1.716225 6.002646 10.141792 5.112995 5.860040 23 C 7.493171 3.588235 1.340296 4.989200 4.892307 24 C 3.982660 7.617124 11.111815 5.146912 6.593852 25 C 7.096592 5.170900 6.301274 4.036133 2.088696 26 C 4.708264 8.719850 12.419113 6.528642 7.775154 27 C 4.968187 8.013110 11.033584 4.830066 6.594099 28 C 6.082094 9.986513 13.516884 7.442373 8.778473 29 C 6.286817 9.373244 12.249917 6.000492 7.747652 30 C 6.761085 10.280986 13.441314 7.216842 8.767269 31 C 8.192489 11.673313 14.701661 8.444511 10.004377 32 H 2.777008 2.372487 6.074001 3.303615 4.076893 33 H 3.338401 3.901872 7.420360 2.565139 2.075202 34 H 3.336893 2.312707 6.391716 3.351554 2.059514 35 H 4.386457 4.980967 6.952674 2.527033 5.198401 36 H 4.789867 3.949294 5.472966 3.107543 5.152070 37 H 3.830244 4.650605 7.094713 3.845659 5.928533 38 H 5.213100 4.582603 6.355709 0.972386 2.491091 39 H 6.453390 4.491303 4.493917 2.326343 3.858571 40 H 6.945156 2.570809 2.607632 5.835573 5.078161 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814289 3.127761 5.824825 4.845489 2.128443 43 H 2.453391 6.810719 11.099978 6.152561 6.675025 44 H 8.044142 6.173562 6.755978 4.637678 3.129482 45 H 4.442693 8.712087 12.664288 7.040829 8.069399 46 H 4.894770 7.377793 10.104004 3.874602 5.876951 47 H 6.784174 10.854076 14.514235 8.489836 9.715281 48 H 7.107575 9.835950 12.359843 6.139615 8.008557 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973455 2.255306 0.000000 9 N 7.611102 10.680557 12.748307 0.000000 10 C 3.200176 2.981601 4.423334 10.324821 0.000000 11 C 2.490238 4.472454 5.863314 10.042289 1.558598 12 C 3.541251 2.429311 3.603095 10.334503 1.548933 13 C 4.650013 3.362070 4.201288 11.772553 1.536013 14 C 3.032865 5.406400 6.925545 10.122301 2.553259 15 C 1.296654 4.929665 6.483987 8.868017 2.546134 16 C 5.507938 4.198665 4.377106 12.877850 2.574837 17 C 5.473222 3.653242 4.519142 12.161094 2.547703 18 C 1.378991 6.022146 7.793613 6.865182 4.407852 19 C 6.840797 5.094336 4.849023 14.176888 3.864532 20 C 6.812758 4.642364 4.977046 13.517867 3.841982 21 C 6.040702 2.199887 1.322737 12.280570 3.533176 22 C 2.313651 6.499024 7.976466 7.768112 4.789614 23 C 7.379228 5.254939 5.111226 14.443816 4.328870 24 C 2.457147 6.729940 8.657670 5.389704 5.510407 25 C 6.436836 1.322013 1.355127 11.785025 4.084812 26 C 3.735495 7.964066 9.807270 4.831774 6.813827 27 C 2.838207 6.450377 8.552987 4.833433 5.537780 28 C 4.872701 8.807801 10.731178 3.509085 7.905308 29 C 4.220963 7.461221 9.593898 3.510731 6.830986 30 C 5.068039 8.584797 10.635018 2.595290 7.914027 31 C 6.469442 9.714183 11.780125 1.159790 9.235024 32 H 3.327486 4.962623 5.977135 10.938242 2.141369 33 H 2.951522 2.718517 4.199876 9.345483 2.163477 34 H 3.976341 3.304518 3.917401 10.975260 2.197463 35 H 2.803746 5.331235 7.108113 9.337637 2.827460 36 H 4.066461 5.510930 6.830776 11.083715 2.770463 37 H 3.274987 6.411620 7.883265 10.192288 3.500291 38 H 3.764318 1.996874 4.087493 9.636000 1.934686 39 H 5.242357 3.554708 4.842242 11.456430 2.710671 40 H 7.576876 5.913979 5.370757 15.019906 4.726424 41 H 7.552466 5.229934 5.584478 13.925197 4.710795 42 H 6.364423 3.227649 2.151828 12.875973 3.923153 43 H 3.355993 7.346548 8.722814 7.733462 5.805877 44 H 7.160251 2.101066 2.149709 11.985222 4.924153 45 H 4.091072 8.422468 10.118396 5.633872 7.122905 46 H 2.466960 5.636540 7.806130 5.652137 4.733029 47 H 5.836152 9.788842 11.652435 3.490276 8.894217 48 H 4.853310 7.545058 9.732793 3.492901 7.143032 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896298 3.869160 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849592 4.491622 17 C 3.561993 3.642069 1.394810 3.622539 4.909165 18 C 3.672100 4.400836 5.887073 4.292266 2.217467 19 C 4.449648 4.387737 2.448793 4.871444 5.830570 20 C 4.739869 4.801617 2.438290 4.685716 6.164760 21 C 4.828279 2.528849 3.454657 6.032436 5.409217 22 C 3.915571 4.543216 6.178595 4.770863 2.436467 23 C 5.074373 5.076028 2.792961 5.197879 6.527211 24 C 4.939032 5.509513 7.016598 5.349845 3.585024 25 C 5.612305 3.474090 4.081524 6.530618 6.170595 26 C 6.159485 6.689256 8.322420 6.587511 4.722765 27 C 5.220285 5.693146 7.001657 5.434463 4.122907 28 C 7.352160 7.800760 9.418733 7.671489 5.972014 29 C 6.581472 6.962095 8.269285 6.702007 5.507720 30 C 7.534773 7.920695 9.396839 7.722579 6.301283 31 C 8.915407 9.243649 10.698160 9.036365 7.718566 32 H 1.093615 2.824081 2.632001 2.150819 2.110658 33 H 2.842604 1.091717 3.462004 4.179840 2.621737 34 H 2.744585 1.089074 2.865162 4.224254 3.062788 35 H 2.166128 4.185472 3.545713 1.090457 2.752216 36 H 2.171153 4.246275 2.708456 1.092590 3.446977 37 H 2.164007 4.705901 4.020410 1.092515 2.726576 38 H 3.223501 2.422062 2.716990 3.776154 3.753186 39 H 3.745540 3.883466 2.129416 3.619044 4.932957 40 H 5.164524 5.067023 3.424223 5.655722 6.474246 41 H 5.619644 5.710777 3.422446 5.384844 7.020063 42 H 4.984795 2.864844 3.749559 6.270969 5.561884 43 H 4.950746 5.414048 7.177967 5.814507 3.496235 44 H 6.468162 4.457168 4.879817 7.254319 7.021536 45 H 6.339685 6.909275 8.604572 6.862929 4.847305 46 H 4.573962 5.045257 6.138873 4.715750 3.720022 47 H 8.288873 8.727478 10.410888 8.628953 6.866788 48 H 7.047594 7.361208 8.504333 7.054757 6.140451 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793877 0.000000 19 C 1.383766 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132489 2.424203 0.000000 21 C 3.501184 4.154202 6.828293 4.223152 4.787206 22 C 6.651572 7.277218 1.367456 8.006415 8.546601 23 C 2.365129 2.384413 8.632649 1.386066 1.385038 24 C 7.895904 7.766031 1.475714 9.249710 9.138946 25 C 4.674021 4.182140 7.305878 5.286765 4.844216 26 C 9.120001 9.130665 2.510380 10.485509 10.497985 27 C 8.066294 7.523141 2.483068 9.373308 8.901625 28 C 10.307861 10.118175 3.780686 11.666215 11.498529 29 C 9.384198 8.687938 3.762728 10.673092 10.054912 30 C 10.427986 9.922276 4.269928 11.753254 11.299921 31 C 11.775255 11.141330 5.705404 13.085561 12.508587 32 H 2.753710 3.842856 4.310542 3.981002 4.812575 33 H 4.137417 4.473399 3.607837 5.461302 5.725704 34 H 2.924682 4.164677 4.682065 4.205560 5.163168 35 H 4.574987 3.832647 4.105464 5.597494 4.991557 36 H 3.392021 2.997368 5.355267 4.177800 3.849489 37 H 4.569210 4.624484 4.322818 5.536294 5.579591 38 H 3.998266 2.880393 4.907306 5.047642 4.194138 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083097 42 H 3.400898 4.638278 7.077436 4.050054 5.152029 43 H 7.568296 8.314295 2.211832 8.912773 9.570696 44 H 5.558721 4.721636 8.034114 6.054361 5.274930 45 H 9.259393 9.532732 2.740657 10.625312 10.872735 46 H 7.287537 6.551014 2.670796 8.552493 7.921240 47 H 11.248271 11.153821 4.655690 12.614236 12.531880 48 H 9.708742 8.758038 4.630040 10.943864 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 4.794287 8.840248 0.000000 24 C 7.829288 2.538729 9.780066 0.000000 25 C 2.089990 7.711078 5.337761 8.006631 0.000000 26 C 8.953589 3.033742 11.087594 1.400236 9.207910 27 C 7.896568 3.763320 9.716036 1.400044 7.711951 28 C 9.981755 4.413861 12.185018 2.421473 10.024081 29 C 9.042156 4.946636 10.945736 2.421408 8.664292 30 C 10.022889 5.209768 12.122491 2.794416 9.778740 31 C 11.253682 6.621353 13.393878 4.229915 10.857608 32 H 4.831875 4.222490 4.841607 5.693524 5.970055 33 H 3.241120 3.836192 6.112125 4.600713 3.883502 34 H 2.645704 4.503997 5.151881 5.938435 4.135604 35 H 6.340307 4.877270 5.743007 4.911771 6.511202 36 H 6.021309 5.792505 4.343440 6.409681 6.494509 37 H 6.910460 4.659537 5.958474 5.393163 7.551620 38 H 3.708023 5.652589 5.092814 5.579116 3.189909 39 H 4.607734 7.257084 3.370056 7.384758 4.200480 40 H 4.708909 8.511660 2.161045 9.969477 6.012578 41 H 5.595784 9.416788 2.143682 9.809144 5.324044 42 H 1.080353 6.922710 4.875019 8.198080 3.149384 43 H 7.616005 1.079835 9.810052 2.943349 8.514804 44 H 3.134032 8.550218 5.900671 8.599103 1.080329 45 H 9.170572 2.746965 11.342244 2.161771 9.649671 46 H 7.207861 4.023324 8.800286 2.145806 6.904924 47 H 10.881971 5.078145 13.181357 3.404477 10.986258 48 H 9.309626 5.884904 11.086393 3.404585 8.693494 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454064 2.454858 1.435500 32 H 6.805350 6.145124 8.074218 7.523538 8.389463 33 H 5.741858 4.807107 6.813725 6.044122 6.944319 34 H 7.004622 6.341961 8.210368 7.650968 8.496097 35 H 6.206977 4.750879 7.156686 5.931113 7.039555 36 H 7.668288 6.413755 8.735308 7.651620 8.729669 37 H 6.494816 5.649311 7.607919 6.895918 7.784544 38 H 6.938042 5.164380 7.776965 6.238534 7.474544 39 H 8.777684 6.964127 9.657511 8.036336 9.329511 40 H 11.147372 10.200572 12.376792 11.527570 12.552415 41 H 11.190844 9.444738 12.118786 10.519538 11.815029 42 H 9.254232 8.431752 10.364988 9.635340 10.539094 43 H 2.931802 4.299634 4.260702 5.300783 5.285372 44 H 9.803783 8.154136 10.512511 8.987096 10.140367 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796137 0.000000 33 H 8.257949 3.317147 0.000000 34 H 9.859994 2.596391 1.778835 0.000000 35 H 8.288778 3.058564 4.272304 4.725598 0.000000 36 H 10.016803 2.494694 4.740902 4.534349 1.776170 37 H 9.103389 2.476312 4.895684 4.856777 1.774556 38 H 8.640486 4.034844 2.565184 3.477635 3.474083 39 H 10.479690 4.295675 4.508390 4.620571 3.509672 40 H 13.911389 4.513902 6.141293 4.680246 6.475780 41 H 12.960233 5.787052 6.573647 6.163891 5.544905 42 H 11.818373 4.753980 3.635544 2.542193 6.738447 43 H 6.625765 5.158465 4.667433 5.278372 5.935430 44 H 11.123778 6.907362 4.773285 5.187207 7.119072 45 H 4.584178 6.831621 6.000094 7.059233 6.641285 46 H 4.599204 5.581948 4.261132 5.806849 3.945456 47 H 2.674589 8.949796 7.729748 9.069306 8.158021 48 H 2.675618 8.054458 6.494128 8.154314 6.174954 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811594 0.000000 39 H 3.131728 4.675451 2.403587 0.000000 40 H 4.990402 6.194779 6.024045 4.948078 0.000000 41 H 4.508961 6.276582 4.742864 2.495743 4.297129 42 H 6.247714 7.042047 4.524318 5.262442 4.303729 43 H 6.831711 5.626786 6.640845 8.315166 9.350498 44 H 7.181764 8.308147 3.714364 4.576928 6.810734 45 H 7.950992 6.659830 7.492071 9.290213 11.199505 46 H 5.617866 5.090045 4.205329 5.936280 9.431973 47 H 9.705028 8.495807 8.823677 10.718790 13.287668 48 H 7.919576 7.341578 6.292833 8.001159 11.855569 41 42 43 44 45 41 H 0.000000 42 H 6.050899 0.000000 43 H 10.459956 7.592910 0.000000 44 H 5.556153 4.165024 9.356869 0.000000 45 H 11.634947 9.349079 2.297750 10.327115 0.000000 46 H 8.420652 7.812040 4.764497 7.317553 4.293871 47 H 13.172280 11.218728 4.718796 11.484643 2.456187 48 H 10.454768 9.996608 6.316763 8.893049 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616547269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195106906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3311 2998. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000556 -0.000002748 -0.000001582 2 9 0.000000383 -0.000001799 -0.000000270 3 9 -0.000000252 0.000001488 0.000000050 4 8 -0.000000372 0.000001686 0.000000498 5 7 -0.000000220 -0.000000227 0.000002203 6 7 -0.000000344 -0.000000256 -0.000001197 7 7 0.000000107 0.000000315 0.000003114 8 7 0.000000099 -0.000000740 0.000004394 9 7 -0.000000259 0.000001628 -0.000000078 10 6 -0.000000093 0.000000168 -0.000000080 11 6 0.000000197 -0.000000616 -0.000001501 12 6 -0.000000003 -0.000001058 0.000001077 13 6 0.000000109 0.000000346 0.000000585 14 6 -0.000000259 0.000001110 -0.000002114 15 6 0.000000163 -0.000001076 -0.000001708 16 6 0.000000254 -0.000000459 -0.000000582 17 6 -0.000000295 0.000001833 0.000000125 18 6 0.000000680 -0.000001144 -0.000000972 19 6 -0.000000319 -0.000000203 -0.000000361 20 6 -0.000000175 0.000002180 0.000000230 21 6 0.000000069 -0.000001254 0.000003408 22 6 0.000000152 -0.000002388 -0.000001826 23 6 -0.000000125 0.000000997 0.000000405 24 6 0.000000041 -0.000000606 -0.000001084 25 6 0.000000353 0.000000147 0.000003973 26 6 -0.000000142 -0.000001399 -0.000001434 27 6 -0.000000087 0.000000707 -0.000000095 28 6 0.000000314 -0.000000492 -0.000001496 29 6 -0.000000118 0.000001383 -0.000000404 30 6 -0.000000229 0.000000376 -0.000000285 31 6 0.000000022 0.000001222 -0.000000248 32 1 0.000000091 -0.000001126 -0.000001715 33 1 0.000000157 -0.000001124 0.000001122 34 1 0.000000279 -0.000001908 0.000000831 35 1 -0.000000282 0.000001638 -0.000002090 36 1 -0.000000311 0.000001317 -0.000002483 37 1 -0.000000063 0.000000508 -0.000003487 38 1 -0.000000077 0.000001317 0.000001403 39 1 -0.000000372 0.000002601 0.000000422 40 1 0.000000193 -0.000000958 -0.000000341 41 1 -0.000000379 0.000003178 0.000000562 42 1 0.000000372 -0.000002381 0.000002846 43 1 0.000000455 -0.000003356 -0.000001664 44 1 -0.000000192 0.000001193 0.000005007 45 1 0.000000296 -0.000002332 -0.000001801 46 1 -0.000000218 0.000001315 -0.000000295 47 1 0.000000132 -0.000001310 -0.000001361 48 1 -0.000000287 0.000002305 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005007 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000125 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 95 101 102 120 144 162 163 182 DE= 2.18D-11 DEPred=-2.09D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.00272 0.00337 0.00420 0.00527 Eigenvalues --- 0.00658 0.00999 0.01130 0.01518 0.01704 Eigenvalues --- 0.01778 0.01843 0.01882 0.02054 0.02099 Eigenvalues --- 0.02138 0.02151 0.02182 0.02192 0.02196 Eigenvalues --- 0.02213 0.02218 0.02233 0.02263 0.02274 Eigenvalues --- 0.02282 0.02311 0.02356 0.02382 0.02486 Eigenvalues --- 0.02536 0.02776 0.02914 0.03932 0.04479 Eigenvalues --- 0.04988 0.05266 0.05581 0.05615 0.05644 Eigenvalues --- 0.05680 0.05935 0.06536 0.06830 0.07220 Eigenvalues --- 0.08092 0.08271 0.08591 0.09269 0.12447 Eigenvalues --- 0.13173 0.14685 0.15142 0.15486 0.15605 Eigenvalues --- 0.15909 0.15970 0.15992 0.16003 0.16013 Eigenvalues --- 0.16043 0.16055 0.16137 0.16415 0.16541 Eigenvalues --- 0.17549 0.19758 0.20627 0.21593 0.21859 Eigenvalues --- 0.22202 0.22701 0.22795 0.23228 0.23771 Eigenvalues --- 0.24175 0.24397 0.24460 0.24969 0.25071 Eigenvalues --- 0.25209 0.25506 0.25890 0.26626 0.27336 Eigenvalues --- 0.28318 0.29542 0.30023 0.31700 0.32317 Eigenvalues --- 0.32755 0.33578 0.33807 0.34416 0.34529 Eigenvalues --- 0.34644 0.34689 0.34859 0.35130 0.35363 Eigenvalues --- 0.35503 0.35519 0.35552 0.35582 0.35668 Eigenvalues --- 0.35720 0.35845 0.36048 0.36122 0.36594 Eigenvalues --- 0.37301 0.39775 0.42092 0.42188 0.42716 Eigenvalues --- 0.43199 0.43817 0.45063 0.45928 0.46369 Eigenvalues --- 0.46670 0.47255 0.47344 0.47841 0.47928 Eigenvalues --- 0.49026 0.49464 0.49921 0.51031 0.51731 Eigenvalues --- 0.53077 0.53738 0.55330 0.55930 0.61833 Eigenvalues --- 0.64607 0.68685 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.50769617D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53364177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75215 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 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-0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.080596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710355 2.595249 2 9 0 -3.549835 -0.978248 1.772324 3 9 0 -6.993184 -0.951997 -1.392036 4 8 0 -0.814881 0.230100 -1.271346 5 7 0 -2.110099 2.017347 0.699240 6 7 0 1.553247 -1.056715 0.251090 7 7 0 -1.842812 2.724439 -0.423182 8 7 0 -3.649916 3.570798 0.627751 9 7 0 8.624534 1.004034 -1.667015 10 6 0 -1.512282 -0.225100 -0.138765 11 6 0 -0.879975 -1.585523 0.283927 12 6 0 -1.358425 0.815101 0.998558 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817004 -2.562795 -0.894345 15 6 0 0.486859 -1.414907 0.895935 16 6 0 -3.943199 -0.794319 0.490850 17 6 0 -3.470595 -0.256776 -1.768119 18 6 0 2.655283 -0.987997 1.077173 19 6 0 -5.286950 -0.974748 0.214104 20 6 0 -4.810334 -0.427854 -2.099011 21 6 0 -3.193774 2.528157 1.301892 22 6 0 2.412471 -1.306157 2.384748 23 6 0 -5.696816 -0.783857 -1.096144 24 6 0 3.949630 -0.574729 0.501321 25 6 0 -2.793040 3.643553 -0.419550 26 6 0 5.148112 -0.723131 1.210037 27 6 0 3.983980 -0.018753 -0.783137 28 6 0 6.352225 -0.316814 0.657989 29 6 0 5.183016 0.389032 -1.346147 30 6 0 6.372915 0.242777 -0.624792 31 6 0 7.618190 0.663616 -1.201720 32 1 0 -1.534003 -2.002961 1.054633 33 1 0 -0.303020 1.077060 1.095209 34 1 0 -1.721732 0.427233 1.949163 35 1 0 -0.154820 -2.176442 -1.669806 36 1 0 -1.811700 -2.712811 -1.320758 37 1 0 -0.436255 -3.529567 -0.556748 38 1 0 -1.005257 1.178563 -1.369890 39 1 0 -2.756050 0.014987 -2.535249 40 1 0 -5.984593 -1.252086 0.993848 41 1 0 -5.164897 -0.289035 -3.112970 42 1 0 -3.601846 2.117709 2.214127 43 1 0 3.096826 -1.312809 3.220007 44 1 0 -2.862557 4.390566 -1.196885 45 1 0 5.149723 -1.170936 2.197660 46 1 0 3.056691 0.090721 -1.332887 47 1 0 7.276202 -0.436334 1.212110 48 1 0 5.201981 0.821298 -2.340143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603198 4.266615 6.291530 0.000000 5 N 5.071074 3.492555 6.085635 2.958893 0.000000 6 N 2.560267 5.325576 8.703581 3.095437 4.803207 7 N 5.961696 4.630774 6.401655 2.828030 1.353237 8 N 7.154726 4.691896 5.976006 4.775380 2.188460 9 N 9.349833 12.805224 15.742135 9.479350 11.038945 10 C 3.851539 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661422 2.935488 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922258 4.134039 6.402153 2.818226 5.018895 15 C 1.745966 4.153748 7.835824 3.016236 4.308508 16 C 5.231402 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243942 9.959478 4.363638 5.646573 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132988 4.593527 21 C 5.937438 3.555694 5.814141 4.190674 1.341071 22 C 1.716224 6.002639 10.141788 5.113013 5.860055 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617102 11.111809 5.146907 6.593810 25 C 7.096635 5.170890 6.301271 4.036128 2.088695 26 C 4.708263 8.719835 12.419107 6.528643 7.775136 27 C 4.968185 8.013075 11.033577 4.830045 6.594007 28 C 6.082093 9.986492 13.516878 7.442368 8.778435 29 C 6.286814 9.373206 12.249910 6.000468 7.747550 30 C 6.761083 10.280955 13.441308 7.216827 8.767193 31 C 8.192487 11.673278 14.701655 8.444493 10.004290 32 H 2.777003 2.372487 6.073992 3.303615 4.076894 33 H 3.338453 3.901870 7.420361 2.565136 2.075203 34 H 3.336927 2.312706 6.391721 3.351554 2.059514 35 H 4.386446 4.980969 6.952672 2.527033 5.198399 36 H 4.789850 3.949301 5.472963 3.107542 5.152070 37 H 3.830212 4.650611 7.094708 3.845660 5.928533 38 H 5.213132 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858577 40 H 6.945154 2.570809 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402234 42 H 5.814323 3.127754 5.824834 4.845489 2.128442 43 H 2.453392 6.810713 11.099974 6.152582 6.675048 44 H 8.044187 6.173550 6.755971 4.637672 3.129481 45 H 4.442693 8.712081 12.664283 7.040838 8.069413 46 H 4.894768 7.377751 10.103997 3.874568 5.876831 47 H 6.784173 10.854059 14.514230 8.489836 9.715258 48 H 7.107572 9.835906 12.359835 6.139582 8.008426 6 7 8 9 10 6 N 0.000000 7 N 5.126889 0.000000 8 N 6.973425 2.255307 0.000000 9 N 7.611105 10.680462 12.748191 0.000000 10 C 3.200162 2.981598 4.423332 10.324794 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541221 2.429310 3.603095 10.334431 1.548933 13 C 4.650004 3.362066 4.201286 11.772534 1.536012 14 C 3.032885 5.406396 6.925542 10.122348 2.553259 15 C 1.296654 4.929668 6.483987 8.868019 2.546136 16 C 5.507927 4.198659 4.377100 12.877825 2.574836 17 C 5.473217 3.653241 4.519145 12.161086 2.547703 18 C 1.378992 6.022135 7.793596 6.865182 4.407847 19 C 6.840789 5.094331 4.849018 14.176868 3.864532 20 C 6.812754 4.642364 4.977049 13.517863 3.841982 21 C 6.040671 2.199887 1.322737 12.280463 3.533176 22 C 2.313651 6.499047 7.976482 7.768108 4.789622 23 C 7.379222 5.254937 5.111226 14.443806 4.328870 24 C 2.457148 6.729903 8.657625 5.389704 5.510393 25 C 6.436808 1.322013 1.355127 11.784916 4.084808 26 C 3.735493 7.964054 9.807251 4.831774 6.813820 27 C 2.838212 6.450285 8.552885 4.833434 5.537751 28 C 4.872700 8.807768 10.731135 3.509084 7.905295 29 C 4.220968 7.461116 9.593779 3.510732 6.830954 30 C 5.068041 8.584723 10.634930 2.595290 7.914004 31 C 6.469445 9.714097 11.780020 1.159790 9.234999 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951484 2.718516 4.199876 9.345397 2.163476 34 H 3.976310 3.304518 3.917401 10.975184 2.197464 35 H 2.803770 5.331231 7.108110 9.337692 2.827459 36 H 4.066477 5.510926 6.830774 11.083764 2.770463 37 H 3.275015 6.411617 7.883263 10.192357 3.500292 38 H 3.764304 1.996870 4.087491 9.635954 1.934687 39 H 5.242354 3.554710 4.842247 11.456429 2.710671 40 H 7.576866 5.913972 5.370749 15.019883 4.726423 41 H 7.552463 5.229936 5.584485 13.925202 4.710794 42 H 6.364391 3.227649 2.151829 12.875865 3.923154 43 H 3.355993 7.346579 8.722840 7.733454 5.805888 44 H 7.160226 2.101066 2.149709 11.985112 4.924149 45 H 4.091066 8.422488 10.118414 5.633872 7.122907 46 H 2.466969 5.636414 7.805998 5.652138 4.732989 47 H 5.836150 9.788825 11.652410 3.490275 8.894208 48 H 4.853316 7.544919 9.732637 3.492902 7.142993 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400818 5.887067 4.292278 2.217468 19 C 4.449646 4.387737 2.448794 4.871445 5.830567 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409216 22 C 3.915571 4.543227 6.178597 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527208 24 C 4.939033 5.509476 7.016588 5.349868 3.585025 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159483 6.689238 8.322413 6.587518 4.722763 27 C 5.220292 5.693070 7.001637 5.434516 4.122909 28 C 7.352160 7.800727 9.418723 7.671507 5.972013 29 C 6.581479 6.962013 8.269263 6.702063 5.507723 30 C 7.534777 7.920634 9.396822 7.722618 6.301284 31 C 8.915412 9.243581 10.698141 9.036410 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744585 1.089074 2.865165 4.224256 3.062783 35 H 2.166127 4.185471 3.545712 1.090457 2.752220 36 H 2.171153 4.246275 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745536 3.883469 2.129417 3.619037 4.932959 40 H 5.164522 5.067022 3.424223 5.655723 6.474240 41 H 5.619639 5.710780 3.422446 5.384836 7.020061 42 H 4.984795 2.864844 3.749562 6.270970 5.561880 43 H 4.950746 5.414065 7.177972 5.814501 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339679 6.909283 8.604571 6.862915 4.847300 46 H 4.573972 5.045158 6.138847 4.715822 3.720027 47 H 8.288872 8.727456 10.410880 8.628962 6.866786 48 H 7.047604 7.361107 8.504306 7.054828 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154208 6.828273 4.223152 4.787213 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249698 9.138943 25 C 4.674013 4.182138 7.305865 5.286758 4.844215 26 C 9.119990 9.130663 2.510379 10.485500 10.497982 27 C 8.066270 7.523133 2.483067 9.373290 8.901620 28 C 10.307846 10.118171 3.780685 11.666204 11.498526 29 C 9.384171 8.687929 3.762728 10.673072 10.054907 30 C 10.427964 9.922270 4.269927 11.753237 11.299917 31 C 11.775231 11.141323 5.705403 13.085543 12.508583 32 H 2.753705 3.842848 4.310542 3.980996 4.812565 33 H 4.137417 4.473399 3.607817 5.461303 5.725705 34 H 2.924685 4.164682 4.682040 4.205563 5.163173 35 H 4.574988 3.832643 4.105481 5.597495 4.991552 36 H 3.392023 2.997361 5.355278 4.177802 3.849482 37 H 4.569212 4.624478 4.322833 5.536294 5.579584 38 H 3.998264 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638285 7.077410 4.050057 5.152039 43 H 7.568295 8.314302 2.211831 8.912768 9.570699 44 H 5.558711 4.721632 8.034105 6.054352 5.274926 45 H 9.259389 9.532732 2.740655 10.625307 10.872732 46 H 7.287508 6.551003 2.670796 8.552471 7.921234 47 H 11.248259 11.153818 4.655688 12.614226 12.531878 48 H 9.708710 8.758027 4.630040 10.943840 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794292 8.840245 0.000000 24 C 7.829242 2.538728 9.780059 0.000000 25 C 2.089990 7.711100 5.337757 8.006591 0.000000 26 C 8.953567 3.033743 11.087588 1.400236 9.207897 27 C 7.896470 3.763316 9.716026 1.400044 7.711853 28 C 9.981712 4.413860 12.185011 2.421472 10.024045 29 C 9.042045 4.946631 10.945726 2.421408 8.664177 30 C 10.022805 5.209764 12.122482 2.794416 9.778657 31 C 11.253584 6.621349 13.393868 4.229915 10.857510 32 H 4.831874 4.222487 4.841598 5.693525 5.970051 33 H 3.241121 3.836212 6.112126 4.600667 3.883502 34 H 2.645704 4.503999 5.151886 5.938393 4.135604 35 H 6.340306 4.877272 5.743005 4.911800 6.511197 36 H 6.021310 5.792502 4.343437 6.409703 6.494503 37 H 6.910461 4.659527 5.958470 5.393196 7.551616 38 H 3.708023 5.652609 5.092815 5.579100 3.189905 39 H 4.607741 7.257093 3.370056 7.384759 4.200481 40 H 4.708906 8.511651 2.161045 9.969462 6.012568 41 H 5.595793 9.416790 2.143682 9.809145 5.324046 42 H 1.080353 6.922714 4.875027 8.198031 3.149385 43 H 7.616025 1.079835 9.810050 2.943346 8.514836 44 H 3.134032 8.550244 5.900664 8.599067 1.080329 45 H 9.170586 2.746969 11.342240 2.161771 9.649694 46 H 7.207737 4.023319 8.800274 2.145806 6.904792 47 H 10.881943 5.078145 13.181351 3.404476 10.986239 48 H 9.309484 5.884898 11.086381 3.404585 8.693340 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389467 33 H 5.741838 4.807011 6.813686 6.044021 6.944245 34 H 7.004598 6.341885 8.210330 7.650886 8.496033 35 H 6.206987 4.750944 7.156708 5.931180 7.039602 36 H 7.668294 6.413805 8.735326 7.651675 8.729708 37 H 6.494826 5.649384 7.607945 6.895997 7.784601 38 H 6.938040 5.164331 7.776951 6.238480 7.474509 39 H 8.777685 6.964125 9.657512 8.036333 9.329509 40 H 11.147360 10.200550 12.376777 11.527546 12.552395 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254205 8.431655 10.364940 9.635230 10.539008 43 H 2.931804 4.299626 4.260700 5.300775 5.285365 44 H 9.803774 8.154039 10.512478 8.986980 10.140286 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257868 3.317152 0.000000 34 H 9.859923 2.596395 1.778836 0.000000 35 H 8.288830 3.058563 4.272300 4.725597 0.000000 36 H 10.016849 2.494692 4.740901 4.534353 1.776170 37 H 9.103453 2.476313 4.895684 4.856779 1.774556 38 H 8.640444 4.034845 2.565181 3.477635 3.474083 39 H 10.479689 4.295669 4.508391 4.620575 3.509666 40 H 13.911367 4.513897 6.141292 4.680248 6.475781 41 H 12.960237 5.787042 6.573648 6.163896 5.544899 42 H 11.818274 4.753979 3.635544 2.542193 6.738446 43 H 6.625757 5.158462 4.667461 5.278379 5.935430 44 H 11.123679 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831616 6.000107 7.059234 6.641274 46 H 4.599205 5.581955 4.261006 5.806756 3.945547 47 H 2.674588 8.949795 7.729724 9.069279 8.158033 48 H 2.675619 8.054466 6.494004 8.154216 6.175040 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131720 4.675444 2.403591 0.000000 40 H 4.990406 6.194781 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742867 2.495743 4.297129 42 H 6.247717 7.042048 4.524317 5.262451 4.303729 43 H 6.831704 5.626771 6.640871 8.315177 9.350489 44 H 7.181756 8.308142 3.714359 4.576927 6.810722 45 H 7.950979 6.659810 7.492085 9.290215 11.199498 46 H 5.617933 5.090142 4.205257 5.936276 9.431948 47 H 9.705037 8.495820 8.823671 10.718791 13.287655 48 H 7.919647 7.341678 6.292760 8.001154 11.855541 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459961 7.592921 0.000000 44 H 5.556152 4.165025 9.356905 0.000000 45 H 11.634945 9.349086 2.297762 10.327143 0.000000 46 H 8.420655 7.811920 4.764488 7.317422 4.293870 47 H 13.172281 11.218694 4.718797 11.484628 2.456188 48 H 10.454772 9.996471 6.316753 8.892890 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627608768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206168179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000002656 -0.000001738 2 9 0.000000250 -0.000001812 -0.000000396 3 9 -0.000000181 0.000001454 0.000000105 4 8 -0.000000183 0.000001250 0.000000465 5 7 0.000000042 -0.000000717 0.000002493 6 7 0.000000035 -0.000000374 -0.000001234 7 7 -0.000000011 0.000000434 0.000003168 8 7 0.000000073 -0.000000699 0.000004299 9 7 -0.000000236 0.000001589 -0.000000076 10 6 -0.000000013 0.000000161 0.000000101 11 6 0.000000027 -0.000000296 -0.000001426 12 6 0.000000162 -0.000001057 0.000001147 13 6 -0.000000041 0.000000483 0.000000019 14 6 -0.000000131 0.000000912 -0.000002429 15 6 0.000000153 -0.000000910 -0.000001411 16 6 0.000000048 -0.000000502 -0.000000185 17 6 -0.000000231 0.000001798 0.000000333 18 6 0.000000105 -0.000001103 -0.000001315 19 6 0.000000024 -0.000000220 -0.000000163 20 6 -0.000000282 0.000002153 0.000000342 21 6 0.000000242 -0.000001354 0.000003138 22 6 0.000000305 -0.000002495 -0.000001546 23 6 -0.000000176 0.000001124 0.000000067 24 6 0.000000085 -0.000000563 -0.000001025 25 6 0.000000004 0.000000443 0.000004132 26 6 0.000000167 -0.000001290 -0.000001341 27 6 -0.000000111 0.000000732 -0.000000482 28 6 0.000000079 -0.000000763 -0.000001059 29 6 -0.000000184 0.000001311 -0.000000258 30 6 -0.000000102 0.000000574 -0.000000566 31 6 -0.000000103 0.000001192 -0.000000301 32 1 0.000000129 -0.000001095 -0.000001730 33 1 0.000000152 -0.000001143 0.000001237 34 1 0.000000297 -0.000001989 0.000000735 35 1 -0.000000252 0.000001676 -0.000002100 36 1 -0.000000193 0.000001338 -0.000002425 37 1 -0.000000095 0.000000541 -0.000003447 38 1 -0.000000173 0.000001384 0.000001431 39 1 -0.000000359 0.000002602 0.000000504 40 1 0.000000133 -0.000001011 -0.000000360 41 1 -0.000000437 0.000003202 0.000000511 42 1 0.000000338 -0.000002258 0.000002709 43 1 0.000000441 -0.000003332 -0.000001671 44 1 -0.000000130 0.000001247 0.000004959 45 1 0.000000299 -0.000002271 -0.000001818 46 1 -0.000000186 0.000001302 -0.000000243 47 1 0.000000178 -0.000001293 -0.000001353 48 1 -0.000000307 0.000002302 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000036 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 95 101 102 120 162 163 183 DE= -7.28D-12 DEPred=-3.08D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00109 0.00272 0.00313 0.00431 0.00519 Eigenvalues --- 0.00639 0.00999 0.01135 0.01514 0.01714 Eigenvalues --- 0.01798 0.01857 0.01885 0.02051 0.02097 Eigenvalues --- 0.02138 0.02152 0.02182 0.02192 0.02196 Eigenvalues --- 0.02212 0.02217 0.02233 0.02263 0.02273 Eigenvalues --- 0.02282 0.02311 0.02354 0.02391 0.02484 Eigenvalues --- 0.02538 0.02770 0.02964 0.03933 0.04462 Eigenvalues --- 0.04977 0.05267 0.05583 0.05623 0.05647 Eigenvalues --- 0.05683 0.05882 0.06544 0.06775 0.07169 Eigenvalues --- 0.08045 0.08293 0.08674 0.09272 0.12451 Eigenvalues --- 0.13013 0.14622 0.15100 0.15476 0.15636 Eigenvalues --- 0.15909 0.15963 0.15992 0.16003 0.16012 Eigenvalues --- 0.16042 0.16055 0.16136 0.16415 0.16503 Eigenvalues --- 0.17520 0.19638 0.20528 0.21509 0.21844 Eigenvalues --- 0.22165 0.22665 0.22767 0.23223 0.23763 Eigenvalues --- 0.24207 0.24349 0.24453 0.24969 0.25070 Eigenvalues --- 0.25190 0.25509 0.25898 0.26571 0.27379 Eigenvalues --- 0.28307 0.29649 0.29933 0.31647 0.32334 Eigenvalues --- 0.32751 0.33548 0.33822 0.34416 0.34528 Eigenvalues --- 0.34649 0.34696 0.34860 0.35175 0.35366 Eigenvalues --- 0.35496 0.35506 0.35532 0.35595 0.35667 Eigenvalues --- 0.35720 0.35834 0.36048 0.36122 0.36681 Eigenvalues --- 0.37383 0.39857 0.42109 0.42215 0.42727 Eigenvalues --- 0.43133 0.43824 0.45039 0.45889 0.46326 Eigenvalues --- 0.46670 0.47239 0.47320 0.47816 0.47933 Eigenvalues --- 0.49066 0.49320 0.49978 0.51017 0.51802 Eigenvalues --- 0.53101 0.53704 0.55225 0.55908 0.61758 Eigenvalues --- 0.64636 0.68839 1.28242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.87204879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46278 0.53722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.960727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710333 2.595251 2 9 0 -3.549839 -0.978265 1.772317 3 9 0 -6.993179 -0.952003 -1.392053 4 8 0 -0.814880 0.230116 -1.271336 5 7 0 -2.110112 2.017346 0.699256 6 7 0 1.553251 -1.056712 0.251088 7 7 0 -1.842825 2.724446 -0.423161 8 7 0 -3.649936 3.570791 0.627772 9 7 0 8.624546 1.003996 -1.667031 10 6 0 -1.512283 -0.225094 -0.138761 11 6 0 -0.879972 -1.585516 0.283925 12 6 0 -1.358435 0.815101 0.998569 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816996 -2.562782 -0.894352 15 6 0 0.486861 -1.414898 0.895934 16 6 0 -3.943200 -0.794327 0.490843 17 6 0 -3.470592 -0.256765 -1.768120 18 6 0 2.655285 -0.987989 1.077173 19 6 0 -5.286950 -0.974760 0.214092 20 6 0 -4.810330 -0.427846 -2.099018 21 6 0 -3.193792 2.528147 1.301908 22 6 0 2.412470 -1.306137 2.384750 23 6 0 -5.696813 -0.783860 -1.096156 24 6 0 3.949634 -0.574728 0.501319 25 6 0 -2.793057 3.643556 -0.419526 26 6 0 5.148111 -0.723100 1.210048 27 6 0 3.983990 -0.018791 -0.783156 28 6 0 6.352226 -0.316793 0.657997 29 6 0 5.183028 0.388983 -1.346170 30 6 0 6.372923 0.242758 -0.624801 31 6 0 7.618200 0.663586 -1.201733 32 1 0 -1.533999 -2.002961 1.054628 33 1 0 -0.303030 1.077064 1.095225 34 1 0 -1.721742 0.427226 1.949170 35 1 0 -0.154813 -2.176422 -1.669811 36 1 0 -1.811692 -2.712800 -1.320767 37 1 0 -0.436244 -3.529554 -0.556760 38 1 0 -1.005260 1.178578 -1.369876 39 1 0 -2.756046 0.015006 -2.535247 40 1 0 -5.984594 -1.252106 0.993831 41 1 0 -5.164890 -0.289021 -3.112976 42 1 0 -3.601864 2.117692 2.214140 43 1 0 3.096823 -1.312785 3.220010 44 1 0 -2.862575 4.390574 -1.196856 45 1 0 5.149719 -1.170873 2.197686 46 1 0 3.056705 0.090660 -1.332916 47 1 0 7.276200 -0.436290 1.212130 48 1 0 5.201998 0.821219 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603188 4.266616 6.291531 0.000000 5 N 5.071059 3.492557 6.085634 2.958893 0.000000 6 N 2.560267 5.325581 8.703583 3.095440 4.803219 7 N 5.961680 4.630775 6.401654 2.828030 1.353237 8 N 7.154711 4.691898 5.976005 4.775381 2.188461 9 N 9.349834 12.805237 15.742137 9.479358 11.038979 10 C 3.851531 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391567 3.829668 12 C 3.661407 2.935489 6.370877 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922265 4.134036 6.402152 2.818227 5.018895 15 C 1.745966 4.153750 7.835825 3.016233 4.308509 16 C 5.231400 1.353049 3.587831 3.733784 3.362908 17 C 6.247532 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243948 9.959480 4.363636 5.646580 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593525 21 C 5.937422 3.555697 5.814139 4.190675 1.341071 22 C 1.716224 6.002641 10.141789 5.113006 5.860049 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617110 11.111811 5.146909 6.593826 25 C 7.096619 5.170892 6.301269 4.036129 2.088695 26 C 4.708263 8.719839 12.419109 6.528641 7.775137 27 C 4.968186 8.013090 11.033580 4.830055 6.594049 28 C 6.082094 9.986498 13.516880 7.442369 8.778444 29 C 6.286816 9.373222 12.249913 6.000478 7.747595 30 C 6.761084 10.280966 13.441310 7.216833 8.767221 31 C 8.192488 11.673291 14.701658 8.444500 10.004322 32 H 2.777005 2.372486 6.073995 3.303615 4.076893 33 H 3.338434 3.901871 7.420361 2.565136 2.075202 34 H 3.336914 2.312707 6.391721 3.351554 2.059514 35 H 4.386452 4.980966 6.952669 2.527034 5.198400 36 H 4.789856 3.949296 5.472961 3.107545 5.152070 37 H 3.830224 4.650608 7.094708 3.845660 5.928533 38 H 5.213120 4.582601 6.355710 0.972386 2.491091 39 H 6.453396 4.491303 4.493917 2.326342 3.858575 40 H 6.945154 2.570810 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402232 42 H 5.814310 3.127757 5.824832 4.845489 2.128442 43 H 2.453391 6.810715 11.099975 6.152574 6.675039 44 H 8.044170 6.173553 6.755969 4.637673 3.129481 45 H 4.442693 8.712080 12.664285 7.040833 8.069398 46 H 4.894770 7.377770 10.104000 3.874586 5.876890 47 H 6.784172 10.854062 14.514231 8.489834 9.715257 48 H 7.107574 9.835925 12.359839 6.139597 8.008486 6 7 8 9 10 6 N 0.000000 7 N 5.126900 0.000000 8 N 6.973438 2.255307 0.000000 9 N 7.611104 10.680497 12.748234 0.000000 10 C 3.200168 2.981598 4.423333 10.324804 0.000000 11 C 2.490238 4.472452 5.863313 10.042294 1.558599 12 C 3.541233 2.429310 3.603095 10.334457 1.548933 13 C 4.650008 3.362066 4.201285 11.772541 1.536012 14 C 3.032879 5.406397 6.925542 10.122334 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546135 16 C 5.507931 4.198659 4.377101 12.877834 2.574836 17 C 5.473218 3.653240 4.519143 12.161089 2.547703 18 C 1.378992 6.022140 7.793603 6.865182 4.407849 19 C 6.840792 5.094331 4.849018 14.176876 3.864532 20 C 6.812755 4.642362 4.977047 13.517864 3.841982 21 C 6.040683 2.199887 1.322737 12.280502 3.533176 22 C 2.313651 6.499039 7.976476 7.768110 4.789619 23 C 7.379224 5.254936 5.111225 14.443810 4.328870 24 C 2.457147 6.729918 8.657643 5.389704 5.510398 25 C 6.436819 1.322013 1.355127 11.784957 4.084809 26 C 3.735495 7.964053 9.807251 4.831774 6.813821 27 C 2.838210 6.450328 8.552932 4.833434 5.537764 28 C 4.872701 8.807776 10.731145 3.509085 7.905298 29 C 4.220965 7.461163 9.593831 3.510732 6.830968 30 C 5.068041 8.584751 10.634963 2.595290 7.914013 31 C 6.469445 9.714130 11.780060 1.159790 9.235008 32 H 3.327488 4.962621 5.977132 10.938247 2.141369 33 H 2.951500 2.718516 4.199876 9.345427 2.163476 34 H 3.976322 3.304518 3.917400 10.975211 2.197464 35 H 2.803763 5.331232 7.108110 9.337677 2.827459 36 H 4.066472 5.510927 6.830773 11.083751 2.770464 37 H 3.275005 6.411617 7.883263 10.192335 3.500292 38 H 3.764310 1.996871 4.087492 9.635971 1.934687 39 H 5.242355 3.554707 4.842244 11.456429 2.710672 40 H 7.576869 5.913973 5.370751 15.019891 4.726423 41 H 7.552464 5.229934 5.584482 13.925200 4.710794 42 H 6.364403 3.227649 2.151829 12.875904 3.923153 43 H 3.355993 7.346568 8.722830 7.733457 5.805883 44 H 7.160237 2.101066 2.149709 11.985154 4.924149 45 H 4.091070 8.422472 10.118396 5.633872 7.122904 46 H 2.466963 5.636478 7.806065 5.652138 4.733008 47 H 5.836152 9.788823 11.652408 3.490276 8.894209 48 H 4.853313 7.544983 9.732709 3.492902 7.143010 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491620 17 C 3.561991 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400825 5.887069 4.292275 2.217468 19 C 4.449646 4.387737 2.448794 4.871442 5.830568 20 C 4.739865 4.801619 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543223 6.178596 4.770861 2.436467 23 C 5.074370 5.076030 2.792961 5.197874 6.527209 24 C 4.939033 5.509490 7.016592 5.349862 3.585025 25 C 5.612302 3.474089 4.081519 6.530614 6.170596 26 C 6.159485 6.689240 8.322414 6.587522 4.722765 27 C 5.220289 5.693103 7.001646 5.434494 4.122908 28 C 7.352162 7.800735 9.418725 7.671506 5.972015 29 C 6.581476 6.962048 8.269272 6.702041 5.507722 30 C 7.534776 7.920656 9.396829 7.722606 6.301284 31 C 8.915412 9.243606 10.698148 9.036397 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621740 34 H 2.744586 1.089074 2.865165 4.224255 3.062785 35 H 2.166128 4.185472 3.545710 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164522 5.067022 3.424223 5.655720 6.474242 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749562 6.270969 5.561882 43 H 4.950746 5.414058 7.177969 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254314 7.021538 45 H 6.339683 6.909272 8.604569 6.862930 4.847303 46 H 4.573967 5.045206 6.138859 4.715788 3.720024 47 H 8.288874 8.727457 10.410881 8.628966 6.866788 48 H 7.047600 7.361152 8.504318 7.054798 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154206 6.828281 4.223152 4.787211 22 C 6.651569 7.277220 1.367456 8.006412 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895895 7.766029 1.475713 9.249703 9.138943 25 C 4.674014 4.182137 7.305871 5.286758 4.844213 26 C 9.119993 9.130663 2.510379 10.485502 10.497983 27 C 8.066280 7.523136 2.483068 9.373298 8.901622 28 C 10.307851 10.118172 3.780686 11.666207 11.498527 29 C 9.384182 8.687932 3.762728 10.673080 10.054909 30 C 10.427972 9.922272 4.269928 11.753243 11.299919 31 C 11.775240 11.141326 5.705403 13.085550 12.508584 32 H 2.753707 3.842851 4.310542 3.980997 4.812568 33 H 4.137417 4.473398 3.607825 5.461303 5.725704 34 H 2.924685 4.164681 4.682049 4.205564 5.163172 35 H 4.574985 3.832641 4.105478 5.597491 4.991550 36 H 3.392019 2.997363 5.355276 4.177798 3.849483 37 H 4.569210 4.624479 4.322828 5.536292 5.579585 38 H 3.998265 2.880394 4.907306 5.047642 4.194139 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400900 4.638284 7.077419 4.050057 5.152037 43 H 7.568295 8.314299 2.211832 8.912769 9.570697 44 H 5.558712 4.721630 8.034110 6.054352 5.274924 45 H 9.259388 9.532732 2.740656 10.625307 10.872733 46 H 7.287522 6.551009 2.670796 8.552481 7.921237 47 H 11.248261 11.153818 4.655689 12.614229 12.531878 48 H 9.708724 8.758032 4.630041 10.943851 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829260 2.538729 9.780061 0.000000 25 C 2.089990 7.711092 5.337756 8.006608 0.000000 26 C 8.953569 3.033742 11.087590 1.400236 9.207897 27 C 7.896515 3.763318 9.716031 1.400044 7.711899 28 C 9.981722 4.413860 12.185013 2.421473 10.024053 29 C 9.042093 4.946634 10.945730 2.421408 8.664228 30 C 10.022836 5.209766 12.122485 2.794416 9.778689 31 C 11.253620 6.621351 13.393872 4.229915 10.857548 32 H 4.831873 4.222487 4.841601 5.693525 5.970051 33 H 3.241120 3.836205 6.112126 4.600684 3.883502 34 H 2.645704 4.503997 5.151886 5.938408 4.135604 35 H 6.340306 4.877274 5.743002 4.911793 6.511198 36 H 6.021308 5.792504 4.343435 6.409698 6.494504 37 H 6.910460 4.659531 5.958470 5.393186 7.551616 38 H 3.708023 5.652601 5.092814 5.579106 3.189906 39 H 4.607739 7.257089 3.370056 7.384759 4.200478 40 H 4.708907 8.511654 2.161045 9.969468 6.012569 41 H 5.595790 9.416789 2.143682 9.809144 5.324042 42 H 1.080353 6.922711 4.875025 8.198049 3.149385 43 H 7.616017 1.079835 9.810050 2.943348 8.514824 44 H 3.134033 8.550235 5.900663 8.599082 1.080329 45 H 9.170569 2.746966 11.342241 2.161771 9.649675 46 H 7.207798 4.023322 8.800280 2.145806 6.904859 47 H 10.881943 5.078144 13.181353 3.404477 10.986237 48 H 9.309549 5.884902 11.086386 3.404585 8.693412 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074219 7.523541 8.389466 33 H 5.741840 4.807053 6.813696 6.044063 6.944272 34 H 7.004601 6.341918 8.210339 7.650920 8.496056 35 H 6.206992 4.750918 7.156708 5.931155 7.039589 36 H 7.668298 6.413785 8.735326 7.651654 8.729697 37 H 6.494830 5.649352 7.607943 6.895964 7.784582 38 H 6.938038 5.164354 7.776954 6.238504 7.474522 39 H 8.777685 6.964127 9.657512 8.036334 9.329510 40 H 11.147364 10.200560 12.376782 11.527556 12.552402 41 H 11.190843 9.444739 12.118787 10.519539 11.815030 42 H 9.254208 8.431698 10.364951 9.635277 10.539039 43 H 2.931801 4.299631 4.260700 5.300780 5.285368 44 H 9.803772 8.154085 10.512486 8.987033 10.140318 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257897 3.317150 0.000000 34 H 9.859948 2.596393 1.778836 0.000000 35 H 8.288816 3.058564 4.272302 4.725598 0.000000 36 H 10.016836 2.494692 4.740902 4.534351 1.776170 37 H 9.103432 2.476313 4.895685 4.856779 1.774556 38 H 8.640460 4.034845 2.565181 3.477635 3.474083 39 H 10.479690 4.295672 4.508390 4.620574 3.509666 40 H 13.911375 4.513898 6.141293 4.680249 6.475777 41 H 12.960235 5.787045 6.573647 6.163895 5.544897 42 H 11.818309 4.753979 3.635544 2.542193 6.738446 43 H 6.625760 5.158462 4.667451 5.278375 5.935433 44 H 11.123718 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831620 6.000093 7.059225 6.641289 46 H 4.599205 5.581951 4.261066 5.806800 3.945505 47 H 2.674588 8.949797 7.729725 9.069281 8.158039 48 H 2.675619 8.054462 6.494059 8.154259 6.175004 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131724 4.675446 2.403590 0.000000 40 H 4.990401 6.194779 6.024044 4.948079 0.000000 41 H 4.508953 6.276575 4.742865 2.495743 4.297129 42 H 6.247715 7.042047 4.524318 5.262449 4.303730 43 H 6.831707 5.626778 6.640861 8.315173 9.350491 44 H 7.181757 8.308143 3.714360 4.576924 6.810723 45 H 7.950993 6.659830 7.492075 9.290215 11.199499 46 H 5.617903 5.090095 4.205293 5.936279 9.431960 47 H 9.705042 8.495825 8.823669 10.718790 13.287658 48 H 7.919618 7.341634 6.292794 8.001157 11.855553 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459958 7.592915 0.000000 44 H 5.556148 4.165025 9.356893 0.000000 45 H 11.634946 9.349071 2.297752 10.327123 0.000000 46 H 8.420653 7.811978 4.764494 7.317489 4.293871 47 H 13.172280 11.218696 4.718794 11.484624 2.456187 48 H 10.454771 9.996532 6.316759 8.892965 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623776260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202335733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000379 -0.000002715 -0.000001779 2 9 0.000000247 -0.000001797 -0.000000425 3 9 -0.000000210 0.000001454 0.000000093 4 8 -0.000000168 0.000001309 0.000000420 5 7 0.000000207 -0.000000713 0.000002333 6 7 0.000000071 -0.000000219 -0.000001213 7 7 -0.000000107 0.000000432 0.000003129 8 7 0.000000158 -0.000000562 0.000004182 9 7 -0.000000088 0.000001692 -0.000000132 10 6 -0.000000020 0.000000125 0.000000061 11 6 0.000000063 -0.000000328 -0.000001410 12 6 0.000000130 -0.000001014 0.000001122 13 6 -0.000000058 0.000000465 0.000000108 14 6 -0.000000150 0.000000900 -0.000002388 15 6 0.000000028 -0.000000986 -0.000001377 16 6 0.000000083 -0.000000507 -0.000000119 17 6 -0.000000267 0.000001795 0.000000263 18 6 0.000000230 -0.000001165 -0.000001181 19 6 -0.000000017 -0.000000184 -0.000000203 20 6 -0.000000296 0.000002141 0.000000323 21 6 0.000000155 -0.000001313 0.000003177 22 6 0.000000326 -0.000002473 -0.000001657 23 6 -0.000000119 0.000001135 0.000000104 24 6 0.000000009 -0.000000579 -0.000001071 25 6 -0.000000006 0.000000334 0.000004236 26 6 0.000000188 -0.000001355 -0.000001396 27 6 -0.000000073 0.000000810 -0.000000450 28 6 0.000000160 -0.000000671 -0.000001398 29 6 0.000000004 0.000001368 -0.000000093 30 6 0.000000100 0.000000621 -0.000000580 31 6 -0.000000659 0.000000964 -0.000000055 32 1 0.000000130 -0.000001094 -0.000001732 33 1 0.000000175 -0.000001143 0.000001230 34 1 0.000000268 -0.000002010 0.000000791 35 1 -0.000000239 0.000001683 -0.000002112 36 1 -0.000000213 0.000001339 -0.000002430 37 1 -0.000000096 0.000000545 -0.000003451 38 1 -0.000000176 0.000001388 0.000001444 39 1 -0.000000339 0.000002569 0.000000483 40 1 0.000000137 -0.000000981 -0.000000347 41 1 -0.000000420 0.000003179 0.000000525 42 1 0.000000308 -0.000002283 0.000002823 43 1 0.000000436 -0.000003343 -0.000001689 44 1 -0.000000142 0.000001197 0.000004994 45 1 0.000000302 -0.000002389 -0.000001822 46 1 -0.000000199 0.000001373 -0.000000219 47 1 0.000000122 -0.000001381 -0.000001386 48 1 -0.000000351 0.000002386 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004994 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000110 Search for a local minimum. Step number 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 95 101 102 120 144 162 163 184 DE= -1.91D-11 DEPred=-1.96D-11 R= 9.74D-01 Trust test= 9.74D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00230 0.00263 0.00406 0.00488 0.00585 Eigenvalues --- 0.00665 0.01003 0.01141 0.01520 0.01707 Eigenvalues --- 0.01756 0.01824 0.01885 0.02045 0.02096 Eigenvalues --- 0.02139 0.02152 0.02183 0.02190 0.02194 Eigenvalues --- 0.02216 0.02219 0.02231 0.02263 0.02275 Eigenvalues --- 0.02283 0.02303 0.02356 0.02379 0.02489 Eigenvalues --- 0.02537 0.02780 0.02906 0.03918 0.04514 Eigenvalues --- 0.05003 0.05252 0.05584 0.05602 0.05650 Eigenvalues --- 0.05679 0.05943 0.06531 0.06892 0.07233 Eigenvalues --- 0.08041 0.08251 0.08303 0.09266 0.12331 Eigenvalues --- 0.13215 0.14253 0.14883 0.15489 0.15640 Eigenvalues --- 0.15901 0.15986 0.15992 0.16003 0.16012 Eigenvalues --- 0.16039 0.16054 0.16140 0.16442 0.16594 Eigenvalues --- 0.17640 0.19038 0.19959 0.21588 0.21845 Eigenvalues --- 0.22242 0.22603 0.22823 0.23228 0.23776 Eigenvalues --- 0.24149 0.24282 0.24469 0.24965 0.25053 Eigenvalues --- 0.25221 0.25494 0.25925 0.26646 0.27352 Eigenvalues --- 0.27966 0.29272 0.29758 0.31747 0.32267 Eigenvalues --- 0.32410 0.33103 0.33711 0.34365 0.34519 Eigenvalues --- 0.34612 0.34700 0.34795 0.35156 0.35380 Eigenvalues --- 0.35498 0.35506 0.35577 0.35638 0.35657 Eigenvalues --- 0.35722 0.35802 0.36051 0.36097 0.36691 Eigenvalues --- 0.37065 0.39736 0.41882 0.42182 0.42769 Eigenvalues --- 0.43185 0.43842 0.44859 0.45868 0.46182 Eigenvalues --- 0.46681 0.47072 0.47302 0.47723 0.47899 Eigenvalues --- 0.48489 0.49163 0.49818 0.51019 0.51402 Eigenvalues --- 0.53026 0.53684 0.55169 0.55913 0.61307 Eigenvalues --- 0.64621 0.69218 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.06086480D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30470404D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00001 0.00001 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.009137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710369 2.595253 2 9 0 -3.549832 -0.978226 1.772334 3 9 0 -6.993187 -0.952010 -1.392020 4 8 0 -0.814882 0.230083 -1.271356 5 7 0 -2.110088 2.017352 0.699216 6 7 0 1.553243 -1.056707 0.251098 7 7 0 -1.842798 2.724436 -0.423210 8 7 0 -3.649901 3.570808 0.627714 9 7 0 8.624524 1.004054 -1.667007 10 6 0 -1.512281 -0.225104 -0.138768 11 6 0 -0.879977 -1.585524 0.283935 12 6 0 -1.358419 0.815107 0.998545 13 6 0 -2.998293 -0.432524 -0.467525 14 6 0 -0.817004 -2.562807 -0.894328 15 6 0 0.486856 -1.414906 0.895943 16 6 0 -3.943199 -0.794311 0.490858 17 6 0 -3.470598 -0.256795 -1.768118 18 6 0 2.655280 -0.987998 1.077179 19 6 0 -5.286950 -0.974743 0.214117 20 6 0 -4.810339 -0.427876 -2.099005 21 6 0 -3.193764 2.528170 1.301863 22 6 0 2.412473 -1.306170 2.384751 23 6 0 -5.696819 -0.783866 -1.096132 24 6 0 3.949625 -0.574723 0.501328 25 6 0 -2.793024 3.643553 -0.419586 26 6 0 5.148118 -0.723200 1.210010 27 6 0 3.983962 -0.018668 -0.783097 28 6 0 6.352230 -0.316878 0.657962 29 6 0 5.182996 0.389123 -1.346106 30 6 0 6.372907 0.242792 -0.624784 31 6 0 7.618180 0.663634 -1.201712 32 1 0 -1.534007 -2.002954 1.054644 33 1 0 -0.303012 1.077062 1.095193 34 1 0 -1.721726 0.427247 1.949153 35 1 0 -0.154816 -2.176461 -1.669790 36 1 0 -1.811699 -2.712825 -1.320744 37 1 0 -0.436259 -3.529576 -0.556722 38 1 0 -1.005255 1.178545 -1.369907 39 1 0 -2.756055 0.014958 -2.535252 40 1 0 -5.984592 -1.252071 0.993865 41 1 0 -5.164903 -0.289068 -3.112965 42 1 0 -3.601838 2.117730 2.214101 43 1 0 3.096831 -1.312825 3.220008 44 1 0 -2.862537 4.390561 -1.196926 45 1 0 5.149738 -1.171071 2.197603 46 1 0 3.056664 0.090862 -1.332820 47 1 0 7.276216 -0.436459 1.212055 48 1 0 5.201952 0.821452 -2.340075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446285 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603210 4.266616 6.291530 0.000000 5 N 5.071094 3.492554 6.085642 2.958892 0.000000 6 N 2.560267 5.325570 8.703578 3.095434 4.803191 7 N 5.961715 4.630776 6.401667 2.828031 1.353237 8 N 7.154747 4.691895 5.976016 4.775379 2.188461 9 N 9.349831 12.805212 15.742132 9.479344 11.038917 10 C 3.851549 2.893289 5.669159 1.405815 2.467428 11 C 2.835541 3.116451 6.370361 2.391568 3.829667 12 C 3.661440 2.935487 6.370880 2.406270 1.449137 13 C 5.012204 2.370434 4.133248 2.419189 2.855186 14 C 3.922248 4.134046 6.402156 2.818224 5.018895 15 C 1.745966 4.153746 7.835822 3.016239 4.308505 16 C 5.231406 1.353049 3.587831 3.733784 3.362909 17 C 6.247540 3.614075 3.610180 2.745296 3.620838 18 C 2.535068 6.243938 9.959476 4.363641 5.646567 19 C 6.538402 2.333588 2.343382 4.863911 4.390946 20 C 7.394978 4.108410 2.353587 4.132988 4.593532 21 C 5.937458 3.555692 5.814145 4.190673 1.341071 22 C 1.716225 6.002640 10.141788 5.113023 5.860067 23 C 7.493172 3.588235 1.340296 4.989199 4.892314 24 C 3.982659 7.617095 11.111807 5.146907 6.593796 25 C 7.096655 5.170891 6.301285 4.036129 2.088695 26 C 4.708264 8.719838 12.419106 6.528651 7.775158 27 C 4.968181 8.013054 11.033572 4.830029 6.593942 28 C 6.082094 9.986493 13.516877 7.442374 8.778448 29 C 6.286811 9.373185 12.249905 6.000452 7.747487 30 C 6.761081 10.280944 13.441304 7.216822 8.767168 31 C 8.192485 11.673267 14.701652 8.444487 10.004263 32 H 2.777003 2.372488 6.073985 3.303615 4.076894 33 H 3.338474 3.901867 7.420364 2.565139 2.075203 34 H 3.336945 2.312702 6.391720 3.351554 2.059515 35 H 4.386436 4.980976 6.952680 2.527032 5.198399 36 H 4.789843 3.949313 5.472967 3.107537 5.152072 37 H 3.830194 4.650616 7.094708 3.845659 5.928532 38 H 5.213147 4.582600 6.355712 0.972386 2.491089 39 H 6.453406 4.491302 4.493918 2.326341 3.858580 40 H 6.945154 2.570810 2.607633 5.835572 5.078162 41 H 8.347634 5.191295 2.596876 4.752234 5.402240 42 H 5.814344 3.127748 5.824831 4.845486 2.128442 43 H 2.453393 6.810716 11.099975 6.152594 6.675064 44 H 8.044206 6.173553 6.755990 4.637673 3.129482 45 H 4.442696 8.712093 12.664281 7.040852 8.069465 46 H 4.894762 7.377719 10.103989 3.874536 5.876722 47 H 6.784175 10.854066 14.514230 8.489846 9.715292 48 H 7.107568 9.835877 12.359829 6.139558 8.008333 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973410 2.255307 0.000000 9 N 7.611103 10.680430 12.748157 0.000000 10 C 3.200156 2.981599 4.423332 10.324784 0.000000 11 C 2.490238 4.472452 5.863311 10.042293 1.558598 12 C 3.541206 2.429310 3.603095 10.334410 1.548933 13 C 4.650000 3.362072 4.201286 11.772527 1.536012 14 C 3.032888 5.406398 6.925543 10.122351 2.553259 15 C 1.296654 4.929666 6.483985 8.868017 2.546136 16 C 5.507922 4.198664 4.377101 12.877817 2.574837 17 C 5.473214 3.653251 4.519148 12.161084 2.547703 18 C 1.378991 6.022129 7.793590 6.865180 4.407846 19 C 6.840784 5.094339 4.849023 14.176861 3.864533 20 C 6.812752 4.642376 4.977056 13.517862 3.841982 21 C 6.040656 2.199887 1.322737 12.280434 3.533175 22 C 2.313652 6.499058 7.976495 7.768106 4.789629 23 C 7.379219 5.254948 5.111233 14.443802 4.328870 24 C 2.457147 6.729888 8.657610 5.389703 5.510388 25 C 6.436793 1.322013 1.355127 11.784881 4.084810 26 C 3.735487 7.964076 9.807278 4.831774 6.813825 27 C 2.838218 6.450215 8.552812 4.833433 5.537731 28 C 4.872695 8.807781 10.731153 3.509084 7.905298 29 C 4.220971 7.461046 9.593704 3.510731 6.830935 30 C 5.068040 8.584695 10.634901 2.595290 7.913996 31 C 6.469443 9.714066 11.779988 1.159791 9.234989 32 H 3.327489 4.962622 5.977132 10.938247 2.141368 33 H 2.951466 2.718516 4.199877 9.345373 2.163476 34 H 3.976297 3.304518 3.917402 10.975164 2.197463 35 H 2.803770 5.331232 7.108111 9.337693 2.827460 36 H 4.066479 5.510929 6.830777 11.083765 2.770464 37 H 3.275022 6.411618 7.883263 10.192366 3.500292 38 H 3.764296 1.996871 4.087489 9.635942 1.934686 39 H 5.242352 3.554719 4.842250 11.456428 2.710671 40 H 7.576861 5.913980 5.370755 15.019874 4.726424 41 H 7.552462 5.229950 5.584493 13.925203 4.710795 42 H 6.364377 3.227649 2.151829 12.875838 3.923151 43 H 3.355993 7.346594 8.722858 7.733450 5.805896 44 H 7.160211 2.101066 2.149709 11.985073 4.924150 45 H 4.091055 8.422541 10.118479 5.633873 7.122919 46 H 2.466980 5.636296 7.805878 5.652138 4.732954 47 H 5.836143 9.788860 11.652454 3.490274 8.894216 48 H 4.853322 7.544814 9.732525 3.492902 7.142965 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078683 0.000000 15 C 1.507282 2.896295 3.869158 2.494554 0.000000 16 C 3.170514 3.086917 1.393641 3.849599 4.491617 17 C 3.561988 3.642073 1.394810 3.622535 4.909164 18 C 3.672100 4.400813 5.887067 4.292275 2.217467 19 C 4.449645 4.387738 2.448794 4.871449 5.830564 20 C 4.739862 4.801622 2.438290 4.685712 6.164756 21 C 4.828278 2.528849 3.454657 6.032436 5.409213 22 C 3.915571 4.543237 6.178602 4.770851 2.436467 23 C 5.074367 5.076032 2.792961 5.197879 6.527206 24 C 4.939032 5.509463 7.016585 5.349868 3.585024 25 C 5.612302 3.474089 4.081524 6.530615 6.170595 26 C 6.159476 6.689254 8.322417 6.587493 4.722759 27 C 5.220297 5.693019 7.001624 5.434546 4.122912 28 C 7.352155 7.800737 9.418724 7.671487 5.972010 29 C 6.581483 6.961965 8.269250 6.702089 5.507725 30 C 7.534775 7.920615 9.396817 7.722620 6.301283 31 C 8.915410 9.243561 10.698135 9.036412 7.718566 32 H 1.093615 2.824083 2.631992 2.150819 2.110658 33 H 2.842603 1.091717 3.462004 4.179836 2.621736 34 H 2.744583 1.089074 2.865163 4.224255 3.062779 35 H 2.166127 4.185469 3.545718 1.090457 2.752217 36 H 2.171154 4.246276 2.708461 1.092591 3.446977 37 H 2.164007 4.705901 4.020411 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776152 3.753194 39 H 3.745534 3.883471 2.129416 3.619036 4.932959 40 H 5.164522 5.067023 3.424223 5.655729 6.474238 41 H 5.619637 5.710783 3.422446 5.384836 7.020060 42 H 4.984792 2.864844 3.749557 6.270969 5.561877 43 H 4.950747 5.414078 7.177978 5.814492 3.496236 44 H 6.468159 4.457167 4.879816 7.254315 7.021537 45 H 6.339666 6.909323 8.604578 6.862869 4.847291 46 H 4.573983 5.045073 6.138825 4.715882 3.720032 47 H 8.288863 8.727481 10.410886 8.628929 6.866782 48 H 7.047611 7.361039 8.504288 7.054872 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793877 0.000000 19 C 1.383767 2.782775 7.988998 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501180 4.154209 6.828267 4.223153 4.787215 22 C 6.651570 7.277227 1.367455 8.006411 8.546606 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895885 7.766027 1.475713 9.249694 9.138942 25 C 4.674018 4.182147 7.305860 5.286767 4.844228 26 C 9.119993 9.130665 2.510378 10.485500 10.497983 27 C 8.066254 7.523127 2.483067 9.373277 8.901617 28 C 10.307847 10.118173 3.780685 11.666203 11.498527 29 C 9.384156 8.687923 3.762727 10.673060 10.054903 30 C 10.427956 9.922267 4.269926 11.753230 11.299916 31 C 11.775223 11.141320 5.705401 13.085536 12.508581 32 H 2.753703 3.842843 4.310542 3.980991 4.812559 33 H 4.137416 4.473402 3.607810 5.461304 5.725708 34 H 2.924682 4.164681 4.682034 4.205561 5.163172 35 H 4.574995 3.832649 4.105475 5.597502 4.991559 36 H 3.392033 2.997361 5.355275 4.177810 3.849483 37 H 4.569215 4.624478 4.322830 5.536296 5.579584 38 H 3.998265 2.880397 4.907307 5.047643 4.194143 39 H 3.349861 1.083013 6.583170 3.865743 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400893 4.638281 7.077405 4.050053 5.152035 43 H 7.568298 8.314308 2.211831 8.912770 9.570704 44 H 5.558718 4.721643 8.034099 6.054363 5.274942 45 H 9.259396 9.532735 2.740654 10.625310 10.872732 46 H 7.287484 6.550993 2.670795 8.552452 7.921229 47 H 11.248264 11.153821 4.655688 12.614229 12.531879 48 H 9.708689 8.758018 4.630040 10.943824 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877841 0.000000 23 C 4.794294 8.840247 0.000000 24 C 7.829228 2.538727 9.780056 0.000000 25 C 2.089990 7.711112 5.337770 8.006575 0.000000 26 C 8.953593 3.033748 11.087589 1.400236 9.207922 27 C 7.896403 3.763310 9.716019 1.400044 7.711779 28 C 9.981728 4.413863 12.185011 2.421472 10.024060 29 C 9.041978 4.946626 10.945719 2.421407 8.664101 30 C 10.022779 5.209762 12.122478 2.794415 9.778627 31 C 11.253555 6.621347 13.393864 4.229914 10.857477 32 H 4.831873 4.222487 4.841592 5.693525 5.970052 33 H 3.241122 3.836224 6.112128 4.600652 3.883502 34 H 2.645705 4.504007 5.151885 5.938381 4.135605 35 H 6.340306 4.877262 5.743013 4.911797 6.511199 36 H 6.021312 5.792495 4.343442 6.409702 6.494507 37 H 6.910460 4.659514 5.958471 5.393199 7.551617 38 H 3.708020 5.652622 5.092817 5.579096 3.189905 39 H 4.607741 7.257099 3.370056 7.384760 4.200489 40 H 4.708908 8.511650 2.161045 9.969457 6.012577 41 H 5.595796 9.416794 2.143682 9.809146 5.324060 42 H 1.080353 6.922726 4.875023 8.198017 3.149384 43 H 7.616042 1.079835 9.810053 2.943344 8.514852 44 H 3.134032 8.550256 5.900679 8.599050 1.080329 45 H 9.170646 2.746979 11.342240 2.161770 9.649753 46 H 7.207626 4.023310 8.800263 2.145806 6.904669 47 H 10.881983 5.078151 13.181353 3.404476 10.986279 48 H 9.309384 5.884892 11.086372 3.404585 8.693225 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805343 6.145133 8.074214 7.523547 8.389466 33 H 5.741859 4.806947 6.813698 6.043963 6.944222 34 H 7.004614 6.341838 8.210339 7.650841 8.496014 35 H 6.206957 4.750977 7.156684 5.931208 7.039601 36 H 7.668270 6.413831 8.735306 7.651698 8.729708 37 H 6.494793 5.649431 7.607920 6.896039 7.784608 38 H 6.938055 5.164296 7.776961 6.238446 7.474498 39 H 8.777688 6.964122 9.657514 8.036330 9.329508 40 H 11.147361 10.200536 12.376776 11.527533 12.552387 41 H 11.190844 9.444741 12.118788 10.519542 11.815032 42 H 9.254231 8.431592 10.364957 9.635167 10.538984 43 H 2.931813 4.299615 4.260705 5.300765 5.285361 44 H 9.803799 8.153962 10.512493 8.986899 10.140254 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257844 3.317151 0.000000 34 H 9.859903 2.596394 1.778836 0.000000 35 H 8.288830 3.058564 4.272295 4.725595 0.000000 36 H 10.016849 2.494694 4.740900 4.534354 1.776170 37 H 9.103461 2.476312 4.895681 4.856777 1.774557 38 H 8.640432 4.034844 2.565183 3.477635 3.474081 39 H 10.479688 4.295663 4.508393 4.620574 3.509670 40 H 13.911359 4.513893 6.141293 4.680247 6.475789 41 H 12.960237 5.787036 6.573651 6.163896 5.544906 42 H 11.818247 4.753978 3.635546 2.542194 6.738445 43 H 6.625753 5.158463 4.667476 5.278392 5.935419 44 H 11.123643 6.907358 4.773285 5.187207 7.119068 45 H 4.584179 6.831605 6.000157 7.059275 6.641222 46 H 4.599205 5.581963 4.260900 5.806679 3.945619 47 H 2.674587 8.949789 7.729755 9.069304 8.157995 48 H 2.675619 8.054472 6.493923 8.154152 6.175089 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131715 4.675442 2.403593 0.000000 40 H 4.990416 6.194784 6.024044 4.948079 0.000000 41 H 4.508950 6.276572 4.742870 2.495744 4.297129 42 H 6.247718 7.042046 4.524315 5.262447 4.303726 43 H 6.831698 5.626757 6.640885 8.315184 9.350489 44 H 7.181760 8.308144 3.714359 4.576937 6.810733 45 H 7.950935 6.659745 7.492113 9.290217 11.199502 46 H 5.617986 5.090227 4.205189 5.936270 9.431927 47 H 9.705005 8.495776 8.823692 10.718794 13.287659 48 H 7.919687 7.341744 6.292707 8.001149 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459966 7.592939 0.000000 44 H 5.556170 4.165024 9.356921 0.000000 45 H 11.634942 9.349147 2.297788 10.327202 0.000000 46 H 8.420655 7.811817 4.764472 7.317295 4.293870 47 H 13.172281 11.218736 4.718808 11.484669 2.456190 48 H 10.454774 9.996377 6.316739 8.892767 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629424136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207983524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002665 -0.000001759 2 9 0.000000282 -0.000001822 -0.000000364 3 9 -0.000000338 0.000001475 0.000000056 4 8 -0.000000238 0.000001494 0.000000448 5 7 -0.000000204 -0.000000368 0.000002416 6 7 -0.000000051 -0.000000341 -0.000001167 7 7 0.000000079 0.000000464 0.000003118 8 7 0.000000262 -0.000000686 0.000004328 9 7 -0.000000354 0.000001595 -0.000000034 10 6 -0.000000135 0.000000091 0.000000132 11 6 0.000000110 -0.000000388 -0.000001487 12 6 0.000000096 -0.000001063 0.000001052 13 6 0.000000018 0.000000440 0.000000135 14 6 -0.000000213 0.000001022 -0.000002301 15 6 0.000000137 -0.000001063 -0.000001436 16 6 0.000000205 -0.000000499 -0.000000275 17 6 -0.000000188 0.000001835 0.000000317 18 6 0.000000365 -0.000001101 -0.000001153 19 6 -0.000000241 -0.000000199 -0.000000331 20 6 -0.000000322 0.000002138 0.000000296 21 6 0.000000155 -0.000001517 0.000003314 22 6 0.000000284 -0.000002432 -0.000001722 23 6 0.000000066 0.000001085 0.000000260 24 6 0.000000048 -0.000000605 -0.000001071 25 6 0.000000101 0.000000235 0.000003991 26 6 -0.000000011 -0.000001294 -0.000001433 27 6 -0.000000117 0.000000673 -0.000000233 28 6 0.000000121 -0.000000623 -0.000001216 29 6 -0.000000187 0.000001291 -0.000000340 30 6 -0.000000223 0.000000467 -0.000000402 31 6 0.000000218 0.000001262 -0.000000366 32 1 0.000000165 -0.000001175 -0.000001712 33 1 0.000000160 -0.000001126 0.000001185 34 1 0.000000275 -0.000001923 0.000000762 35 1 -0.000000280 0.000001650 -0.000002083 36 1 -0.000000275 0.000001332 -0.000002470 37 1 -0.000000078 0.000000514 -0.000003479 38 1 -0.000000117 0.000001384 0.000001402 39 1 -0.000000357 0.000002609 0.000000468 40 1 0.000000178 -0.000000989 -0.000000346 41 1 -0.000000402 0.000003202 0.000000541 42 1 0.000000321 -0.000002287 0.000002811 43 1 0.000000447 -0.000003339 -0.000001671 44 1 -0.000000155 0.000001237 0.000004985 45 1 0.000000290 -0.000002303 -0.000001766 46 1 -0.000000185 0.000001294 -0.000000290 47 1 0.000000167 -0.000001284 -0.000001336 48 1 -0.000000287 0.000002300 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000075 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 95 101 102 120 144 162 163 185 DE= 5.46D-11 DEPred=-1.01D-10 R=-5.41D-01 Trust test=-5.41D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00261 0.00282 0.00343 0.00439 0.00524 Eigenvalues --- 0.00643 0.01001 0.01127 0.01518 0.01723 Eigenvalues --- 0.01784 0.01827 0.01882 0.02049 0.02098 Eigenvalues --- 0.02142 0.02152 0.02184 0.02190 0.02195 Eigenvalues --- 0.02215 0.02218 0.02233 0.02264 0.02274 Eigenvalues --- 0.02282 0.02315 0.02350 0.02396 0.02489 Eigenvalues --- 0.02536 0.02767 0.02974 0.03940 0.04464 Eigenvalues --- 0.04991 0.05271 0.05580 0.05610 0.05644 Eigenvalues --- 0.05682 0.05926 0.06536 0.06811 0.07271 Eigenvalues --- 0.08111 0.08276 0.08724 0.09272 0.12418 Eigenvalues --- 0.13195 0.14684 0.15076 0.15496 0.15641 Eigenvalues --- 0.15903 0.15978 0.15992 0.16003 0.16012 Eigenvalues --- 0.16040 0.16058 0.16148 0.16449 0.16511 Eigenvalues --- 0.17592 0.19806 0.20309 0.21602 0.21860 Eigenvalues --- 0.22190 0.22682 0.22827 0.23213 0.23776 Eigenvalues --- 0.24204 0.24369 0.24454 0.24966 0.25070 Eigenvalues --- 0.25205 0.25517 0.25915 0.26666 0.27369 Eigenvalues --- 0.28322 0.29711 0.29863 0.31701 0.32419 Eigenvalues --- 0.32679 0.33536 0.33800 0.34393 0.34526 Eigenvalues --- 0.34641 0.34705 0.34856 0.35144 0.35379 Eigenvalues --- 0.35500 0.35505 0.35557 0.35602 0.35665 Eigenvalues --- 0.35718 0.35834 0.36052 0.36139 0.36691 Eigenvalues --- 0.37309 0.39755 0.42037 0.42190 0.42830 Eigenvalues --- 0.43215 0.43814 0.45002 0.45960 0.46353 Eigenvalues --- 0.46673 0.47226 0.47299 0.47852 0.47901 Eigenvalues --- 0.49012 0.49296 0.49841 0.51013 0.51711 Eigenvalues --- 0.53010 0.53727 0.55263 0.55896 0.61620 Eigenvalues --- 0.64588 0.68542 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.13537614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70613 0.29387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07767 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 -0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 -0.00000 -0.00000 0.00000 -0.00000 -2.83763 D6 -0.75214 0.00000 -0.00000 0.00000 0.00000 -0.75214 D7 1.36228 0.00000 -0.00000 0.00000 -0.00000 1.36228 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 -0.00000 0.00000 0.00000 0.00000 3.11938 D13 1.96927 0.00000 0.00000 0.00000 0.00000 1.96927 D14 -2.22895 0.00000 0.00000 -0.00000 0.00000 -2.22895 D15 -0.16452 -0.00000 0.00000 -0.00000 0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 0.00000 -0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 -0.00000 0.00000 0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 0.00000 -0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 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1.05785 -0.00000 -0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 -0.00000 -0.00000 -0.00000 -1.03086 D63 1.93027 -0.00000 -0.00001 0.00001 -0.00000 1.93027 D64 -1.21956 -0.00000 -0.00001 0.00001 -0.00000 -1.21956 D65 -2.17294 -0.00000 -0.00001 0.00001 -0.00000 -2.17295 D66 0.96042 -0.00000 -0.00001 0.00001 -0.00000 0.96042 D67 -0.10464 -0.00000 -0.00001 0.00001 -0.00000 -0.10464 D68 3.02872 -0.00000 -0.00001 0.00001 -0.00000 3.02872 D69 -0.00295 -0.00000 -0.00000 -0.00000 -0.00000 -0.00295 D70 3.13222 -0.00000 -0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D75 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.241111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710376 2.595247 2 9 0 -3.549830 -0.978231 1.772332 3 9 0 -6.993189 -0.951994 -1.392018 4 8 0 -0.814881 0.230085 -1.271355 5 7 0 -2.110085 2.017349 0.699222 6 7 0 1.553244 -1.056715 0.251093 7 7 0 -1.842799 2.724432 -0.423205 8 7 0 -3.649899 3.570804 0.627725 9 7 0 8.624524 1.004068 -1.667000 10 6 0 -1.512280 -0.225106 -0.138769 11 6 0 -0.879978 -1.585528 0.283930 12 6 0 -1.358416 0.815102 0.998547 13 6 0 -2.998292 -0.432522 -0.467525 14 6 0 -0.817010 -2.562807 -0.894337 15 6 0 0.486857 -1.414914 0.895937 16 6 0 -3.943198 -0.794311 0.490857 17 6 0 -3.470599 -0.256787 -1.768117 18 6 0 2.655281 -0.988005 1.077174 19 6 0 -5.286950 -0.974738 0.214117 20 6 0 -4.810340 -0.427864 -2.099004 21 6 0 -3.193759 2.528166 1.301873 22 6 0 2.412472 -1.306176 2.384747 23 6 0 -5.696820 -0.783856 -1.096131 24 6 0 3.949626 -0.574728 0.501325 25 6 0 -2.793025 3.643549 -0.419578 26 6 0 5.148113 -0.723169 1.210023 27 6 0 3.983968 -0.018706 -0.783114 28 6 0 6.352225 -0.316843 0.657978 29 6 0 5.183002 0.389089 -1.346121 30 6 0 6.372907 0.242795 -0.624783 31 6 0 7.618181 0.663643 -1.201707 32 1 0 -1.534007 -2.002959 1.054638 33 1 0 -0.303009 1.077058 1.095192 34 1 0 -1.721721 0.427242 1.949155 35 1 0 -0.154825 -2.176460 -1.669800 36 1 0 -1.811707 -2.712822 -1.320749 37 1 0 -0.436265 -3.529578 -0.556735 38 1 0 -1.005253 1.178547 -1.369904 39 1 0 -2.756055 0.014967 -2.535251 40 1 0 -5.984592 -1.252067 0.993865 41 1 0 -5.164905 -0.289052 -3.112963 42 1 0 -3.601830 2.117726 2.214112 43 1 0 3.096829 -1.312832 3.220004 44 1 0 -2.862542 4.390557 -1.196918 45 1 0 5.149730 -1.171012 2.197629 46 1 0 3.056675 0.090797 -1.332850 47 1 0 7.276207 -0.436394 1.212085 48 1 0 5.201962 0.821392 -2.340101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603208 4.266615 6.291530 0.000000 5 N 5.071091 3.492554 6.085638 2.958892 0.000000 6 N 2.560267 5.325570 8.703579 3.095435 4.803194 7 N 5.961712 4.630772 6.401658 2.828029 1.353237 8 N 7.154743 4.691893 5.976006 4.775378 2.188461 9 N 9.349832 12.805211 15.742133 9.479344 11.038912 10 C 3.851547 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661437 2.935487 6.370879 2.406269 1.449137 13 C 5.012202 2.370433 4.133248 2.419189 2.855185 14 C 3.922251 4.134043 6.402155 2.818225 5.018895 15 C 1.745966 4.153746 7.835823 3.016239 4.308507 16 C 5.231403 1.353050 3.587831 3.733784 3.362908 17 C 6.247538 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243936 9.959477 4.363640 5.646567 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394977 4.108410 2.353587 4.132988 4.593529 21 C 5.937454 3.555691 5.814141 4.190673 1.341071 22 C 1.716224 6.002636 10.141787 5.113021 5.860062 23 C 7.493171 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617093 11.111808 5.146906 6.593795 25 C 7.096652 5.170887 6.301272 4.036126 2.088695 26 C 4.708263 8.719832 12.419106 6.528647 7.775140 27 C 4.968183 8.013059 11.033574 4.830034 6.593961 28 C 6.082093 9.986486 13.516877 7.442370 8.778431 29 C 6.286813 9.373189 12.249908 6.000457 7.747502 30 C 6.761081 10.280943 13.441306 7.216822 8.767166 31 C 8.192486 11.673265 14.701654 8.444487 10.004260 32 H 2.777001 2.372487 6.073988 3.303615 4.076894 33 H 3.338472 3.901868 7.420362 2.565136 2.075203 34 H 3.336940 2.312704 6.391721 3.351554 2.059515 35 H 4.386440 4.980973 6.952676 2.527032 5.198398 36 H 4.789844 3.949308 5.472965 3.107539 5.152071 37 H 3.830199 4.650614 7.094709 3.845659 5.928533 38 H 5.213145 4.582599 6.355712 0.972386 2.491089 39 H 6.453405 4.491302 4.493918 2.326342 3.858578 40 H 6.945152 2.570810 2.607633 5.835572 5.078159 41 H 8.347633 5.191295 2.596876 4.752234 5.402237 42 H 5.814338 3.127750 5.824833 4.845488 2.128442 43 H 2.453392 6.810711 11.099973 6.152591 6.675058 44 H 8.044204 6.173548 6.755973 4.637670 3.129481 45 H 4.442694 8.712083 12.664281 7.040846 8.069435 46 H 4.894765 7.377729 10.103993 3.874549 5.876762 47 H 6.784173 10.854056 14.514229 8.489839 9.715265 48 H 7.107570 9.835884 12.359833 6.139566 8.008361 6 7 8 9 10 6 N 0.000000 7 N 5.126877 0.000000 8 N 6.973413 2.255307 0.000000 9 N 7.611105 10.680428 12.748151 0.000000 10 C 3.200157 2.981597 4.423331 10.324784 0.000000 11 C 2.490239 4.472452 5.863311 10.042295 1.558599 12 C 3.541208 2.429310 3.603095 10.334406 1.548933 13 C 4.650001 3.362066 4.201284 11.772527 1.536012 14 C 3.032890 5.406395 6.925541 10.122360 2.553259 15 C 1.296654 4.929667 6.483985 8.868018 2.546136 16 C 5.507923 4.198659 4.377098 12.877816 2.574837 17 C 5.473215 3.653244 4.519144 12.161085 2.547703 18 C 1.378992 6.022130 7.793589 6.865181 4.407845 19 C 6.840785 5.094332 4.849017 14.176861 3.864533 20 C 6.812753 4.642367 4.977049 13.517863 3.841982 21 C 6.040658 2.199887 1.322737 12.280427 3.533175 22 C 2.313651 6.499056 7.976490 7.768106 4.789626 23 C 7.379220 5.254940 5.111226 14.443803 4.328870 24 C 2.457147 6.729889 8.657609 5.389704 5.510388 25 C 6.436796 1.322013 1.355127 11.784878 4.084807 26 C 3.735490 7.964059 9.807257 4.831774 6.813820 27 C 2.838215 6.450237 8.552834 4.833434 5.537737 28 C 4.872698 8.807766 10.731132 3.509084 7.905293 29 C 4.220970 7.461065 9.593723 3.510732 6.830940 30 C 5.068041 8.584696 10.634899 2.595290 7.913996 31 C 6.469445 9.714065 11.779984 1.159790 9.234989 32 H 3.327489 4.962621 5.977131 10.938249 2.141368 33 H 2.951468 2.718516 4.199877 9.345367 2.163476 34 H 3.976297 3.304518 3.917401 10.975158 2.197464 35 H 2.803775 5.331229 7.108109 9.337705 2.827459 36 H 4.066481 5.510925 6.830773 11.083776 2.770463 37 H 3.275023 6.411616 7.883261 10.192376 3.500292 38 H 3.764298 1.996869 4.087489 9.635939 1.934687 39 H 5.242354 3.554712 4.842246 11.456429 2.710671 40 H 7.576862 5.913973 5.370748 15.019874 4.726423 41 H 7.552463 5.229940 5.584485 13.925205 4.710794 42 H 6.364378 3.227649 2.151829 12.875830 3.923152 43 H 3.355992 7.346591 8.722852 7.733450 5.805893 44 H 7.160214 2.101066 2.149709 11.985072 4.924147 45 H 4.091061 8.422513 10.118443 5.633873 7.122912 46 H 2.466975 5.636341 7.805923 5.652138 4.732967 47 H 5.836147 9.788834 11.652420 3.490275 8.894209 48 H 4.853320 7.544847 9.732559 3.492902 7.142974 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869158 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849596 4.491617 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400811 5.887066 4.292279 2.217467 19 C 4.449645 4.387738 2.448794 4.871447 5.830565 20 C 4.739863 4.801621 2.438290 4.685711 6.164757 21 C 4.828278 2.528849 3.454657 6.032436 5.409214 22 C 3.915571 4.543233 6.178599 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197877 6.527206 24 C 4.939033 5.509462 7.016584 5.349873 3.585024 25 C 5.612301 3.474089 4.081518 6.530611 6.170596 26 C 6.159480 6.689239 8.322413 6.587510 4.722761 27 C 5.220296 5.693033 7.001628 5.434539 4.122911 28 C 7.352158 7.800723 9.418721 7.671503 5.972012 29 C 6.581482 6.961976 8.269253 6.702085 5.507724 30 C 7.534777 7.920612 9.396817 7.722627 6.301284 31 C 8.915413 9.243557 10.698135 9.036421 7.718568 32 H 1.093615 2.824084 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744585 1.089074 2.865165 4.224256 3.062780 35 H 2.166127 4.185469 3.545714 1.090457 2.752220 36 H 2.171153 4.246276 2.708458 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776153 3.753194 39 H 3.745535 3.883470 2.129417 3.619035 4.932960 40 H 5.164522 5.067022 3.424223 5.655727 6.474238 41 H 5.619638 5.710782 3.422446 5.384835 7.020061 42 H 4.984794 2.864844 3.749560 6.270970 5.561878 43 H 4.950746 5.414073 7.177974 5.814497 3.496235 44 H 6.468157 4.457167 4.879809 7.254311 7.021538 45 H 6.339672 6.909299 8.604573 6.862895 4.847296 46 H 4.573979 5.045102 6.138833 4.715861 3.720030 47 H 8.288868 8.727460 10.410881 8.628951 6.866784 48 H 7.047609 7.361058 8.504294 7.054861 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793877 0.000000 19 C 1.383767 2.782775 7.988998 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154208 6.828266 4.223151 4.787213 22 C 6.651568 7.277225 1.367455 8.006409 8.546605 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895884 7.766027 1.475713 9.249694 9.138942 25 C 4.674012 4.182139 7.305860 5.286758 4.844217 26 C 9.119989 9.130664 2.510378 10.485498 10.497983 27 C 8.066258 7.523130 2.483067 9.373281 8.901619 28 C 10.307843 10.118172 3.780685 11.666201 11.498527 29 C 9.384159 8.687925 3.762728 10.673063 10.054906 30 C 10.427956 9.922268 4.269927 11.753230 11.299917 31 C 11.775223 11.141321 5.705402 13.085536 12.508583 32 H 2.753703 3.842845 4.310542 3.980992 4.812561 33 H 4.137416 4.473400 3.607809 5.461303 5.725706 34 H 2.924685 4.164682 4.682032 4.205563 5.163173 35 H 4.574992 3.832645 4.105483 5.597499 4.991555 36 H 3.392028 2.997360 5.355279 4.177806 3.849482 37 H 4.569214 4.624477 4.322836 5.536296 5.579584 38 H 3.998265 2.880397 4.907306 5.047642 4.194142 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400896 4.638284 7.077402 4.050055 5.152038 43 H 7.568294 8.314306 2.211831 8.912767 9.570701 44 H 5.558710 4.721632 8.034101 6.054352 5.274928 45 H 9.259390 9.532734 2.740654 10.625306 10.872732 46 H 7.287492 6.550998 2.670796 8.552459 7.921232 47 H 11.248258 11.153820 4.655688 12.614225 12.531879 48 H 9.708696 8.758022 4.630040 10.943829 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877835 0.000000 23 C 4.794291 8.840245 0.000000 24 C 7.829226 2.538727 9.780057 0.000000 25 C 2.089990 7.711109 5.337758 8.006576 0.000000 26 C 8.953572 3.033745 11.087587 1.400235 9.207904 27 C 7.896423 3.763312 9.716022 1.400044 7.711803 28 C 9.981708 4.413861 12.185010 2.421472 10.024042 29 C 9.041994 4.946628 10.945722 2.421408 8.664122 30 C 10.022775 5.209763 12.122479 2.794415 9.778627 31 C 11.253550 6.621348 13.393866 4.229914 10.857475 32 H 4.831874 4.222486 4.841594 5.693525 5.970050 33 H 3.241121 3.836220 6.112127 4.600650 3.883502 34 H 2.645705 4.504001 5.151886 5.938378 4.135604 35 H 6.340305 4.877269 5.743009 4.911806 6.511195 36 H 6.021310 5.792499 4.343439 6.409708 6.494501 37 H 6.910460 4.659520 5.958471 5.393205 7.551614 38 H 3.708021 5.652618 5.092816 5.579095 3.189903 39 H 4.607741 7.257098 3.370056 7.384761 4.200482 40 H 4.708904 8.511648 2.161045 9.969456 6.012568 41 H 5.595794 9.416793 2.143682 9.809146 5.324048 42 H 1.080353 6.922719 4.875025 8.198014 3.149385 43 H 7.616035 1.079835 9.810050 2.943345 8.514849 44 H 3.134032 8.550254 5.900665 8.599053 1.080329 45 H 9.170611 2.746974 11.342239 2.161770 9.649721 46 H 7.207666 4.023314 8.800268 2.145806 6.904716 47 H 10.881951 5.078147 13.181351 3.404476 10.986250 48 H 9.309414 5.884895 11.086376 3.404585 8.693262 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145132 8.074217 7.523546 8.389467 33 H 5.741840 4.806964 6.813681 6.043975 6.944218 34 H 7.004597 6.341849 8.210323 7.650850 8.496010 35 H 6.206978 4.750971 7.156704 5.931206 7.039612 36 H 7.668287 6.413826 8.735322 7.651696 8.729717 37 H 6.494816 5.649418 7.607942 6.896031 7.784616 38 H 6.938045 5.164307 7.776952 6.238455 7.474496 39 H 8.777688 6.964125 9.657514 8.036332 9.329510 40 H 11.147357 10.200540 12.376773 11.527536 12.552387 41 H 11.190844 9.444743 12.118789 10.519543 11.815034 42 H 9.254208 8.431609 10.364935 9.635181 10.538978 43 H 2.931808 4.299620 4.260702 5.300769 5.285362 44 H 9.803782 8.153988 10.512477 8.986923 10.140256 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257839 3.317153 0.000000 34 H 9.859898 2.596396 1.778836 0.000000 35 H 8.288842 3.058563 4.272297 4.725596 0.000000 36 H 10.016859 2.494692 4.740900 4.534355 1.776170 37 H 9.103471 2.476313 4.895683 4.856779 1.774556 38 H 8.640430 4.034845 2.565180 3.477634 3.474081 39 H 10.479690 4.295665 4.508391 4.620575 3.509667 40 H 13.911359 4.513894 6.141292 4.680248 6.475786 41 H 12.960239 5.787037 6.573649 6.163897 5.544902 42 H 11.818240 4.753979 3.635545 2.542193 6.738445 43 H 6.625754 5.158461 4.667472 5.278384 5.935426 44 H 11.123644 6.907356 4.773285 5.187207 7.119063 45 H 4.584178 6.831610 6.000129 7.059249 6.641252 46 H 4.599205 5.581960 4.260936 5.806705 3.945595 47 H 2.674588 8.949792 7.729729 9.069280 8.158022 48 H 2.675619 8.054470 6.493944 8.154168 6.175078 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131716 4.675442 2.403593 0.000000 40 H 4.990412 6.194784 6.024044 4.948079 0.000000 41 H 4.508950 6.276571 4.742869 2.495743 4.297129 42 H 6.247718 7.042047 4.524316 5.262450 4.303727 43 H 6.831701 5.626763 6.640881 8.315183 9.350486 44 H 7.181754 8.308140 3.714357 4.576927 6.810722 45 H 7.950960 6.659781 7.492098 9.290217 11.199497 46 H 5.617969 5.090196 4.205215 5.936274 9.431935 47 H 9.705027 8.495806 8.823677 10.718794 13.287653 48 H 7.919678 7.341726 6.292723 8.001153 11.855528 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459964 7.592929 0.000000 44 H 5.556154 4.165025 9.356919 0.000000 45 H 11.634944 9.349110 2.297775 10.327172 0.000000 46 H 8.420657 7.811854 4.764480 7.317345 4.293870 47 H 13.172282 11.218702 4.718801 11.484640 2.456189 48 H 10.454776 9.996404 6.316745 8.892808 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631970269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210529565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3303 2949. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000304 -0.000002677 -0.000001813 2 9 0.000000216 -0.000001827 -0.000000446 3 9 -0.000000191 0.000001443 0.000000089 4 8 -0.000000197 0.000001276 0.000000457 5 7 -0.000000074 -0.000000832 0.000002683 6 7 -0.000000109 -0.000000370 -0.000001149 7 7 0.000000090 0.000000373 0.000003141 8 7 0.000000186 -0.000000752 0.000004280 9 7 -0.000000189 0.000001618 -0.000000094 10 6 -0.000000021 0.000000109 0.000000088 11 6 0.000000037 -0.000000301 -0.000001334 12 6 0.000000175 -0.000001019 0.000001098 13 6 -0.000000100 0.000000496 0.000000033 14 6 -0.000000124 0.000000896 -0.000002419 15 6 0.000000217 -0.000000926 -0.000001481 16 6 0.000000077 -0.000000473 -0.000000208 17 6 -0.000000178 0.000001802 0.000000406 18 6 0.000000022 -0.000001123 -0.000001404 19 6 0.000000115 -0.000000212 -0.000000094 20 6 -0.000000273 0.000002165 0.000000295 21 6 0.000000317 -0.000001338 0.000003038 22 6 0.000000347 -0.000002512 -0.000001435 23 6 -0.000000221 0.000001133 0.000000066 24 6 0.000000130 -0.000000545 -0.000001035 25 6 -0.000000243 0.000000666 0.000004178 26 6 0.000000295 -0.000001290 -0.000001312 27 6 -0.000000067 0.000000812 -0.000000614 28 6 0.000000093 -0.000000713 -0.000001199 29 6 -0.000000103 0.000001301 -0.000000161 30 6 -0.000000059 0.000000580 -0.000000576 31 6 -0.000000318 0.000001102 -0.000000198 32 1 0.000000168 -0.000001090 -0.000001770 33 1 0.000000149 -0.000001138 0.000001251 34 1 0.000000289 -0.000001980 0.000000723 35 1 -0.000000255 0.000001677 -0.000002099 36 1 -0.000000190 0.000001337 -0.000002430 37 1 -0.000000105 0.000000552 -0.000003460 38 1 -0.000000187 0.000001363 0.000001419 39 1 -0.000000338 0.000002594 0.000000493 40 1 0.000000120 -0.000001002 -0.000000363 41 1 -0.000000443 0.000003194 0.000000498 42 1 0.000000359 -0.000002239 0.000002676 43 1 0.000000485 -0.000003335 -0.000001640 44 1 -0.000000106 0.000001218 0.000004970 45 1 0.000000284 -0.000002343 -0.000001813 46 1 -0.000000198 0.000001335 -0.000000210 47 1 0.000000148 -0.000001349 -0.000001374 48 1 -0.000000332 0.000002343 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001370 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 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 95 101 102 120 162 163 186 DE= -4.32D-11 DEPred=-2.24D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00268 0.00280 0.00407 0.00470 0.00556 Eigenvalues --- 0.00635 0.01002 0.01128 0.01522 0.01734 Eigenvalues --- 0.01779 0.01816 0.01884 0.02051 0.02098 Eigenvalues --- 0.02140 0.02152 0.02184 0.02191 0.02195 Eigenvalues --- 0.02216 0.02219 0.02233 0.02263 0.02275 Eigenvalues --- 0.02283 0.02319 0.02370 0.02391 0.02491 Eigenvalues --- 0.02537 0.02768 0.02963 0.03935 0.04509 Eigenvalues --- 0.05001 0.05254 0.05583 0.05606 0.05643 Eigenvalues --- 0.05683 0.05980 0.06529 0.06881 0.07293 Eigenvalues --- 0.08151 0.08268 0.08672 0.09272 0.12406 Eigenvalues --- 0.13320 0.14575 0.14971 0.15493 0.15622 Eigenvalues --- 0.15905 0.15985 0.15992 0.16004 0.16013 Eigenvalues --- 0.16044 0.16062 0.16143 0.16439 0.16632 Eigenvalues --- 0.17647 0.19693 0.20236 0.21581 0.21859 Eigenvalues --- 0.22215 0.22639 0.22812 0.23231 0.23802 Eigenvalues --- 0.24192 0.24360 0.24460 0.24969 0.25066 Eigenvalues --- 0.25207 0.25508 0.25926 0.26705 0.27344 Eigenvalues --- 0.28187 0.29662 0.29783 0.31816 0.32452 Eigenvalues --- 0.32659 0.33435 0.33791 0.34385 0.34526 Eigenvalues --- 0.34629 0.34701 0.34845 0.35128 0.35388 Eigenvalues --- 0.35501 0.35519 0.35578 0.35626 0.35660 Eigenvalues --- 0.35719 0.35827 0.36061 0.36134 0.36689 Eigenvalues --- 0.37345 0.39725 0.42136 0.42227 0.42843 Eigenvalues --- 0.43242 0.43826 0.44971 0.45937 0.46337 Eigenvalues --- 0.46679 0.47225 0.47348 0.47820 0.47908 Eigenvalues --- 0.48950 0.49230 0.49847 0.51049 0.51731 Eigenvalues --- 0.53056 0.53727 0.55256 0.55980 0.61806 Eigenvalues --- 0.64684 0.68749 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.56195122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68025653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.399947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710363 2.595254 2 9 0 -3.549834 -0.978232 1.772332 3 9 0 -6.993185 -0.952008 -1.392027 4 8 0 -0.814881 0.230088 -1.271351 5 7 0 -2.110093 2.017352 0.699222 6 7 0 1.553245 -1.056709 0.251096 7 7 0 -1.842804 2.724437 -0.423203 8 7 0 -3.649911 3.570803 0.627718 9 7 0 8.624528 1.004049 -1.667009 10 6 0 -1.512281 -0.225102 -0.138765 11 6 0 -0.879977 -1.585522 0.283936 12 6 0 -1.358422 0.815107 0.998550 13 6 0 -2.998292 -0.432523 -0.467525 14 6 0 -0.817006 -2.562804 -0.894328 15 6 0 0.486858 -1.414905 0.895943 16 6 0 -3.943199 -0.794314 0.490856 17 6 0 -3.470596 -0.256789 -1.768118 18 6 0 2.655282 -0.987998 1.077177 19 6 0 -5.286950 -0.974745 0.214112 20 6 0 -4.810335 -0.427871 -2.099008 21 6 0 -3.193771 2.528166 1.301868 22 6 0 2.412474 -1.306165 2.384750 23 6 0 -5.696817 -0.783865 -1.096137 24 6 0 3.949628 -0.574725 0.501325 25 6 0 -2.793032 3.643551 -0.419581 26 6 0 5.148118 -0.723192 1.210012 27 6 0 3.983967 -0.018682 -0.783105 28 6 0 6.352231 -0.316872 0.657964 29 6 0 5.183002 0.389108 -1.346113 30 6 0 6.372910 0.242788 -0.624787 31 6 0 7.618184 0.663629 -1.201714 32 1 0 -1.534005 -2.002954 1.054646 33 1 0 -0.303016 1.077065 1.095198 34 1 0 -1.721729 0.427246 1.949157 35 1 0 -0.154821 -2.176458 -1.669792 36 1 0 -1.811703 -2.712822 -1.320741 37 1 0 -0.436259 -3.529573 -0.556723 38 1 0 -1.005255 1.178550 -1.369902 39 1 0 -2.756051 0.014967 -2.535250 40 1 0 -5.984593 -1.252076 0.993858 41 1 0 -5.164899 -0.289060 -3.112967 42 1 0 -3.601845 2.117725 2.214104 43 1 0 3.096833 -1.312818 3.220007 44 1 0 -2.862546 4.390560 -1.196920 45 1 0 5.149737 -1.171053 2.197610 46 1 0 3.056671 0.090841 -1.332832 47 1 0 7.276216 -0.436443 1.212062 48 1 0 5.201959 0.821428 -2.340086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603206 4.266615 6.291530 0.000000 5 N 5.071091 3.492556 6.085639 2.958892 0.000000 6 N 2.560267 5.325573 8.703578 3.095434 4.803198 7 N 5.961711 4.630776 6.401663 2.828030 1.353237 8 N 7.154745 4.691895 5.976008 4.775378 2.188461 9 N 9.349831 12.805218 15.742132 9.479346 11.038928 10 C 3.851547 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661438 2.935488 6.370879 2.406270 1.449137 13 C 5.012204 2.370433 4.133248 2.419188 2.855185 14 C 3.922251 4.134040 6.402152 2.818226 5.018895 15 C 1.745966 4.153748 7.835823 3.016237 4.308508 16 C 5.231407 1.353049 3.587831 3.733784 3.362909 17 C 6.247539 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243941 9.959477 4.363639 5.646572 19 C 6.538404 2.333588 2.343382 4.863911 4.390945 20 C 7.394979 4.108410 2.353587 4.132987 4.593529 21 C 5.937456 3.555693 5.814140 4.190672 1.341070 22 C 1.716225 6.002642 10.141790 5.113020 5.860067 23 C 7.493174 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617099 11.111807 5.146906 6.593804 25 C 7.096652 5.170891 6.301278 4.036127 2.088695 26 C 4.708263 8.719841 12.419106 6.528649 7.775161 27 C 4.968182 8.013061 11.033573 4.830032 6.593959 28 C 6.082093 9.986496 13.516877 7.442373 8.778453 29 C 6.286812 9.373192 12.249906 6.000456 7.747503 30 C 6.761081 10.280949 13.441305 7.216824 8.767179 31 C 8.192485 11.673272 14.701653 8.444489 10.004274 32 H 2.777002 2.372487 6.073989 3.303615 4.076894 33 H 3.338470 3.901869 7.420363 2.565137 2.075202 34 H 3.336943 2.312705 6.391721 3.351554 2.059515 35 H 4.386439 4.980970 6.952672 2.527033 5.198399 36 H 4.789844 3.949303 5.472961 3.107541 5.152071 37 H 3.830198 4.650611 7.094705 3.845660 5.928533 38 H 5.213143 4.582600 6.355711 0.972386 2.491090 39 H 6.453404 4.491302 4.493918 2.326341 3.858577 40 H 6.945156 2.570810 2.607633 5.835572 5.078161 41 H 8.347634 5.191295 2.596876 4.752234 5.402237 42 H 5.814342 3.127750 5.824829 4.845486 2.128442 43 H 2.453393 6.810718 11.099977 6.152589 6.675063 44 H 8.044203 6.173553 6.755980 4.637671 3.129482 45 H 4.442694 8.712093 12.664281 7.040848 8.069462 46 H 4.894763 7.377727 10.103991 3.874543 5.876745 47 H 6.784174 10.854068 14.514230 8.489844 9.715293 48 H 7.107569 9.835885 12.359831 6.139564 8.008354 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973417 2.255307 0.000000 9 N 7.611104 10.680441 12.748170 0.000000 10 C 3.200158 2.981599 4.423331 10.324788 0.000000 11 C 2.490239 4.472453 5.863311 10.042295 1.558598 12 C 3.541213 2.429310 3.603095 10.334419 1.548933 13 C 4.650001 3.362069 4.201283 11.772530 1.536012 14 C 3.032888 5.406398 6.925540 10.122354 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507924 4.198663 4.377099 12.877820 2.574837 17 C 5.473214 3.653247 4.519142 12.161084 2.547703 18 C 1.378992 6.022133 7.793596 6.865181 4.407847 19 C 6.840786 5.094337 4.849018 14.176864 3.864532 20 C 6.812751 4.642371 4.977048 13.517862 3.841982 21 C 6.040663 2.199887 1.322737 12.280446 3.533174 22 C 2.313652 6.499057 7.976496 7.768105 4.789628 23 C 7.379219 5.254944 5.111227 14.443804 4.328870 24 C 2.457148 6.729895 8.657619 5.389703 5.510390 25 C 6.436799 1.322013 1.355127 11.784894 4.084808 26 C 3.735488 7.964077 9.807282 4.831774 6.813825 27 C 2.838218 6.450231 8.552830 4.833433 5.537736 28 C 4.872696 8.807785 10.731158 3.509084 7.905299 29 C 4.220972 7.461063 9.593724 3.510731 6.830941 30 C 5.068041 8.584706 10.634914 2.595290 7.913999 31 C 6.469445 9.714077 11.780002 1.159791 9.234993 32 H 3.327488 4.962622 5.977130 10.938248 2.141368 33 H 2.951475 2.718515 4.199878 9.345382 2.163476 34 H 3.976304 3.304518 3.917401 10.975172 2.197464 35 H 2.803772 5.331232 7.108109 9.337698 2.827459 36 H 4.066479 5.510928 6.830772 11.083770 2.770464 37 H 3.275020 6.411618 7.883261 10.192367 3.500292 38 H 3.764298 1.996870 4.087488 9.635946 1.934687 39 H 5.242351 3.554714 4.842244 11.456427 2.710671 40 H 7.576863 5.913978 5.370751 15.019878 4.726424 41 H 7.552461 5.229944 5.584484 13.925201 4.710794 42 H 6.364384 3.227649 2.151829 12.875850 3.923150 43 H 3.355993 7.346592 8.722859 7.733448 5.805894 44 H 7.160216 2.101066 2.149709 11.985087 4.924149 45 H 4.091057 8.422537 10.118476 5.633873 7.122918 46 H 2.466980 5.636320 7.805903 5.652138 4.732963 47 H 5.836145 9.788860 11.652455 3.490274 8.894216 48 H 4.853323 7.544837 9.732550 3.492902 7.142973 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491618 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400818 5.887067 4.292276 2.217467 19 C 4.449645 4.387738 2.448794 4.871444 5.830565 20 C 4.739863 4.801621 2.438290 4.685709 6.164757 21 C 4.828277 2.528849 3.454655 6.032434 5.409216 22 C 3.915571 4.543238 6.178601 4.770854 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509470 7.016586 5.349869 3.585024 25 C 5.612302 3.474089 4.081521 6.530613 6.170596 26 C 6.159477 6.689256 8.322417 6.587498 4.722759 27 C 5.220298 5.693032 7.001628 5.434544 4.122913 28 C 7.352156 7.800740 9.418725 7.671492 5.972011 29 C 6.581484 6.961979 8.269254 6.702088 5.507726 30 C 7.534777 7.920623 9.396819 7.722622 6.301284 31 C 8.915412 9.243569 10.698137 9.036415 7.718567 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744585 1.089074 2.865164 4.224255 3.062783 35 H 2.166127 4.185470 3.545713 1.090457 2.752219 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776154 3.753194 39 H 3.745535 3.883469 2.129417 3.619036 4.932958 40 H 5.164521 5.067023 3.424223 5.655723 6.474239 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984792 2.864843 3.749556 6.270967 5.561880 43 H 4.950746 5.414078 7.177977 5.814495 3.496236 44 H 6.468159 4.457167 4.879812 7.254313 7.021539 45 H 6.339667 6.909321 8.604577 6.862876 4.847292 46 H 4.573984 5.045091 6.138830 4.715876 3.720033 47 H 8.288865 8.727482 10.410885 8.628936 6.866782 48 H 7.047613 7.361055 8.504293 7.054870 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154205 6.828273 4.223151 4.787211 22 C 6.651572 7.277226 1.367455 8.006413 8.546606 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766027 1.475713 9.249696 9.138941 25 C 4.674016 4.182141 7.305864 5.286763 4.844220 26 C 9.119994 9.130664 2.510378 10.485502 10.497982 27 C 8.066259 7.523128 2.483067 9.373281 8.901617 28 C 10.307849 10.118172 3.780685 11.666205 11.498526 29 C 9.384161 8.687924 3.762728 10.673063 10.054904 30 C 10.427960 9.922268 4.269926 11.753233 11.299916 31 C 11.775227 11.141321 5.705402 13.085539 12.508581 32 H 2.753704 3.842846 4.310542 3.980993 4.812563 33 H 4.137417 4.473400 3.607816 5.461304 5.725706 34 H 2.924684 4.164681 4.682040 4.205563 5.163173 35 H 4.574989 3.832643 4.105479 5.597495 4.991553 36 H 3.392025 2.997360 5.355276 4.177802 3.849480 37 H 4.569211 4.624477 4.322831 5.536292 5.579583 38 H 3.998265 2.880396 4.907307 5.047642 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400893 4.638279 7.077411 4.050052 5.152033 43 H 7.568299 8.314307 2.211831 8.912772 9.570703 44 H 5.558715 4.721636 8.034104 6.054358 5.274933 45 H 9.259396 9.532733 2.740654 10.625311 10.872731 46 H 7.287490 6.550994 2.670795 8.552457 7.921229 47 H 11.248265 11.153820 4.655688 12.614230 12.531878 48 H 9.708695 8.758020 4.630040 10.943829 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877842 0.000000 23 C 4.794290 8.840248 0.000000 24 C 7.829237 2.538727 9.780057 0.000000 25 C 2.089990 7.711112 5.337763 8.006584 0.000000 26 C 8.953596 3.033746 11.087589 1.400236 9.207925 27 C 7.896421 3.763310 9.716021 1.400044 7.711797 28 C 9.981733 4.413861 12.185011 2.421472 10.024065 29 C 9.041996 4.946627 10.945721 2.421407 8.664120 30 C 10.022791 5.209762 12.122479 2.794415 9.778640 31 C 11.253568 6.621346 13.393866 4.229914 10.857490 32 H 4.831872 4.222486 4.841595 5.693525 5.970051 33 H 3.241122 3.836224 6.112127 4.600660 3.883502 34 H 2.645705 4.504009 5.151886 5.938388 4.135605 35 H 6.340304 4.877266 5.743005 4.911801 6.511197 36 H 6.021308 5.792497 4.343435 6.409704 6.494504 37 H 6.910459 4.659517 5.958468 5.393199 7.551616 38 H 3.708020 5.652618 5.092816 5.579097 3.189904 39 H 4.607737 7.257097 3.370056 7.384758 4.200482 40 H 4.708906 8.511653 2.161045 9.969460 6.012574 41 H 5.595791 9.416793 2.143682 9.809144 5.324051 42 H 1.080353 6.922729 4.875021 8.198026 3.149384 43 H 7.616043 1.079835 9.810054 2.943344 8.514852 44 H 3.134032 8.550256 5.900671 8.599058 1.080329 45 H 9.170643 2.746977 11.342240 2.161770 9.649750 46 H 7.207650 4.023311 8.800266 2.145806 6.904694 47 H 10.881985 5.078149 13.181353 3.404476 10.986281 48 H 9.309407 5.884892 11.086374 3.404585 8.693250 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805343 6.145134 8.074215 7.523548 8.389467 33 H 5.741861 4.806964 6.813702 6.043978 6.944232 34 H 7.004616 6.341851 8.210342 7.650854 8.496023 35 H 6.206965 4.750976 7.156691 5.931209 7.039606 36 H 7.668276 6.413831 8.735311 7.651699 8.729712 37 H 6.494799 5.649426 7.607925 6.896035 7.784609 38 H 6.938053 5.164303 7.776961 6.238454 7.474501 39 H 8.777686 6.964122 9.657512 8.036329 9.329508 40 H 11.147363 10.200541 12.376778 11.527537 12.552390 41 H 11.190842 9.444740 12.118786 10.519540 11.815030 42 H 9.254235 8.431609 10.364962 9.635185 10.538995 43 H 2.931811 4.299616 4.260703 5.300765 5.285360 44 H 9.803801 8.153980 10.512498 8.986919 10.140266 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257854 3.317151 0.000000 34 H 9.859911 2.596394 1.778836 0.000000 35 H 8.288836 3.058563 4.272299 4.725597 0.000000 36 H 10.016854 2.494693 4.740901 4.534353 1.776170 37 H 9.103462 2.476313 4.895683 4.856778 1.774556 38 H 8.640436 4.034845 2.565182 3.477635 3.474082 39 H 10.479687 4.295667 4.508391 4.620574 3.509666 40 H 13.911362 4.513894 6.141293 4.680248 6.475782 41 H 12.960236 5.787039 6.573649 6.163896 5.544899 42 H 11.818259 4.753977 3.635546 2.542193 6.738443 43 H 6.625751 5.158462 4.667475 5.278392 5.935424 44 H 11.123657 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831605 6.000155 7.059273 6.641232 46 H 4.599205 5.581964 4.260923 5.806697 3.945613 47 H 2.674587 8.949789 7.729755 9.069304 8.158005 48 H 2.675619 8.054474 6.493942 8.154168 6.175087 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131718 4.675443 2.403591 0.000000 40 H 4.990406 6.194780 6.024044 4.948079 0.000000 41 H 4.508949 6.276571 4.742868 2.495744 4.297129 42 H 6.247713 7.042045 4.524315 5.262445 4.303725 43 H 6.831700 5.626761 6.640881 8.315182 9.350492 44 H 7.181757 8.308142 3.714358 4.576929 6.810729 45 H 7.950942 6.659754 7.492109 9.290215 11.199503 46 H 5.617983 5.090217 4.205202 5.936270 9.431933 47 H 9.705012 8.495783 8.823690 10.718792 13.287660 48 H 7.919687 7.341737 6.292718 8.001150 11.855528 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459964 7.592940 0.000000 44 H 5.556159 4.165025 9.356920 0.000000 45 H 11.634941 9.349145 2.297784 10.327199 0.000000 46 H 8.420654 7.811840 4.764474 7.317320 4.293870 47 H 13.172279 11.218737 4.718805 11.484670 2.456190 48 H 10.454773 9.996399 6.316740 8.892793 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628517659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207076980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000388 -0.000002705 -0.000001717 2 9 0.000000280 -0.000001824 -0.000000329 3 9 -0.000000242 0.000001475 0.000000082 4 8 -0.000000167 0.000001345 0.000000451 5 7 0.000000062 -0.000000512 0.000002292 6 7 0.000000063 -0.000000251 -0.000001173 7 7 -0.000000108 0.000000444 0.000003058 8 7 0.000000177 -0.000000571 0.000004334 9 7 -0.000000360 0.000001605 0.000000007 10 6 -0.000000052 0.000000116 0.000000064 11 6 0.000000026 -0.000000291 -0.000001468 12 6 0.000000160 -0.000001093 0.000001099 13 6 -0.000000025 0.000000446 0.000000124 14 6 -0.000000170 0.000000928 -0.000002379 15 6 0.000000122 -0.000000984 -0.000001446 16 6 0.000000117 -0.000000489 -0.000000252 17 6 -0.000000268 0.000001814 0.000000261 18 6 0.000000287 -0.000001136 -0.000001190 19 6 -0.000000152 -0.000000192 -0.000000291 20 6 -0.000000299 0.000002148 0.000000336 21 6 0.000000119 -0.000001410 0.000003269 22 6 0.000000314 -0.000002457 -0.000001696 23 6 -0.000000035 0.000001119 0.000000180 24 6 0.000000048 -0.000000600 -0.000001045 25 6 0.000000162 0.000000202 0.000004127 26 6 0.000000007 -0.000001246 -0.000001405 27 6 -0.000000139 0.000000612 -0.000000334 28 6 0.000000043 -0.000000683 -0.000000957 29 6 -0.000000308 0.000001241 -0.000000363 30 6 -0.000000216 0.000000509 -0.000000419 31 6 0.000000310 0.000001291 -0.000000512 32 1 0.000000124 -0.000001128 -0.000001709 33 1 0.000000176 -0.000001139 0.000001224 34 1 0.000000264 -0.000002005 0.000000799 35 1 -0.000000246 0.000001680 -0.000002107 36 1 -0.000000220 0.000001336 -0.000002440 37 1 -0.000000086 0.000000531 -0.000003467 38 1 -0.000000153 0.000001402 0.000001445 39 1 -0.000000363 0.000002578 0.000000485 40 1 0.000000158 -0.000000984 -0.000000346 41 1 -0.000000415 0.000003201 0.000000534 42 1 0.000000301 -0.000002274 0.000002828 43 1 0.000000411 -0.000003338 -0.000001703 44 1 -0.000000160 0.000001232 0.000004987 45 1 0.000000303 -0.000002224 -0.000001780 46 1 -0.000000160 0.000001225 -0.000000299 47 1 0.000000197 -0.000001213 -0.000001311 48 1 -0.000000275 0.000002268 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000136 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 95 101 102 120 144 162 163 187 DE= 3.18D-11 DEPred=-6.40D-12 R=-4.97D+00 Trust test=-4.97D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00155 0.00264 0.00291 0.00479 0.00540 Eigenvalues --- 0.00621 0.00998 0.01128 0.01503 0.01700 Eigenvalues --- 0.01762 0.01831 0.01875 0.02020 0.02099 Eigenvalues --- 0.02140 0.02152 0.02183 0.02188 0.02196 Eigenvalues --- 0.02215 0.02217 0.02228 0.02265 0.02267 Eigenvalues --- 0.02282 0.02289 0.02336 0.02403 0.02517 Eigenvalues --- 0.02536 0.02738 0.02953 0.03975 0.04381 Eigenvalues --- 0.04871 0.05221 0.05522 0.05576 0.05637 Eigenvalues --- 0.05682 0.05917 0.06533 0.06648 0.07531 Eigenvalues --- 0.08024 0.08346 0.08889 0.09286 0.12434 Eigenvalues --- 0.13003 0.14756 0.15313 0.15544 0.15717 Eigenvalues --- 0.15848 0.15987 0.15992 0.16004 0.16016 Eigenvalues --- 0.16044 0.16066 0.16177 0.16415 0.16534 Eigenvalues --- 0.17561 0.19963 0.20675 0.21781 0.21968 Eigenvalues --- 0.22270 0.22653 0.23041 0.23394 0.23686 Eigenvalues --- 0.24238 0.24427 0.24515 0.24967 0.25096 Eigenvalues --- 0.25283 0.25451 0.26033 0.26278 0.27358 Eigenvalues --- 0.28781 0.29998 0.30206 0.31469 0.32650 Eigenvalues --- 0.32796 0.33704 0.34052 0.34470 0.34526 Eigenvalues --- 0.34678 0.34736 0.35009 0.35164 0.35303 Eigenvalues --- 0.35503 0.35523 0.35548 0.35675 0.35702 Eigenvalues --- 0.35776 0.35878 0.36060 0.36199 0.37276 Eigenvalues --- 0.37623 0.39072 0.41870 0.42205 0.43069 Eigenvalues --- 0.43496 0.43903 0.44924 0.46067 0.46253 Eigenvalues --- 0.46722 0.47248 0.47474 0.47923 0.47971 Eigenvalues --- 0.49027 0.49690 0.50635 0.51391 0.51919 Eigenvalues --- 0.53085 0.53902 0.55599 0.56117 0.62131 Eigenvalues --- 0.64598 0.69497 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.81408058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14651 0.85349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.787984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710360 2.595253 2 9 0 -3.549835 -0.978238 1.772329 3 9 0 -6.993183 -0.952005 -1.392032 4 8 0 -0.814881 0.230092 -1.271348 5 7 0 -2.110096 2.017351 0.699228 6 7 0 1.553246 -1.056712 0.251094 7 7 0 -1.842807 2.724438 -0.423196 8 7 0 -3.649913 3.570803 0.627729 9 7 0 8.624530 1.004045 -1.667011 10 6 0 -1.512281 -0.225101 -0.138764 11 6 0 -0.879976 -1.585522 0.283935 12 6 0 -1.358424 0.815106 0.998553 13 6 0 -2.998292 -0.432522 -0.467526 14 6 0 -0.817006 -2.562801 -0.894332 15 6 0 0.486859 -1.414906 0.895941 16 6 0 -3.943199 -0.794316 0.490853 17 6 0 -3.470595 -0.256785 -1.768118 18 6 0 2.655283 -0.987998 1.077176 19 6 0 -5.286950 -0.974747 0.214108 20 6 0 -4.810334 -0.427866 -2.099010 21 6 0 -3.193772 2.528164 1.301876 22 6 0 2.412474 -1.306162 2.384750 23 6 0 -5.696816 -0.783863 -1.096141 24 6 0 3.949629 -0.574727 0.501323 25 6 0 -2.793035 3.643553 -0.419571 26 6 0 5.148117 -0.723174 1.210019 27 6 0 3.983971 -0.018703 -0.783115 28 6 0 6.352229 -0.316855 0.657971 29 6 0 5.183006 0.389085 -1.346124 30 6 0 6.372912 0.242784 -0.624789 31 6 0 7.618186 0.663625 -1.201716 32 1 0 -1.534004 -2.002955 1.054643 33 1 0 -0.303018 1.077065 1.095203 34 1 0 -1.721731 0.427243 1.949159 35 1 0 -0.154822 -2.176453 -1.669795 36 1 0 -1.811703 -2.712819 -1.320744 37 1 0 -0.436259 -3.529571 -0.556729 38 1 0 -1.005256 1.178554 -1.369897 39 1 0 -2.756050 0.014973 -2.535250 40 1 0 -5.984593 -1.252080 0.993853 41 1 0 -5.164897 -0.289053 -3.112969 42 1 0 -3.601845 2.117721 2.214112 43 1 0 3.096832 -1.312815 3.220007 44 1 0 -2.862550 4.390562 -1.196909 45 1 0 5.149733 -1.171019 2.197624 46 1 0 3.056677 0.090805 -1.332849 47 1 0 7.276212 -0.436412 1.212075 48 1 0 5.201966 0.821389 -2.340104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603203 4.266615 6.291530 0.000000 5 N 5.071087 3.492556 6.085637 2.958892 0.000000 6 N 2.560267 5.325574 8.703579 3.095435 4.803203 7 N 5.961707 4.630776 6.401660 2.828030 1.353237 8 N 7.154740 4.691897 5.976009 4.775379 2.188461 9 N 9.349831 12.805220 15.742132 9.479347 11.038935 10 C 3.851545 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370362 2.391568 3.829668 12 C 3.661434 2.935489 6.370879 2.406270 1.449137 13 C 5.012203 2.370433 4.133248 2.419188 2.855184 14 C 3.922253 4.134038 6.402151 2.818226 5.018895 15 C 1.745966 4.153748 7.835823 3.016237 4.308509 16 C 5.231406 1.353049 3.587831 3.733784 3.362908 17 C 6.247538 3.614075 3.610181 2.745295 3.620835 18 C 2.535068 6.243943 9.959477 4.363638 5.646574 19 C 6.538404 2.333588 2.343382 4.863910 4.390944 20 C 7.394978 4.108410 2.353587 4.132987 4.593528 21 C 5.937451 3.555695 5.814142 4.190673 1.341070 22 C 1.716224 6.002643 10.141790 5.113017 5.860065 23 C 7.493174 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617101 11.111808 5.146906 6.593807 25 C 7.096648 5.170892 6.301276 4.036128 2.088695 26 C 4.708263 8.719840 12.419107 6.528647 7.775155 27 C 4.968183 8.013066 11.033574 4.830036 6.593975 28 C 6.082093 9.986496 13.516877 7.442371 8.778449 29 C 6.286813 9.373197 12.249907 6.000459 7.747519 30 C 6.761081 10.280952 13.441305 7.216825 8.767185 31 C 8.192485 11.673275 14.701653 8.444490 10.004281 32 H 2.777002 2.372486 6.073990 3.303615 4.076893 33 H 3.338465 3.901870 7.420362 2.565137 2.075202 34 H 3.336939 2.312706 6.391721 3.351554 2.059514 35 H 4.386441 4.980969 6.952670 2.527034 5.198399 36 H 4.789846 3.949300 5.472960 3.107542 5.152070 37 H 3.830202 4.650609 7.094705 3.845660 5.928533 38 H 5.213140 4.582600 6.355710 0.972386 2.491090 39 H 6.453403 4.491302 4.493918 2.326341 3.858576 40 H 6.945157 2.570810 2.607633 5.835572 5.078160 41 H 8.347634 5.191295 2.596876 4.752233 5.402235 42 H 5.814337 3.127753 5.824832 4.845487 2.128442 43 H 2.453393 6.810718 11.099977 6.152587 6.675060 44 H 8.044198 6.173553 6.755978 4.637672 3.129482 45 H 4.442694 8.712091 12.664282 7.040845 8.069450 46 H 4.894765 7.377735 10.103992 3.874550 5.876773 47 H 6.784173 10.854066 14.514230 8.489841 9.715284 48 H 7.107570 9.835892 12.359831 6.139569 8.008378 6 7 8 9 10 6 N 0.000000 7 N 5.126884 0.000000 8 N 6.973421 2.255306 0.000000 9 N 7.611104 10.680449 12.748177 0.000000 10 C 3.200160 2.981598 4.423332 10.324790 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541217 2.429310 3.603095 10.334424 1.548933 13 C 4.650002 3.362068 4.201285 11.772530 1.536012 14 C 3.032887 5.406397 6.925541 10.122353 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507925 4.198661 4.377101 12.877822 2.574837 17 C 5.473214 3.653245 4.519145 12.161084 2.547702 18 C 1.378992 6.022135 7.793597 6.865181 4.407847 19 C 6.840787 5.094334 4.849020 14.176865 3.864532 20 C 6.812751 4.642368 4.977050 13.517861 3.841982 21 C 6.040667 2.199887 1.322737 12.280452 3.533175 22 C 2.313652 6.499055 7.976493 7.768106 4.789626 23 C 7.379220 5.254942 5.111228 14.443804 4.328870 24 C 2.457148 6.729899 8.657622 5.389703 5.510391 25 C 6.436803 1.322013 1.355127 11.784902 4.084809 26 C 3.735490 7.964072 9.807274 4.831773 6.813824 27 C 2.838217 6.450249 8.552848 4.833433 5.537741 28 C 4.872698 8.807781 10.731153 3.509084 7.905298 29 C 4.220971 7.461081 9.593742 3.510731 6.830945 30 C 5.068041 8.584712 10.634920 2.595290 7.914001 31 C 6.469445 9.714084 11.780008 1.159791 9.234995 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951480 2.718515 4.199877 9.345388 2.163476 34 H 3.976307 3.304518 3.917401 10.975177 2.197464 35 H 2.803771 5.331232 7.108110 9.337697 2.827459 36 H 4.066478 5.510927 6.830773 11.083769 2.770463 37 H 3.275018 6.411617 7.883262 10.192365 3.500292 38 H 3.764300 1.996870 4.087490 9.635949 1.934687 39 H 5.242351 3.554712 4.842246 11.456426 2.710671 40 H 7.576864 5.913976 5.370752 15.019879 4.726424 41 H 7.552461 5.229941 5.584486 13.925200 4.710794 42 H 6.364387 3.227649 2.151829 12.875855 3.923152 43 H 3.355993 7.346589 8.722854 7.733449 5.805892 44 H 7.160221 2.101066 2.149709 11.985095 4.924149 45 H 4.091059 8.422524 10.118459 5.633873 7.122915 46 H 2.466977 5.636349 7.805933 5.652138 4.732971 47 H 5.836146 9.788851 11.652443 3.490274 8.894214 48 H 4.853321 7.544863 9.732577 3.492902 7.142979 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491618 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400819 5.887067 4.292277 2.217467 19 C 4.449645 4.387738 2.448794 4.871442 5.830566 20 C 4.739863 4.801620 2.438290 4.685708 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543236 6.178601 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197874 6.527207 24 C 4.939033 5.509473 7.016586 5.349869 3.585024 25 C 5.612302 3.474089 4.081521 6.530614 6.170597 26 C 6.159479 6.689253 8.322416 6.587504 4.722760 27 C 5.220297 5.693045 7.001631 5.434536 4.122912 28 C 7.352157 7.800738 9.418724 7.671497 5.972011 29 C 6.581483 6.961991 8.269256 6.702081 5.507725 30 C 7.534777 7.920628 9.396820 7.722622 6.301284 31 C 8.915412 9.243574 10.698138 9.036414 7.718567 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621741 34 H 2.744585 1.089074 2.865164 4.224255 3.062784 35 H 2.166127 4.185471 3.545712 1.090457 2.752219 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776154 3.753194 39 H 3.745536 3.883469 2.129417 3.619036 4.932958 40 H 5.164521 5.067023 3.424223 5.655721 6.474240 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984793 2.864843 3.749559 6.270968 5.561881 43 H 4.950746 5.414075 7.177976 5.814497 3.496236 44 H 6.468159 4.457167 4.879812 7.254314 7.021539 45 H 6.339670 6.909311 8.604575 6.862888 4.847294 46 H 4.573981 5.045113 6.138835 4.715861 3.720031 47 H 8.288867 8.727476 10.410884 8.628944 6.866783 48 H 7.047611 7.361072 8.504297 7.054858 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793875 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132486 2.424203 0.000000 21 C 3.501182 4.154207 6.828275 4.223153 4.787213 22 C 6.651572 7.277225 1.367456 8.006413 8.546605 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895889 7.766026 1.475713 9.249697 9.138941 25 C 4.674016 4.182141 7.305866 5.286762 4.844219 26 C 9.119994 9.130663 2.510378 10.485502 10.497981 27 C 8.066262 7.523128 2.483067 9.373284 8.901617 28 C 10.307849 10.118171 3.780685 11.666205 11.498525 29 C 9.384164 8.687924 3.762728 10.673066 10.054903 30 C 10.427961 9.922267 4.269926 11.753234 11.299915 31 C 11.775228 11.141320 5.705402 13.085540 12.508580 32 H 2.753704 3.842847 4.310542 3.980994 4.812564 33 H 4.137417 4.473400 3.607818 5.461303 5.725706 34 H 2.924685 4.164681 4.682042 4.205563 5.163173 35 H 4.574987 3.832642 4.105479 5.597493 4.991551 36 H 3.392022 2.997360 5.355277 4.177799 3.849480 37 H 4.569210 4.624477 4.322832 5.536291 5.579582 38 H 3.998264 2.880395 4.907307 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400897 4.638282 7.077412 4.050055 5.152036 43 H 7.568299 8.314305 2.211831 8.912772 9.570702 44 H 5.558714 4.721635 8.034105 6.054357 5.274931 45 H 9.259395 9.532732 2.740654 10.625310 10.872731 46 H 7.287495 6.550996 2.670796 8.552461 7.921229 47 H 11.248264 11.153819 4.655688 12.614230 12.531877 48 H 9.708700 8.758021 4.630040 10.943832 10.092815 21 22 23 24 25 21 C 0.000000 22 C 6.877839 0.000000 23 C 4.794292 8.840247 0.000000 24 C 7.829240 2.538727 9.780057 0.000000 25 C 2.089990 7.711110 5.337762 8.006587 0.000000 26 C 8.953589 3.033745 11.087589 1.400236 9.207918 27 C 7.896437 3.763312 9.716022 1.400044 7.711815 28 C 9.981728 4.413861 12.185011 2.421472 10.024060 29 C 9.042012 4.946628 10.945722 2.421408 8.664138 30 C 10.022796 5.209763 12.122479 2.794415 9.778646 31 C 11.253574 6.621347 13.393866 4.229914 10.857497 32 H 4.831873 4.222486 4.841597 5.693525 5.970051 33 H 3.241121 3.836222 6.112127 4.600664 3.883502 34 H 2.645705 4.504007 5.151886 5.938392 4.135604 35 H 6.340306 4.877268 5.743003 4.911801 6.511198 36 H 6.021308 5.792498 4.343434 6.409704 6.494504 37 H 6.910460 4.659520 5.958468 5.393199 7.551617 38 H 3.708022 5.652616 5.092815 5.579099 3.189905 39 H 4.607739 7.257095 3.370056 7.384757 4.200482 40 H 4.708907 8.511654 2.161045 9.969461 6.012573 41 H 5.595793 9.416792 2.143682 9.809143 5.324050 42 H 1.080353 6.922725 4.875024 8.198029 3.149384 43 H 7.616039 1.079835 9.810054 2.943345 8.514848 44 H 3.134033 8.550253 5.900670 8.599062 1.080329 45 H 9.170628 2.746974 11.342240 2.161770 9.649735 46 H 7.207677 4.023313 8.800268 2.145806 6.904725 47 H 10.881974 5.078147 13.181352 3.404476 10.986269 48 H 9.309432 5.884894 11.086375 3.404585 8.693279 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805345 6.145133 8.074216 7.523547 8.389467 33 H 5.741856 4.806980 6.813700 6.043993 6.944238 34 H 7.004613 6.341863 8.210340 7.650866 8.496027 35 H 6.206972 4.750967 7.156697 5.931201 7.039606 36 H 7.668281 6.413824 8.735316 7.651693 8.729711 37 H 6.494807 5.649414 7.607931 6.896024 7.784607 38 H 6.938050 5.164312 7.776959 6.238462 7.474504 39 H 8.777684 6.964121 9.657511 8.036329 9.329507 40 H 11.147363 10.200544 12.376779 11.527540 12.552392 41 H 11.190841 9.444738 12.118785 10.519539 11.815029 42 H 9.254227 8.431624 10.364957 9.635200 10.539000 43 H 2.931808 4.299619 4.260702 5.300768 5.285362 44 H 9.803794 8.153999 10.512493 8.986938 10.140273 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257859 3.317151 0.000000 34 H 9.859916 2.596394 1.778836 0.000000 35 H 8.288835 3.058563 4.272301 4.725597 0.000000 36 H 10.016853 2.494692 4.740901 4.534352 1.776170 37 H 9.103460 2.476313 4.895685 4.856778 1.774556 38 H 8.640439 4.034845 2.565182 3.477635 3.474083 39 H 10.479686 4.295668 4.508391 4.620574 3.509665 40 H 13.911364 4.513895 6.141293 4.680249 6.475780 41 H 12.960234 5.787040 6.573648 6.163896 5.544897 42 H 11.818265 4.753978 3.635544 2.542193 6.738445 43 H 6.625752 5.158462 4.667472 5.278390 5.935426 44 H 11.123664 6.907357 4.773285 5.187207 7.119067 45 H 4.584178 6.831608 6.000143 7.059263 6.641245 46 H 4.599205 5.581962 4.260950 5.806716 3.945594 47 H 2.674587 8.949791 7.729748 9.069299 8.158013 48 H 2.675619 8.054472 6.493963 8.154184 6.175074 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131719 4.675443 2.403590 0.000000 40 H 4.990404 6.194779 6.024043 4.948079 0.000000 41 H 4.508949 6.276571 4.742866 2.495743 4.297129 42 H 6.247714 7.042046 4.524316 5.262447 4.303728 43 H 6.831701 5.626764 6.640878 8.315180 9.350493 44 H 7.181757 8.308143 3.714359 4.576929 6.810728 45 H 7.950953 6.659770 7.492102 9.290214 11.199503 46 H 5.617969 5.090195 4.205219 5.936270 9.431937 47 H 9.705020 8.495794 8.823685 10.718790 13.287659 48 H 7.919676 7.341720 6.292731 8.001150 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459963 7.592936 0.000000 44 H 5.556157 4.165025 9.356917 0.000000 45 H 11.634941 9.349129 2.297777 10.327184 0.000000 46 H 8.420653 7.811865 4.764478 7.317352 4.293870 47 H 13.172278 11.218726 4.718802 11.484658 2.456189 48 H 10.454771 9.996422 6.316743 8.892823 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627323671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205883059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 2451 691. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3303 2949. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000373 -0.000002693 -0.000001785 2 9 0.000000269 -0.000001798 -0.000000327 3 9 -0.000000269 0.000001449 0.000000074 4 8 -0.000000097 0.000001308 0.000000434 5 7 0.000000170 -0.000000465 0.000002326 6 7 0.000000121 -0.000000201 -0.000001187 7 7 -0.000000060 0.000000504 0.000003033 8 7 0.000000159 -0.000000573 0.000004287 9 7 -0.000000316 0.000001596 -0.000000019 10 6 -0.000000063 0.000000075 0.000000079 11 6 0.000000020 -0.000000223 -0.000001487 12 6 0.000000179 -0.000001132 0.000001082 13 6 -0.000000048 0.000000466 0.000000069 14 6 -0.000000167 0.000000900 -0.000002408 15 6 0.000000066 -0.000000973 -0.000001348 16 6 0.000000100 -0.000000507 -0.000000184 17 6 -0.000000257 0.000001837 0.000000277 18 6 0.000000271 -0.000001186 -0.000001187 19 6 -0.000000160 -0.000000193 -0.000000302 20 6 -0.000000365 0.000002125 0.000000348 21 6 0.000000042 -0.000001435 0.000003170 22 6 0.000000334 -0.000002443 -0.000001673 23 6 0.000000044 0.000001140 0.000000158 24 6 0.000000051 -0.000000600 -0.000001041 25 6 0.000000126 0.000000146 0.000004228 26 6 0.000000046 -0.000001354 -0.000001458 27 6 -0.000000166 0.000000757 -0.000000298 28 6 0.000000049 -0.000000790 -0.000001118 29 6 -0.000000210 0.000001368 -0.000000222 30 6 -0.000000098 0.000000547 -0.000000467 31 6 0.000000079 0.000001223 -0.000000424 32 1 0.000000119 -0.000001126 -0.000001700 33 1 0.000000191 -0.000001145 0.000001225 34 1 0.000000254 -0.000002016 0.000000819 35 1 -0.000000238 0.000001684 -0.000002109 36 1 -0.000000208 0.000001333 -0.000002433 37 1 -0.000000083 0.000000530 -0.000003465 38 1 -0.000000161 0.000001417 0.000001461 39 1 -0.000000373 0.000002570 0.000000486 40 1 0.000000164 -0.000000991 -0.000000345 41 1 -0.000000412 0.000003194 0.000000536 42 1 0.000000272 -0.000002256 0.000002846 43 1 0.000000402 -0.000003335 -0.000001717 44 1 -0.000000156 0.000001223 0.000005004 45 1 0.000000314 -0.000002340 -0.000001821 46 1 -0.000000191 0.000001344 -0.000000252 47 1 0.000000199 -0.000001345 -0.000001362 48 1 -0.000000313 0.000002382 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005004 RMS 0.000001372 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 0.000000072 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 95 101 102 120 144 162 163 188 DE= 2.68D-11 DEPred=-3.79D-11 R=-7.08D-01 Trust test=-7.08D-01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00138 0.00268 0.00303 0.00441 0.00553 Eigenvalues --- 0.00611 0.01000 0.01122 0.01511 0.01746 Eigenvalues --- 0.01750 0.01882 0.01906 0.02052 0.02094 Eigenvalues --- 0.02132 0.02152 0.02184 0.02189 0.02195 Eigenvalues --- 0.02215 0.02218 0.02234 0.02263 0.02275 Eigenvalues --- 0.02282 0.02326 0.02376 0.02411 0.02470 Eigenvalues --- 0.02535 0.02759 0.02997 0.03924 0.04548 Eigenvalues --- 0.04973 0.05206 0.05581 0.05592 0.05655 Eigenvalues --- 0.05695 0.05898 0.06490 0.06788 0.07059 Eigenvalues --- 0.07858 0.08246 0.08617 0.09255 0.12481 Eigenvalues --- 0.12907 0.14219 0.14898 0.15471 0.15573 Eigenvalues --- 0.15895 0.15978 0.15992 0.16001 0.16013 Eigenvalues --- 0.16043 0.16061 0.16125 0.16422 0.16636 Eigenvalues --- 0.17570 0.19116 0.19761 0.21230 0.21828 Eigenvalues --- 0.22183 0.22552 0.22764 0.23199 0.23791 Eigenvalues --- 0.24183 0.24300 0.24488 0.24968 0.25059 Eigenvalues --- 0.25210 0.25457 0.25854 0.26363 0.27327 Eigenvalues --- 0.27988 0.29617 0.29645 0.31667 0.32194 Eigenvalues --- 0.32708 0.33213 0.33790 0.34377 0.34527 Eigenvalues --- 0.34606 0.34686 0.34792 0.35098 0.35366 Eigenvalues --- 0.35500 0.35513 0.35568 0.35610 0.35681 Eigenvalues --- 0.35713 0.35900 0.36038 0.36130 0.36970 Eigenvalues --- 0.37219 0.39347 0.41954 0.42314 0.42758 Eigenvalues --- 0.43107 0.43896 0.45059 0.45800 0.46161 Eigenvalues --- 0.46693 0.47279 0.47335 0.47695 0.47914 Eigenvalues --- 0.48558 0.49133 0.49792 0.51163 0.51897 Eigenvalues --- 0.53117 0.53679 0.55246 0.55996 0.61673 Eigenvalues --- 0.64645 0.70374 1.28257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.03589985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72734 0.27266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 -0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 0.00000 -0.00000 0.00000 2.11144 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 -0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 -0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 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0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.421235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710383 2.595247 2 9 0 -3.549829 -0.978217 1.772336 3 9 0 -6.993191 -0.951995 -1.392011 4 8 0 -0.814882 0.230079 -1.271361 5 7 0 -2.110080 2.017350 0.699216 6 7 0 1.553242 -1.056713 0.251094 7 7 0 -1.842797 2.724431 -0.423213 8 7 0 -3.649893 3.570805 0.627721 9 7 0 8.624521 1.004074 -1.666996 10 6 0 -1.512280 -0.225107 -0.138773 11 6 0 -0.879979 -1.585529 0.283929 12 6 0 -1.358411 0.815103 0.998541 13 6 0 -2.998293 -0.432523 -0.467526 14 6 0 -0.817009 -2.562810 -0.894336 15 6 0 0.486855 -1.414914 0.895937 16 6 0 -3.943198 -0.794304 0.490860 17 6 0 -3.470601 -0.256795 -1.768118 18 6 0 2.655279 -0.988005 1.077176 19 6 0 -5.286951 -0.974731 0.214123 20 6 0 -4.810342 -0.427872 -2.099002 21 6 0 -3.193752 2.528168 1.301869 22 6 0 2.412470 -1.306181 2.384747 23 6 0 -5.696821 -0.783857 -1.096126 24 6 0 3.949623 -0.574726 0.501327 25 6 0 -2.793022 3.643548 -0.419585 26 6 0 5.148113 -0.723183 1.210018 27 6 0 3.983963 -0.018685 -0.783103 28 6 0 6.352224 -0.316856 0.657974 29 6 0 5.182997 0.389111 -1.346109 30 6 0 6.372904 0.242800 -0.624779 31 6 0 7.618178 0.663649 -1.201704 32 1 0 -1.534009 -2.002959 1.054638 33 1 0 -0.303003 1.077057 1.095182 34 1 0 -1.721714 0.427244 1.949151 35 1 0 -0.154822 -2.176465 -1.669798 36 1 0 -1.811705 -2.712826 -1.320750 37 1 0 -0.436264 -3.529581 -0.556731 38 1 0 -1.005255 1.178541 -1.369913 39 1 0 -2.756058 0.014953 -2.535255 40 1 0 -5.984592 -1.252054 0.993873 41 1 0 -5.164909 -0.289067 -3.112961 42 1 0 -3.601821 2.117730 2.214109 43 1 0 3.096828 -1.312840 3.220004 44 1 0 -2.862540 4.390555 -1.196925 45 1 0 5.149731 -1.171041 2.197618 46 1 0 3.056668 0.090830 -1.332834 47 1 0 7.276208 -0.436420 1.212075 48 1 0 5.201955 0.821428 -2.340084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603213 4.266615 6.291531 0.000000 5 N 5.071095 3.492547 6.085640 2.958893 0.000000 6 N 2.560267 5.325568 8.703579 3.095435 4.803187 7 N 5.961719 4.630766 6.401659 2.828030 1.353237 8 N 7.154746 4.691882 5.976008 4.775380 2.188461 9 N 9.349832 12.805205 15.742133 9.479342 11.038902 10 C 3.851550 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116453 6.370361 2.391568 3.829667 12 C 3.661441 2.935484 6.370880 2.406269 1.449137 13 C 5.012203 2.370434 4.133248 2.419189 2.855185 14 C 3.922248 4.134051 6.402158 2.818223 5.018895 15 C 1.745966 4.153745 7.835821 3.016241 4.308504 16 C 5.231403 1.353050 3.587831 3.733784 3.362905 17 C 6.247539 3.614075 3.610181 2.745297 3.620841 18 C 2.535068 6.243934 9.959476 4.363642 5.646562 19 C 6.538399 2.333588 2.343382 4.863911 4.390942 20 C 7.394976 4.108410 2.353587 4.132988 4.593533 21 C 5.937455 3.555681 5.814143 4.190674 1.341071 22 C 1.716225 6.002634 10.141786 5.113025 5.860063 23 C 7.493169 3.588235 1.340296 4.989199 4.892313 24 C 3.982659 7.617089 11.111807 5.146907 6.593787 25 C 7.096658 5.170879 6.301274 4.036128 2.088695 26 C 4.708264 8.719830 12.419105 6.528649 7.775140 27 C 4.968182 8.013051 11.033574 4.830030 6.593942 28 C 6.082094 9.986484 13.516877 7.442371 8.778429 29 C 6.286812 9.373181 12.249907 6.000452 7.747483 30 C 6.761081 10.280938 13.441305 7.216821 8.767155 31 C 8.192486 11.673260 14.701654 8.444485 10.004249 32 H 2.777001 2.372492 6.073984 3.303615 4.076894 33 H 3.338479 3.901867 7.420364 2.565135 2.075203 34 H 3.336941 2.312702 6.391724 3.351554 2.059515 35 H 4.386436 4.980980 6.952682 2.527031 5.198398 36 H 4.789841 3.949320 5.472970 3.107537 5.152073 37 H 3.830192 4.650623 7.094711 3.845658 5.928533 38 H 5.213151 4.582597 6.355711 0.972386 2.491091 39 H 6.453405 4.491302 4.493918 2.326342 3.858585 40 H 6.945150 2.570810 2.607633 5.835572 5.078156 41 H 8.347632 5.191295 2.596876 4.752235 5.402243 42 H 5.814338 3.127739 5.824835 4.845488 2.128443 43 H 2.453393 6.810709 11.099972 6.152596 6.675060 44 H 8.044210 6.173540 6.755974 4.637672 3.129481 45 H 4.442695 8.712083 12.664280 7.040850 8.069443 46 H 4.894763 7.377719 10.103992 3.874541 5.876733 47 H 6.784174 10.854055 14.514229 8.489842 9.715267 48 H 7.107569 9.835875 12.359832 6.139559 8.008335 6 7 8 9 10 6 N 0.000000 7 N 5.126872 0.000000 8 N 6.973406 2.255307 0.000000 9 N 7.611104 10.680420 12.748141 0.000000 10 C 3.200154 2.981598 4.423331 10.324780 0.000000 11 C 2.490239 4.472452 5.863310 10.042294 1.558598 12 C 3.541199 2.429310 3.603095 10.334396 1.548933 13 C 4.650000 3.362067 4.201283 11.772525 1.536012 14 C 3.032891 5.406396 6.925542 10.122359 2.553259 15 C 1.296654 4.929667 6.483983 8.868018 2.546136 16 C 5.507921 4.198656 4.377092 12.877813 2.574837 17 C 5.473215 3.653248 4.519149 12.161085 2.547703 18 C 1.378991 6.022129 7.793584 6.865181 4.407844 19 C 6.840784 5.094330 4.849012 14.176859 3.864533 20 C 6.812752 4.642371 4.977055 13.517864 3.841982 21 C 6.040650 2.199887 1.322736 12.280415 3.533174 22 C 2.313651 6.499060 7.976490 7.768106 4.789628 23 C 7.379219 5.254941 5.111227 14.443803 4.328870 24 C 2.457147 6.729885 8.657601 5.389704 5.510386 25 C 6.436791 1.322013 1.355127 11.784870 4.084807 26 C 3.735488 7.964063 9.807258 4.831774 6.813820 27 C 2.838216 6.450220 8.552814 4.833434 5.537730 28 C 4.872697 8.807767 10.731131 3.509084 7.905293 29 C 4.220970 7.461048 9.593703 3.510732 6.830934 30 C 5.068040 8.584688 10.634888 2.595290 7.913992 31 C 6.469444 9.714057 11.779973 1.159790 9.234986 32 H 3.327489 4.962621 5.977129 10.938248 2.141368 33 H 2.951458 2.718516 4.199878 9.345354 2.163476 34 H 3.976287 3.304518 3.917401 10.975146 2.197464 35 H 2.803775 5.331230 7.108110 9.337703 2.827460 36 H 4.066482 5.510926 6.830776 11.083774 2.770464 37 H 3.275026 6.411616 7.883262 10.192377 3.500292 38 H 3.764297 1.996871 4.087491 9.635937 1.934686 39 H 5.242354 3.554720 4.842255 11.456431 2.710671 40 H 7.576861 5.913969 5.370740 15.019871 4.726424 41 H 7.552463 5.229946 5.584495 13.925208 4.710795 42 H 6.364368 3.227649 2.151829 12.875816 3.923152 43 H 3.355992 7.346596 8.722853 7.733451 5.805895 44 H 7.160211 2.101066 2.149709 11.985066 4.924148 45 H 4.091058 8.422524 10.118452 5.633873 7.122914 46 H 2.466976 5.636313 7.805893 5.652139 4.732957 47 H 5.836145 9.788841 11.652426 3.490275 8.894210 48 H 4.853320 7.544822 9.732530 3.492903 7.142965 11 12 13 14 15 11 C 0.000000 12 C 2.550020 0.000000 13 C 2.526136 2.528860 0.000000 14 C 1.532107 3.909782 3.078683 0.000000 15 C 1.507282 2.896293 3.869158 2.494555 0.000000 16 C 3.170515 3.086916 1.393641 3.849603 4.491616 17 C 3.561987 3.642075 1.394810 3.622534 4.909164 18 C 3.672101 4.400806 5.887065 4.292278 2.217467 19 C 4.449646 4.387738 2.448794 4.871453 5.830563 20 C 4.739861 4.801623 2.438290 4.685711 6.164756 21 C 4.828276 2.528849 3.454656 6.032436 5.409210 22 C 3.915571 4.543232 6.178600 4.770853 2.436467 23 C 5.074367 5.076032 2.792961 5.197881 6.527205 24 C 4.939033 5.509453 7.016583 5.349873 3.585024 25 C 5.612300 3.474089 4.081518 6.530613 6.170595 26 C 6.159478 6.689238 8.322413 6.587504 4.722760 27 C 5.220296 5.693015 7.001624 5.434545 4.122911 28 C 7.352157 7.800719 9.418721 7.671498 5.972011 29 C 6.581482 6.961959 8.269250 6.702090 5.507724 30 C 7.534776 7.920602 9.396815 7.722627 6.301283 31 C 8.915412 9.243547 10.698133 9.036420 7.718567 32 H 1.093615 2.824084 2.631991 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179835 2.621735 34 H 2.744583 1.089074 2.865166 4.224255 3.062774 35 H 2.166127 4.185467 3.545719 1.090457 2.752219 36 H 2.171154 4.246277 2.708462 1.092591 3.446978 37 H 2.164008 4.705901 4.020412 1.092515 2.726574 38 H 3.223503 2.422061 2.716989 3.776152 3.753196 39 H 3.745532 3.883473 2.129417 3.619032 4.932959 40 H 5.164523 5.067021 3.424223 5.655734 6.474237 41 H 5.619635 5.710785 3.422446 5.384834 7.020060 42 H 4.984791 2.864844 3.749560 6.270970 5.561872 43 H 4.950746 5.414074 7.177975 5.814494 3.496235 44 H 6.468157 4.457167 4.879809 7.254312 7.021538 45 H 6.339670 6.909303 8.604574 6.862885 4.847294 46 H 4.573979 5.045077 6.138827 4.715873 3.720030 47 H 8.288866 8.727460 10.410881 8.628944 6.866783 48 H 7.047609 7.361036 8.504288 7.054869 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627306 6.793877 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501175 4.154213 6.828259 4.223148 4.787218 22 C 6.651567 7.277226 1.367455 8.006407 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895882 7.766028 1.475713 9.249692 9.138943 25 C 4.674007 4.182144 7.305858 5.286754 4.844222 26 C 9.119988 9.130664 2.510378 10.485497 10.497983 27 C 8.066253 7.523129 2.483067 9.373277 8.901619 28 C 10.307842 10.118173 3.780685 11.666199 11.498527 29 C 9.384154 8.687925 3.762727 10.673059 10.054906 30 C 10.427953 9.922268 4.269926 11.753228 11.299918 31 C 11.775220 11.141321 5.705402 13.085534 12.508584 32 H 2.753703 3.842840 4.310542 3.980991 4.812556 33 H 4.137416 4.473402 3.607802 5.461303 5.725708 34 H 2.924685 4.164685 4.682022 4.205564 5.163176 35 H 4.574998 3.832648 4.105481 5.597506 4.991559 36 H 3.392038 2.997359 5.355278 4.177816 3.849482 37 H 4.569220 4.624476 4.322835 5.536301 5.579583 38 H 3.998263 2.880397 4.907308 5.047640 4.194142 39 H 3.349861 1.083013 6.583171 3.865743 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400892 4.638288 7.077394 4.050052 5.152043 43 H 7.568293 8.314307 2.211831 8.912765 9.570702 44 H 5.558705 4.721638 8.034101 6.054347 5.274933 45 H 9.259390 9.532734 2.740654 10.625306 10.872732 46 H 7.287485 6.550996 2.670795 8.552454 7.921232 47 H 11.248258 11.153821 4.655688 12.614224 12.531880 48 H 9.708689 8.758021 4.630040 10.943825 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794293 8.840244 0.000000 24 C 7.829216 2.538727 9.780056 0.000000 25 C 2.089990 7.711112 5.337759 8.006571 0.000000 26 C 8.953571 3.033746 11.087587 1.400235 9.207908 27 C 7.896402 3.763311 9.716021 1.400044 7.711785 28 C 9.981705 4.413862 12.185010 2.421472 10.024044 29 C 9.041973 4.946627 10.945720 2.421407 8.664103 30 C 10.022764 5.209763 12.122478 2.794415 9.778619 31 C 11.253538 6.621348 13.393865 4.229914 10.857467 32 H 4.831871 4.222486 4.841591 5.693525 5.970049 33 H 3.241122 3.836222 6.112128 4.600639 3.883502 34 H 2.645705 4.503996 5.151889 5.938367 4.135604 35 H 6.340305 4.877266 5.743015 4.911804 6.511197 36 H 6.021313 5.792497 4.343444 6.409707 6.494504 37 H 6.910460 4.659516 5.958474 5.393205 7.551615 38 H 3.708022 5.652625 5.092815 5.579095 3.189905 39 H 4.607748 7.257100 3.370056 7.384762 4.200491 40 H 4.708899 8.511646 2.161045 9.969454 6.012562 41 H 5.595801 9.416793 2.143682 9.809148 5.324057 42 H 1.080353 6.922715 4.875027 8.198003 3.149384 43 H 7.616034 1.079835 9.810049 2.943345 8.514853 44 H 3.134032 8.550258 5.900665 8.599049 1.080329 45 H 9.170618 2.746976 11.342238 2.161770 9.649733 46 H 7.207636 4.023312 8.800266 2.145806 6.904687 47 H 10.881954 5.078149 13.181351 3.404476 10.986258 48 H 9.309386 5.884893 11.086374 3.404585 8.693235 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145132 8.074216 7.523546 8.389467 33 H 5.741839 4.806941 6.813677 6.043953 6.944206 34 H 7.004592 6.341830 8.210317 7.650831 8.495997 35 H 6.206971 4.750977 7.156697 5.931211 7.039611 36 H 7.668281 6.413831 8.735317 7.651700 8.729716 37 H 6.494809 5.649428 7.607936 6.896039 7.784617 38 H 6.938050 5.164299 7.776956 6.238447 7.474495 39 H 8.777689 6.964125 9.657516 8.036333 9.329511 40 H 11.147356 10.200535 12.376771 11.527531 12.552384 41 H 11.190845 9.444744 12.118790 10.519545 11.815035 42 H 9.254205 8.431587 10.364930 9.635159 10.538965 43 H 2.931810 4.299618 4.260704 5.300767 5.285362 44 H 9.803788 8.153971 10.512481 8.986906 10.140249 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257826 3.317155 0.000000 34 H 9.859885 2.596396 1.778836 0.000000 35 H 8.288840 3.058564 4.272292 4.725594 0.000000 36 H 10.016858 2.494693 4.740899 4.534357 1.776170 37 H 9.103471 2.476313 4.895680 4.856777 1.774556 38 H 8.640428 4.034844 2.565181 3.477635 3.474080 39 H 10.479691 4.295660 4.508393 4.620578 3.509666 40 H 13.911355 4.513894 6.141292 4.680248 6.475793 41 H 12.960242 5.787032 6.573651 6.163900 5.544904 42 H 11.818227 4.753976 3.635546 2.542193 6.738445 43 H 6.625754 5.158461 4.667475 5.278380 5.935423 44 H 11.123637 6.907355 4.773286 5.187207 7.119066 45 H 4.584179 6.831608 6.000135 7.059250 6.641240 46 H 4.599205 5.581961 4.260903 5.806679 3.945610 47 H 2.674588 8.949791 7.729730 9.069278 8.158012 48 H 2.675619 8.054471 6.493917 8.154146 6.175087 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811593 0.000000 39 H 3.131710 4.675438 2.403595 0.000000 40 H 4.990423 6.194791 6.024042 4.948079 0.000000 41 H 4.508948 6.276569 4.742869 2.495744 4.297129 42 H 6.247721 7.042046 4.524317 5.262456 4.303721 43 H 6.831699 5.626758 6.640889 8.315185 9.350483 44 H 7.181756 8.308141 3.714359 4.576937 6.810715 45 H 7.950950 6.659767 7.492107 9.290219 11.199496 46 H 5.617979 5.090214 4.205200 5.936274 9.431929 47 H 9.705019 8.495796 8.823684 10.718796 13.287652 48 H 7.919685 7.341739 6.292711 8.001153 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459964 7.592926 0.000000 44 H 5.556164 4.165024 9.356925 0.000000 45 H 11.634944 9.349115 2.297781 10.327186 0.000000 46 H 8.420659 7.811824 4.764477 7.317317 4.293870 47 H 13.172283 11.218702 4.718805 11.484650 2.456190 48 H 10.454778 9.996376 6.316743 8.892781 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634450486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7213009699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2793 2478. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000376 -0.000002581 -0.000001741 2 9 0.000000231 -0.000001874 -0.000000460 3 9 -0.000000223 0.000001443 0.000000071 4 8 -0.000000297 0.000001357 0.000000420 5 7 -0.000000122 -0.000000780 0.000002503 6 7 -0.000000035 -0.000000484 -0.000001233 7 7 0.000000040 0.000000481 0.000003306 8 7 0.000000082 -0.000000702 0.000004194 9 7 -0.000000263 0.000001584 -0.000000103 10 6 -0.000000033 0.000000148 0.000000164 11 6 0.000000080 -0.000000443 -0.000001397 12 6 0.000000087 -0.000000915 0.000001105 13 6 -0.000000006 0.000000478 0.000000056 14 6 -0.000000148 0.000000964 -0.000002375 15 6 0.000000127 -0.000001016 -0.000001447 16 6 0.000000100 -0.000000497 -0.000000175 17 6 -0.000000221 0.000001831 0.000000341 18 6 0.000000165 -0.000001065 -0.000001261 19 6 0.000000025 -0.000000253 -0.000000173 20 6 -0.000000270 0.000002186 0.000000302 21 6 0.000000364 -0.000001458 0.000003210 22 6 0.000000303 -0.000002477 -0.000001549 23 6 -0.000000141 0.000001112 0.000000126 24 6 0.000000124 -0.000000560 -0.000001033 25 6 -0.000000007 0.000000559 0.000004034 26 6 0.000000127 -0.000001240 -0.000001325 27 6 -0.000000077 0.000000702 -0.000000470 28 6 0.000000125 -0.000000699 -0.000001080 29 6 -0.000000200 0.000001258 -0.000000331 30 6 -0.000000208 0.000000512 -0.000000540 31 6 0.000000016 0.000001219 -0.000000250 32 1 0.000000182 -0.000001128 -0.000001761 33 1 0.000000123 -0.000001121 0.000001238 34 1 0.000000284 -0.000001969 0.000000729 35 1 -0.000000276 0.000001666 -0.000002090 36 1 -0.000000244 0.000001345 -0.000002450 37 1 -0.000000103 0.000000548 -0.000003453 38 1 -0.000000143 0.000001384 0.000001402 39 1 -0.000000316 0.000002657 0.000000496 40 1 0.000000145 -0.000001030 -0.000000362 41 1 -0.000000432 0.000003220 0.000000520 42 1 0.000000328 -0.000002303 0.000002731 43 1 0.000000460 -0.000003332 -0.000001667 44 1 -0.000000123 0.000001251 0.000004961 45 1 0.000000290 -0.000002266 -0.000001792 46 1 -0.000000171 0.000001295 -0.000000256 47 1 0.000000167 -0.000001277 -0.000001347 48 1 -0.000000291 0.000002273 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000098 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 95 101 102 120 144 162 163 189 DE= -3.64D-11 DEPred=-1.42D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00175 0.00250 0.00276 0.00451 0.00529 Eigenvalues --- 0.00609 0.00994 0.01127 0.01549 0.01711 Eigenvalues --- 0.01720 0.01863 0.01909 0.02042 0.02099 Eigenvalues --- 0.02147 0.02154 0.02183 0.02190 0.02195 Eigenvalues --- 0.02217 0.02222 0.02233 0.02264 0.02272 Eigenvalues --- 0.02283 0.02310 0.02351 0.02393 0.02515 Eigenvalues --- 0.02544 0.02768 0.03109 0.03933 0.04433 Eigenvalues --- 0.04987 0.05258 0.05565 0.05603 0.05624 Eigenvalues --- 0.05687 0.05968 0.06545 0.06888 0.07455 Eigenvalues --- 0.08132 0.08301 0.08689 0.09264 0.12432 Eigenvalues --- 0.13345 0.14716 0.14947 0.15486 0.15694 Eigenvalues --- 0.15884 0.15989 0.15996 0.16003 0.16014 Eigenvalues --- 0.16043 0.16060 0.16158 0.16454 0.16704 Eigenvalues --- 0.17828 0.19764 0.20157 0.21733 0.21884 Eigenvalues --- 0.22386 0.22690 0.23182 0.23258 0.23797 Eigenvalues --- 0.24162 0.24347 0.24592 0.24969 0.25059 Eigenvalues --- 0.25332 0.25488 0.25969 0.26480 0.27371 Eigenvalues --- 0.28622 0.29705 0.30082 0.31716 0.32413 Eigenvalues --- 0.32667 0.33558 0.33916 0.34450 0.34527 Eigenvalues --- 0.34629 0.34729 0.34880 0.35131 0.35376 Eigenvalues --- 0.35501 0.35523 0.35554 0.35664 0.35711 Eigenvalues --- 0.35757 0.35841 0.36039 0.36149 0.37073 Eigenvalues --- 0.38027 0.39311 0.41891 0.42169 0.42880 Eigenvalues --- 0.43287 0.43878 0.45045 0.46032 0.46387 Eigenvalues --- 0.46708 0.47171 0.47272 0.47882 0.47923 Eigenvalues --- 0.49053 0.49356 0.50305 0.51314 0.51958 Eigenvalues --- 0.53082 0.53804 0.55362 0.55980 0.61648 Eigenvalues --- 0.64672 0.70688 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.14847165D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34657 0.65343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.174426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710334 2.595262 2 9 0 -3.549839 -0.978250 1.772327 3 9 0 -6.993179 -0.952017 -1.392043 4 8 0 -0.814879 0.230098 -1.271340 5 7 0 -2.110107 2.017353 0.699229 6 7 0 1.553249 -1.056706 0.251099 7 7 0 -1.842812 2.724442 -0.423192 8 7 0 -3.649931 3.570798 0.627719 9 7 0 8.624537 1.004016 -1.667026 10 6 0 -1.512283 -0.225098 -0.138759 11 6 0 -0.879973 -1.585516 0.283942 12 6 0 -1.358434 0.815110 0.998559 13 6 0 -2.998291 -0.432523 -0.467525 14 6 0 -0.816999 -2.562796 -0.894324 15 6 0 0.486861 -1.414894 0.895948 16 6 0 -3.943200 -0.794324 0.490851 17 6 0 -3.470592 -0.256783 -1.768118 18 6 0 2.655286 -0.987987 1.077179 19 6 0 -5.286949 -0.974759 0.214102 20 6 0 -4.810330 -0.427867 -2.099013 21 6 0 -3.193791 2.528161 1.301868 22 6 0 2.412477 -1.306140 2.384756 23 6 0 -5.696813 -0.783872 -1.096148 24 6 0 3.949632 -0.574724 0.501324 25 6 0 -2.793044 3.643553 -0.419574 26 6 0 5.148124 -0.723199 1.210007 27 6 0 3.983971 -0.018680 -0.783106 28 6 0 6.352237 -0.316888 0.657956 29 6 0 5.183007 0.389101 -1.346119 30 6 0 6.372917 0.242772 -0.624796 31 6 0 7.618192 0.663603 -1.201727 32 1 0 -1.534000 -2.002951 1.054651 33 1 0 -0.303029 1.077072 1.095215 34 1 0 -1.721746 0.427246 1.949163 35 1 0 -0.154814 -2.176446 -1.669786 36 1 0 -1.811694 -2.712817 -1.320737 37 1 0 -0.436249 -3.529564 -0.556720 38 1 0 -1.005257 1.178560 -1.369890 39 1 0 -2.756046 0.014981 -2.535246 40 1 0 -5.984594 -1.252098 0.993843 41 1 0 -5.164890 -0.289051 -3.112973 42 1 0 -3.601871 2.117715 2.214101 43 1 0 3.096834 -1.312785 3.220013 44 1 0 -2.862555 4.390563 -1.196911 45 1 0 5.149742 -1.171061 2.197604 46 1 0 3.056674 0.090849 -1.332831 47 1 0 7.276223 -0.436467 1.212050 48 1 0 5.201965 0.821420 -2.340092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446288 0.000000 3 F 8.749419 4.676593 0.000000 4 O 4.603196 4.266616 6.291530 0.000000 5 N 5.071080 3.492564 6.085636 2.958891 0.000000 6 N 2.560267 5.325579 8.703580 3.095435 4.803211 7 N 5.961697 4.630785 6.401664 2.828030 1.353237 8 N 7.154735 4.691906 5.976003 4.775376 2.188461 9 N 9.349831 12.805231 15.742133 9.479352 11.038959 10 C 3.851541 2.893289 5.669158 1.405815 2.467428 11 C 2.835541 3.116447 6.370363 2.391567 3.829668 12 C 3.661427 2.935492 6.370877 2.406270 1.449137 13 C 5.012202 2.370434 4.133248 2.419189 2.855184 14 C 3.922257 4.134032 6.402151 2.818227 5.018895 15 C 1.745966 4.153750 7.835825 3.016234 4.308510 16 C 5.231408 1.353049 3.587831 3.733784 3.362912 17 C 6.247538 3.614075 3.610181 2.745296 3.620830 18 C 2.535068 6.243948 9.959479 4.363636 5.646582 19 C 6.538407 2.333588 2.343382 4.863911 4.390946 20 C 7.394980 4.108410 2.353587 4.132987 4.593524 21 C 5.937448 3.555702 5.814133 4.190670 1.341070 22 C 1.716225 6.002648 10.141793 5.113012 5.860066 23 C 7.493177 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617108 11.111809 5.146906 6.593820 25 C 7.096639 5.170902 6.301277 4.036126 2.088695 26 C 4.708263 8.719851 12.419108 6.528650 7.775181 27 C 4.968182 8.013070 11.033573 4.830034 6.593978 28 C 6.082093 9.986507 13.516879 7.442375 8.778477 29 C 6.286811 9.373203 12.249907 6.000460 7.747527 30 C 6.761080 10.280961 13.441306 7.216827 8.767205 31 C 8.192484 11.673285 14.701654 8.444493 10.004303 32 H 2.777004 2.372483 6.073995 3.303615 4.076894 33 H 3.338453 3.901871 7.420361 2.565139 2.075203 34 H 3.336938 2.312707 6.391716 3.351554 2.059515 35 H 4.386443 4.980964 6.952668 2.527034 5.198399 36 H 4.789849 3.949293 5.472959 3.107544 5.152070 37 H 3.830208 4.650603 7.094706 3.845661 5.928533 38 H 5.213131 4.582602 6.355710 0.972386 2.491088 39 H 6.453402 4.491303 4.493918 2.326341 3.858570 40 H 6.945161 2.570810 2.607632 5.835573 5.078164 41 H 8.347636 5.191295 2.596876 4.752234 5.402230 42 H 5.814339 3.127759 5.824818 4.845484 2.128442 43 H 2.453393 6.810725 11.099981 6.152580 6.675059 44 H 8.044188 6.173564 6.755982 4.637670 3.129482 45 H 4.442694 8.712103 12.664283 7.040847 8.069481 46 H 4.894763 7.377736 10.103990 3.874545 5.876760 47 H 6.784174 10.854080 14.514232 8.489846 9.715319 48 H 7.107568 9.835896 12.359830 6.139569 8.008378 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973429 2.255307 0.000000 9 N 7.611104 10.680468 12.748207 0.000000 10 C 3.200163 2.981600 4.423330 10.324797 0.000000 11 C 2.490238 4.472453 5.863311 10.042294 1.558598 12 C 3.541227 2.429310 3.603095 10.334445 1.548933 13 C 4.650004 3.362072 4.201282 11.772536 1.536012 14 C 3.032882 5.406399 6.925539 10.122342 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546136 16 C 5.507928 4.198669 4.377103 12.877829 2.574837 17 C 5.473215 3.653245 4.519134 12.161085 2.547702 18 C 1.378991 6.022137 7.793606 6.865180 4.407849 19 C 6.840789 5.094341 4.849020 14.176870 3.864532 20 C 6.812752 4.642369 4.977039 13.517861 3.841982 21 C 6.040677 2.199887 1.322737 12.280482 3.533173 22 C 2.313652 6.499050 7.976496 7.768105 4.789626 23 C 7.379221 5.254946 5.111222 14.443805 4.328870 24 C 2.457147 6.729906 8.657637 5.389703 5.510395 25 C 6.436808 1.322013 1.355127 11.784925 4.084809 26 C 3.735487 7.964092 9.807305 4.831774 6.813831 27 C 2.838219 6.450245 8.552849 4.833433 5.537743 28 C 4.872695 8.807804 10.731187 3.509084 7.905306 29 C 4.220972 7.461083 9.593749 3.510731 6.830949 30 C 5.068041 8.584727 10.634944 2.595290 7.914007 31 C 6.469444 9.714102 11.780036 1.159791 9.235002 32 H 3.327488 4.962623 5.977132 10.938247 2.141368 33 H 2.951492 2.718515 4.199878 9.345414 2.163477 34 H 3.976320 3.304518 3.917401 10.975202 2.197463 35 H 2.803765 5.331233 7.108107 9.337685 2.827460 36 H 4.066474 5.510930 6.830770 11.083758 2.770464 37 H 3.275011 6.411618 7.883260 10.192348 3.500292 38 H 3.764302 1.996870 4.087486 9.635959 1.934687 39 H 5.242351 3.554708 4.842233 11.456425 2.710671 40 H 7.576867 5.913985 5.370757 15.019886 4.726424 41 H 7.552461 5.229940 5.584471 13.925197 4.710794 42 H 6.364400 3.227649 2.151829 12.875889 3.923149 43 H 3.355993 7.346582 8.722856 7.733448 5.805891 44 H 7.160224 2.101065 2.149709 11.985116 4.924150 45 H 4.091054 8.422549 10.118498 5.633873 7.122921 46 H 2.466983 5.636331 7.805917 5.652138 4.732969 47 H 5.836143 9.788880 11.652487 3.490275 8.894223 48 H 4.853324 7.544858 9.732576 3.492902 7.142982 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896301 3.869160 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849589 4.491620 17 C 3.561991 3.642069 1.394810 3.622536 4.909165 18 C 3.672100 4.400828 5.887069 4.292273 2.217467 19 C 4.449645 4.387738 2.448794 4.871440 5.830568 20 C 4.739866 4.801618 2.438290 4.685711 6.164758 21 C 4.828278 2.528849 3.454652 6.032433 5.409219 22 C 3.915571 4.543238 6.178602 4.770855 2.436467 23 C 5.074369 5.076029 2.792961 5.197874 6.527209 24 C 4.939033 5.509487 7.016589 5.349863 3.585024 25 C 5.612302 3.474089 4.081522 6.530613 6.170596 26 C 6.159476 6.689275 8.322421 6.587489 4.722758 27 C 5.220299 5.693051 7.001632 5.434538 4.122913 28 C 7.352155 7.800762 9.418730 7.671481 5.972010 29 C 6.581485 6.962000 8.269259 6.702080 5.507726 30 C 7.534776 7.920646 9.396824 7.722612 6.301283 31 C 8.915412 9.243594 10.698143 9.036404 7.718567 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179841 2.621741 34 H 2.744586 1.089074 2.865162 4.224256 3.062790 35 H 2.166128 4.185473 3.545711 1.090457 2.752218 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745539 3.883466 2.129416 3.619041 4.932958 40 H 5.164521 5.067024 3.424223 5.655718 6.474242 41 H 5.619641 5.710778 3.422446 5.384838 7.020062 42 H 4.984793 2.864844 3.749552 6.270965 5.561886 43 H 4.950747 5.414075 7.177977 5.814498 3.496236 44 H 6.468159 4.457167 4.879815 7.254314 7.021537 45 H 6.339664 6.909337 8.604580 6.862866 4.847290 46 H 4.573986 5.045108 6.138834 4.715873 3.720034 47 H 8.288863 8.727504 10.410890 8.628924 6.866781 48 H 7.047614 7.361077 8.504298 7.054863 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383766 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501181 4.154196 6.828286 4.223150 4.787201 22 C 6.651576 7.277225 1.367455 8.006417 8.546606 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895893 7.766027 1.475713 9.249701 9.138941 25 C 4.674022 4.182136 7.305870 5.286768 4.844215 26 C 9.120001 9.130664 2.510378 10.485507 10.497982 27 C 8.066265 7.523127 2.483067 9.373285 8.901616 28 C 10.307856 10.118173 3.780685 11.666211 11.498526 29 C 9.384168 8.687924 3.762728 10.673068 10.054903 30 C 10.427967 9.922268 4.269926 11.753238 11.299915 31 C 11.775235 11.141321 5.705401 13.085545 12.508580 32 H 2.753706 3.842852 4.310542 3.980996 4.812569 33 H 4.137417 4.473399 3.607828 5.461303 5.725705 34 H 2.924683 4.164677 4.682055 4.205560 5.163168 35 H 4.574984 3.832643 4.105474 5.597490 4.991552 36 H 3.392018 2.997364 5.355273 4.177795 3.849484 37 H 4.569207 4.624481 4.322826 5.536289 5.579586 38 H 3.998266 2.880394 4.907305 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146275 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083096 42 H 3.400893 4.638269 7.077428 4.050048 5.152021 43 H 7.568303 8.314305 2.211831 8.912777 9.570703 44 H 5.558722 4.721632 8.034106 6.054364 5.274930 45 H 9.259402 9.532733 2.740653 10.625316 10.872731 46 H 7.287495 6.550994 2.670795 8.552460 7.921228 47 H 11.248273 11.153821 4.655688 12.614237 12.531879 48 H 9.708702 8.758020 4.630040 10.943833 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877845 0.000000 23 C 4.794284 8.840251 0.000000 24 C 7.829257 2.538727 9.780059 0.000000 25 C 2.089990 7.711107 5.337763 8.006597 0.000000 26 C 8.953621 3.033747 11.087591 1.400236 9.207942 27 C 7.896442 3.763309 9.716022 1.400044 7.711812 28 C 9.981763 4.413862 12.185014 2.421472 10.024088 29 C 9.042022 4.946626 10.945722 2.421407 8.664141 30 C 10.022821 5.209762 12.122481 2.794415 9.778664 31 C 11.253602 6.621346 13.393867 4.229914 10.857519 32 H 4.831873 4.222487 4.841601 5.693524 5.970053 33 H 3.241122 3.836220 6.112126 4.600681 3.883502 34 H 2.645705 4.504016 5.151882 5.938409 4.135605 35 H 6.340303 4.877267 5.743002 4.911793 6.511197 36 H 6.021304 5.792499 4.343434 6.409698 6.494504 37 H 6.910458 4.659520 5.958469 5.393189 7.551616 38 H 3.708018 5.652610 5.092815 5.579101 3.189902 39 H 4.607727 7.257093 3.370056 7.384756 4.200473 40 H 4.708908 8.511660 2.161045 9.969466 6.012581 41 H 5.595779 9.416793 2.143682 9.809142 5.324043 42 H 1.080353 6.922737 4.875011 8.198050 3.149384 43 H 7.616044 1.079835 9.810057 2.943343 8.514843 44 H 3.134032 8.550248 5.900673 8.599068 1.080329 45 H 9.170667 2.746979 11.342242 2.161770 9.649766 46 H 7.207666 4.023310 8.800266 2.145806 6.904705 47 H 10.882017 5.078150 13.181356 3.404476 10.986305 48 H 9.309434 5.884891 11.086375 3.404585 8.693273 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385985 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720338 3.721333 2.454063 2.454858 1.435500 32 H 6.805342 6.145135 8.074213 7.523548 8.389466 33 H 5.741883 4.806988 6.813728 6.044006 6.944260 34 H 7.004640 6.341873 8.210369 7.650879 8.496049 35 H 6.206955 4.750968 7.156680 5.931200 7.039595 36 H 7.668267 6.413826 8.735301 7.651692 8.729702 37 H 6.494784 5.649416 7.607908 6.896022 7.784593 38 H 6.938058 5.164310 7.776969 6.238464 7.474511 39 H 8.777683 6.964119 9.657510 8.036327 9.329505 40 H 11.147370 10.200547 12.376786 11.527544 12.552398 41 H 11.190840 9.444736 12.118783 10.519536 11.815027 42 H 9.254264 8.431633 10.364996 9.635214 10.539029 43 H 2.931812 4.299614 4.260704 5.300763 5.285360 44 H 9.803816 8.153992 10.512518 8.986937 10.140288 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391587 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257884 3.317148 0.000000 34 H 9.859940 2.596393 1.778836 0.000000 35 H 8.288823 3.058563 4.272304 4.725599 0.000000 36 H 10.016843 2.494693 4.740902 4.534351 1.776170 37 H 9.103445 2.476312 4.895685 4.856779 1.774557 38 H 8.640448 4.034845 2.565184 3.477634 3.474084 39 H 10.479685 4.295673 4.508390 4.620570 3.509669 40 H 13.911370 4.513897 6.141293 4.680247 6.475776 41 H 12.960232 5.787047 6.573647 6.163891 5.544900 42 H 11.818297 4.753978 3.635547 2.542194 6.738442 43 H 6.625751 5.158464 4.667468 5.278398 5.935425 44 H 11.123683 6.907359 4.773285 5.187207 7.119065 45 H 4.584179 6.831602 6.000173 7.059295 6.641222 46 H 4.599205 5.581966 4.260945 5.806715 3.945608 47 H 2.674587 8.949786 7.729781 9.069332 8.157992 48 H 2.675619 8.054475 6.493970 8.154192 6.175079 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131727 4.675449 2.403587 0.000000 40 H 4.990398 6.194775 6.024045 4.948079 0.000000 41 H 4.508955 6.276576 4.742865 2.495744 4.297129 42 H 6.247708 7.042044 4.524312 5.262434 4.303724 43 H 6.831702 5.626766 6.640871 8.315177 9.350500 44 H 7.181758 8.308142 3.714356 4.576921 6.810738 45 H 7.950933 6.659739 7.492112 9.290212 11.199510 46 H 5.617980 5.090211 4.205208 5.936267 9.431937 47 H 9.705000 8.495765 8.823698 10.718790 13.287669 48 H 7.919680 7.341725 6.292730 8.001147 11.855534 41 42 43 44 45 41 H 0.000000 42 H 6.050891 0.000000 43 H 10.459964 7.592947 0.000000 44 H 5.556152 4.165025 9.356908 0.000000 45 H 11.634939 9.349173 2.297789 10.327212 0.000000 46 H 8.420650 7.811858 4.764471 7.317328 4.293870 47 H 13.172277 11.218774 4.718807 11.484692 2.456190 48 H 10.454768 9.996428 6.316737 8.892813 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624431106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202990456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000427 -0.000002743 -0.000001625 2 9 0.000000337 -0.000001781 -0.000000273 3 9 -0.000000242 0.000001473 0.000000060 4 8 -0.000000223 0.000001432 0.000000506 5 7 0.000000053 -0.000000418 0.000002375 6 7 -0.000000186 -0.000000196 -0.000001150 7 7 -0.000000082 0.000000358 0.000003038 8 7 0.000000213 -0.000000745 0.000004371 9 7 -0.000000324 0.000001576 -0.000000019 10 6 -0.000000003 0.000000122 -0.000000081 11 6 0.000000096 -0.000000361 -0.000001489 12 6 0.000000127 -0.000001185 0.000001095 13 6 -0.000000031 0.000000380 0.000000398 14 6 -0.000000198 0.000001004 -0.000002287 15 6 0.000000188 -0.000000957 -0.000001641 16 6 0.000000211 -0.000000470 -0.000000448 17 6 -0.000000314 0.000001838 0.000000164 18 6 0.000000469 -0.000001197 -0.000001139 19 6 -0.000000256 -0.000000198 -0.000000362 20 6 -0.000000241 0.000002161 0.000000300 21 6 -0.000000022 -0.000001253 0.000003257 22 6 0.000000217 -0.000002418 -0.000001739 23 6 -0.000000084 0.000001067 0.000000297 24 6 0.000000038 -0.000000612 -0.000001067 25 6 0.000000216 0.000000282 0.000004116 26 6 -0.000000060 -0.000001294 -0.000001451 27 6 -0.000000127 0.000000666 -0.000000220 28 6 0.000000133 -0.000000651 -0.000001208 29 6 -0.000000214 0.000001328 -0.000000323 30 6 -0.000000176 0.000000455 -0.000000361 31 6 0.000000165 0.000001296 -0.000000418 32 1 0.000000082 -0.000001111 -0.000001694 33 1 0.000000188 -0.000001126 0.000001187 34 1 0.000000260 -0.000001987 0.000000832 35 1 -0.000000251 0.000001671 -0.000002101 36 1 -0.000000240 0.000001330 -0.000002451 37 1 -0.000000069 0.000000523 -0.000003485 38 1 -0.000000085 0.000001371 0.000001437 39 1 -0.000000389 0.000002572 0.000000471 40 1 0.000000183 -0.000000978 -0.000000345 41 1 -0.000000406 0.000003191 0.000000541 42 1 0.000000350 -0.000002304 0.000002785 43 1 0.000000436 -0.000003349 -0.000001666 44 1 -0.000000179 0.000001220 0.000005006 45 1 0.000000311 -0.000002282 -0.000001784 46 1 -0.000000196 0.000001281 -0.000000289 47 1 0.000000180 -0.000001273 -0.000001341 48 1 -0.000000281 0.000002294 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005006 RMS 0.000001370 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 0.000000073 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 95 101 102 120 144 162 163 190 DE= -4.55D-13 DEPred=-2.17D-11 R= 2.09D-02 Trust test= 2.09D-02 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00265 0.00296 0.00306 0.00411 0.00531 Eigenvalues --- 0.00653 0.01003 0.01104 0.01507 0.01683 Eigenvalues --- 0.01744 0.01790 0.01880 0.02049 0.02099 Eigenvalues --- 0.02144 0.02151 0.02183 0.02186 0.02195 Eigenvalues --- 0.02212 0.02218 0.02233 0.02263 0.02274 Eigenvalues --- 0.02281 0.02304 0.02334 0.02377 0.02486 Eigenvalues --- 0.02533 0.02765 0.02926 0.03909 0.04469 Eigenvalues --- 0.04969 0.05276 0.05569 0.05609 0.05625 Eigenvalues --- 0.05683 0.05885 0.06536 0.06697 0.07233 Eigenvalues --- 0.08042 0.08265 0.08385 0.09259 0.12422 Eigenvalues --- 0.13143 0.14653 0.15089 0.15473 0.15568 Eigenvalues --- 0.15860 0.15948 0.15992 0.16002 0.16013 Eigenvalues --- 0.16037 0.16049 0.16139 0.16307 0.16482 Eigenvalues --- 0.17508 0.19592 0.19933 0.21585 0.21857 Eigenvalues --- 0.22102 0.22640 0.22776 0.23136 0.23724 Eigenvalues --- 0.24141 0.24368 0.24459 0.24966 0.25080 Eigenvalues --- 0.25206 0.25497 0.25843 0.26516 0.27338 Eigenvalues --- 0.28379 0.29304 0.29798 0.31673 0.32228 Eigenvalues --- 0.32551 0.33285 0.33746 0.34367 0.34521 Eigenvalues --- 0.34614 0.34697 0.34823 0.35086 0.35378 Eigenvalues --- 0.35449 0.35503 0.35543 0.35584 0.35664 Eigenvalues --- 0.35712 0.35788 0.36036 0.36099 0.36601 Eigenvalues --- 0.37473 0.39196 0.41661 0.42075 0.42614 Eigenvalues --- 0.43173 0.43810 0.45166 0.45918 0.46303 Eigenvalues --- 0.46684 0.47182 0.47278 0.47818 0.47937 Eigenvalues --- 0.48965 0.49120 0.50073 0.50928 0.52173 Eigenvalues --- 0.53244 0.53773 0.55539 0.55723 0.61188 Eigenvalues --- 0.64761 0.69822 1.28115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.56492845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65179605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 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0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11821 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.706927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710357 2.595248 2 9 0 -3.549833 -0.978243 1.772326 3 9 0 -6.993186 -0.951992 -1.392031 4 8 0 -0.814880 0.230095 -1.271348 5 7 0 -2.110096 2.017346 0.699235 6 7 0 1.553247 -1.056717 0.251090 7 7 0 -1.842811 2.724436 -0.423188 8 7 0 -3.649912 3.570798 0.627747 9 7 0 8.624533 1.004044 -1.667009 10 6 0 -1.512281 -0.225102 -0.138766 11 6 0 -0.879976 -1.585525 0.283927 12 6 0 -1.358422 0.815100 0.998555 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817006 -2.562799 -0.894343 15 6 0 0.486859 -1.414909 0.895935 16 6 0 -3.943199 -0.794316 0.490851 17 6 0 -3.470596 -0.256779 -1.768119 18 6 0 2.655283 -0.987999 1.077173 19 6 0 -5.286951 -0.974743 0.214108 20 6 0 -4.810336 -0.427856 -2.099010 21 6 0 -3.193770 2.528157 1.301889 22 6 0 2.412471 -1.306158 2.384747 23 6 0 -5.696817 -0.783854 -1.096140 24 6 0 3.949629 -0.574729 0.501321 25 6 0 -2.793039 3.643550 -0.419556 26 6 0 5.148112 -0.723141 1.210033 27 6 0 3.983977 -0.018741 -0.783132 28 6 0 6.352225 -0.316821 0.657986 29 6 0 5.183013 0.389046 -1.346141 30 6 0 6.372914 0.242781 -0.624789 31 6 0 7.618188 0.663623 -1.201715 32 1 0 -1.534003 -2.002961 1.054634 33 1 0 -0.303016 1.077059 1.095204 34 1 0 -1.721728 0.427234 1.949160 35 1 0 -0.154821 -2.176449 -1.669805 36 1 0 -1.811703 -2.712815 -1.320756 37 1 0 -0.436259 -3.529571 -0.556745 38 1 0 -1.005256 1.178558 -1.369894 39 1 0 -2.756051 0.014980 -2.535250 40 1 0 -5.984593 -1.252077 0.993853 41 1 0 -5.164899 -0.289039 -3.112968 42 1 0 -3.601840 2.117712 2.214126 43 1 0 3.096826 -1.312808 3.220006 44 1 0 -2.862557 4.390562 -1.196892 45 1 0 5.149724 -1.170956 2.197652 46 1 0 3.056688 0.090740 -1.332879 47 1 0 7.276203 -0.436350 1.212105 48 1 0 5.201978 0.821322 -2.340133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603198 4.266615 6.291531 0.000000 5 N 5.071074 3.492552 6.085633 2.958893 0.000000 6 N 2.560267 5.325575 8.703581 3.095437 4.803205 7 N 5.961697 4.630771 6.401652 2.828030 1.353237 8 N 7.154726 4.691892 5.976002 4.775381 2.188460 9 N 9.349832 12.805221 15.742135 9.479349 11.038937 10 C 3.851539 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116451 6.370364 2.391568 3.829668 12 C 3.661422 2.935487 6.370877 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922258 4.134041 6.402155 2.818226 5.018895 15 C 1.745966 4.153748 7.835825 3.016236 4.308508 16 C 5.231401 1.353050 3.587831 3.733784 3.362905 17 C 6.247535 3.614075 3.610181 2.745297 3.620835 18 C 2.535068 6.243941 9.959478 4.363638 5.646571 19 C 6.538401 2.333588 2.343382 4.863911 4.390940 20 C 7.394975 4.108410 2.353587 4.132988 4.593526 21 C 5.937437 3.555690 5.814138 4.190675 1.341071 22 C 1.716224 6.002637 10.141788 5.113013 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892307 24 C 3.982659 7.617100 11.111809 5.146906 6.593806 25 C 7.096636 5.170885 6.301266 4.036129 2.088695 26 C 4.708263 8.719834 12.419107 6.528643 7.775137 27 C 4.968184 8.013072 11.033577 4.830042 6.593996 28 C 6.082093 9.986490 13.516878 7.442368 8.778434 29 C 6.286814 9.373202 12.249911 6.000465 7.747539 30 C 6.761082 10.280952 13.441308 7.216826 8.767187 31 C 8.192486 11.673275 14.701656 8.444491 10.004283 32 H 2.777002 2.372488 6.073992 3.303616 4.076893 33 H 3.338454 3.901869 7.420361 2.565136 2.075203 34 H 3.336926 2.312705 6.391721 3.351554 2.059514 35 H 4.386446 4.980971 6.952675 2.527034 5.198400 36 H 4.789850 3.949303 5.472965 3.107542 5.152070 37 H 3.830212 4.650612 7.094710 3.845661 5.928533 38 H 5.213133 4.582599 6.355709 0.972386 2.491091 39 H 6.453400 4.491303 4.493918 2.326342 3.858578 40 H 6.945153 2.570809 2.607633 5.835572 5.078155 41 H 8.347631 5.191295 2.596876 4.752234 5.402234 42 H 5.814322 3.127751 5.824832 4.845490 2.128443 43 H 2.453392 6.810712 11.099974 6.152582 6.675046 44 H 8.044187 6.173546 6.755965 4.637673 3.129481 45 H 4.442693 8.712080 12.664282 7.040839 8.069418 46 H 4.894767 7.377747 10.103997 3.874564 5.876815 47 H 6.784172 10.854058 14.514230 8.489836 9.715259 48 H 7.107572 9.835901 12.359836 6.139579 8.008411 6 7 8 9 10 6 N 0.000000 7 N 5.126887 0.000000 8 N 6.973423 2.255307 0.000000 9 N 7.611105 10.680455 12.748182 0.000000 10 C 3.200161 2.981597 4.423332 10.324792 0.000000 11 C 2.490239 4.472452 5.863312 10.042296 1.558599 12 C 3.541218 2.429310 3.603095 10.334424 1.548933 13 C 4.650004 3.362065 4.201285 11.772533 1.536012 14 C 3.032887 5.406397 6.925542 10.122354 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546136 16 C 5.507927 4.198656 4.377096 12.877823 2.574836 17 C 5.473216 3.653241 4.519145 12.161087 2.547703 18 C 1.378992 6.022134 7.793593 6.865181 4.407846 19 C 6.840789 5.094327 4.849013 14.176867 3.864532 20 C 6.812754 4.642363 4.977049 13.517864 3.841982 21 C 6.040668 2.199888 1.322736 12.280455 3.533176 22 C 2.313651 6.499046 7.976480 7.768106 4.789622 23 C 7.379222 5.254934 5.111223 14.443806 4.328870 24 C 2.457148 6.729900 8.657621 5.389704 5.510391 25 C 6.436806 1.322013 1.355127 11.784909 4.084808 26 C 3.735492 7.964056 9.807252 4.831774 6.813819 27 C 2.838214 6.450274 8.552873 4.833434 5.537748 28 C 4.872699 8.807769 10.731134 3.509084 7.905295 29 C 4.220969 7.461105 9.593766 3.510732 6.830951 30 C 5.068042 8.584718 10.634923 2.595290 7.914002 31 C 6.469445 9.714090 11.780012 1.159790 9.234997 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951481 2.718516 4.199876 9.345388 2.163476 34 H 3.976307 3.304518 3.917400 10.975177 2.197464 35 H 2.803771 5.331232 7.108111 9.337698 2.827460 36 H 4.066478 5.510925 6.830773 11.083769 2.770463 37 H 3.275018 6.411617 7.883262 10.192365 3.500292 38 H 3.764303 1.996870 4.087492 9.635952 1.934687 39 H 5.242354 3.554711 4.842249 11.456430 2.710671 40 H 7.576866 5.913968 5.370743 15.019881 4.726423 41 H 7.552463 5.229936 5.584485 13.925204 4.710794 42 H 6.364388 3.227650 2.151829 12.875856 3.923154 43 H 3.355992 7.346578 8.722838 7.733451 5.805887 44 H 7.160225 2.101066 2.149709 11.985105 4.924148 45 H 4.091064 8.422495 10.118421 5.633872 7.122907 46 H 2.466971 5.636398 7.805981 5.652138 4.732984 47 H 5.836149 9.788828 11.652412 3.490275 8.894208 48 H 4.853318 7.544903 9.732620 3.492902 7.142989 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849595 4.491619 17 C 3.561990 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400815 5.887067 4.292279 2.217467 19 C 4.449647 4.387736 2.448794 4.871447 5.830567 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409215 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074370 5.076029 2.792961 5.197877 6.527208 24 C 4.939033 5.509471 7.016587 5.349870 3.585024 25 C 5.612301 3.474088 4.081517 6.530613 6.170596 26 C 6.159482 6.689237 8.322413 6.587517 4.722762 27 C 5.220294 5.693060 7.001635 5.434523 4.122910 28 C 7.352160 7.800725 9.418722 7.671507 5.972013 29 C 6.581481 6.962004 8.269261 6.702070 5.507724 30 C 7.534778 7.920628 9.396821 7.722622 6.301284 31 C 8.915413 9.243575 10.698140 9.036414 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621739 34 H 2.744585 1.089074 2.865165 4.224255 3.062781 35 H 2.166128 4.185471 3.545713 1.090457 2.752220 36 H 2.171153 4.246275 2.708456 1.092591 3.446979 37 H 2.164008 4.705902 4.020409 1.092515 2.726577 38 H 3.223503 2.422061 2.716989 3.776154 3.753193 39 H 3.745536 3.883470 2.129417 3.619036 4.932958 40 H 5.164523 5.067021 3.424223 5.655726 6.474241 41 H 5.619639 5.710781 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749563 6.270970 5.561879 43 H 4.950746 5.414063 7.177971 5.814502 3.496235 44 H 6.468158 4.457166 4.879808 7.254313 7.021539 45 H 6.339676 6.909286 8.604570 6.862910 4.847298 46 H 4.573975 5.045144 6.138844 4.715834 3.720029 47 H 8.288870 8.727456 10.410880 8.628960 6.866785 48 H 7.047607 7.361095 8.504304 7.054839 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154209 6.828270 4.223148 4.787213 22 C 6.651568 7.277222 1.367455 8.006410 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766028 1.475713 9.249697 9.138943 25 C 4.674009 4.182138 7.305864 5.286753 4.844213 26 C 9.119990 9.130663 2.510378 10.485499 10.497982 27 C 8.066267 7.523132 2.483067 9.373288 8.901621 28 C 10.307846 10.118172 3.780685 11.666203 11.498527 29 C 9.384169 8.687929 3.762728 10.673071 10.054907 30 C 10.427962 9.922270 4.269927 11.753236 11.299918 31 C 11.775230 11.141323 5.705403 13.085542 12.508584 32 H 2.753706 3.842848 4.310542 3.980996 4.812565 33 H 4.137416 4.473399 3.607814 5.461302 5.725705 34 H 2.924685 4.164682 4.682037 4.205563 5.163173 35 H 4.574990 3.832644 4.105482 5.597497 4.991554 36 H 3.392025 2.997360 5.355279 4.177804 3.849482 37 H 4.569213 4.624477 4.322836 5.536295 5.579584 38 H 3.998263 2.880395 4.907306 5.047640 4.194139 39 H 3.349861 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638287 7.077407 4.050055 5.152040 43 H 7.568293 8.314302 2.211831 8.912767 9.570699 44 H 5.558707 4.721631 8.034105 6.054346 5.274923 45 H 9.259388 9.532732 2.740654 10.625306 10.872732 46 H 7.287505 6.551002 2.670796 8.552469 7.921235 47 H 11.248259 11.153818 4.655688 12.614226 12.531878 48 H 9.708708 8.758027 4.630040 10.943839 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794289 8.840245 0.000000 24 C 7.829238 2.538728 9.780058 0.000000 25 C 2.089990 7.711099 5.337753 8.006588 0.000000 26 C 8.953568 3.033743 11.087588 1.400235 9.207900 27 C 7.896459 3.763314 9.716026 1.400044 7.711842 28 C 9.981710 4.413859 12.185011 2.421472 10.024045 29 C 9.042033 4.946630 10.945726 2.421408 8.664165 30 C 10.022798 5.209763 12.122482 2.794415 9.778652 31 C 11.253576 6.621348 13.393868 4.229915 10.857504 32 H 4.831873 4.222486 4.841598 5.693525 5.970050 33 H 3.241121 3.836211 6.112125 4.600662 3.883502 34 H 2.645704 4.503996 5.151886 5.938388 4.135603 35 H 6.340307 4.877272 5.743007 4.911803 6.511198 36 H 6.021309 5.792502 4.343438 6.409705 6.494502 37 H 6.910460 4.659528 5.958471 5.393201 7.551616 38 H 3.708023 5.652610 5.092813 5.579099 3.189905 39 H 4.607743 7.257093 3.370056 7.384759 4.200482 40 H 4.708901 8.511650 2.161046 9.969461 6.012562 41 H 5.595794 9.416790 2.143682 9.809145 5.324045 42 H 1.080353 6.922711 4.875026 8.198025 3.149384 43 H 7.616022 1.079835 9.810050 2.943345 8.514835 44 H 3.134032 8.550244 5.900659 8.599065 1.080329 45 H 9.170591 2.746970 11.342239 2.161771 9.649701 46 H 7.207720 4.023318 8.800274 2.145806 6.904775 47 H 10.881944 5.078145 13.181351 3.404476 10.986243 48 H 9.309468 5.884897 11.086381 3.404585 8.693324 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074218 7.523545 8.389467 33 H 5.741838 4.806999 6.813684 6.044009 6.944238 34 H 7.004596 6.341876 8.210327 7.650877 8.496026 35 H 6.206985 4.750952 7.156708 5.931189 7.039606 36 H 7.668293 6.413812 8.735326 7.651682 8.729712 37 H 6.494825 5.649396 7.607947 6.896008 7.784607 38 H 6.938042 5.164326 7.776952 6.238475 7.474507 39 H 8.777685 6.964125 9.657512 8.036333 9.329510 40 H 11.147360 10.200548 12.376776 11.527545 12.552393 41 H 11.190844 9.444742 12.118788 10.519542 11.815033 42 H 9.254205 8.431644 10.364938 9.635218 10.539000 43 H 2.931804 4.299624 4.260699 5.300772 5.285363 44 H 9.803778 8.154028 10.512480 8.986968 10.140281 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257860 3.317152 0.000000 34 H 9.859915 2.596394 1.778836 0.000000 35 H 8.288835 3.058563 4.272300 4.725597 0.000000 36 H 10.016853 2.494692 4.740901 4.534353 1.776170 37 H 9.103460 2.476312 4.895685 4.856778 1.774556 38 H 8.640442 4.034845 2.565181 3.477635 3.474083 39 H 10.479690 4.295668 4.508391 4.620576 3.509666 40 H 13.911365 4.513898 6.141291 4.680247 6.475784 41 H 12.960238 5.787041 6.573648 6.163897 5.544900 42 H 11.818265 4.753979 3.635545 2.542193 6.738447 43 H 6.625754 5.158461 4.667459 5.278376 5.935431 44 H 11.123674 6.907356 4.773285 5.187206 7.119067 45 H 4.584178 6.831613 6.000112 7.059236 6.641268 46 H 4.599205 5.581957 4.260988 5.806743 3.945561 47 H 2.674588 8.949794 7.729724 9.069278 8.158031 48 H 2.675619 8.054468 6.493989 8.154204 6.175052 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811595 0.000000 39 H 3.131717 4.675442 2.403591 0.000000 40 H 4.990409 6.194784 6.024042 4.948079 0.000000 41 H 4.508951 6.276573 4.742866 2.495743 4.297129 42 H 6.247717 7.042047 4.524318 5.262453 4.303725 43 H 6.831705 5.626773 6.640871 8.315177 9.350488 44 H 7.181755 8.308142 3.714360 4.576928 6.810715 45 H 7.950974 6.659803 7.492088 9.290215 11.199497 46 H 5.617944 5.090159 4.205248 5.936276 9.431946 47 H 9.705035 8.495818 8.823674 10.718792 13.287655 48 H 7.919657 7.341693 6.292753 8.001155 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459960 7.592917 0.000000 44 H 5.556150 4.165024 9.356905 0.000000 45 H 11.634944 9.349090 2.297765 10.327152 0.000000 46 H 8.420656 7.811904 4.764486 7.317405 4.293871 47 H 13.172281 11.218695 4.718797 11.484633 2.456188 48 H 10.454775 9.996455 6.316749 8.892873 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630234487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208793789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000000 0.000001 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3392 3118. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2715 42. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002688 -0.000001698 2 9 0.000000247 -0.000001813 -0.000000411 3 9 -0.000000138 0.000001454 0.000000104 4 8 -0.000000267 0.000001260 0.000000477 5 7 0.000000213 -0.000000886 0.000002556 6 7 0.000000028 -0.000000338 -0.000001250 7 7 -0.000000202 0.000000359 0.000003261 8 7 0.000000012 -0.000000660 0.000004142 9 7 -0.000000186 0.000001610 -0.000000119 10 6 0.000000031 0.000000144 0.000000083 11 6 0.000000033 -0.000000339 -0.000001415 12 6 0.000000097 -0.000000979 0.000001169 13 6 -0.000000024 0.000000490 0.000000111 14 6 -0.000000102 0.000000941 -0.000002363 15 6 0.000000090 -0.000000920 -0.000001492 16 6 0.000000030 -0.000000493 -0.000000231 17 6 -0.000000254 0.000001784 0.000000307 18 6 0.000000148 -0.000001107 -0.000001269 19 6 0.000000065 -0.000000223 -0.000000145 20 6 -0.000000230 0.000002173 0.000000330 21 6 0.000000338 -0.000001327 0.000003123 22 6 0.000000283 -0.000002506 -0.000001583 23 6 -0.000000264 0.000001108 0.000000085 24 6 0.000000042 -0.000000569 -0.000001084 25 6 0.000000010 0.000000677 0.000004107 26 6 0.000000126 -0.000001278 -0.000001327 27 6 -0.000000083 0.000000685 -0.000000433 28 6 0.000000164 -0.000000770 -0.000001117 29 6 -0.000000211 0.000001347 -0.000000260 30 6 -0.000000122 0.000000555 -0.000000550 31 6 -0.000000125 0.000001182 -0.000000243 32 1 0.000000111 -0.000001080 -0.000001759 33 1 0.000000139 -0.000001142 0.000001235 34 1 0.000000316 -0.000002014 0.000000737 35 1 -0.000000243 0.000001691 -0.000002119 36 1 -0.000000200 0.000001335 -0.000002435 37 1 -0.000000090 0.000000547 -0.000003445 38 1 -0.000000156 0.000001354 0.000001437 39 1 -0.000000354 0.000002603 0.000000494 40 1 0.000000127 -0.000001004 -0.000000375 41 1 -0.000000434 0.000003198 0.000000515 42 1 0.000000363 -0.000002314 0.000002736 43 1 0.000000421 -0.000003346 -0.000001660 44 1 -0.000000133 0.000001240 0.000004958 45 1 0.000000312 -0.000002292 -0.000001829 46 1 -0.000000199 0.000001341 -0.000000215 47 1 0.000000169 -0.000001320 -0.000001379 48 1 -0.000000304 0.000002330 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004958 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 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 95 101 102 120 162 163 191 DE= -2.32D-11 DEPred=-2.71D-11 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00265 0.00271 0.00300 0.00418 0.00518 Eigenvalues --- 0.00640 0.01001 0.01118 0.01516 0.01722 Eigenvalues --- 0.01769 0.01786 0.01883 0.02048 0.02098 Eigenvalues --- 0.02141 0.02151 0.02184 0.02188 0.02195 Eigenvalues --- 0.02214 0.02218 0.02233 0.02263 0.02275 Eigenvalues --- 0.02282 0.02314 0.02352 0.02382 0.02487 Eigenvalues --- 0.02535 0.02758 0.02937 0.03931 0.04490 Eigenvalues --- 0.04981 0.05261 0.05580 0.05610 0.05640 Eigenvalues --- 0.05683 0.05947 0.06532 0.06825 0.07211 Eigenvalues --- 0.08084 0.08270 0.08621 0.09263 0.12434 Eigenvalues --- 0.13203 0.14575 0.15030 0.15482 0.15591 Eigenvalues --- 0.15891 0.15968 0.15992 0.16002 0.16014 Eigenvalues --- 0.16043 0.16057 0.16140 0.16427 0.16505 Eigenvalues --- 0.17543 0.19727 0.20185 0.21573 0.21852 Eigenvalues --- 0.22115 0.22614 0.22787 0.23163 0.23754 Eigenvalues --- 0.24186 0.24348 0.24462 0.24969 0.25075 Eigenvalues --- 0.25214 0.25504 0.25889 0.26589 0.27339 Eigenvalues --- 0.28256 0.29571 0.29795 0.31736 0.32339 Eigenvalues --- 0.32614 0.33401 0.33773 0.34386 0.34523 Eigenvalues --- 0.34633 0.34698 0.34852 0.35131 0.35383 Eigenvalues --- 0.35502 0.35528 0.35549 0.35591 0.35665 Eigenvalues --- 0.35713 0.35807 0.36039 0.36119 0.36676 Eigenvalues --- 0.37586 0.39363 0.41851 0.42117 0.42752 Eigenvalues --- 0.43177 0.43818 0.45098 0.45915 0.46328 Eigenvalues --- 0.46688 0.47232 0.47278 0.47799 0.47928 Eigenvalues --- 0.48939 0.49224 0.49992 0.51007 0.52117 Eigenvalues --- 0.53204 0.53731 0.55357 0.55876 0.61596 Eigenvalues --- 0.64722 0.70071 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.55863668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64995229D-03 Skip linear search -- no minimum in search direction. 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 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75215 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 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-0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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=-2.210328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710344 2.595253 2 9 0 -3.549836 -0.978250 1.772325 3 9 0 -6.993182 -0.952005 -1.392039 4 8 0 -0.814881 0.230102 -1.271343 5 7 0 -2.110104 2.017349 0.699238 6 7 0 1.553249 -1.056712 0.251092 7 7 0 -1.842816 2.724441 -0.423183 8 7 0 -3.649925 3.570796 0.627744 9 7 0 8.624539 1.004021 -1.667019 10 6 0 -1.512282 -0.225098 -0.138763 11 6 0 -0.879974 -1.585519 0.283931 12 6 0 -1.358429 0.815105 0.998560 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817001 -2.562793 -0.894340 15 6 0 0.486860 -1.414901 0.895938 16 6 0 -3.943199 -0.794321 0.490850 17 6 0 -3.470594 -0.256777 -1.768119 18 6 0 2.655284 -0.987992 1.077175 19 6 0 -5.286950 -0.974753 0.214103 20 6 0 -4.810333 -0.427858 -2.099012 21 6 0 -3.193783 2.528157 1.301887 22 6 0 2.412472 -1.306148 2.384750 23 6 0 -5.696815 -0.783863 -1.096146 24 6 0 3.949631 -0.574727 0.501322 25 6 0 -2.793047 3.643553 -0.419555 26 6 0 5.148116 -0.723150 1.210029 27 6 0 3.983979 -0.018733 -0.783129 28 6 0 6.352230 -0.316837 0.657979 29 6 0 5.183016 0.389048 -1.346140 30 6 0 6.372918 0.242772 -0.624794 31 6 0 7.618193 0.663606 -1.201723 32 1 0 -1.534001 -2.002957 1.054637 33 1 0 -0.303024 1.077066 1.095212 34 1 0 -1.721736 0.427237 1.949164 35 1 0 -0.154817 -2.176439 -1.669801 36 1 0 -1.811697 -2.712811 -1.320753 37 1 0 -0.436251 -3.529563 -0.556742 38 1 0 -1.005258 1.178564 -1.369889 39 1 0 -2.756049 0.014987 -2.535248 40 1 0 -5.984593 -1.252092 0.993845 41 1 0 -5.164895 -0.289040 -3.112971 42 1 0 -3.601855 2.117709 2.214121 43 1 0 3.096828 -1.312796 3.220009 44 1 0 -2.862563 4.390565 -1.196890 45 1 0 5.149729 -1.170971 2.197645 46 1 0 3.056688 0.090757 -1.332872 47 1 0 7.276209 -0.436375 1.212093 48 1 0 5.201979 0.821329 -2.340130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603196 4.266616 6.291530 0.000000 5 N 5.071073 3.492557 6.085635 2.958892 0.000000 6 N 2.560267 5.325578 8.703581 3.095438 4.803211 7 N 5.961694 4.630776 6.401656 2.828030 1.353237 8 N 7.154726 4.691898 5.976004 4.775379 2.188461 9 N 9.349833 12.805228 15.742136 9.479354 11.038956 10 C 3.851538 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661421 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134037 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835825 3.016235 4.308509 16 C 5.231403 1.353049 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243945 9.959479 4.363638 5.646577 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593526 21 C 5.937438 3.555696 5.814138 4.190673 1.341071 22 C 1.716224 6.002641 10.141789 5.113012 5.860058 23 C 7.493172 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617105 11.111810 5.146908 6.593817 25 C 7.096634 5.170892 6.301271 4.036128 2.088695 26 C 4.708263 8.719840 12.419108 6.528646 7.775152 27 C 4.968184 8.013076 11.033578 4.830044 6.594004 28 C 6.082093 9.986498 13.516880 7.442372 8.778452 29 C 6.286814 9.373207 12.249911 6.000468 7.747549 30 C 6.761082 10.280958 13.441309 7.216830 8.767202 31 C 8.192486 11.673282 14.701657 8.444496 10.004301 32 H 2.777003 2.372486 6.073993 3.303615 4.076894 33 H 3.338450 3.901870 7.420361 2.565137 2.075203 34 H 3.336927 2.312707 6.391720 3.351554 2.059515 35 H 4.386447 4.980968 6.952670 2.527033 5.198399 36 H 4.789851 3.949299 5.472961 3.107543 5.152070 37 H 3.830213 4.650609 7.094708 3.845660 5.928533 38 H 5.213130 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858575 40 H 6.945155 2.570810 2.607633 5.835572 5.078159 41 H 8.347632 5.191295 2.596876 4.752234 5.402233 42 H 5.814324 3.127755 5.824829 4.845488 2.128442 43 H 2.453392 6.810716 11.099976 6.152581 6.675050 44 H 8.044185 6.173553 6.755971 4.637672 3.129481 45 H 4.442693 8.712087 12.664283 7.040842 8.069434 46 H 4.894766 7.377749 10.103997 3.874564 5.876816 47 H 6.784173 10.854066 14.514232 8.489840 9.715280 48 H 7.107571 9.835905 12.359836 6.139581 8.008419 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973429 2.255306 0.000000 9 N 7.611104 10.680472 12.748205 0.000000 10 C 3.200164 2.981598 4.423331 10.324797 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541225 2.429310 3.603095 10.334440 1.548933 13 C 4.650005 3.362067 4.201284 11.772537 1.536012 14 C 3.032883 5.406397 6.925541 10.122345 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507928 4.198661 4.377099 12.877829 2.574837 17 C 5.473217 3.653241 4.519141 12.161088 2.547703 18 C 1.378992 6.022138 7.793601 6.865181 4.407848 19 C 6.840790 5.094333 4.849017 14.176871 3.864532 20 C 6.812754 4.642364 4.977045 13.517865 3.841982 21 C 6.040675 2.199887 1.322737 12.280477 3.533175 22 C 2.313651 6.499047 7.976485 7.768107 4.789623 23 C 7.379222 5.254939 5.111224 14.443808 4.328870 24 C 2.457147 6.729909 8.657633 5.389704 5.510395 25 C 6.436811 1.322013 1.355127 11.784929 4.084808 26 C 3.735491 7.964069 9.807271 4.831774 6.813824 27 C 2.838214 6.450280 8.552881 4.833434 5.537751 28 C 4.872698 8.807784 10.731156 3.509084 7.905300 29 C 4.220969 7.461114 9.593778 3.510732 6.830955 30 C 5.068041 8.584731 10.634941 2.595290 7.914007 31 C 6.469445 9.714106 11.780034 1.159790 9.235002 32 H 3.327488 4.962622 5.977131 10.938247 2.141368 33 H 2.951490 2.718516 4.199877 9.345407 2.163476 34 H 3.976315 3.304518 3.917401 10.975193 2.197464 35 H 2.803767 5.331231 7.108109 9.337688 2.827459 36 H 4.066476 5.510926 6.830772 11.083761 2.770463 37 H 3.275011 6.411617 7.883262 10.192350 3.500292 38 H 3.764305 1.996870 4.087490 9.635961 1.934687 39 H 5.242354 3.554709 4.842242 11.456430 2.710671 40 H 7.576867 5.913975 5.370750 15.019886 4.726423 41 H 7.552463 5.229936 5.584480 13.925202 4.710794 42 H 6.364395 3.227649 2.151829 12.875879 3.923152 43 H 3.355992 7.346579 8.722843 7.733452 5.805888 44 H 7.160229 2.101066 2.149709 11.985125 4.924149 45 H 4.091062 8.422509 10.118441 5.633873 7.122912 46 H 2.466973 5.636397 7.805982 5.652138 4.732986 47 H 5.836148 9.788847 11.652438 3.490275 8.894214 48 H 4.853319 7.544910 9.732628 3.492902 7.142992 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400822 5.887068 4.292276 2.217467 19 C 4.449646 4.387737 2.448794 4.871443 5.830567 20 C 4.739865 4.801619 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454656 6.032435 5.409217 22 C 3.915571 4.543230 6.178598 4.770858 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509481 7.016589 5.349865 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159481 6.689251 8.322416 6.587509 4.722762 27 C 5.220294 5.693068 7.001638 5.434521 4.122911 28 C 7.352159 7.800740 9.418726 7.671498 5.972012 29 C 6.581481 6.962014 8.269264 6.702066 5.507724 30 C 7.534777 7.920642 9.396825 7.722615 6.301284 31 C 8.915412 9.243589 10.698144 9.036406 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179839 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166128 4.185471 3.545711 1.090457 2.752219 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753192 39 H 3.745537 3.883468 2.129417 3.619038 4.932959 40 H 5.164522 5.067022 3.424223 5.655722 6.474241 41 H 5.619640 5.710780 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749559 6.270968 5.561882 43 H 4.950746 5.414067 7.177972 5.814501 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021539 45 H 6.339674 6.909300 8.604574 6.862901 4.847297 46 H 4.573976 5.045147 6.138845 4.715835 3.720029 47 H 8.288869 8.727473 10.410884 8.628949 6.866785 48 H 7.047607 7.361104 8.504306 7.054836 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154205 6.828278 4.223151 4.787209 22 C 6.651570 7.277223 1.367455 8.006412 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249700 9.138943 25 C 4.674014 4.182137 7.305869 5.286759 4.844214 26 C 9.119994 9.130664 2.510378 10.485503 10.497983 27 C 8.066270 7.523133 2.483067 9.373290 8.901621 28 C 10.307850 10.118173 3.780685 11.666207 11.498527 29 C 9.384172 8.687929 3.762728 10.673073 10.054907 30 C 10.427967 9.922271 4.269927 11.753239 11.299918 31 C 11.775235 11.141325 5.705403 13.085546 12.508584 32 H 2.753706 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607822 5.461303 5.725705 34 H 2.924685 4.164681 4.682045 4.205563 5.163172 35 H 4.574986 3.832642 4.105479 5.597493 4.991551 36 H 3.392022 2.997362 5.355276 4.177800 3.849482 37 H 4.569210 4.624478 4.322830 5.536293 5.579585 38 H 3.998265 2.880395 4.907307 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638281 7.077416 4.050054 5.152034 43 H 7.568296 8.314302 2.211831 8.912770 9.570700 44 H 5.558713 4.721631 8.034108 6.054353 5.274925 45 H 9.259393 9.532733 2.740654 10.625309 10.872732 46 H 7.287506 6.551002 2.670796 8.552470 7.921234 47 H 11.248264 11.153820 4.655688 12.614230 12.531879 48 H 9.708711 8.758027 4.630040 10.943841 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794289 8.840247 0.000000 24 C 7.829250 2.538728 9.780060 0.000000 25 C 2.089990 7.711102 5.337757 8.006598 0.000000 26 C 8.953586 3.033744 11.087590 1.400236 9.207915 27 C 7.896468 3.763314 9.716027 1.400044 7.711848 28 C 9.981731 4.413860 12.185013 2.421472 10.024063 29 C 9.042045 4.946630 10.945727 2.421408 8.664175 30 C 10.022816 5.209763 12.122483 2.794415 9.778667 31 C 11.253596 6.621348 13.393870 4.229915 10.857522 32 H 4.831873 4.222487 4.841599 5.693525 5.970051 33 H 3.241121 3.836214 6.112126 4.600674 3.883502 34 H 2.645704 4.504003 5.151885 5.938400 4.135604 35 H 6.340305 4.877271 5.743003 4.911798 6.511196 36 H 6.021308 5.792501 4.343435 6.409701 6.494503 37 H 6.910460 4.659525 5.958470 5.393192 7.551616 38 H 3.708021 5.652609 5.092815 5.579103 3.189904 39 H 4.607737 7.257093 3.370056 7.384759 4.200478 40 H 4.708906 8.511653 2.161045 9.969464 6.012570 41 H 5.595789 9.416791 2.143682 9.809145 5.324043 42 H 1.080353 6.922719 4.875022 8.198039 3.149385 43 H 7.616029 1.079835 9.810052 2.943345 8.514837 44 H 3.134033 8.550245 5.900664 8.599073 1.080329 45 H 9.170611 2.746972 11.342241 2.161771 9.649718 46 H 7.207722 4.023316 8.800274 2.145806 6.904774 47 H 10.881969 5.078146 13.181353 3.404476 10.986264 48 H 9.309477 5.884896 11.086382 3.404585 8.693331 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523545 8.389466 33 H 5.741854 4.807009 6.813702 6.044021 6.944254 34 H 7.004611 6.341885 8.210343 7.650888 8.496041 35 H 6.206977 4.750949 7.156699 5.931184 7.039598 36 H 7.668286 6.413810 8.735318 7.651678 8.729705 37 H 6.494812 5.649390 7.607932 6.896000 7.784595 38 H 6.938047 5.164329 7.776960 6.238480 7.474514 39 H 8.777686 6.964125 9.657513 8.036333 9.329510 40 H 11.147364 10.200551 12.376781 11.527547 12.552397 41 H 11.190843 9.444741 12.118787 10.519541 11.815032 42 H 9.254225 8.431653 10.364960 9.635231 10.539019 43 H 2.931806 4.299622 4.260701 5.300771 5.285364 44 H 9.803791 8.154033 10.512497 8.986977 10.140296 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257877 3.317151 0.000000 34 H 9.859931 2.596395 1.778836 0.000000 35 H 8.288827 3.058563 4.272301 4.725598 0.000000 36 H 10.016846 2.494692 4.740902 4.534352 1.776170 37 H 9.103447 2.476313 4.895685 4.856779 1.774556 38 H 8.640450 4.034845 2.565181 3.477635 3.474082 39 H 10.479690 4.295670 4.508390 4.620574 3.509666 40 H 13.911370 4.513897 6.141293 4.680248 6.475779 41 H 12.960237 5.787043 6.573647 6.163895 5.544898 42 H 11.818287 4.753979 3.635545 2.542193 6.738445 43 H 6.625755 5.158462 4.667461 5.278383 5.935430 44 H 11.123691 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831611 6.000128 7.059252 6.641259 46 H 4.599205 5.581959 4.260993 5.806747 3.945563 47 H 2.674588 8.949792 7.729744 9.069296 8.158021 48 H 2.675619 8.054469 6.494000 8.154213 6.175049 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131722 4.675445 2.403590 0.000000 40 H 4.990404 6.194780 6.024044 4.948079 0.000000 41 H 4.508952 6.276574 4.742866 2.495743 4.297129 42 H 6.247714 7.042046 4.524316 5.262446 4.303727 43 H 6.831704 5.626771 6.640870 8.315177 9.350492 44 H 7.181756 8.308142 3.714359 4.576924 6.810725 45 H 7.950965 6.659788 7.492094 9.290215 11.199501 46 H 5.617946 5.090159 4.205247 5.936275 9.431947 47 H 9.705026 8.495801 8.823682 10.718792 13.287660 48 H 7.919655 7.341688 6.292757 8.001155 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459961 7.592926 0.000000 44 H 5.556150 4.165025 9.356905 0.000000 45 H 11.634943 9.349113 2.297770 10.327167 0.000000 46 H 8.420655 7.811907 4.764483 7.317403 4.293870 47 H 13.172280 11.218721 4.718800 11.484653 2.456189 48 H 10.454773 9.996465 6.316748 8.892879 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626105982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204665355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3365 442. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000369 -0.000002710 -0.000001753 2 9 0.000000262 -0.000001799 -0.000000395 3 9 -0.000000218 0.000001455 0.000000084 4 8 -0.000000177 0.000001304 0.000000451 5 7 0.000000039 -0.000000607 0.000002418 6 7 -0.000000102 -0.000000267 -0.000001207 7 7 -0.000000031 0.000000376 0.000003075 8 7 0.000000129 -0.000000673 0.000004365 9 7 -0.000000207 0.000001646 -0.000000066 10 6 -0.000000014 0.000000117 0.000000042 11 6 0.000000056 -0.000000319 -0.000001409 12 6 0.000000148 -0.000001083 0.000001115 13 6 -0.000000081 0.000000444 0.000000137 14 6 -0.000000153 0.000000908 -0.000002400 15 6 0.000000173 -0.000000925 -0.000001469 16 6 0.000000126 -0.000000483 -0.000000229 17 6 -0.000000254 0.000001798 0.000000295 18 6 0.000000194 -0.000001165 -0.000001282 19 6 -0.000000031 -0.000000193 -0.000000197 20 6 -0.000000270 0.000002158 0.000000309 21 6 0.000000169 -0.000001319 0.000003171 22 6 0.000000290 -0.000002480 -0.000001526 23 6 -0.000000137 0.000001135 0.000000130 24 6 0.000000105 -0.000000572 -0.000001021 25 6 0.000000062 0.000000354 0.000004172 26 6 0.000000185 -0.000001307 -0.000001358 27 6 -0.000000108 0.000000754 -0.000000494 28 6 0.000000082 -0.000000661 -0.000001203 29 6 -0.000000051 0.000001301 -0.000000204 30 6 -0.000000027 0.000000589 -0.000000553 31 6 -0.000000312 0.000001090 -0.000000227 32 1 0.000000123 -0.000001085 -0.000001731 33 1 0.000000163 -0.000001139 0.000001228 34 1 0.000000273 -0.000002001 0.000000781 35 1 -0.000000248 0.000001676 -0.000002103 36 1 -0.000000197 0.000001339 -0.000002428 37 1 -0.000000096 0.000000544 -0.000003458 38 1 -0.000000159 0.000001387 0.000001438 39 1 -0.000000355 0.000002568 0.000000486 40 1 0.000000139 -0.000000987 -0.000000347 41 1 -0.000000428 0.000003190 0.000000517 42 1 0.000000341 -0.000002245 0.000002746 43 1 0.000000452 -0.000003342 -0.000001675 44 1 -0.000000146 0.000001226 0.000004974 45 1 0.000000292 -0.000002279 -0.000001805 46 1 -0.000000198 0.000001269 -0.000000267 47 1 0.000000148 -0.000001272 -0.000001337 48 1 -0.000000322 0.000002284 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001365 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 0.000000058 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 95 101 102 120 162 163 192 DE= 3.18D-11 DEPred=-2.21D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00117 0.00268 0.00308 0.00436 0.00531 Eigenvalues --- 0.00678 0.01009 0.01124 0.01503 0.01686 Eigenvalues --- 0.01774 0.01801 0.01880 0.02046 0.02097 Eigenvalues --- 0.02141 0.02151 0.02183 0.02188 0.02194 Eigenvalues --- 0.02212 0.02219 0.02232 0.02263 0.02273 Eigenvalues --- 0.02281 0.02311 0.02326 0.02386 0.02486 Eigenvalues --- 0.02536 0.02767 0.02919 0.03947 0.04463 Eigenvalues --- 0.04969 0.05283 0.05578 0.05616 0.05642 Eigenvalues --- 0.05684 0.05905 0.06528 0.06777 0.07199 Eigenvalues --- 0.08022 0.08278 0.08742 0.09263 0.12436 Eigenvalues --- 0.12995 0.14568 0.15130 0.15471 0.15585 Eigenvalues --- 0.15883 0.15955 0.15992 0.16002 0.16014 Eigenvalues --- 0.16041 0.16057 0.16137 0.16364 0.16497 Eigenvalues --- 0.17472 0.19675 0.20384 0.21621 0.21845 Eigenvalues --- 0.22052 0.22622 0.22784 0.23129 0.23747 Eigenvalues --- 0.24206 0.24330 0.24452 0.24967 0.25078 Eigenvalues --- 0.25208 0.25508 0.25899 0.26514 0.27365 Eigenvalues --- 0.28333 0.29629 0.29889 0.31655 0.32344 Eigenvalues --- 0.32690 0.33491 0.33780 0.34394 0.34523 Eigenvalues --- 0.34649 0.34700 0.34875 0.35150 0.35384 Eigenvalues --- 0.35494 0.35510 0.35536 0.35592 0.35669 Eigenvalues --- 0.35713 0.35819 0.36041 0.36130 0.36727 Eigenvalues --- 0.37645 0.39223 0.41843 0.42162 0.42763 Eigenvalues --- 0.43158 0.43828 0.45122 0.45884 0.46287 Eigenvalues --- 0.46689 0.47239 0.47292 0.47801 0.47947 Eigenvalues --- 0.48974 0.49326 0.50139 0.51015 0.52162 Eigenvalues --- 0.53238 0.53744 0.55397 0.55862 0.61636 Eigenvalues --- 0.64772 0.70178 1.28121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-8.46468694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12499 0.87501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.093756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710347 2.595251 2 9 0 -3.549835 -0.978249 1.772325 3 9 0 -6.993183 -0.952002 -1.392038 4 8 0 -0.814881 0.230102 -1.271344 5 7 0 -2.110102 2.017348 0.699239 6 7 0 1.553249 -1.056713 0.251091 7 7 0 -1.842816 2.724440 -0.423182 8 7 0 -3.649923 3.570796 0.627747 9 7 0 8.624538 1.004025 -1.667018 10 6 0 -1.512282 -0.225098 -0.138764 11 6 0 -0.879974 -1.585520 0.283929 12 6 0 -1.358428 0.815104 0.998559 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817002 -2.562793 -0.894343 15 6 0 0.486860 -1.414903 0.895937 16 6 0 -3.943199 -0.794320 0.490850 17 6 0 -3.470594 -0.256777 -1.768119 18 6 0 2.655284 -0.987994 1.077174 19 6 0 -5.286950 -0.974751 0.214103 20 6 0 -4.810333 -0.427857 -2.099012 21 6 0 -3.193780 2.528156 1.301890 22 6 0 2.412472 -1.306151 2.384749 23 6 0 -5.696815 -0.783861 -1.096145 24 6 0 3.949631 -0.574728 0.501322 25 6 0 -2.793046 3.643552 -0.419553 26 6 0 5.148114 -0.723142 1.210032 27 6 0 3.983980 -0.018742 -0.783132 28 6 0 6.352228 -0.316828 0.657983 29 6 0 5.183016 0.389041 -1.346143 30 6 0 6.372917 0.242773 -0.624793 31 6 0 7.618193 0.663609 -1.201722 32 1 0 -1.534001 -2.002958 1.054635 33 1 0 -0.303022 1.077064 1.095210 34 1 0 -1.721734 0.427235 1.949163 35 1 0 -0.154818 -2.176439 -1.669804 36 1 0 -1.811698 -2.712811 -1.320756 37 1 0 -0.436252 -3.529564 -0.556745 38 1 0 -1.005258 1.178564 -1.369889 39 1 0 -2.756050 0.014987 -2.535249 40 1 0 -5.984593 -1.252089 0.993846 41 1 0 -5.164896 -0.289039 -3.112971 42 1 0 -3.601852 2.117708 2.214125 43 1 0 3.096827 -1.312800 3.220009 44 1 0 -2.862563 4.390565 -1.196888 45 1 0 5.149727 -1.170956 2.197652 46 1 0 3.056690 0.090742 -1.332878 47 1 0 7.276207 -0.436359 1.212100 48 1 0 5.201981 0.821316 -2.340136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603196 4.266615 6.291530 0.000000 5 N 5.071073 3.492556 6.085635 2.958892 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803210 7 N 5.961694 4.630774 6.401655 2.828030 1.353237 8 N 7.154725 4.691896 5.976004 4.775379 2.188461 9 N 9.349833 12.805227 15.742136 9.479353 11.038953 10 C 3.851538 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661421 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134038 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016236 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243944 9.959479 4.363638 5.646576 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394975 4.108410 2.353587 4.132987 4.593526 21 C 5.937437 3.555694 5.814139 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113012 5.860057 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617104 11.111810 5.146909 6.593815 25 C 7.096634 5.170890 6.301270 4.036128 2.088695 26 C 4.708263 8.719838 12.419108 6.528646 7.775147 27 C 4.968184 8.013076 11.033578 4.830045 6.594007 28 C 6.082093 9.986495 13.516879 7.442371 8.778446 29 C 6.286814 9.373207 12.249911 6.000469 7.747551 30 C 6.761082 10.280957 13.441309 7.216829 8.767200 31 C 8.192487 11.673281 14.701657 8.444495 10.004298 32 H 2.777003 2.372487 6.073992 3.303615 4.076894 33 H 3.338451 3.901870 7.420361 2.565136 2.075203 34 H 3.336926 2.312707 6.391721 3.351554 2.059515 35 H 4.386447 4.980969 6.952671 2.527033 5.198399 36 H 4.789851 3.949300 5.472962 3.107543 5.152070 37 H 3.830213 4.650610 7.094708 3.845660 5.928533 38 H 5.213131 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858576 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347631 5.191295 2.596876 4.752234 5.402233 42 H 5.814323 3.127753 5.824831 4.845488 2.128442 43 H 2.453392 6.810714 11.099975 6.152581 6.675049 44 H 8.044185 6.173551 6.755970 4.637672 3.129481 45 H 4.442693 8.712084 12.664283 7.040841 8.069426 46 H 4.894767 7.377750 10.103997 3.874567 5.876823 47 H 6.784173 10.854063 14.514231 8.489839 9.715272 48 H 7.107572 9.835906 12.359837 6.139582 8.008424 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611104 10.680471 12.748202 0.000000 10 C 3.200164 2.981598 4.423332 10.324796 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541224 2.429310 3.603095 10.334437 1.548933 13 C 4.650005 3.362066 4.201284 11.772536 1.536012 14 C 3.032883 5.406396 6.925541 10.122346 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507928 4.198659 4.377099 12.877828 2.574837 17 C 5.473217 3.653241 4.519142 12.161088 2.547703 18 C 1.378992 6.022138 7.793599 6.865182 4.407848 19 C 6.840789 5.094331 4.849017 14.176871 3.864532 20 C 6.812754 4.642364 4.977047 13.517865 3.841982 21 C 6.040674 2.199887 1.322737 12.280473 3.533175 22 C 2.313651 6.499047 7.976484 7.768107 4.789623 23 C 7.379222 5.254937 5.111224 14.443808 4.328870 24 C 2.457147 6.729908 8.657631 5.389704 5.510394 25 C 6.436811 1.322013 1.355127 11.784927 4.084808 26 C 3.735492 7.964064 9.807264 4.831774 6.813823 27 C 2.838214 6.450284 8.552885 4.833434 5.537751 28 C 4.872699 8.807780 10.731149 3.509084 7.905298 29 C 4.220968 7.461117 9.593781 3.510732 6.830955 30 C 5.068041 8.584730 10.634939 2.595290 7.914006 31 C 6.469445 9.714105 11.780031 1.159790 9.235001 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951488 2.718516 4.199877 9.345403 2.163476 34 H 3.976313 3.304518 3.917401 10.975190 2.197464 35 H 2.803768 5.331231 7.108109 9.337690 2.827459 36 H 4.066476 5.510926 6.830772 11.083762 2.770464 37 H 3.275012 6.411617 7.883262 10.192352 3.500292 38 H 3.764306 1.996870 4.087490 9.635960 1.934687 39 H 5.242354 3.554709 4.842245 11.456430 2.710671 40 H 7.576867 5.913973 5.370748 15.019885 4.726423 41 H 7.552463 5.229936 5.584482 13.925203 4.710794 42 H 6.364394 3.227649 2.151829 12.875875 3.923152 43 H 3.355993 7.346579 8.722841 7.733453 5.805888 44 H 7.160229 2.101066 2.149709 11.985123 4.924148 45 H 4.091064 8.422502 10.118431 5.633873 7.122910 46 H 2.466971 5.636406 7.805991 5.652138 4.732987 47 H 5.836149 9.788840 11.652428 3.490275 8.894212 48 H 4.853318 7.544916 9.732635 3.492902 7.142993 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400821 5.887068 4.292277 2.217467 19 C 4.449646 4.387737 2.448794 4.871444 5.830567 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409216 22 C 3.915571 4.543228 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509479 7.016589 5.349866 3.585024 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159482 6.689246 8.322415 6.587512 4.722762 27 C 5.220293 5.693070 7.001638 5.434518 4.122910 28 C 7.352159 7.800735 9.418725 7.671501 5.972013 29 C 6.581480 6.962015 8.269264 6.702064 5.507724 30 C 7.534777 7.920639 9.396824 7.722615 6.301284 31 C 8.915412 9.243587 10.698144 9.036407 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062784 35 H 2.166127 4.185471 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745536 3.883469 2.129417 3.619037 4.932959 40 H 5.164522 5.067022 3.424223 5.655723 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984794 2.864843 3.749560 6.270969 5.561881 43 H 4.950746 5.414065 7.177972 5.814501 3.496235 44 H 6.468159 4.457167 4.879809 7.254312 7.021539 45 H 6.339676 6.909293 8.604572 6.862906 4.847298 46 H 4.573975 5.045152 6.138847 4.715829 3.720028 47 H 8.288870 8.727466 10.410883 8.628954 6.866785 48 H 7.047606 7.361106 8.504307 7.054832 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154206 6.828276 4.223151 4.787211 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674013 4.182137 7.305869 5.286758 4.844214 26 C 9.119993 9.130664 2.510379 10.485502 10.497983 27 C 8.066270 7.523133 2.483067 9.373290 8.901621 28 C 10.307849 10.118173 3.780685 11.666206 11.498527 29 C 9.384172 8.687930 3.762728 10.673073 10.054908 30 C 10.427966 9.922271 4.269927 11.753238 11.299918 31 C 11.775234 11.141324 5.705403 13.085545 12.508584 32 H 2.753705 3.842848 4.310542 3.980996 4.812565 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164682 4.682043 4.205564 5.163173 35 H 4.574987 3.832642 4.105480 5.597494 4.991551 36 H 3.392023 2.997361 5.355277 4.177801 3.849482 37 H 4.569211 4.624478 4.322831 5.536293 5.579584 38 H 3.998264 2.880395 4.907307 5.047641 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638283 7.077414 4.050055 5.152036 43 H 7.568295 8.314302 2.211831 8.912769 9.570699 44 H 5.558711 4.721631 8.034108 6.054351 5.274925 45 H 9.259391 9.532733 2.740655 10.625308 10.872732 46 H 7.287507 6.551003 2.670796 8.552471 7.921235 47 H 11.248262 11.153820 4.655688 12.614229 12.531879 48 H 9.708711 8.758028 4.630040 10.943841 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829248 2.538728 9.780060 0.000000 25 C 2.089990 7.711101 5.337756 8.006597 0.000000 26 C 8.953579 3.033744 11.087589 1.400236 9.207909 27 C 7.896470 3.763314 9.716027 1.400044 7.711853 28 C 9.981724 4.413860 12.185013 2.421472 10.024058 29 C 9.042047 4.946630 10.945727 2.421408 8.664178 30 C 10.022813 5.209764 12.122483 2.794415 9.778666 31 C 11.253593 6.621349 13.393870 4.229915 10.857520 32 H 4.831873 4.222487 4.841598 5.693525 5.970051 33 H 3.241121 3.836213 6.112126 4.600672 3.883502 34 H 2.645704 4.504000 5.151886 5.938397 4.135604 35 H 6.340305 4.877272 5.743004 4.911799 6.511196 36 H 6.021308 5.792501 4.343436 6.409702 6.494503 37 H 6.910460 4.659526 5.958470 5.393193 7.551616 38 H 3.708022 5.652610 5.092814 5.579103 3.189905 39 H 4.607739 7.257093 3.370056 7.384760 4.200479 40 H 4.708905 8.511652 2.161045 9.969463 6.012568 41 H 5.595791 9.416790 2.143682 9.809145 5.324044 42 H 1.080353 6.922716 4.875024 8.198036 3.149385 43 H 7.616026 1.079835 9.810051 2.943346 8.514836 44 H 3.134033 8.550245 5.900663 8.599072 1.080329 45 H 9.170601 2.746971 11.342240 2.161771 9.649709 46 H 7.207729 4.023317 8.800274 2.145806 6.904784 47 H 10.881959 5.078146 13.181353 3.404476 10.986256 48 H 9.309482 5.884897 11.086382 3.404585 8.693338 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523545 8.389467 33 H 5.741848 4.807010 6.813696 6.044022 6.944251 34 H 7.004606 6.341885 8.210337 7.650888 8.496038 35 H 6.206981 4.750946 7.156703 5.931182 7.039599 36 H 7.668289 6.413808 8.735321 7.651677 8.729706 37 H 6.494817 5.649387 7.607936 6.895998 7.784596 38 H 6.938045 5.164332 7.776958 6.238481 7.474513 39 H 8.777686 6.964126 9.657513 8.036333 9.329510 40 H 11.147362 10.200551 12.376779 11.527547 12.552397 41 H 11.190843 9.444741 12.118788 10.519542 11.815032 42 H 9.254217 8.431655 10.364953 9.635232 10.539015 43 H 2.931805 4.299624 4.260701 5.300773 5.285364 44 H 9.803786 8.154038 10.512492 8.986981 10.140295 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257874 3.317152 0.000000 34 H 9.859928 2.596395 1.778836 0.000000 35 H 8.288828 3.058563 4.272300 4.725597 0.000000 36 H 10.016847 2.494692 4.740901 4.534353 1.776170 37 H 9.103448 2.476313 4.895685 4.856779 1.774556 38 H 8.640449 4.034845 2.565181 3.477635 3.474082 39 H 10.479690 4.295669 4.508390 4.620575 3.509665 40 H 13.911369 4.513897 6.141293 4.680249 6.475780 41 H 12.960238 5.787042 6.573647 6.163896 5.544898 42 H 11.818282 4.753978 3.635545 2.542193 6.738445 43 H 6.625756 5.158462 4.667461 5.278380 5.935430 44 H 11.123690 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831613 6.000120 7.059244 6.641265 46 H 4.599205 5.581957 4.260999 5.806751 3.945556 47 H 2.674588 8.949793 7.729736 9.069289 8.158026 48 H 2.675619 8.054468 6.494002 8.154215 6.175044 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131720 4.675444 2.403590 0.000000 40 H 4.990405 6.194781 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742866 2.495743 4.297129 42 H 6.247715 7.042047 4.524317 5.262448 4.303728 43 H 6.831704 5.626771 6.640870 8.315177 9.350490 44 H 7.181755 8.308142 3.714359 4.576925 6.810722 45 H 7.950971 6.659796 7.492091 9.290215 11.199500 46 H 5.617940 5.090151 4.205253 5.936276 9.431948 47 H 9.705030 8.495808 8.823679 10.718792 13.287658 48 H 7.919651 7.341682 6.292760 8.001155 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459960 7.592923 0.000000 44 H 5.556150 4.165025 9.356906 0.000000 45 H 11.634944 9.349102 2.297767 10.327159 0.000000 46 H 8.420655 7.811914 4.764485 7.317413 4.293870 47 H 13.172281 11.218710 4.718799 11.484646 2.456189 48 H 10.454774 9.996469 6.316750 8.892887 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626758164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205317536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1522 405. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000355 -0.000002671 -0.000001786 2 9 0.000000243 -0.000001813 -0.000000416 3 9 -0.000000221 0.000001434 0.000000078 4 8 -0.000000160 0.000001284 0.000000443 5 7 0.000000046 -0.000000623 0.000002419 6 7 -0.000000094 -0.000000310 -0.000001226 7 7 0.000000024 0.000000476 0.000003107 8 7 0.000000090 -0.000000695 0.000004325 9 7 -0.000000129 0.000001633 -0.000000121 10 6 -0.000000017 0.000000117 0.000000058 11 6 0.000000052 -0.000000309 -0.000001397 12 6 0.000000173 -0.000001081 0.000001116 13 6 -0.000000088 0.000000467 0.000000082 14 6 -0.000000146 0.000000894 -0.000002420 15 6 0.000000171 -0.000000916 -0.000001427 16 6 0.000000114 -0.000000490 -0.000000169 17 6 -0.000000248 0.000001823 0.000000316 18 6 0.000000135 -0.000001174 -0.000001291 19 6 -0.000000003 -0.000000219 -0.000000186 20 6 -0.000000294 0.000002160 0.000000316 21 6 0.000000140 -0.000001353 0.000003151 22 6 0.000000302 -0.000002479 -0.000001477 23 6 -0.000000117 0.000001142 0.000000101 24 6 0.000000123 -0.000000563 -0.000001006 25 6 0.000000065 0.000000337 0.000004184 26 6 0.000000275 -0.000001370 -0.000001366 27 6 -0.000000106 0.000000879 -0.000000538 28 6 0.000000094 -0.000000703 -0.000001378 29 6 0.000000085 0.000001368 -0.000000083 30 6 0.000000097 0.000000623 -0.000000623 31 6 -0.000000641 0.000001000 -0.000000065 32 1 0.000000134 -0.000001088 -0.000001735 33 1 0.000000161 -0.000001136 0.000001239 34 1 0.000000264 -0.000002005 0.000000779 35 1 -0.000000249 0.000001677 -0.000002101 36 1 -0.000000192 0.000001338 -0.000002424 37 1 -0.000000099 0.000000549 -0.000003456 38 1 -0.000000169 0.000001393 0.000001441 39 1 -0.000000352 0.000002589 0.000000495 40 1 0.000000139 -0.000001007 -0.000000349 41 1 -0.000000431 0.000003197 0.000000518 42 1 0.000000320 -0.000002247 0.000002737 43 1 0.000000457 -0.000003333 -0.000001678 44 1 -0.000000138 0.000001229 0.000004981 45 1 0.000000289 -0.000002349 -0.000001826 46 1 -0.000000223 0.000001345 -0.000000230 47 1 0.000000127 -0.000001361 -0.000001370 48 1 -0.000000357 0.000002342 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000080 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 95 101 102 120 144 162 163 193 DE= -1.96D-11 DEPred=-7.09D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00164 0.00267 0.00397 0.00458 0.00520 Eigenvalues --- 0.00644 0.01005 0.01130 0.01523 0.01749 Eigenvalues --- 0.01767 0.01833 0.01886 0.02048 0.02097 Eigenvalues --- 0.02141 0.02152 0.02184 0.02191 0.02193 Eigenvalues --- 0.02216 0.02219 0.02233 0.02263 0.02275 Eigenvalues --- 0.02282 0.02319 0.02373 0.02399 0.02489 Eigenvalues --- 0.02537 0.02765 0.02925 0.03958 0.04545 Eigenvalues --- 0.04994 0.05242 0.05586 0.05604 0.05663 Eigenvalues --- 0.05690 0.05963 0.06518 0.06931 0.07113 Eigenvalues --- 0.08019 0.08268 0.08754 0.09257 0.12449 Eigenvalues --- 0.13125 0.14354 0.14927 0.15489 0.15606 Eigenvalues --- 0.15889 0.15980 0.15992 0.16003 0.16016 Eigenvalues --- 0.16044 0.16062 0.16134 0.16440 0.16716 Eigenvalues --- 0.17633 0.19230 0.20151 0.21681 0.21837 Eigenvalues --- 0.22167 0.22543 0.22816 0.23183 0.23783 Eigenvalues --- 0.24249 0.24292 0.24473 0.24977 0.25060 Eigenvalues --- 0.25234 0.25504 0.25932 0.26558 0.27361 Eigenvalues --- 0.28025 0.29674 0.30020 0.31772 0.32284 Eigenvalues --- 0.32740 0.33306 0.33744 0.34364 0.34524 Eigenvalues --- 0.34633 0.34716 0.34832 0.35171 0.35395 Eigenvalues --- 0.35501 0.35523 0.35565 0.35638 0.35696 Eigenvalues --- 0.35716 0.35943 0.36073 0.36151 0.37148 Eigenvalues --- 0.37386 0.39253 0.41799 0.42178 0.43011 Eigenvalues --- 0.43236 0.43870 0.45095 0.45811 0.46327 Eigenvalues --- 0.46694 0.47271 0.47504 0.47694 0.47983 Eigenvalues --- 0.48982 0.49122 0.49938 0.51241 0.51992 Eigenvalues --- 0.53269 0.53677 0.55353 0.56138 0.61894 Eigenvalues --- 0.64781 0.71612 1.28357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.38889369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45006 0.54994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 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0.00000 3.13975 D98 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.198108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710362 2.595249 2 9 0 -3.549833 -0.978240 1.772328 3 9 0 -6.993186 -0.951997 -1.392029 4 8 0 -0.814881 0.230092 -1.271350 5 7 0 -2.110093 2.017348 0.699231 6 7 0 1.553246 -1.056715 0.251092 7 7 0 -1.842806 2.724436 -0.423193 8 7 0 -3.649908 3.570801 0.627738 9 7 0 8.624529 1.004049 -1.667009 10 6 0 -1.512281 -0.225103 -0.138766 11 6 0 -0.879977 -1.585525 0.283930 12 6 0 -1.358422 0.815102 0.998553 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817007 -2.562801 -0.894339 15 6 0 0.486858 -1.414909 0.895937 16 6 0 -3.943199 -0.794315 0.490853 17 6 0 -3.470596 -0.256782 -1.768118 18 6 0 2.655282 -0.988000 1.077174 19 6 0 -5.286950 -0.974744 0.214109 20 6 0 -4.810336 -0.427860 -2.099009 21 6 0 -3.193768 2.528162 1.301882 22 6 0 2.412471 -1.306163 2.384748 23 6 0 -5.696818 -0.783858 -1.096139 24 6 0 3.949628 -0.574728 0.501323 25 6 0 -2.793032 3.643552 -0.419564 26 6 0 5.148113 -0.723153 1.210028 27 6 0 3.983973 -0.018726 -0.783124 28 6 0 6.352225 -0.316832 0.657981 29 6 0 5.183008 0.389063 -1.346133 30 6 0 6.372911 0.242785 -0.624788 31 6 0 7.618185 0.663628 -1.201715 32 1 0 -1.534005 -2.002959 1.054637 33 1 0 -0.303015 1.077059 1.095202 34 1 0 -1.721728 0.427237 1.949159 35 1 0 -0.154822 -2.176452 -1.669801 36 1 0 -1.811703 -2.712817 -1.320752 37 1 0 -0.436259 -3.529572 -0.556739 38 1 0 -1.005254 1.178555 -1.369896 39 1 0 -2.756052 0.014976 -2.535250 40 1 0 -5.984593 -1.252077 0.993855 41 1 0 -5.164900 -0.289045 -3.112968 42 1 0 -3.601839 2.117717 2.214119 43 1 0 3.096827 -1.312816 3.220006 44 1 0 -2.862548 4.390563 -1.196900 45 1 0 5.149728 -1.170980 2.197641 46 1 0 3.056682 0.090765 -1.332866 47 1 0 7.276206 -0.436371 1.212094 48 1 0 5.201970 0.821350 -2.340120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603202 4.266615 6.291530 0.000000 5 N 5.071081 3.492554 6.085636 2.958893 0.000000 6 N 2.560267 5.325573 8.703580 3.095436 4.803201 7 N 5.961702 4.630774 6.401657 2.828030 1.353237 8 N 7.154733 4.691895 5.976008 4.775380 2.188461 9 N 9.349832 12.805218 15.742133 9.479346 11.038930 10 C 3.851542 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661428 2.935487 6.370878 2.406269 1.449137 13 C 5.012200 2.370433 4.133248 2.419189 2.855185 14 C 3.922255 4.134040 6.402154 2.818226 5.018895 15 C 1.745966 4.153747 7.835824 3.016237 4.308507 16 C 5.231403 1.353050 3.587831 3.733784 3.362908 17 C 6.247537 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243940 9.959477 4.363638 5.646570 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593528 21 C 5.937444 3.555693 5.814141 4.190674 1.341071 22 C 1.716224 6.002638 10.141788 5.113016 5.860058 23 C 7.493171 3.588235 1.340296 4.989199 4.892310 24 C 3.982659 7.617098 11.111808 5.146906 6.593803 25 C 7.096642 5.170889 6.301273 4.036128 2.088695 26 C 4.708263 8.719835 12.419106 6.528645 7.775140 27 C 4.968184 8.013067 11.033575 4.830038 6.593983 28 C 6.082094 9.986490 13.516877 7.442369 8.778435 29 C 6.286813 9.373198 12.249908 6.000461 7.747525 30 C 6.761082 10.280949 13.441306 7.216824 8.767181 31 C 8.192486 11.673272 14.701653 8.444489 10.004276 32 H 2.777002 2.372487 6.073990 3.303615 4.076894 33 H 3.338460 3.901869 7.420362 2.565137 2.075202 34 H 3.336933 2.312705 6.391721 3.351554 2.059515 35 H 4.386443 4.980971 6.952674 2.527033 5.198399 36 H 4.789848 3.949304 5.472964 3.107541 5.152071 37 H 3.830206 4.650612 7.094709 3.845660 5.928533 38 H 5.213137 4.582600 6.355711 0.972386 2.491090 39 H 6.453402 4.491302 4.493918 2.326342 3.858578 40 H 6.945153 2.570810 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402236 42 H 5.814330 3.127752 5.824833 4.845488 2.128442 43 H 2.453392 6.810713 11.099974 6.152585 6.675052 44 H 8.044193 6.173550 6.755974 4.637672 3.129481 45 H 4.442694 8.712083 12.664282 7.040842 8.069427 46 H 4.894766 7.377739 10.103994 3.874557 5.876793 47 H 6.784173 10.854059 14.514229 8.489837 9.715264 48 H 7.107571 9.835895 12.359833 6.139573 8.008392 6 7 8 9 10 6 N 0.000000 7 N 5.126883 0.000000 8 N 6.973419 2.255307 0.000000 9 N 7.611104 10.680445 12.748172 0.000000 10 C 3.200160 2.981598 4.423332 10.324789 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541215 2.429310 3.603095 10.334420 1.548933 13 C 4.650002 3.362067 4.201286 11.772530 1.536012 14 C 3.032887 5.406396 6.925542 10.122353 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507925 4.198659 4.377100 12.877821 2.574837 17 C 5.473216 3.653244 4.519146 12.161084 2.547703 18 C 1.378992 6.022132 7.793592 6.865181 4.407846 19 C 6.840787 5.094332 4.849019 14.176865 3.864533 20 C 6.812753 4.642366 4.977051 13.517862 3.841982 21 C 6.040665 2.199888 1.322737 12.280447 3.533176 22 C 2.313651 6.499050 7.976485 7.768107 4.789624 23 C 7.379221 5.254939 5.111228 14.443804 4.328870 24 C 2.457148 6.729896 8.657617 5.389703 5.510390 25 C 6.436802 1.322013 1.355127 11.784897 4.084808 26 C 3.735491 7.964058 9.807256 4.831774 6.813820 27 C 2.838214 6.450259 8.552858 4.833433 5.537743 28 C 4.872699 8.807768 10.731136 3.509084 7.905295 29 C 4.220969 7.461089 9.593750 3.510731 6.830947 30 C 5.068041 8.584709 10.634915 2.595290 7.914000 31 C 6.469445 9.714081 11.780003 1.159791 9.234994 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951478 2.718516 4.199876 9.345383 2.163476 34 H 3.976305 3.304518 3.917401 10.975173 2.197464 35 H 2.803771 5.331231 7.108110 9.337697 2.827459 36 H 4.066479 5.510926 6.830774 11.083769 2.770463 37 H 3.275018 6.411617 7.883263 10.192365 3.500292 38 H 3.764300 1.996870 4.087490 9.635946 1.934687 39 H 5.242353 3.554712 4.842248 11.456427 2.710671 40 H 7.576864 5.913973 5.370750 15.019878 4.726423 41 H 7.552463 5.229939 5.584487 13.925202 4.710794 42 H 6.364385 3.227649 2.151829 12.875849 3.923153 43 H 3.355993 7.346583 8.722844 7.733451 5.805890 44 H 7.160220 2.101066 2.149709 11.985092 4.924149 45 H 4.091063 8.422503 10.118432 5.633872 7.122910 46 H 2.466973 5.636373 7.805957 5.652138 4.732977 47 H 5.836148 9.788832 11.652418 3.490275 8.894209 48 H 4.853319 7.544880 9.732595 3.492902 7.142982 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896297 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400815 5.887067 4.292278 2.217467 19 C 4.449646 4.387737 2.448794 4.871446 5.830566 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409215 22 C 3.915571 4.543230 6.178598 4.770857 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527207 24 C 4.939033 5.509469 7.016586 5.349870 3.585024 25 C 5.612302 3.474089 4.081520 6.530613 6.170596 26 C 6.159481 6.689241 8.322413 6.587512 4.722762 27 C 5.220294 5.693051 7.001632 5.434528 4.122911 28 C 7.352159 7.800727 9.418722 7.671503 5.972012 29 C 6.581481 6.961995 8.269258 6.702074 5.507724 30 C 7.534777 7.920624 9.396819 7.722622 6.301284 31 C 8.915412 9.243570 10.698138 9.036414 7.718567 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224255 3.062782 35 H 2.166127 4.185470 3.545713 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753193 39 H 3.745536 3.883470 2.129417 3.619036 4.932959 40 H 5.164522 5.067022 3.424223 5.655725 6.474239 41 H 5.619639 5.710781 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749561 6.270970 5.561879 43 H 4.950746 5.414068 7.177973 5.814499 3.496235 44 H 6.468159 4.457167 4.879811 7.254313 7.021538 45 H 6.339675 6.909294 8.604572 6.862902 4.847297 46 H 4.573976 5.045128 6.138839 4.715844 3.720029 47 H 8.288869 8.727461 10.410881 8.628954 6.866785 48 H 7.047607 7.361082 8.504299 7.054846 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154209 6.828270 4.223152 4.787214 22 C 6.651569 7.277223 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766027 1.475713 9.249696 9.138942 25 C 4.674014 4.182140 7.305862 5.286760 4.844218 26 C 9.119990 9.130663 2.510379 10.485499 10.497982 27 C 8.066264 7.523130 2.483067 9.373285 8.901619 28 C 10.307845 10.118171 3.780685 11.666203 11.498526 29 C 9.384165 8.687926 3.762728 10.673067 10.054905 30 C 10.427960 9.922268 4.269927 11.753233 11.299916 31 C 11.775227 11.141321 5.705402 13.085539 12.508582 32 H 2.753704 3.842847 4.310542 3.980994 4.812563 33 H 4.137416 4.473400 3.607813 5.461303 5.725706 34 H 2.924684 4.164682 4.682037 4.205563 5.163173 35 H 4.574989 3.832644 4.105481 5.597496 4.991554 36 H 3.392025 2.997361 5.355278 4.177804 3.849482 37 H 4.569212 4.624478 4.322834 5.536295 5.579584 38 H 3.998265 2.880396 4.907305 5.047642 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638285 7.077407 4.050056 5.152038 43 H 7.568295 8.314304 2.211831 8.912768 9.570700 44 H 5.558712 4.721634 8.034102 6.054353 5.274929 45 H 9.259390 9.532732 2.740655 10.625307 10.872732 46 H 7.287499 6.550999 2.670796 8.552464 7.921232 47 H 11.248260 11.153818 4.655688 12.614226 12.531878 48 H 9.708702 8.758023 4.630040 10.943834 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794292 8.840245 0.000000 24 C 7.829235 2.538728 9.780057 0.000000 25 C 2.089990 7.711103 5.337760 8.006584 0.000000 26 C 8.953572 3.033744 11.087588 1.400236 9.207902 27 C 7.896445 3.763314 9.716024 1.400044 7.711826 28 C 9.981712 4.413861 12.185011 2.421472 10.024045 29 C 9.042019 4.946630 10.945723 2.421408 8.664147 30 C 10.022791 5.209763 12.122480 2.794415 9.778642 31 C 11.253568 6.621348 13.393866 4.229914 10.857493 32 H 4.831873 4.222486 4.841596 5.693525 5.970051 33 H 3.241121 3.836215 6.112126 4.600659 3.883501 34 H 2.645705 4.504000 5.151886 5.938387 4.135604 35 H 6.340306 4.877270 5.743007 4.911802 6.511197 36 H 6.021310 5.792500 4.343438 6.409705 6.494504 37 H 6.910461 4.659524 5.958471 5.393200 7.551616 38 H 3.708022 5.652612 5.092816 5.579097 3.189905 39 H 4.607741 7.257095 3.370056 7.384759 4.200483 40 H 4.708906 8.511650 2.161045 9.969460 6.012570 41 H 5.595794 9.416791 2.143682 9.809145 5.324049 42 H 1.080353 6.922716 4.875026 8.198023 3.149385 43 H 7.616029 1.079835 9.810051 2.943345 8.514840 44 H 3.134032 8.550247 5.900666 8.599059 1.080329 45 H 9.170602 2.746972 11.342239 2.161771 9.649710 46 H 7.207698 4.023316 8.800270 2.145806 6.904749 47 H 10.881951 5.078146 13.181351 3.404476 10.986247 48 H 9.309447 5.884896 11.086377 3.404585 8.693298 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805347 6.145131 8.074217 7.523545 8.389467 33 H 5.741842 4.806987 6.813687 6.043998 6.944233 34 H 7.004600 6.341867 8.210329 7.650869 8.496023 35 H 6.206981 4.750958 7.156704 5.931193 7.039606 36 H 7.668289 6.413816 8.735323 7.651686 8.729711 37 H 6.494819 5.649403 7.607941 6.896015 7.784608 38 H 6.938042 5.164317 7.776952 6.238466 7.474502 39 H 8.777686 6.964124 9.657512 8.036331 9.329508 40 H 11.147360 10.200545 12.376776 11.527541 12.552391 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254210 8.431631 10.364941 9.635205 10.538995 43 H 2.931806 4.299622 4.260701 5.300771 5.285363 44 H 9.803779 8.154011 10.512478 8.986949 10.140270 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257855 3.317152 0.000000 34 H 9.859912 2.596394 1.778836 0.000000 35 H 8.288835 3.058563 4.272299 4.725597 0.000000 36 H 10.016853 2.494692 4.740901 4.534353 1.776170 37 H 9.103461 2.476313 4.895684 4.856778 1.774556 38 H 8.640436 4.034845 2.565181 3.477635 3.474082 39 H 10.479688 4.295667 4.508391 4.620575 3.509666 40 H 13.911363 4.513895 6.141292 4.680248 6.475783 41 H 12.960236 5.787040 6.573648 6.163896 5.544900 42 H 11.818259 4.753979 3.635544 2.542193 6.738446 43 H 6.625754 5.158462 4.667465 5.278382 5.935428 44 H 11.123661 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831612 6.000121 7.059245 6.641260 46 H 4.599205 5.581958 4.260969 5.806729 3.945574 47 H 2.674587 8.949793 7.729730 9.069283 8.158025 48 H 2.675619 8.054469 6.493974 8.154192 6.175060 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131718 4.675443 2.403592 0.000000 40 H 4.990408 6.194782 6.024044 4.948079 0.000000 41 H 4.508951 6.276572 4.742868 2.495743 4.297129 42 H 6.247717 7.042047 4.524317 5.262450 4.303728 43 H 6.831703 5.626768 6.640874 8.315179 9.350488 44 H 7.181757 8.308142 3.714359 4.576929 6.810724 45 H 7.950967 6.659792 7.492092 9.290215 11.199499 46 H 5.617953 5.090173 4.205233 5.936273 9.431940 47 H 9.705030 8.495810 8.823675 10.718791 13.287655 48 H 7.919664 7.341704 6.292739 8.001152 11.855534 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459962 7.592924 0.000000 44 H 5.556156 4.165025 9.356909 0.000000 45 H 11.634944 9.349103 2.297770 10.327160 0.000000 46 H 8.420654 7.811884 4.764483 7.317378 4.293870 47 H 13.172280 11.218702 4.718800 11.484636 2.456189 48 H 10.454773 9.996436 6.316748 8.892845 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629823387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208382752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000002670 -0.000001785 2 9 0.000000228 -0.000001822 -0.000000403 3 9 -0.000000219 0.000001449 0.000000091 4 8 -0.000000165 0.000001282 0.000000444 5 7 0.000000083 -0.000000729 0.000002519 6 7 0.000000130 -0.000000306 -0.000001186 7 7 -0.000000014 0.000000418 0.000003186 8 7 0.000000150 -0.000000624 0.000004232 9 7 -0.000000285 0.000001596 -0.000000057 10 6 -0.000000056 0.000000112 0.000000128 11 6 0.000000018 -0.000000287 -0.000001435 12 6 0.000000145 -0.000001001 0.000001092 13 6 -0.000000052 0.000000493 -0.000000001 14 6 -0.000000141 0.000000901 -0.000002414 15 6 0.000000082 -0.000000976 -0.000001351 16 6 0.000000055 -0.000000506 -0.000000170 17 6 -0.000000204 0.000001816 0.000000365 18 6 0.000000164 -0.000001121 -0.000001281 19 6 0.000000016 -0.000000207 -0.000000175 20 6 -0.000000320 0.000002144 0.000000329 21 6 0.000000265 -0.000001404 0.000003062 22 6 0.000000348 -0.000002465 -0.000001631 23 6 -0.000000104 0.000001129 0.000000090 24 6 0.000000034 -0.000000565 -0.000001063 25 6 -0.000000109 0.000000464 0.000004173 26 6 0.000000102 -0.000001279 -0.000001364 27 6 -0.000000129 0.000000697 -0.000000414 28 6 0.000000076 -0.000000784 -0.000000975 29 6 -0.000000312 0.000001295 -0.000000284 30 6 -0.000000154 0.000000552 -0.000000531 31 6 0.000000128 0.000001238 -0.000000391 32 1 0.000000154 -0.000001116 -0.000001740 33 1 0.000000165 -0.000001146 0.000001240 34 1 0.000000285 -0.000001990 0.000000750 35 1 -0.000000246 0.000001683 -0.000002106 36 1 -0.000000205 0.000001337 -0.000002431 37 1 -0.000000094 0.000000540 -0.000003453 38 1 -0.000000187 0.000001386 0.000001432 39 1 -0.000000349 0.000002596 0.000000491 40 1 0.000000136 -0.000001004 -0.000000360 41 1 -0.000000428 0.000003199 0.000000517 42 1 0.000000316 -0.000002258 0.000002771 43 1 0.000000434 -0.000003338 -0.000001683 44 1 -0.000000125 0.000001222 0.000004982 45 1 0.000000305 -0.000002295 -0.000001807 46 1 -0.000000159 0.000001312 -0.000000236 47 1 0.000000196 -0.000001305 -0.000001353 48 1 -0.000000300 0.000002333 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000031 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 95 101 102 120 162 163 194 DE= 4.55D-12 DEPred=-1.20D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00204 0.00237 0.00273 0.00425 0.00518 Eigenvalues --- 0.00642 0.01002 0.01106 0.01513 0.01727 Eigenvalues --- 0.01743 0.01791 0.01883 0.02046 0.02098 Eigenvalues --- 0.02144 0.02151 0.02183 0.02188 0.02193 Eigenvalues --- 0.02211 0.02218 0.02233 0.02263 0.02274 Eigenvalues --- 0.02282 0.02307 0.02350 0.02379 0.02485 Eigenvalues --- 0.02534 0.02759 0.02937 0.03933 0.04470 Eigenvalues --- 0.04972 0.05266 0.05570 0.05611 0.05631 Eigenvalues --- 0.05684 0.05904 0.06533 0.06703 0.07196 Eigenvalues --- 0.08079 0.08257 0.08564 0.09267 0.12416 Eigenvalues --- 0.13156 0.14573 0.15086 0.15488 0.15600 Eigenvalues --- 0.15864 0.15970 0.15992 0.16002 0.16015 Eigenvalues --- 0.16041 0.16053 0.16141 0.16411 0.16483 Eigenvalues --- 0.17528 0.19657 0.19858 0.21603 0.21849 Eigenvalues --- 0.22126 0.22591 0.22787 0.23159 0.23727 Eigenvalues --- 0.24173 0.24313 0.24462 0.24967 0.25066 Eigenvalues --- 0.25215 0.25508 0.25889 0.26579 0.27349 Eigenvalues --- 0.28254 0.29623 0.29732 0.31720 0.32356 Eigenvalues --- 0.32441 0.33330 0.33780 0.34379 0.34520 Eigenvalues --- 0.34621 0.34702 0.34841 0.35176 0.35390 Eigenvalues --- 0.35501 0.35514 0.35535 0.35594 0.35668 Eigenvalues --- 0.35714 0.35818 0.36051 0.36123 0.36694 Eigenvalues --- 0.37610 0.39330 0.41684 0.42118 0.42802 Eigenvalues --- 0.43198 0.43825 0.45146 0.45903 0.46337 Eigenvalues --- 0.46683 0.47211 0.47471 0.47771 0.47963 Eigenvalues --- 0.48884 0.49134 0.50043 0.51030 0.52218 Eigenvalues --- 0.53313 0.53717 0.55445 0.55840 0.61341 Eigenvalues --- 0.64799 0.71091 1.28153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.78317257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75217 0.24783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 0.00000 0.00000 -0.75214 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0.00000 0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 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 0.000017 0.000004 NO Predicted change in Energy=-2.978362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710333 2.595257 2 9 0 -3.549838 -0.978257 1.772322 3 9 0 -6.993179 -0.952011 -1.392047 4 8 0 -0.814880 0.230107 -1.271339 5 7 0 -2.110109 2.017349 0.699242 6 7 0 1.553250 -1.056709 0.251093 7 7 0 -1.842818 2.724444 -0.423177 8 7 0 -3.649932 3.570795 0.627745 9 7 0 8.624541 1.004006 -1.667028 10 6 0 -1.512283 -0.225096 -0.138760 11 6 0 -0.879973 -1.585516 0.283933 12 6 0 -1.358434 0.815106 0.998564 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.816998 -2.562790 -0.894338 15 6 0 0.486861 -1.414896 0.895941 16 6 0 -3.943200 -0.794326 0.490847 17 6 0 -3.470592 -0.256775 -1.768119 18 6 0 2.655285 -0.987988 1.077176 19 6 0 -5.286950 -0.974760 0.214097 20 6 0 -4.810330 -0.427857 -2.099015 21 6 0 -3.193791 2.528155 1.301887 22 6 0 2.412473 -1.306139 2.384753 23 6 0 -5.696813 -0.783867 -1.096151 24 6 0 3.949633 -0.574726 0.501321 25 6 0 -2.793050 3.643555 -0.419551 26 6 0 5.148118 -0.723152 1.210027 27 6 0 3.983980 -0.018733 -0.783130 28 6 0 6.352232 -0.316842 0.657976 29 6 0 5.183017 0.389045 -1.346143 30 6 0 6.372920 0.242765 -0.624798 31 6 0 7.618196 0.663595 -1.201729 32 1 0 -1.533999 -2.002955 1.054640 33 1 0 -0.303030 1.077068 1.095220 34 1 0 -1.721744 0.427236 1.949166 35 1 0 -0.154814 -2.176435 -1.669799 36 1 0 -1.811694 -2.712809 -1.320751 37 1 0 -0.436246 -3.529559 -0.556740 38 1 0 -1.005258 1.178569 -1.369883 39 1 0 -2.756047 0.014993 -2.535247 40 1 0 -5.984593 -1.252102 0.993838 41 1 0 -5.164891 -0.289037 -3.112975 42 1 0 -3.601867 2.117705 2.214120 43 1 0 3.096829 -1.312785 3.220012 44 1 0 -2.862564 4.390569 -1.196885 45 1 0 5.149731 -1.170972 2.197643 46 1 0 3.056689 0.090759 -1.332872 47 1 0 7.276212 -0.436383 1.212088 48 1 0 5.201981 0.821325 -2.340133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603192 4.266616 6.291530 0.000000 5 N 5.071069 3.492560 6.085636 2.958892 0.000000 6 N 2.560267 5.325580 8.703581 3.095437 4.803215 7 N 5.961688 4.630781 6.401660 2.828030 1.353237 8 N 7.154723 4.691903 5.976005 4.775378 2.188461 9 N 9.349832 12.805234 15.742135 9.479355 11.038968 10 C 3.851536 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370364 2.391567 3.829668 12 C 3.661417 2.935490 6.370877 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922261 4.134034 6.402151 2.818227 5.018895 15 C 1.745966 4.153750 7.835825 3.016233 4.308509 16 C 5.231404 1.353049 3.587831 3.733784 3.362910 17 C 6.247535 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243948 9.959479 4.363636 5.646581 19 C 6.538404 2.333588 2.343382 4.863911 4.390945 20 C 7.394977 4.108410 2.353587 4.132988 4.593525 21 C 5.937436 3.555700 5.814137 4.190672 1.341071 22 C 1.716224 6.002644 10.141791 5.113009 5.860057 23 C 7.493174 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617109 11.111810 5.146908 6.593823 25 C 7.096629 5.170897 6.301275 4.036128 2.088695 26 C 4.708263 8.719845 12.419109 6.528646 7.775160 27 C 4.968184 8.013079 11.033577 4.830044 6.594011 28 C 6.082093 9.986503 13.516880 7.442372 8.778461 29 C 6.286813 9.373212 12.249910 6.000469 7.747559 30 C 6.761082 10.280963 13.441308 7.216830 8.767212 31 C 8.192486 11.673287 14.701656 8.444496 10.004312 32 H 2.777004 2.372484 6.073994 3.303615 4.076894 33 H 3.338444 3.901871 7.420361 2.565138 2.075202 34 H 3.336926 2.312707 6.391718 3.351554 2.059515 35 H 4.386448 4.980965 6.952668 2.527034 5.198399 36 H 4.789853 3.949294 5.472960 3.107545 5.152070 37 H 3.830216 4.650605 7.094707 3.845661 5.928533 38 H 5.213125 4.582602 6.355711 0.972386 2.491089 39 H 6.453399 4.491303 4.493917 2.326342 3.858572 40 H 6.945157 2.570810 2.607633 5.835572 5.078162 41 H 8.347633 5.191295 2.596876 4.752234 5.402231 42 H 5.814324 3.127758 5.824826 4.845487 2.128442 43 H 2.453392 6.810719 11.099978 6.152577 6.675049 44 H 8.044179 6.173559 6.755977 4.637672 3.129481 45 H 4.442693 8.712091 12.664284 7.040840 8.069441 46 H 4.894766 7.377752 10.103995 3.874564 5.876822 47 H 6.784173 10.854071 14.514232 8.489840 9.715289 48 H 7.107571 9.835910 12.359835 6.139583 8.008429 6 7 8 9 10 6 N 0.000000 7 N 5.126894 0.000000 8 N 6.973433 2.255306 0.000000 9 N 7.611104 10.680482 12.748219 0.000000 10 C 3.200165 2.981599 4.423332 10.324800 0.000000 11 C 2.490238 4.472453 5.863312 10.042294 1.558599 12 C 3.541230 2.429310 3.603095 10.334450 1.548933 13 C 4.650006 3.362069 4.201284 11.772538 1.536012 14 C 3.032880 5.406398 6.925541 10.122339 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507929 4.198664 4.377103 12.877831 2.574837 17 C 5.473217 3.653243 4.519139 12.161087 2.547703 18 C 1.378992 6.022138 7.793604 6.865181 4.407849 19 C 6.840790 5.094337 4.849021 14.176873 3.864532 20 C 6.812754 4.642366 4.977044 13.517863 3.841982 21 C 6.040680 2.199887 1.322737 12.280491 3.533175 22 C 2.313651 6.499044 7.976485 7.768107 4.789622 23 C 7.379222 5.254942 5.111225 14.443808 4.328870 24 C 2.457147 6.729911 8.657639 5.389703 5.510397 25 C 6.436813 1.322013 1.355127 11.784939 4.084809 26 C 3.735490 7.964073 9.807279 4.831774 6.813826 27 C 2.838215 6.450284 8.552888 4.833433 5.537753 28 C 4.872698 8.807790 10.731166 3.509084 7.905302 29 C 4.220969 7.461120 9.593787 3.510731 6.830958 30 C 5.068041 8.584738 10.634952 2.595290 7.914010 31 C 6.469444 9.714115 11.780046 1.159791 9.235005 32 H 3.327488 4.962622 5.977132 10.938247 2.141368 33 H 2.951496 2.718515 4.199877 9.345420 2.163476 34 H 3.976321 3.304518 3.917401 10.975206 2.197464 35 H 2.803764 5.331232 7.108109 9.337682 2.827459 36 H 4.066474 5.510928 6.830772 11.083755 2.770464 37 H 3.275008 6.411618 7.883262 10.192342 3.500292 38 H 3.764305 1.996870 4.087489 9.635964 1.934687 39 H 5.242353 3.554708 4.842239 11.456428 2.710671 40 H 7.576868 5.913979 5.370755 15.019888 4.726424 41 H 7.552462 5.229937 5.584477 13.925199 4.710794 42 H 6.364401 3.227649 2.151829 12.875895 3.923151 43 H 3.355993 7.346574 8.722843 7.733452 5.805887 44 H 7.160230 2.101066 2.149709 11.985133 4.924149 45 H 4.091062 8.422512 10.118448 5.633873 7.122913 46 H 2.466973 5.636400 7.805987 5.652138 4.732988 47 H 5.836147 9.788852 11.652449 3.490275 8.894216 48 H 4.853319 7.544917 9.732638 3.492902 7.142995 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849590 4.491620 17 C 3.561991 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400826 5.887069 4.292274 2.217467 19 C 4.449645 4.387738 2.448794 4.871441 5.830568 20 C 4.739866 4.801618 2.438290 4.685711 6.164758 21 C 4.828279 2.528849 3.454656 6.032435 5.409218 22 C 3.915571 4.543230 6.178599 4.770858 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527209 24 C 4.939033 5.509488 7.016590 5.349863 3.585024 25 C 5.612302 3.474089 4.081521 6.530613 6.170596 26 C 6.159480 6.689258 8.322418 6.587505 4.722761 27 C 5.220294 5.693076 7.001639 5.434518 4.122911 28 C 7.352158 7.800749 9.418727 7.671494 5.972012 29 C 6.581481 6.962023 8.269265 6.702062 5.507724 30 C 7.534777 7.920651 9.396826 7.722610 6.301284 31 C 8.915412 9.243599 10.698146 9.036401 7.718567 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621740 34 H 2.744586 1.089074 2.865163 4.224256 3.062788 35 H 2.166128 4.185472 3.545710 1.090457 2.752219 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883467 2.129417 3.619040 4.932959 40 H 5.164521 5.067023 3.424223 5.655719 6.474242 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984794 2.864844 3.749557 6.270967 5.561884 43 H 4.950746 5.414066 7.177973 5.814501 3.496235 44 H 6.468159 4.457167 4.879813 7.254314 7.021538 45 H 6.339673 6.909306 8.604575 6.862897 4.847296 46 H 4.573977 5.045154 6.138846 4.715833 3.720029 47 H 8.288868 8.727481 10.410886 8.628945 6.866784 48 H 7.047607 7.361113 8.504308 7.054832 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501182 4.154202 6.828283 4.223152 4.787207 22 C 6.651572 7.277222 1.367455 8.006414 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766028 1.475713 9.249701 9.138942 25 C 4.674019 4.182137 7.305870 5.286764 4.844215 26 C 9.119997 9.130664 2.510379 10.485505 10.497982 27 C 8.066272 7.523132 2.483067 9.373291 8.901619 28 C 10.307853 10.118173 3.780685 11.666209 11.498527 29 C 9.384175 8.687928 3.762728 10.673074 10.054906 30 C 10.427969 9.922270 4.269927 11.753241 11.299917 31 C 11.775237 11.141323 5.705402 13.085547 12.508583 32 H 2.753706 3.842851 4.310542 3.980997 4.812569 33 H 4.137417 4.473399 3.607826 5.461303 5.725705 34 H 2.924684 4.164679 4.682052 4.205562 5.163170 35 H 4.574984 3.832642 4.105477 5.597490 4.991550 36 H 3.392018 2.997363 5.355275 4.177796 3.849483 37 H 4.569208 4.624480 4.322827 5.536290 5.579586 38 H 3.998266 2.880395 4.907305 5.047643 4.194140 39 H 3.349861 1.083013 6.583166 3.865743 2.146275 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400897 4.638277 7.077423 4.050053 5.152029 43 H 7.568298 8.314302 2.211831 8.912773 9.570700 44 H 5.558718 4.721632 8.034108 6.054360 5.274928 45 H 9.259395 9.532733 2.740654 10.625312 10.872732 46 H 7.287508 6.551001 2.670796 8.552470 7.921233 47 H 11.248267 11.153820 4.655688 12.614233 12.531878 48 H 9.708713 8.758026 4.630040 10.943842 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 4.794288 8.840248 0.000000 24 C 7.829258 2.538728 9.780060 0.000000 25 C 2.089990 7.711099 5.337761 8.006601 0.000000 26 C 8.953595 3.033744 11.087591 1.400236 9.207920 27 C 7.896476 3.763313 9.716026 1.400044 7.711853 28 C 9.981743 4.413861 12.185014 2.421472 10.024070 29 C 9.042055 4.946629 10.945726 2.421408 8.664182 30 C 10.022828 5.209764 12.122483 2.794415 9.778675 31 C 11.253610 6.621348 13.393870 4.229914 10.857531 32 H 4.831873 4.222487 4.841601 5.693524 5.970052 33 H 3.241121 3.836212 6.112126 4.600682 3.883502 34 H 2.645705 4.504006 5.151884 5.938408 4.135604 35 H 6.340305 4.877271 5.743001 4.911794 6.511197 36 H 6.021307 5.792501 4.343434 6.409698 6.494504 37 H 6.910459 4.659526 5.958469 5.393187 7.551616 38 H 3.708020 5.652605 5.092815 5.579103 3.189904 39 H 4.607733 7.257092 3.370056 7.384758 4.200476 40 H 4.708908 8.511656 2.161045 9.969466 6.012577 41 H 5.595785 9.416791 2.143682 9.809143 5.324044 42 H 1.080353 6.922724 4.875019 8.198049 3.149384 43 H 7.616030 1.079835 9.810054 2.943345 8.514833 44 H 3.134032 8.550241 5.900669 8.599074 1.080329 45 H 9.170620 2.746973 11.342241 2.161771 9.649722 46 H 7.207729 4.023316 8.800273 2.145806 6.904777 47 H 10.881981 5.078147 13.181354 3.404476 10.986272 48 H 9.309488 5.884896 11.086381 3.404585 8.693338 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074216 7.523545 8.389466 33 H 5.741862 4.807019 6.813712 6.044033 6.944265 34 H 7.004621 6.341894 8.210354 7.650898 8.496052 35 H 6.206973 4.750945 7.156694 5.931179 7.039593 36 H 7.668282 6.413807 8.735313 7.651675 8.729700 37 H 6.494806 5.649386 7.607925 6.895995 7.784588 38 H 6.938048 5.164331 7.776961 6.238482 7.474516 39 H 8.777684 6.964123 9.657511 8.036331 9.329508 40 H 11.147367 10.200553 12.376784 11.527550 12.552400 41 H 11.190842 9.444738 12.118785 10.519538 11.815029 42 H 9.254237 8.431663 10.364974 9.635243 10.539033 43 H 2.931807 4.299622 4.260702 5.300771 5.285364 44 H 9.803794 8.154036 10.512502 8.986982 10.140301 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257889 3.317149 0.000000 34 H 9.859943 2.596393 1.778836 0.000000 35 H 8.288821 3.058564 4.272303 4.725598 0.000000 36 H 10.016840 2.494692 4.740902 4.534351 1.776170 37 H 9.103439 2.476313 4.895685 4.856779 1.774556 38 H 8.640453 4.034845 2.565182 3.477634 3.474083 39 H 10.479688 4.295672 4.508390 4.620572 3.509667 40 H 13.911372 4.513897 6.141293 4.680248 6.475776 41 H 12.960234 5.787046 6.573647 6.163893 5.544898 42 H 11.818302 4.753978 3.635545 2.542193 6.738444 43 H 6.625755 5.158463 4.667459 5.278386 5.935429 44 H 11.123699 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831610 6.000134 7.059261 6.641255 46 H 4.599205 5.581959 4.261002 5.806755 3.945560 47 H 2.674588 8.949791 7.729754 9.069307 8.158015 48 H 2.675619 8.054469 6.494012 8.154223 6.175044 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131726 4.675448 2.403589 0.000000 40 H 4.990399 6.194777 6.024045 4.948079 0.000000 41 H 4.508954 6.276576 4.742866 2.495743 4.297129 42 H 6.247711 7.042046 4.524315 5.262441 4.303728 43 H 6.831705 5.626772 6.640865 8.315175 9.350495 44 H 7.181758 8.308143 3.714358 4.576923 6.810732 45 H 7.950962 6.659782 7.492094 9.290214 11.199505 46 H 5.617944 5.090156 4.205248 5.936273 9.431948 47 H 9.705021 8.495794 8.823684 10.718791 13.287663 48 H 7.919651 7.341682 6.292760 8.001152 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050899 0.000000 43 H 10.459961 7.592931 0.000000 44 H 5.556152 4.165025 9.356900 0.000000 45 H 11.634942 9.349124 2.297772 10.327169 0.000000 46 H 8.420652 7.811915 4.764482 7.317404 4.293870 47 H 13.172278 11.218736 4.718801 11.484659 2.456189 48 H 10.454770 9.996477 6.316747 8.892885 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624118597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202678023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2621 2174. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000390 -0.000002737 -0.000001733 2 9 0.000000272 -0.000001785 -0.000000391 3 9 -0.000000232 0.000001463 0.000000082 4 8 -0.000000184 0.000001361 0.000000453 5 7 0.000000155 -0.000000542 0.000002309 6 7 -0.000000079 -0.000000215 -0.000001161 7 7 -0.000000134 0.000000465 0.000003008 8 7 0.000000169 -0.000000616 0.000004307 9 7 -0.000000328 0.000001614 -0.000000015 10 6 0.000000003 0.000000111 0.000000001 11 6 0.000000068 -0.000000325 -0.000001430 12 6 0.000000154 -0.000001136 0.000001118 13 6 -0.000000037 0.000000449 0.000000184 14 6 -0.000000163 0.000000938 -0.000002359 15 6 0.000000167 -0.000000948 -0.000001500 16 6 0.000000135 -0.000000508 -0.000000163 17 6 -0.000000281 0.000001812 0.000000218 18 6 0.000000244 -0.000001172 -0.000001232 19 6 -0.000000121 -0.000000182 -0.000000266 20 6 -0.000000290 0.000002142 0.000000317 21 6 0.000000025 -0.000001303 0.000003277 22 6 0.000000299 -0.000002471 -0.000001626 23 6 -0.000000089 0.000001121 0.000000156 24 6 0.000000076 -0.000000594 -0.000001044 25 6 0.000000177 0.000000216 0.000004167 26 6 0.000000095 -0.000001301 -0.000001410 27 6 -0.000000132 0.000000712 -0.000000373 28 6 0.000000082 -0.000000710 -0.000001123 29 6 -0.000000211 0.000001329 -0.000000280 30 6 -0.000000192 0.000000501 -0.000000406 31 6 0.000000149 0.000001244 -0.000000428 32 1 0.000000111 -0.000001106 -0.000001715 33 1 0.000000178 -0.000001133 0.000001212 34 1 0.000000257 -0.000002003 0.000000815 35 1 -0.000000247 0.000001677 -0.000002104 36 1 -0.000000226 0.000001334 -0.000002441 37 1 -0.000000089 0.000000537 -0.000003465 38 1 -0.000000149 0.000001375 0.000001450 39 1 -0.000000355 0.000002564 0.000000479 40 1 0.000000152 -0.000000978 -0.000000343 41 1 -0.000000412 0.000003184 0.000000533 42 1 0.000000323 -0.000002281 0.000002819 43 1 0.000000441 -0.000003349 -0.000001678 44 1 -0.000000162 0.000001213 0.000004998 45 1 0.000000302 -0.000002312 -0.000001806 46 1 -0.000000191 0.000001302 -0.000000262 47 1 0.000000179 -0.000001296 -0.000001355 48 1 -0.000000299 0.000002337 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004998 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000056 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 101 102 120 144 162 163 195 DE= -5.91D-12 DEPred=-2.98D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00267 0.00284 0.00356 0.00421 0.00543 Eigenvalues --- 0.00696 0.01004 0.01117 0.01518 0.01716 Eigenvalues --- 0.01779 0.01862 0.01881 0.02061 0.02098 Eigenvalues --- 0.02142 0.02152 0.02184 0.02190 0.02196 Eigenvalues --- 0.02214 0.02219 0.02233 0.02263 0.02275 Eigenvalues --- 0.02282 0.02314 0.02361 0.02396 0.02478 Eigenvalues --- 0.02536 0.02798 0.02975 0.03930 0.04488 Eigenvalues --- 0.04973 0.05279 0.05575 0.05619 0.05637 Eigenvalues --- 0.05682 0.05871 0.06522 0.06778 0.07231 Eigenvalues --- 0.08073 0.08265 0.08660 0.09264 0.12471 Eigenvalues --- 0.13150 0.14584 0.15059 0.15479 0.15569 Eigenvalues --- 0.15885 0.15959 0.15992 0.16002 0.16013 Eigenvalues --- 0.16042 0.16056 0.16134 0.16414 0.16531 Eigenvalues --- 0.17529 0.19647 0.20176 0.21436 0.21842 Eigenvalues --- 0.22112 0.22615 0.22743 0.23146 0.23763 Eigenvalues --- 0.24178 0.24371 0.24453 0.24968 0.25076 Eigenvalues --- 0.25213 0.25499 0.25873 0.26539 0.27320 Eigenvalues --- 0.28245 0.29539 0.29802 0.31736 0.32317 Eigenvalues --- 0.32645 0.33391 0.33785 0.34384 0.34523 Eigenvalues --- 0.34625 0.34690 0.34860 0.35125 0.35389 Eigenvalues --- 0.35499 0.35523 0.35535 0.35583 0.35666 Eigenvalues --- 0.35714 0.35818 0.36051 0.36125 0.36639 Eigenvalues --- 0.37659 0.39390 0.41779 0.42096 0.42730 Eigenvalues --- 0.43155 0.43824 0.45179 0.45908 0.46294 Eigenvalues --- 0.46682 0.47219 0.47372 0.47774 0.47956 Eigenvalues --- 0.49039 0.49198 0.49936 0.51017 0.52163 Eigenvalues --- 0.53275 0.53702 0.55412 0.55879 0.61515 Eigenvalues --- 0.64808 0.70980 1.28164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.22240755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67234015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 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1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 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D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000026 0.000004 NO Predicted change in Energy=-1.311656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710379 2.595244 2 9 0 -3.549830 -0.978229 1.772332 3 9 0 -6.993190 -0.951985 -1.392017 4 8 0 -0.814881 0.230084 -1.271357 5 7 0 -2.110083 2.017346 0.699225 6 7 0 1.553244 -1.056719 0.251090 7 7 0 -1.842801 2.724431 -0.423202 8 7 0 -3.649896 3.570802 0.627737 9 7 0 8.624524 1.004074 -1.666996 10 6 0 -1.512280 -0.225107 -0.138771 11 6 0 -0.879978 -1.585531 0.283925 12 6 0 -1.358413 0.815099 0.998546 13 6 0 -2.998292 -0.432522 -0.467527 14 6 0 -0.817011 -2.562808 -0.894343 15 6 0 0.486856 -1.414918 0.895933 16 6 0 -3.943198 -0.794308 0.490857 17 6 0 -3.470599 -0.256786 -1.768118 18 6 0 2.655280 -0.988007 1.077172 19 6 0 -5.286951 -0.974732 0.214118 20 6 0 -4.810340 -0.427860 -2.099004 21 6 0 -3.193754 2.528163 1.301881 22 6 0 2.412470 -1.306177 2.384745 23 6 0 -5.696821 -0.783850 -1.096130 24 6 0 3.949625 -0.574730 0.501324 25 6 0 -2.793026 3.643548 -0.419570 26 6 0 5.148109 -0.723150 1.210031 27 6 0 3.983971 -0.018726 -0.783123 28 6 0 6.352221 -0.316822 0.657987 29 6 0 5.183005 0.389069 -1.346129 30 6 0 6.372907 0.242796 -0.624782 31 6 0 7.618180 0.663646 -1.201705 32 1 0 -1.534007 -2.002963 1.054633 33 1 0 -0.303006 1.077054 1.095190 34 1 0 -1.721716 0.427237 1.949155 35 1 0 -0.154825 -2.176460 -1.669805 36 1 0 -1.811708 -2.712821 -1.320756 37 1 0 -0.436267 -3.529580 -0.556742 38 1 0 -1.005254 1.178547 -1.369905 39 1 0 -2.756055 0.014967 -2.535253 40 1 0 -5.984592 -1.252059 0.993866 41 1 0 -5.164906 -0.289048 -3.112963 42 1 0 -3.601821 2.117722 2.214121 43 1 0 3.096826 -1.312834 3.220003 44 1 0 -2.862545 4.390557 -1.196908 45 1 0 5.149724 -1.170977 2.197644 46 1 0 3.056680 0.090761 -1.332867 47 1 0 7.276201 -0.436357 1.212102 48 1 0 5.201967 0.821357 -2.340116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603207 4.266615 6.291530 0.000000 5 N 5.071086 3.492549 6.085635 2.958893 0.000000 6 N 2.560267 5.325570 8.703580 3.095436 4.803194 7 N 5.961710 4.630767 6.401652 2.828030 1.353237 8 N 7.154737 4.691886 5.976004 4.775381 2.188460 9 N 9.349832 12.805209 15.742134 9.479343 11.038909 10 C 3.851545 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116452 6.370363 2.391568 3.829668 12 C 3.661433 2.935485 6.370878 2.406269 1.449137 13 C 5.012200 2.370434 4.133248 2.419189 2.855184 14 C 3.922253 4.134046 6.402157 2.818225 5.018895 15 C 1.745966 4.153746 7.835823 3.016239 4.308506 16 C 5.231402 1.353050 3.587831 3.733784 3.362904 17 C 6.247537 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243935 9.959477 4.363640 5.646563 19 C 6.538399 2.333588 2.343382 4.863911 4.390940 20 C 7.394975 4.108410 2.353587 4.132988 4.593529 21 C 5.937446 3.555686 5.814141 4.190675 1.341071 22 C 1.716224 6.002634 10.141786 5.113020 5.860057 23 C 7.493169 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617092 11.111808 5.146906 6.593792 25 C 7.096648 5.170881 6.301266 4.036128 2.088695 26 C 4.708263 8.719828 12.419106 6.528644 7.775127 27 C 4.968184 8.013061 11.033575 4.830037 6.593970 28 C 6.082093 9.986482 13.516877 7.442367 8.778419 29 C 6.286813 9.373190 12.249909 6.000458 7.747509 30 C 6.761082 10.280941 13.441306 7.216822 8.767163 31 C 8.192486 11.673264 14.701654 8.444486 10.004256 32 H 2.777001 2.372490 6.073988 3.303615 4.076894 33 H 3.338469 3.901868 7.420362 2.565135 2.075203 34 H 3.336933 2.312704 6.391723 3.351554 2.059514 35 H 4.386441 4.980976 6.952679 2.527032 5.198399 36 H 4.789845 3.949312 5.472968 3.107539 5.152071 37 H 3.830202 4.650618 7.094711 3.845660 5.928533 38 H 5.213144 4.582598 6.355709 0.972386 2.491091 39 H 6.453403 4.491302 4.493918 2.326342 3.858582 40 H 6.945150 2.570809 2.607633 5.835572 5.078154 41 H 8.347631 5.191295 2.596876 4.752234 5.402238 42 H 5.814329 3.127746 5.824836 4.845490 2.128443 43 H 2.453392 6.810708 11.099971 6.152590 6.675052 44 H 8.044201 6.173541 6.755964 4.637672 3.129481 45 H 4.442693 8.712077 12.664281 7.040842 8.069416 46 H 4.894766 7.377734 10.103995 3.874555 5.876782 47 H 6.784173 10.854051 14.514229 8.489836 9.715247 48 H 7.107571 9.835887 12.359834 6.139569 8.008375 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973412 2.255307 0.000000 9 N 7.611105 10.680428 12.748147 0.000000 10 C 3.200157 2.981597 4.423332 10.324783 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558599 12 C 3.541206 2.429310 3.603095 10.334402 1.548933 13 C 4.650001 3.362064 4.201284 11.772526 1.536012 14 C 3.032891 5.406395 6.925542 10.122362 2.553259 15 C 1.296654 4.929668 6.483984 8.868019 2.546136 16 C 5.507923 4.198654 4.377094 12.877815 2.574836 17 C 5.473216 3.653242 4.519148 12.161085 2.547703 18 C 1.378992 6.022130 7.793586 6.865181 4.407844 19 C 6.840786 5.094326 4.849012 14.176861 3.864533 20 C 6.812753 4.642364 4.977052 13.517864 3.841982 21 C 6.040657 2.199888 1.322736 12.280422 3.533176 22 C 2.313651 6.499053 7.976483 7.768107 4.789624 23 C 7.379220 5.254934 5.111225 14.443803 4.328870 24 C 2.457148 6.729889 8.657605 5.389704 5.510387 25 C 6.436797 1.322013 1.355127 11.784877 4.084807 26 C 3.735491 7.964050 9.807241 4.831774 6.813817 27 C 2.838214 6.450250 8.552845 4.833434 5.537739 28 C 4.872699 8.807757 10.731117 3.509084 7.905290 29 C 4.220969 7.461076 9.593733 3.510732 6.830942 30 C 5.068041 8.584696 10.634895 2.595290 7.913995 31 C 6.469445 9.714065 11.779981 1.159790 9.234988 32 H 3.327488 4.962621 5.977130 10.938249 2.141368 33 H 2.951467 2.718517 4.199877 9.345361 2.163476 34 H 3.976294 3.304518 3.917400 10.975152 2.197464 35 H 2.803775 5.331230 7.108111 9.337707 2.827460 36 H 4.066482 5.510924 6.830774 11.083778 2.770463 37 H 3.275024 6.411616 7.883262 10.192380 3.500292 38 H 3.764300 1.996870 4.087492 9.635939 1.934686 39 H 5.242354 3.554714 4.842254 11.456430 2.710671 40 H 7.576863 5.913966 5.370740 15.019873 4.726423 41 H 7.552464 5.229938 5.584491 13.925206 4.710794 42 H 6.364375 3.227649 2.151829 12.875822 3.923154 43 H 3.355993 7.346588 8.722843 7.733451 5.805890 44 H 7.160217 2.101066 2.149709 11.985074 4.924147 45 H 4.091063 8.422496 10.118418 5.633873 7.122907 46 H 2.466971 5.636366 7.805947 5.652138 4.732972 47 H 5.836149 9.788819 11.652398 3.490275 8.894204 48 H 4.853318 7.544866 9.732578 3.492903 7.142977 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896295 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849599 4.491617 17 C 3.561988 3.642073 1.394810 3.622533 4.909164 18 C 3.672101 4.400808 5.887065 4.292281 2.217467 19 C 4.449647 4.387737 2.448794 4.871450 5.830565 20 C 4.739863 4.801621 2.438290 4.685711 6.164757 21 C 4.828278 2.528849 3.454658 6.032437 5.409212 22 C 3.915571 4.543228 6.178597 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197879 6.527207 24 C 4.939033 5.509458 7.016584 5.349875 3.585024 25 C 5.612301 3.474088 4.081516 6.530612 6.170596 26 C 6.159482 6.689228 8.322411 6.587518 4.722762 27 C 5.220294 5.693037 7.001630 5.434533 4.122910 28 C 7.352160 7.800712 9.418719 7.671510 5.972013 29 C 6.581481 6.961979 8.269255 6.702080 5.507724 30 C 7.534778 7.920608 9.396816 7.722629 6.301284 31 C 8.915413 9.243553 10.698135 9.036423 7.718568 32 H 1.093615 2.824084 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744584 1.089074 2.865166 4.224256 3.062777 35 H 2.166127 4.185469 3.545716 1.090457 2.752220 36 H 2.171153 4.246276 2.708458 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726576 38 H 3.223504 2.422061 2.716989 3.776153 3.753196 39 H 3.745534 3.883472 2.129417 3.619033 4.932959 40 H 5.164523 5.067021 3.424223 5.655731 6.474238 41 H 5.619637 5.710782 3.422446 5.384835 7.020060 42 H 4.984794 2.864844 3.749564 6.270971 5.561875 43 H 4.950746 5.414067 7.177972 5.814499 3.496235 44 H 6.468158 4.457167 4.879807 7.254312 7.021539 45 H 6.339676 6.909283 8.604570 6.862908 4.847298 46 H 4.573975 5.045116 6.138837 4.715847 3.720028 47 H 8.288870 8.727446 10.410877 8.628962 6.866785 48 H 7.047607 7.361066 8.504296 7.054852 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782776 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501177 4.154212 6.828261 4.223148 4.787217 22 C 6.651566 7.277224 1.367455 8.006407 8.546603 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766027 1.475713 9.249693 9.138942 25 C 4.674006 4.182140 7.305859 5.286751 4.844215 26 C 9.119986 9.130663 2.510378 10.485496 10.497982 27 C 8.066260 7.523131 2.483067 9.373282 8.901620 28 C 10.307840 10.118171 3.780685 11.666199 11.498526 29 C 9.384161 8.687926 3.762728 10.673064 10.054906 30 C 10.427955 9.922268 4.269927 11.753230 11.299917 31 C 11.775222 11.141321 5.705403 13.085536 12.508583 32 H 2.753705 3.842844 4.310542 3.980994 4.812560 33 H 4.137416 4.473400 3.607805 5.461303 5.725706 34 H 2.924685 4.164684 4.682026 4.205564 5.163175 35 H 4.574994 3.832646 4.105484 5.597502 4.991557 36 H 3.392032 2.997359 5.355280 4.177810 3.849482 37 H 4.569216 4.624476 4.322839 5.536299 5.579583 38 H 3.998263 2.880396 4.907306 5.047640 4.194140 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644308 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400897 4.638291 7.077395 4.050056 5.152044 43 H 7.568292 8.314304 2.211831 8.912764 9.570699 44 H 5.558704 4.721632 8.034102 6.054343 5.274925 45 H 9.259386 9.532732 2.740654 10.625304 10.872732 46 H 7.287496 6.551000 2.670796 8.552462 7.921234 47 H 11.248254 11.153818 4.655688 12.614222 12.531878 48 H 9.708698 8.758024 4.630040 10.943832 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794292 8.840243 0.000000 24 C 7.829221 2.538728 9.780056 0.000000 25 C 2.089990 7.711105 5.337753 8.006576 0.000000 26 C 8.953556 3.033744 11.087586 1.400235 9.207892 27 C 7.896431 3.763314 9.716023 1.400044 7.711816 28 C 9.981692 4.413860 12.185009 2.421472 10.024031 29 C 9.042001 4.946630 10.945723 2.421408 8.664134 30 C 10.022771 5.209763 12.122479 2.794415 9.778627 31 C 11.253546 6.621348 13.393866 4.229915 10.857475 32 H 4.831873 4.222486 4.841594 5.693525 5.970049 33 H 3.241121 3.836215 6.112126 4.600645 3.883502 34 H 2.645704 4.503993 5.151888 5.938372 4.135604 35 H 6.340307 4.877271 5.743011 4.911807 6.511197 36 H 6.021312 5.792500 4.343441 6.409709 6.494501 37 H 6.910461 4.659524 5.958472 5.393208 7.551615 38 H 3.708024 5.652618 5.092814 5.579095 3.189905 39 H 4.607747 7.257096 3.370056 7.384761 4.200486 40 H 4.708900 8.511646 2.161045 9.969456 6.012559 41 H 5.595799 9.416791 2.143682 9.809147 5.324048 42 H 1.080353 6.922709 4.875029 8.198007 3.149385 43 H 7.616025 1.079835 9.810048 2.943345 8.514844 44 H 3.134032 8.550251 5.900658 8.599054 1.080329 45 H 9.170587 2.746971 11.342238 2.161771 9.649702 46 H 7.207687 4.023317 8.800270 2.145806 6.904742 47 H 10.881930 5.078145 13.181349 3.404476 10.986232 48 H 9.309429 5.884897 11.086377 3.404585 8.693283 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145130 8.074218 7.523545 8.389467 33 H 5.741827 4.806970 6.813669 6.043978 6.944213 34 H 7.004584 6.341852 8.210311 7.650851 8.496005 35 H 6.206987 4.750963 7.156712 5.931200 7.039614 36 H 7.668294 6.413820 8.735329 7.651691 8.729718 37 H 6.494829 5.649411 7.607953 6.896025 7.784620 38 H 6.938040 5.164314 7.776948 6.238461 7.474497 39 H 8.777687 6.964126 9.657514 8.036333 9.329510 40 H 11.147355 10.200541 12.376771 11.527537 12.552386 41 H 11.190845 9.444743 12.118789 10.519544 11.815034 42 H 9.254191 8.431615 10.364918 9.635186 10.538972 43 H 2.931805 4.299623 4.260700 5.300772 5.285363 44 H 9.803772 8.154004 10.512468 8.986938 10.140257 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257834 3.317155 0.000000 34 H 9.859892 2.596396 1.778836 0.000000 35 H 8.288844 3.058563 4.272296 4.725596 0.000000 36 H 10.016861 2.494692 4.740900 4.534355 1.776170 37 H 9.103474 2.476313 4.895683 4.856778 1.774556 38 H 8.640430 4.034845 2.565180 3.477635 3.474082 39 H 10.479690 4.295663 4.508392 4.620577 3.509666 40 H 13.911358 4.513896 6.141291 4.680248 6.475789 41 H 12.960240 5.787036 6.573649 6.163899 5.544902 42 H 11.818233 4.753979 3.635544 2.542193 6.738447 43 H 6.625754 5.158461 4.667467 5.278376 5.935428 44 H 11.123645 6.907355 4.773286 5.187206 7.119066 45 H 4.584178 6.831613 6.000109 7.059230 6.641265 46 H 4.599205 5.581957 4.260953 5.806716 3.945578 47 H 2.674588 8.949794 7.729712 9.069264 8.158032 48 H 2.675619 8.054468 6.493954 8.154175 6.175067 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131712 4.675439 2.403593 0.000000 40 H 4.990417 6.194788 6.024041 4.948079 0.000000 41 H 4.508948 6.276570 4.742867 2.495743 4.297129 42 H 6.247720 7.042048 4.524319 5.262457 4.303725 43 H 6.831703 5.626768 6.640881 8.315181 9.350483 44 H 7.181753 8.308141 3.714360 4.576931 6.810712 45 H 7.950973 6.659801 7.492091 9.290217 11.199494 46 H 5.617955 5.090178 4.205230 5.936276 9.431938 47 H 9.705037 8.495823 8.823671 10.718793 13.287650 48 H 7.919669 7.341714 6.292733 8.001154 11.855531 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459962 7.592917 0.000000 44 H 5.556153 4.165025 9.356916 0.000000 45 H 11.634945 9.349084 2.297767 10.327154 0.000000 46 H 8.420657 7.811871 4.764484 7.317374 4.293870 47 H 13.172282 11.218678 4.718798 11.484624 2.456189 48 H 10.454777 9.996416 6.316749 8.892833 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7633947266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212506517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 766. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000340 -0.000002567 -0.000001738 2 9 0.000000219 -0.000001863 -0.000000437 3 9 -0.000000174 0.000001414 0.000000076 4 8 -0.000000228 0.000001267 0.000000465 5 7 -0.000000051 -0.000000916 0.000002703 6 7 0.000000066 -0.000000463 -0.000001271 7 7 0.000000086 0.000000282 0.000003483 8 7 -0.000000030 -0.000000745 0.000004141 9 7 -0.000000120 0.000001553 -0.000000169 10 6 -0.000000084 0.000000151 0.000000165 11 6 0.000000016 -0.000000346 -0.000001381 12 6 0.000000076 -0.000000830 0.000001102 13 6 -0.000000124 0.000000470 0.000000049 14 6 -0.000000117 0.000000907 -0.000002412 15 6 0.000000067 -0.000000957 -0.000001415 16 6 0.000000074 -0.000000457 -0.000000348 17 6 -0.000000164 0.000001828 0.000000482 18 6 0.000000140 -0.000001086 -0.000001291 19 6 0.000000190 -0.000000283 -0.000000067 20 6 -0.000000253 0.000002204 0.000000297 21 6 0.000000582 -0.000001507 0.000002918 22 6 0.000000305 -0.000002477 -0.000001532 23 6 -0.000000250 0.000001112 0.000000086 24 6 0.000000062 -0.000000531 -0.000001057 25 6 -0.000000210 0.000000879 0.000004118 26 6 0.000000175 -0.000001252 -0.000001293 27 6 -0.000000058 0.000000741 -0.000000514 28 6 0.000000149 -0.000000762 -0.000001148 29 6 -0.000000143 0.000001291 -0.000000219 30 6 -0.000000041 0.000000576 -0.000000651 31 6 -0.000000377 0.000001139 -0.000000122 32 1 0.000000166 -0.000001086 -0.000001782 33 1 0.000000125 -0.000001150 0.000001258 34 1 0.000000325 -0.000002001 0.000000700 35 1 -0.000000247 0.000001687 -0.000002116 36 1 -0.000000179 0.000001337 -0.000002424 37 1 -0.000000095 0.000000554 -0.000003448 38 1 -0.000000156 0.000001366 0.000001406 39 1 -0.000000360 0.000002654 0.000000501 40 1 0.000000119 -0.000001048 -0.000000382 41 1 -0.000000453 0.000003223 0.000000497 42 1 0.000000336 -0.000002277 0.000002653 43 1 0.000000436 -0.000003322 -0.000001661 44 1 -0.000000100 0.000001258 0.000004948 45 1 0.000000301 -0.000002276 -0.000001817 46 1 -0.000000185 0.000001343 -0.000000212 47 1 0.000000159 -0.000001334 -0.000001372 48 1 -0.000000316 0.000002301 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000126 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 101 102 120 162 163 196 DE= 5.09D-11 DEPred=-1.31D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00094 0.00272 0.00350 0.00451 0.00545 Eigenvalues --- 0.00652 0.00999 0.01144 0.01533 0.01726 Eigenvalues --- 0.01814 0.01879 0.01958 0.02079 0.02098 Eigenvalues --- 0.02146 0.02153 0.02182 0.02192 0.02199 Eigenvalues --- 0.02217 0.02220 0.02234 0.02263 0.02274 Eigenvalues --- 0.02283 0.02312 0.02364 0.02457 0.02503 Eigenvalues --- 0.02553 0.02799 0.03381 0.03927 0.04491 Eigenvalues --- 0.05013 0.05269 0.05583 0.05623 0.05648 Eigenvalues --- 0.05686 0.05909 0.06560 0.07033 0.07195 Eigenvalues --- 0.08089 0.08310 0.08726 0.09270 0.12498 Eigenvalues --- 0.13187 0.14622 0.15011 0.15485 0.15675 Eigenvalues --- 0.15888 0.15983 0.15994 0.16002 0.16015 Eigenvalues --- 0.16044 0.16060 0.16146 0.16498 0.16650 Eigenvalues --- 0.17805 0.19760 0.20420 0.21631 0.21856 Eigenvalues --- 0.22280 0.22634 0.22808 0.23197 0.23788 Eigenvalues --- 0.24258 0.24348 0.24536 0.24971 0.25081 Eigenvalues --- 0.25243 0.25496 0.25926 0.26557 0.27383 Eigenvalues --- 0.28281 0.29610 0.29842 0.31735 0.32358 Eigenvalues --- 0.32650 0.33392 0.33784 0.34388 0.34522 Eigenvalues --- 0.34631 0.34705 0.34852 0.35167 0.35393 Eigenvalues --- 0.35501 0.35533 0.35541 0.35600 0.35669 Eigenvalues --- 0.35716 0.35817 0.36052 0.36133 0.36751 Eigenvalues --- 0.37629 0.39365 0.41779 0.42101 0.42789 Eigenvalues --- 0.43233 0.43827 0.45135 0.45923 0.46298 Eigenvalues --- 0.46682 0.47254 0.47348 0.47800 0.47970 Eigenvalues --- 0.48950 0.49346 0.50393 0.51017 0.52169 Eigenvalues --- 0.53342 0.53739 0.55353 0.55924 0.61544 Eigenvalues --- 0.64854 0.70734 1.28195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.61419912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17138 0.82862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 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0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 -0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 0.00000 0.00000 2.12352 A68 2.15618 0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 -0.00000 0.00000 0.00000 2.10134 A71 2.07451 0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 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0.00000 -0.75214 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 -0.00000 0.00000 -0.00000 1.05495 D12 3.11939 -0.00000 -0.00000 0.00000 -0.00000 3.11938 D13 1.96927 -0.00000 -0.00000 0.00000 -0.00000 1.96927 D14 -2.22895 -0.00000 -0.00000 0.00000 0.00000 -2.22895 D15 -0.16452 -0.00000 -0.00000 0.00000 0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 -0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 -0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 -0.00000 -0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 0.00000 0.00000 -0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 -0.00000 0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00396 0.00000 0.00000 -0.00000 0.00000 0.00396 D89 -2.92868 0.00000 0.00001 -0.00001 0.00000 -2.92868 D90 0.21463 -0.00000 0.00001 -0.00001 -0.00000 0.21463 D91 0.22801 -0.00000 0.00001 -0.00001 -0.00000 0.22801 D92 -2.91187 -0.00000 0.00001 -0.00001 -0.00000 -2.91187 D93 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 -0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.533396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710354 2.595251 2 9 0 -3.549835 -0.978247 1.772325 3 9 0 -6.993183 -0.952003 -1.392036 4 8 0 -0.814881 0.230099 -1.271346 5 7 0 -2.110099 2.017348 0.699236 6 7 0 1.553247 -1.056713 0.251092 7 7 0 -1.842811 2.724439 -0.423185 8 7 0 -3.649916 3.570800 0.627745 9 7 0 8.624534 1.004032 -1.667016 10 6 0 -1.512282 -0.225100 -0.138764 11 6 0 -0.879975 -1.585522 0.283929 12 6 0 -1.358426 0.815103 0.998558 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817004 -2.562796 -0.894341 15 6 0 0.486859 -1.414905 0.895937 16 6 0 -3.943199 -0.794319 0.490850 17 6 0 -3.470595 -0.256778 -1.768119 18 6 0 2.655283 -0.987996 1.077175 19 6 0 -5.286950 -0.974751 0.214105 20 6 0 -4.810334 -0.427859 -2.099011 21 6 0 -3.193775 2.528159 1.301887 22 6 0 2.412471 -1.306156 2.384749 23 6 0 -5.696816 -0.783861 -1.096144 24 6 0 3.949629 -0.574728 0.501322 25 6 0 -2.793039 3.643554 -0.419556 26 6 0 5.148113 -0.723145 1.210031 27 6 0 3.983977 -0.018736 -0.783130 28 6 0 6.352227 -0.316829 0.657982 29 6 0 5.183013 0.389048 -1.346140 30 6 0 6.372914 0.242777 -0.624792 31 6 0 7.618189 0.663615 -1.201720 32 1 0 -1.534003 -2.002958 1.054636 33 1 0 -0.303020 1.077062 1.095209 34 1 0 -1.721733 0.427236 1.949162 35 1 0 -0.154820 -2.176443 -1.669803 36 1 0 -1.811700 -2.712814 -1.320754 37 1 0 -0.436254 -3.529566 -0.556743 38 1 0 -1.005256 1.178562 -1.369891 39 1 0 -2.756051 0.014984 -2.535249 40 1 0 -5.984593 -1.252088 0.993848 41 1 0 -5.164897 -0.289041 -3.112970 42 1 0 -3.601848 2.117712 2.214122 43 1 0 3.096827 -1.312807 3.220008 44 1 0 -2.862554 4.390567 -1.196891 45 1 0 5.149727 -1.170963 2.197648 46 1 0 3.056686 0.090749 -1.332874 47 1 0 7.276206 -0.436362 1.212098 48 1 0 5.201977 0.821327 -2.340131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603199 4.266615 6.291530 0.000000 5 N 5.071077 3.492556 6.085637 2.958892 0.000000 6 N 2.560267 5.325575 8.703580 3.095437 4.803206 7 N 5.961697 4.630776 6.401659 2.828029 1.353237 8 N 7.154729 4.691898 5.976010 4.775379 2.188460 9 N 9.349833 12.805224 15.742134 9.479350 11.038945 10 C 3.851540 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661424 2.935488 6.370878 2.406269 1.449137 13 C 5.012199 2.370434 4.133248 2.419189 2.855185 14 C 3.922257 4.134038 6.402152 2.818226 5.018895 15 C 1.745966 4.153748 7.835824 3.016236 4.308508 16 C 5.231403 1.353050 3.587831 3.733784 3.362909 17 C 6.247536 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243942 9.959478 4.363638 5.646574 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394976 4.108410 2.353587 4.132988 4.593528 21 C 5.937441 3.555696 5.814143 4.190674 1.341071 22 C 1.716224 6.002640 10.141788 5.113014 5.860057 23 C 7.493171 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617102 11.111809 5.146907 6.593810 25 C 7.096637 5.170892 6.301276 4.036128 2.088695 26 C 4.708263 8.719837 12.419107 6.528645 7.775144 27 C 4.968184 8.013072 11.033576 4.830042 6.593998 28 C 6.082094 9.986494 13.516878 7.442370 8.778442 29 C 6.286814 9.373204 12.249909 6.000466 7.747542 30 C 6.761082 10.280955 13.441307 7.216827 8.767193 31 C 8.192487 11.673278 14.701655 8.444493 10.004290 32 H 2.777003 2.372486 6.073991 3.303615 4.076894 33 H 3.338454 3.901870 7.420362 2.565137 2.075203 34 H 3.336930 2.312706 6.391721 3.351554 2.059515 35 H 4.386446 4.980968 6.952670 2.527033 5.198399 36 H 4.789849 3.949300 5.472961 3.107544 5.152071 37 H 3.830210 4.650610 7.094708 3.845660 5.928533 38 H 5.213133 4.582600 6.355711 0.972386 2.491089 39 H 6.453401 4.491303 4.493917 2.326342 3.858576 40 H 6.945154 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596875 4.752234 5.402235 42 H 5.814327 3.127755 5.824834 4.845488 2.128442 43 H 2.453392 6.810714 11.099975 6.152583 6.675051 44 H 8.044188 6.173553 6.755977 4.637672 3.129481 45 H 4.442694 8.712084 12.664282 7.040841 8.069426 46 H 4.894766 7.377746 10.103995 3.874563 5.876813 47 H 6.784173 10.854062 14.514230 8.489838 9.715268 48 H 7.107571 9.835902 12.359834 6.139578 8.008412 6 7 8 9 10 6 N 0.000000 7 N 5.126887 0.000000 8 N 6.973424 2.255306 0.000000 9 N 7.611104 10.680460 12.748190 0.000000 10 C 3.200162 2.981598 4.423332 10.324794 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541220 2.429310 3.603095 10.334432 1.548933 13 C 4.650004 3.362067 4.201286 11.772534 1.536012 14 C 3.032885 5.406397 6.925542 10.122348 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507927 4.198661 4.377102 12.877825 2.574837 17 C 5.473216 3.653243 4.519145 12.161086 2.547703 18 C 1.378992 6.022135 7.793596 6.865182 4.407847 19 C 6.840788 5.094334 4.849022 14.176868 3.864533 20 C 6.812753 4.642367 4.977051 13.517863 3.841982 21 C 6.040671 2.199887 1.322737 12.280464 3.533176 22 C 2.313651 6.499048 7.976484 7.768108 4.789623 23 C 7.379221 5.254941 5.111230 14.443806 4.328870 24 C 2.457147 6.729902 8.657625 5.389704 5.510393 25 C 6.436806 1.322013 1.355127 11.784914 4.084809 26 C 3.735491 7.964060 9.807259 4.831774 6.813822 27 C 2.838214 6.450274 8.552874 4.833434 5.537748 28 C 4.872699 8.807774 10.731143 3.509084 7.905297 29 C 4.220968 7.461106 9.593768 3.510732 6.830952 30 C 5.068041 8.584721 10.634929 2.595290 7.914004 31 C 6.469445 9.714095 11.780019 1.159790 9.234999 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951484 2.718516 4.199876 9.345397 2.163476 34 H 3.976310 3.304518 3.917401 10.975185 2.197464 35 H 2.803770 5.331230 7.108109 9.337692 2.827459 36 H 4.066477 5.510927 6.830775 11.083764 2.770464 37 H 3.275014 6.411617 7.883263 10.192355 3.500292 38 H 3.764303 1.996869 4.087490 9.635954 1.934687 39 H 5.242354 3.554711 4.842246 11.456429 2.710671 40 H 7.576865 5.913976 5.370754 15.019882 4.726423 41 H 7.552462 5.229939 5.584486 13.925201 4.710794 42 H 6.364390 3.227649 2.151829 12.875866 3.923153 43 H 3.355993 7.346580 8.722843 7.733453 5.805889 44 H 7.160224 2.101066 2.149709 11.985109 4.924149 45 H 4.091064 8.422500 10.118430 5.633873 7.122910 46 H 2.466971 5.636394 7.805978 5.652138 4.732983 47 H 5.836148 9.788835 11.652422 3.490275 8.894211 48 H 4.853318 7.544902 9.732620 3.492902 7.142989 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491618 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400819 5.887068 4.292277 2.217467 19 C 4.449645 4.387738 2.448794 4.871443 5.830566 20 C 4.739864 4.801620 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409216 22 C 3.915571 4.543229 6.178598 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509476 7.016588 5.349868 3.585024 25 C 5.612302 3.474089 4.081521 6.530613 6.170596 26 C 6.159482 6.689244 8.322414 6.587512 4.722762 27 C 5.220293 5.693063 7.001636 5.434521 4.122910 28 C 7.352159 7.800733 9.418724 7.671502 5.972013 29 C 6.581480 6.962008 8.269261 6.702067 5.507724 30 C 7.534777 7.920634 9.396822 7.722617 6.301284 31 C 8.915412 9.243581 10.698141 9.036409 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621739 34 H 2.744585 1.089074 2.865164 4.224255 3.062784 35 H 2.166127 4.185470 3.545711 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776154 3.753192 39 H 3.745537 3.883469 2.129417 3.619037 4.932959 40 H 5.164521 5.067022 3.424223 5.655722 6.474240 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984794 2.864844 3.749561 6.270969 5.561881 43 H 4.950746 5.414067 7.177972 5.814500 3.496235 44 H 6.468159 4.457167 4.879812 7.254313 7.021538 45 H 6.339676 6.909293 8.604572 6.862906 4.847298 46 H 4.573975 5.045144 6.138843 4.715834 3.720028 47 H 8.288870 8.727464 10.410882 8.628954 6.866785 48 H 7.047606 7.361098 8.504304 7.054836 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154208 6.828274 4.223154 4.787214 22 C 6.651569 7.277223 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249698 9.138942 25 C 4.674016 4.182140 7.305865 5.286762 4.844218 26 C 9.119992 9.130663 2.510379 10.485501 10.497982 27 C 8.066268 7.523132 2.483067 9.373288 8.901620 28 C 10.307848 10.118172 3.780685 11.666204 11.498526 29 C 9.384169 8.687928 3.762728 10.673070 10.054906 30 C 10.427964 9.922269 4.269927 11.753236 11.299917 31 C 11.775231 11.141323 5.705403 13.085543 12.508583 32 H 2.753705 3.842848 4.310542 3.980994 4.812564 33 H 4.137417 4.473399 3.607818 5.461303 5.725705 34 H 2.924685 4.164681 4.682042 4.205563 5.163172 35 H 4.574987 3.832642 4.105481 5.597493 4.991551 36 H 3.392023 2.997362 5.355277 4.177800 3.849482 37 H 4.569211 4.624478 4.322831 5.536293 5.579584 38 H 3.998265 2.880396 4.907305 5.047643 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638284 7.077412 4.050058 5.152037 43 H 7.568295 8.314303 2.211831 8.912769 9.570700 44 H 5.558714 4.721634 8.034105 6.054357 5.274930 45 H 9.259391 9.532733 2.740655 10.625308 10.872732 46 H 7.287504 6.551001 2.670796 8.552468 7.921233 47 H 11.248261 11.153819 4.655688 12.614228 12.531878 48 H 9.708708 8.758025 4.630040 10.943838 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794293 8.840246 0.000000 24 C 7.829243 2.538728 9.780058 0.000000 25 C 2.089991 7.711101 5.337762 8.006590 0.000000 26 C 8.953576 3.033744 11.087589 1.400235 9.207905 27 C 7.896461 3.763314 9.716025 1.400044 7.711841 28 C 9.981719 4.413861 12.185012 2.421472 10.024051 29 C 9.042036 4.946630 10.945725 2.421408 8.664165 30 C 10.022805 5.209764 12.122481 2.794415 9.778655 31 C 11.253584 6.621349 13.393868 4.229915 10.857508 32 H 4.831874 4.222487 4.841597 5.693525 5.970051 33 H 3.241121 3.836214 6.112127 4.600667 3.883501 34 H 2.645705 4.504001 5.151886 5.938394 4.135604 35 H 6.340305 4.877271 5.743003 4.911801 6.511196 36 H 6.021310 5.792501 4.343435 6.409703 6.494505 37 H 6.910461 4.659524 5.958470 5.393195 7.551616 38 H 3.708022 5.652610 5.092816 5.579100 3.189904 39 H 4.607740 7.257094 3.370056 7.384759 4.200481 40 H 4.708908 8.511651 2.161045 9.969462 6.012573 41 H 5.595793 9.416791 2.143682 9.809145 5.324049 42 H 1.080353 6.922718 4.875026 8.198032 3.149385 43 H 7.616028 1.079835 9.810051 2.943346 8.514837 44 H 3.134033 8.550245 5.900669 8.599065 1.080329 45 H 9.170601 2.746971 11.342240 2.161771 9.649707 46 H 7.207718 4.023317 8.800272 2.145806 6.904770 47 H 10.881955 5.078146 13.181352 3.404476 10.986250 48 H 9.309469 5.884897 11.086380 3.404585 8.693322 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523545 8.389467 33 H 5.741845 4.807003 6.813693 6.044014 6.944245 34 H 7.004605 6.341880 8.210335 7.650882 8.496034 35 H 6.206982 4.750950 7.156704 5.931186 7.039602 36 H 7.668289 6.413811 8.735322 7.651680 8.729708 37 H 6.494817 5.649391 7.607937 6.896002 7.784599 38 H 6.938043 5.164326 7.776954 6.238475 7.474508 39 H 8.777686 6.964125 9.657512 8.036332 9.329509 40 H 11.147361 10.200548 12.376778 11.527545 12.552394 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254215 8.431647 10.364949 9.635223 10.539008 43 H 2.931806 4.299624 4.260701 5.300773 5.285365 44 H 9.803781 8.154026 10.512484 8.986967 10.140283 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257868 3.317151 0.000000 34 H 9.859923 2.596394 1.778836 0.000000 35 H 8.288831 3.058563 4.272300 4.725597 0.000000 36 H 10.016849 2.494692 4.740901 4.534353 1.776170 37 H 9.103451 2.476313 4.895684 4.856779 1.774556 38 H 8.640443 4.034845 2.565180 3.477634 3.474082 39 H 10.479689 4.295669 4.508391 4.620574 3.509665 40 H 13.911367 4.513895 6.141293 4.680248 6.475779 41 H 12.960236 5.787041 6.573648 6.163896 5.544897 42 H 11.818274 4.753979 3.635544 2.542193 6.738445 43 H 6.625756 5.158462 4.667463 5.278382 5.935430 44 H 11.123677 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831613 6.000120 7.059245 6.641264 46 H 4.599205 5.581957 4.260989 5.806744 3.945562 47 H 2.674588 8.949793 7.729734 9.069287 8.158026 48 H 2.675619 8.054468 6.493993 8.154208 6.175049 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131721 4.675445 2.403592 0.000000 40 H 4.990404 6.194780 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247716 7.042047 4.524316 5.262449 4.303730 43 H 6.831703 5.626769 6.640871 8.315178 9.350489 44 H 7.181758 8.308143 3.714359 4.576928 6.810728 45 H 7.950970 6.659795 7.492090 9.290216 11.199499 46 H 5.617945 5.090157 4.205245 5.936275 9.431944 47 H 9.705030 8.495808 8.823676 10.718792 13.287657 48 H 7.919655 7.341688 6.292751 8.001153 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459961 7.592925 0.000000 44 H 5.556156 4.165025 9.356906 0.000000 45 H 11.634944 9.349102 2.297768 10.327156 0.000000 46 H 8.420654 7.811904 4.764485 7.317399 4.293870 47 H 13.172280 11.218708 4.718800 11.484639 2.456189 48 H 10.454772 9.996457 6.316750 8.892870 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626981096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205540533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000336 -0.000002724 -0.000001814 2 9 0.000000237 -0.000001786 -0.000000430 3 9 -0.000000206 0.000001471 0.000000112 4 8 -0.000000153 0.000001251 0.000000409 5 7 0.000000143 -0.000000753 0.000002528 6 7 0.000000099 -0.000000209 -0.000001177 7 7 -0.000000032 0.000000400 0.000002996 8 7 0.000000186 -0.000000615 0.000004281 9 7 -0.000000250 0.000001686 -0.000000042 10 6 -0.000000000 0.000000103 0.000000130 11 6 0.000000021 -0.000000277 -0.000001404 12 6 0.000000153 -0.000001070 0.000001105 13 6 -0.000000033 0.000000488 -0.000000028 14 6 -0.000000133 0.000000882 -0.000002442 15 6 0.000000090 -0.000000987 -0.000001339 16 6 0.000000005 -0.000000529 -0.000000059 17 6 -0.000000235 0.000001766 0.000000298 18 6 0.000000091 -0.000001144 -0.000001340 19 6 0.000000026 -0.000000153 -0.000000159 20 6 -0.000000324 0.000002128 0.000000337 21 6 0.000000185 -0.000001258 0.000003110 22 6 0.000000368 -0.000002509 -0.000001566 23 6 -0.000000118 0.000001164 0.000000043 24 6 0.000000085 -0.000000575 -0.000001050 25 6 -0.000000142 0.000000387 0.000004262 26 6 0.000000170 -0.000001330 -0.000001370 27 6 -0.000000110 0.000000751 -0.000000487 28 6 0.000000073 -0.000000788 -0.000001005 29 6 -0.000000249 0.000001342 -0.000000236 30 6 -0.000000127 0.000000606 -0.000000556 31 6 -0.000000058 0.000001122 -0.000000338 32 1 0.000000153 -0.000001101 -0.000001741 33 1 0.000000169 -0.000001139 0.000001238 34 1 0.000000276 -0.000001986 0.000000764 35 1 -0.000000246 0.000001676 -0.000002102 36 1 -0.000000202 0.000001347 -0.000002426 37 1 -0.000000109 0.000000549 -0.000003446 38 1 -0.000000198 0.000001398 0.000001439 39 1 -0.000000329 0.000002551 0.000000491 40 1 0.000000127 -0.000000969 -0.000000348 41 1 -0.000000425 0.000003179 0.000000511 42 1 0.000000346 -0.000002225 0.000002776 43 1 0.000000449 -0.000003349 -0.000001683 44 1 -0.000000132 0.000001195 0.000004971 45 1 0.000000306 -0.000002330 -0.000001831 46 1 -0.000000157 0.000001317 -0.000000233 47 1 0.000000187 -0.000001312 -0.000001357 48 1 -0.000000313 0.000002360 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004971 RMS 0.000001367 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 0.000000077 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 101 102 120 144 162 163 197 DE= -5.96D-11 DEPred=-3.53D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00208 0.00275 0.00368 0.00460 0.00574 Eigenvalues --- 0.00847 0.01006 0.01153 0.01540 0.01724 Eigenvalues --- 0.01770 0.01881 0.01965 0.02087 0.02098 Eigenvalues --- 0.02137 0.02152 0.02185 0.02191 0.02200 Eigenvalues --- 0.02216 0.02232 0.02233 0.02263 0.02275 Eigenvalues --- 0.02282 0.02319 0.02369 0.02451 0.02480 Eigenvalues --- 0.02540 0.02837 0.03289 0.03931 0.04514 Eigenvalues --- 0.05005 0.05258 0.05581 0.05609 0.05633 Eigenvalues --- 0.05684 0.05885 0.06521 0.06910 0.07295 Eigenvalues --- 0.08082 0.08255 0.08690 0.09251 0.12525 Eigenvalues --- 0.13030 0.14506 0.15109 0.15465 0.15571 Eigenvalues --- 0.15901 0.15951 0.15992 0.16002 0.16012 Eigenvalues --- 0.16044 0.16058 0.16125 0.16446 0.16542 Eigenvalues --- 0.17643 0.19550 0.20112 0.21346 0.21847 Eigenvalues --- 0.22151 0.22600 0.22713 0.23152 0.23790 Eigenvalues --- 0.24181 0.24448 0.24476 0.24970 0.25077 Eigenvalues --- 0.25218 0.25517 0.25843 0.26580 0.27315 Eigenvalues --- 0.28187 0.29576 0.29895 0.31706 0.32245 Eigenvalues --- 0.32700 0.33506 0.33760 0.34367 0.34526 Eigenvalues --- 0.34638 0.34680 0.34872 0.35077 0.35390 Eigenvalues --- 0.35499 0.35513 0.35558 0.35573 0.35665 Eigenvalues --- 0.35712 0.35821 0.36059 0.36117 0.36656 Eigenvalues --- 0.37587 0.39491 0.41767 0.42102 0.42638 Eigenvalues --- 0.43141 0.43833 0.45113 0.45883 0.46397 Eigenvalues --- 0.46682 0.47238 0.47362 0.47799 0.47940 Eigenvalues --- 0.48997 0.49567 0.50025 0.51042 0.51990 Eigenvalues --- 0.53408 0.53732 0.55317 0.55874 0.61465 Eigenvalues --- 0.64811 0.70680 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.41034557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07624523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 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2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.697277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710387 2.595246 2 9 0 -3.549827 -0.978219 1.772337 3 9 0 -6.993194 -0.951978 -1.392005 4 8 0 -0.814880 0.230070 -1.271363 5 7 0 -2.110075 2.017347 0.699211 6 7 0 1.553242 -1.056722 0.251092 7 7 0 -1.842792 2.724425 -0.423220 8 7 0 -3.649885 3.570805 0.627714 9 7 0 8.624516 1.004102 -1.666985 10 6 0 -1.512278 -0.225113 -0.138773 11 6 0 -0.879980 -1.585536 0.283930 12 6 0 -1.358408 0.815100 0.998538 13 6 0 -2.998292 -0.432525 -0.467525 14 6 0 -0.817016 -2.562819 -0.894333 15 6 0 0.486856 -1.414923 0.895936 16 6 0 -3.943197 -0.794303 0.490862 17 6 0 -3.470601 -0.256795 -1.768116 18 6 0 2.655279 -0.988011 1.077173 19 6 0 -5.286951 -0.974724 0.214126 20 6 0 -4.810343 -0.427866 -2.098999 21 6 0 -3.193745 2.528169 1.301864 22 6 0 2.412471 -1.306185 2.384745 23 6 0 -5.696823 -0.783847 -1.096122 24 6 0 3.949623 -0.574730 0.501325 25 6 0 -2.793016 3.643543 -0.419594 26 6 0 5.148113 -0.723189 1.210015 27 6 0 3.983961 -0.018681 -0.783102 28 6 0 6.352223 -0.316855 0.657973 29 6 0 5.182994 0.389121 -1.346106 30 6 0 6.372902 0.242810 -0.624776 31 6 0 7.618174 0.663668 -1.201696 32 1 0 -1.534009 -2.002963 1.054641 33 1 0 -0.303000 1.077053 1.095179 34 1 0 -1.721711 0.427244 1.949149 35 1 0 -0.154828 -2.176478 -1.669796 36 1 0 -1.811713 -2.712831 -1.320746 37 1 0 -0.436276 -3.529591 -0.556727 38 1 0 -1.005251 1.178533 -1.369917 39 1 0 -2.756057 0.014951 -2.535254 40 1 0 -5.984592 -1.252044 0.993878 41 1 0 -5.164911 -0.289058 -3.112958 42 1 0 -3.601813 2.117735 2.214106 43 1 0 3.096829 -1.312840 3.220002 44 1 0 -2.862533 4.390548 -1.196936 45 1 0 5.149732 -1.171054 2.197611 46 1 0 3.056666 0.090835 -1.332833 47 1 0 7.276207 -0.436419 1.212074 48 1 0 5.201951 0.821444 -2.340078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603211 4.266615 6.291530 0.000000 5 N 5.071095 3.492549 6.085632 2.958893 0.000000 6 N 2.560267 5.325567 8.703580 3.095433 4.803187 7 N 5.961718 4.630768 6.401650 2.828030 1.353237 8 N 7.154746 4.691886 5.975998 4.775380 2.188460 9 N 9.349830 12.805201 15.742132 9.479338 11.038886 10 C 3.851549 2.893288 5.669158 1.405815 2.467429 11 C 2.835540 3.116452 6.370364 2.391568 3.829668 12 C 3.661441 2.935486 6.370877 2.406269 1.449137 13 C 5.012203 2.370434 4.133248 2.419189 2.855184 14 C 3.922249 4.134047 6.402161 2.818224 5.018895 15 C 1.745966 4.153745 7.835824 3.016240 4.308506 16 C 5.231403 1.353049 3.587831 3.733784 3.362904 17 C 6.247539 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243932 9.959476 4.363640 5.646560 19 C 6.538400 2.333588 2.343382 4.863911 4.390938 20 C 7.394977 4.108410 2.353587 4.132987 4.593527 21 C 5.937456 3.555686 5.814135 4.190675 1.341071 22 C 1.716225 6.002633 10.141787 5.113023 5.860061 23 C 7.493171 3.588235 1.340296 4.989198 4.892306 24 C 3.982659 7.617088 11.111807 5.146904 6.593782 25 C 7.096658 5.170881 6.301262 4.036128 2.088695 26 C 4.708263 8.719828 12.419105 6.528646 7.775137 27 C 4.968182 8.013049 11.033573 4.830026 6.593932 28 C 6.082093 9.986481 13.516876 7.442368 8.778422 29 C 6.286811 9.373178 12.249907 6.000449 7.747471 30 C 6.761080 10.280934 13.441305 7.216817 8.767144 31 C 8.192484 11.673256 14.701653 8.444481 10.004235 32 H 2.777000 2.372490 6.073989 3.303615 4.076895 33 H 3.338479 3.901868 7.420360 2.565136 2.075203 34 H 3.336942 2.312703 6.391720 3.351554 2.059514 35 H 4.386437 4.980977 6.952685 2.527033 5.198400 36 H 4.789843 3.949314 5.472972 3.107536 5.152070 37 H 3.830195 4.650617 7.094713 3.845659 5.928533 38 H 5.213150 4.582598 6.355708 0.972386 2.491091 39 H 6.453405 4.491302 4.493918 2.326341 3.858580 40 H 6.945151 2.570809 2.607633 5.835572 5.078152 41 H 8.347633 5.191295 2.596876 4.752234 5.402236 42 H 5.814339 3.127746 5.824830 4.845490 2.128443 43 H 2.453393 6.810708 11.099973 6.152593 6.675057 44 H 8.044210 6.173542 6.755960 4.637672 3.129481 45 H 4.442694 8.712082 12.664280 7.040847 8.069443 46 H 4.894764 7.377717 10.103991 3.874537 5.876722 47 H 6.784173 10.854053 14.514229 8.489839 9.715261 48 H 7.107569 9.835871 12.359831 6.139555 8.008320 6 7 8 9 10 6 N 0.000000 7 N 5.126872 0.000000 8 N 6.973406 2.255307 0.000000 9 N 7.611106 10.680402 12.748118 0.000000 10 C 3.200154 2.981597 4.423331 10.324776 0.000000 11 C 2.490239 4.472452 5.863311 10.042297 1.558598 12 C 3.541200 2.429310 3.603095 10.334384 1.548933 13 C 4.649999 3.362064 4.201283 11.772521 1.536012 14 C 3.032894 5.406395 6.925541 10.122373 2.553259 15 C 1.296654 4.929668 6.483984 8.868019 2.546136 16 C 5.507921 4.198654 4.377092 12.877809 2.574837 17 C 5.473215 3.653242 4.519145 12.161083 2.547703 18 C 1.378992 6.022126 7.793582 6.865181 4.407842 19 C 6.840785 5.094325 4.849008 14.176856 3.864532 20 C 6.812753 4.642363 4.977047 13.517863 3.841982 21 C 6.040650 2.199888 1.322736 12.280396 3.533175 22 C 2.313652 6.499057 7.976487 7.768104 4.789626 23 C 7.379220 5.254933 5.111219 14.443801 4.328870 24 C 2.457148 6.729879 8.657595 5.389703 5.510383 25 C 6.436790 1.322013 1.355127 11.784849 4.084807 26 C 3.735488 7.964059 9.807253 4.831774 6.813818 27 C 2.838218 6.450209 8.552802 4.833434 5.537727 28 C 4.872697 8.807760 10.731122 3.509084 7.905290 29 C 4.220972 7.461034 9.593687 3.510732 6.830930 30 C 5.068042 8.584676 10.634874 2.595290 7.913989 31 C 6.469446 9.714042 11.779955 1.159790 9.234982 32 H 3.327489 4.962622 5.977130 10.938250 2.141368 33 H 2.951459 2.718517 4.199877 9.345342 2.163476 34 H 3.976289 3.304518 3.917400 10.975136 2.197464 35 H 2.803777 5.331231 7.108112 9.337718 2.827461 36 H 4.066484 5.510922 6.830772 11.083787 2.770462 37 H 3.275031 6.411616 7.883261 10.192398 3.500292 38 H 3.764295 1.996870 4.087491 9.635927 1.934687 39 H 5.242353 3.554713 4.842250 11.456428 2.710671 40 H 7.576861 5.913965 5.370737 15.019868 4.726423 41 H 7.552464 5.229937 5.584485 13.925207 4.710795 42 H 6.364369 3.227649 2.151829 12.875798 3.923153 43 H 3.355993 7.346593 8.722849 7.733446 5.805893 44 H 7.160210 2.101066 2.149709 11.985043 4.924147 45 H 4.091057 8.422523 10.118452 5.633873 7.122912 46 H 2.466980 5.636300 7.805880 5.652138 4.732954 47 H 5.836145 9.788834 11.652417 3.490275 8.894207 48 H 4.853323 7.544805 9.732511 3.492902 7.142962 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078682 0.000000 15 C 1.507282 2.896295 3.869158 2.494556 0.000000 16 C 3.170516 3.086915 1.393641 3.849600 4.491617 17 C 3.561989 3.642072 1.394810 3.622535 4.909164 18 C 3.672101 4.400804 5.887064 4.292282 2.217467 19 C 4.449647 4.387736 2.448794 4.871453 5.830565 20 C 4.739864 4.801620 2.438290 4.685713 6.164757 21 C 4.828278 2.528849 3.454657 6.032436 5.409212 22 C 3.915571 4.543231 6.178599 4.770856 2.436467 23 C 5.074369 5.076029 2.792961 5.197882 6.527207 24 C 4.939033 5.509450 7.016581 5.349879 3.585024 25 C 5.612301 3.474089 4.081516 6.530612 6.170596 26 C 6.159478 6.689235 8.322411 6.587509 4.722760 27 C 5.220298 5.693008 7.001622 5.434555 4.122913 28 C 7.352157 7.800714 9.418718 7.671505 5.972011 29 C 6.581485 6.961950 8.269247 6.702102 5.507726 30 C 7.534778 7.920594 9.396812 7.722637 6.301284 31 C 8.915414 9.243537 10.698130 9.036432 7.718568 32 H 1.093615 2.824085 2.631993 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179837 2.621738 34 H 2.744584 1.089074 2.865165 4.224256 3.062777 35 H 2.166127 4.185469 3.545718 1.090457 2.752219 36 H 2.171153 4.246275 2.708458 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726577 38 H 3.223503 2.422061 2.716989 3.776152 3.753196 39 H 3.745534 3.883471 2.129416 3.619033 4.932959 40 H 5.164524 5.067020 3.424223 5.655733 6.474238 41 H 5.619638 5.710781 3.422446 5.384838 7.020062 42 H 4.984794 2.864844 3.749562 6.270971 5.561875 43 H 4.950746 5.414071 7.177974 5.814498 3.496236 44 H 6.468158 4.457167 4.879806 7.254311 7.021539 45 H 6.339668 6.909303 8.604572 6.862886 4.847292 46 H 4.573983 5.045069 6.138825 4.715885 3.720033 47 H 8.288866 8.727455 10.410879 8.628950 6.866783 48 H 7.047613 7.361026 8.504286 7.054883 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627305 6.793876 0.000000 19 C 1.383767 2.782775 7.988996 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501175 4.154209 6.828257 4.223144 4.787213 22 C 6.651566 7.277225 1.367455 8.006407 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895880 7.766026 1.475713 9.249691 9.138942 25 C 4.674006 4.182138 7.305856 5.286749 4.844212 26 C 9.119986 9.130663 2.510378 10.485496 10.497982 27 C 8.066251 7.523127 2.483067 9.373276 8.901618 28 C 10.307840 10.118171 3.780684 11.666198 11.498526 29 C 9.384152 8.687923 3.762728 10.673058 10.054905 30 C 10.427950 9.922266 4.269926 11.753226 11.299916 31 C 11.775216 11.141319 5.705402 13.085531 12.508582 32 H 2.753705 3.842844 4.310542 3.980994 4.812561 33 H 4.137416 4.473400 3.607801 5.461302 5.725705 34 H 2.924684 4.164683 4.682022 4.205562 5.163173 35 H 4.574997 3.832649 4.105484 5.597506 4.991561 36 H 3.392034 2.997359 5.355281 4.177814 3.849484 37 H 4.569216 4.624477 4.322842 5.536300 5.579585 38 H 3.998263 2.880395 4.907305 5.047639 4.194139 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400894 4.638287 7.077392 4.050051 5.152039 43 H 7.568292 8.314306 2.211831 8.912765 9.570701 44 H 5.558703 4.721630 8.034098 6.054341 5.274922 45 H 9.259389 9.532733 2.740653 10.625305 10.872731 46 H 7.287483 6.550994 2.670796 8.552453 7.921231 47 H 11.248256 11.153819 4.655688 12.614223 12.531879 48 H 9.708687 8.758019 4.630040 10.943823 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794287 8.840244 0.000000 24 C 7.829211 2.538727 9.780055 0.000000 25 C 2.089990 7.711110 5.337750 8.006566 0.000000 26 C 8.953567 3.033745 11.087586 1.400235 9.207904 27 C 7.896391 3.763310 9.716020 1.400044 7.711773 28 C 9.981696 4.413860 12.185009 2.421472 10.024036 29 C 9.041959 4.946626 10.945719 2.421407 8.664088 30 C 10.022751 5.209761 12.122477 2.794415 9.778606 31 C 11.253522 6.621346 13.393863 4.229914 10.857449 32 H 4.831873 4.222485 4.841595 5.693525 5.970050 33 H 3.241121 3.836220 6.112125 4.600635 3.883503 34 H 2.645704 4.503996 5.151885 5.938365 4.135604 35 H 6.340307 4.877268 5.743016 4.911810 6.511198 36 H 6.021310 5.792499 4.343445 6.409712 6.494499 37 H 6.910460 4.659523 5.958474 5.393216 7.551615 38 H 3.708023 5.652622 5.092813 5.579090 3.189905 39 H 4.607744 7.257098 3.370057 7.384760 4.200484 40 H 4.708896 8.511646 2.161046 9.969453 6.012557 41 H 5.595794 9.416793 2.143682 9.809147 5.324044 42 H 1.080353 6.922713 4.875023 8.197998 3.149384 43 H 7.616031 1.079835 9.810050 2.943343 8.514850 44 H 3.134032 8.550256 5.900655 8.599043 1.080329 45 H 9.170617 2.746976 11.342238 2.161770 9.649733 46 H 7.207625 4.023312 8.800265 2.145806 6.904674 47 H 10.881946 5.078147 13.181350 3.404476 10.986250 48 H 9.309370 5.884892 11.086373 3.404585 8.693216 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805344 6.145134 8.074216 7.523549 8.389468 33 H 5.741836 4.806933 6.813671 6.043944 6.944197 34 H 7.004591 6.341825 8.210313 7.650824 8.495991 35 H 6.206975 4.750988 7.156705 5.931224 7.039622 36 H 7.668285 6.413840 8.735324 7.651711 8.729725 37 H 6.494818 5.649445 7.607949 6.896058 7.784635 38 H 6.938045 5.164292 7.776950 6.238439 7.474487 39 H 8.777687 6.964123 9.657513 8.036331 9.329509 40 H 11.147355 10.200534 12.376770 11.527529 12.552382 41 H 11.190845 9.444744 12.118790 10.519545 11.815035 42 H 9.254202 8.431578 10.364922 9.635147 10.538953 43 H 2.931809 4.299616 4.260701 5.300764 5.285359 44 H 9.803783 8.153959 10.512472 8.986890 10.140235 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257815 3.317156 0.000000 34 H 9.859877 2.596397 1.778836 0.000000 35 H 8.288854 3.058563 4.272296 4.725596 0.000000 36 H 10.016870 2.494693 4.740899 4.534355 1.776170 37 H 9.103491 2.476311 4.895684 4.856778 1.774556 38 H 8.640419 4.034845 2.565181 3.477635 3.474082 39 H 10.479689 4.295663 4.508392 4.620576 3.509669 40 H 13.911353 4.513897 6.141290 4.680246 6.475793 41 H 12.960241 5.787037 6.573648 6.163897 5.544908 42 H 11.818211 4.753980 3.635545 2.542193 6.738448 43 H 6.625749 5.158461 4.667472 5.278380 5.935425 44 H 11.123618 6.907355 4.773286 5.187206 7.119066 45 H 4.584179 6.831606 6.000135 7.059251 6.641240 46 H 4.599205 5.581963 4.260894 5.806674 3.945623 47 H 2.674588 8.949791 7.729724 9.069274 8.158018 48 H 2.675619 8.054474 6.493906 8.154138 6.175103 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974356 4.811594 0.000000 39 H 3.131710 4.675439 2.403592 0.000000 40 H 4.990421 6.194789 6.024041 4.948079 0.000000 41 H 4.508950 6.276572 4.742866 2.495744 4.297129 42 H 6.247720 7.042048 4.524318 5.262454 4.303720 43 H 6.831702 5.626766 6.640885 8.315183 9.350483 44 H 7.181751 8.308141 3.714359 4.576929 6.810710 45 H 7.950951 6.659771 7.492104 9.290216 11.199496 46 H 5.617989 5.090232 4.205191 5.936272 9.431927 47 H 9.705026 8.495808 8.823678 10.718793 13.287651 48 H 7.919698 7.341761 6.292701 8.001151 11.855521 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459964 7.592923 0.000000 44 H 5.556149 4.165024 9.356922 0.000000 45 H 11.634943 9.349115 2.297781 10.327186 0.000000 46 H 8.420658 7.811814 4.764475 7.317303 4.293870 47 H 13.172283 11.218694 4.718802 11.484642 2.456190 48 H 10.454778 9.996361 6.316739 8.892760 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7637730928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7216290035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000433 -0.000002693 -0.000001610 2 9 0.000000267 -0.000001826 -0.000000392 3 9 -0.000000104 0.000001452 0.000000098 4 8 -0.000000255 0.000001301 0.000000503 5 7 0.000000209 -0.000000785 0.000002403 6 7 -0.000000004 -0.000000302 -0.000001254 7 7 -0.000000228 0.000000341 0.000003297 8 7 -0.000000052 -0.000000627 0.000004151 9 7 -0.000000162 0.000001601 -0.000000125 10 6 0.000000002 0.000000180 -0.000000009 11 6 0.000000026 -0.000000366 -0.000001420 12 6 0.000000068 -0.000000951 0.000001176 13 6 -0.000000032 0.000000461 0.000000232 14 6 -0.000000115 0.000000950 -0.000002342 15 6 0.000000143 -0.000000933 -0.000001565 16 6 0.000000050 -0.000000464 -0.000000323 17 6 -0.000000285 0.000001793 0.000000277 18 6 0.000000220 -0.000001119 -0.000001198 19 6 0.000000087 -0.000000237 -0.000000127 20 6 -0.000000185 0.000002192 0.000000313 21 6 0.000000312 -0.000001334 0.000003180 22 6 0.000000259 -0.000002503 -0.000001674 23 6 -0.000000329 0.000001098 0.000000091 24 6 0.000000000 -0.000000569 -0.000001068 25 6 0.000000159 0.000000590 0.000004104 26 6 0.000000091 -0.000001254 -0.000001313 27 6 -0.000000079 0.000000635 -0.000000415 28 6 0.000000190 -0.000000719 -0.000001120 29 6 -0.000000214 0.000001315 -0.000000312 30 6 -0.000000104 0.000000532 -0.000000519 31 6 -0.000000156 0.000001187 -0.000000228 32 1 0.000000089 -0.000001074 -0.000001751 33 1 0.000000150 -0.000001154 0.000001223 34 1 0.000000314 -0.000002034 0.000000779 35 1 -0.000000235 0.000001696 -0.000002130 36 1 -0.000000201 0.000001331 -0.000002435 37 1 -0.000000084 0.000000547 -0.000003447 38 1 -0.000000166 0.000001335 0.000001443 39 1 -0.000000364 0.000002608 0.000000476 40 1 0.000000120 -0.000001006 -0.000000376 41 1 -0.000000427 0.000003199 0.000000521 42 1 0.000000358 -0.000002345 0.000002767 43 1 0.000000402 -0.000003351 -0.000001664 44 1 -0.000000135 0.000001236 0.000004972 45 1 0.000000309 -0.000002253 -0.000001822 46 1 -0.000000195 0.000001316 -0.000000228 47 1 0.000000152 -0.000001296 -0.000001370 48 1 -0.000000298 0.000002303 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000052 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 101 102 120 162 163 198 DE= 5.18D-11 DEPred=-2.70D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00171 0.00273 0.00365 0.00454 0.00552 Eigenvalues --- 0.00759 0.01004 0.01151 0.01541 0.01718 Eigenvalues --- 0.01789 0.01882 0.01949 0.02077 0.02097 Eigenvalues --- 0.02142 0.02152 0.02184 0.02193 0.02198 Eigenvalues --- 0.02217 0.02226 0.02235 0.02263 0.02274 Eigenvalues --- 0.02283 0.02317 0.02359 0.02451 0.02500 Eigenvalues --- 0.02564 0.02839 0.03075 0.03945 0.04488 Eigenvalues --- 0.04994 0.05285 0.05586 0.05620 0.05647 Eigenvalues --- 0.05682 0.05934 0.06536 0.07117 0.07285 Eigenvalues --- 0.08084 0.08324 0.08737 0.09271 0.12465 Eigenvalues --- 0.13202 0.14597 0.15078 0.15488 0.15664 Eigenvalues --- 0.15900 0.15975 0.15992 0.16002 0.16014 Eigenvalues --- 0.16044 0.16061 0.16145 0.16482 0.16670 Eigenvalues --- 0.17701 0.19750 0.20720 0.21609 0.21849 Eigenvalues --- 0.22235 0.22632 0.22798 0.23148 0.23798 Eigenvalues --- 0.24225 0.24369 0.24461 0.24969 0.25073 Eigenvalues --- 0.25227 0.25509 0.25961 0.26569 0.27371 Eigenvalues --- 0.28332 0.29668 0.29885 0.31734 0.32375 Eigenvalues --- 0.32712 0.33499 0.33768 0.34381 0.34525 Eigenvalues --- 0.34640 0.34702 0.34867 0.35148 0.35392 Eigenvalues --- 0.35500 0.35540 0.35553 0.35607 0.35666 Eigenvalues --- 0.35719 0.35825 0.36061 0.36131 0.36723 Eigenvalues --- 0.37560 0.39486 0.41790 0.42143 0.42814 Eigenvalues --- 0.43213 0.43835 0.45069 0.45913 0.46401 Eigenvalues --- 0.46687 0.47245 0.47354 0.47817 0.47955 Eigenvalues --- 0.48985 0.49445 0.50192 0.51133 0.51982 Eigenvalues --- 0.53396 0.53744 0.55307 0.55919 0.61628 Eigenvalues --- 0.64807 0.70327 1.28262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.22693842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39998 0.60002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.905598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710390 2.595242 2 9 0 -3.549827 -0.978219 1.772335 3 9 0 -6.993193 -0.951981 -1.392009 4 8 0 -0.814881 0.230077 -1.271362 5 7 0 -2.110076 2.017346 0.699219 6 7 0 1.553242 -1.056722 0.251090 7 7 0 -1.842796 2.724428 -0.423211 8 7 0 -3.649887 3.570805 0.627730 9 7 0 8.624518 1.004094 -1.666987 10 6 0 -1.512279 -0.225110 -0.138774 11 6 0 -0.879980 -1.585534 0.283925 12 6 0 -1.358407 0.815099 0.998541 13 6 0 -2.998292 -0.432522 -0.467526 14 6 0 -0.817015 -2.562814 -0.894341 15 6 0 0.486855 -1.414923 0.895932 16 6 0 -3.943197 -0.794302 0.490860 17 6 0 -3.470600 -0.256791 -1.768118 18 6 0 2.655279 -0.988012 1.077172 19 6 0 -5.286951 -0.974725 0.214123 20 6 0 -4.810342 -0.427864 -2.099001 21 6 0 -3.193744 2.528167 1.301876 22 6 0 2.412469 -1.306188 2.384743 23 6 0 -5.696822 -0.783848 -1.096125 24 6 0 3.949623 -0.574731 0.501325 25 6 0 -2.793020 3.643546 -0.419579 26 6 0 5.148109 -0.723160 1.210027 27 6 0 3.983966 -0.018713 -0.783116 28 6 0 6.352220 -0.316828 0.657985 29 6 0 5.182999 0.389087 -1.346120 30 6 0 6.372903 0.242806 -0.624777 31 6 0 7.618175 0.663662 -1.201698 32 1 0 -1.534010 -2.002963 1.054634 33 1 0 -0.302999 1.077052 1.095181 34 1 0 -1.721708 0.427240 1.949151 35 1 0 -0.154828 -2.176469 -1.669804 36 1 0 -1.811712 -2.712826 -1.320753 37 1 0 -0.436273 -3.529586 -0.556738 38 1 0 -1.005254 1.178540 -1.369914 39 1 0 -2.756057 0.014957 -2.535255 40 1 0 -5.984592 -1.252047 0.993874 41 1 0 -5.164909 -0.289056 -3.112960 42 1 0 -3.601810 2.117728 2.214118 43 1 0 3.096826 -1.312847 3.220001 44 1 0 -2.862540 4.390554 -1.196919 45 1 0 5.149725 -1.170999 2.197635 46 1 0 3.056674 0.090781 -1.332856 47 1 0 7.276201 -0.436369 1.212096 48 1 0 5.201960 0.821386 -2.340102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603212 4.266615 6.291530 0.000000 5 N 5.071092 3.492545 6.085636 2.958893 0.000000 6 N 2.560267 5.325567 8.703579 3.095436 4.803188 7 N 5.961718 4.630763 6.401651 2.828030 1.353237 8 N 7.154743 4.691881 5.976004 4.775381 2.188460 9 N 9.349832 12.805201 15.742132 9.479340 11.038891 10 C 3.851548 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116453 6.370362 2.391569 3.829667 12 C 3.661439 2.935484 6.370879 2.406269 1.449137 13 C 5.012201 2.370433 4.133248 2.419188 2.855184 14 C 3.922250 4.134049 6.402158 2.818224 5.018895 15 C 1.745966 4.153745 7.835822 3.016241 4.308506 16 C 5.231402 1.353050 3.587831 3.733783 3.362903 17 C 6.247537 3.614075 3.610181 2.745296 3.620839 18 C 2.535068 6.243932 9.959476 4.363642 5.646560 19 C 6.538398 2.333588 2.343382 4.863910 4.390939 20 C 7.394975 4.108410 2.353587 4.132987 4.593531 21 C 5.937452 3.555681 5.814143 4.190676 1.341071 22 C 1.716224 6.002632 10.141784 5.113023 5.860059 23 C 7.493169 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617088 11.111806 5.146906 6.593784 25 C 7.096656 5.170876 6.301265 4.036129 2.088695 26 C 4.708263 8.719824 12.419104 6.528645 7.775124 27 C 4.968183 8.013053 11.033574 4.830033 6.593952 28 C 6.082093 9.986478 13.516876 7.442367 8.778412 29 C 6.286813 9.373182 12.249907 6.000454 7.747489 30 C 6.761082 10.280935 13.441304 7.216819 8.767149 31 C 8.192486 11.673257 14.701652 8.444483 10.004240 32 H 2.777001 2.372491 6.073985 3.303615 4.076893 33 H 3.338479 3.901868 7.420362 2.565134 2.075203 34 H 3.336937 2.312703 6.391725 3.351554 2.059514 35 H 4.386439 4.980978 6.952681 2.527032 5.198399 36 H 4.789843 3.949317 5.472969 3.107538 5.152071 37 H 3.830196 4.650621 7.094711 3.845659 5.928533 38 H 5.213151 4.582596 6.355707 0.972386 2.491092 39 H 6.453404 4.491302 4.493918 2.326341 3.858584 40 H 6.945149 2.570810 2.607633 5.835572 5.078152 41 H 8.347631 5.191295 2.596876 4.752233 5.402240 42 H 5.814332 3.127741 5.824839 4.845490 2.128442 43 H 2.453392 6.810706 11.099970 6.152594 6.675055 44 H 8.044209 6.173537 6.755962 4.637673 3.129481 45 H 4.442694 8.712076 12.664279 7.040845 8.069419 46 H 4.894765 7.377725 10.103993 3.874548 5.876758 47 H 6.784173 10.854048 14.514227 8.489836 9.715244 48 H 7.107570 9.835878 12.359832 6.139563 8.008349 6 7 8 9 10 6 N 0.000000 7 N 5.126875 0.000000 8 N 6.973407 2.255307 0.000000 9 N 7.611105 10.680412 12.748127 0.000000 10 C 3.200155 2.981596 4.423332 10.324777 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558599 12 C 3.541200 2.429310 3.603095 10.334387 1.548933 13 C 4.649999 3.362063 4.201284 11.772522 1.536012 14 C 3.032893 5.406395 6.925542 10.122369 2.553259 15 C 1.296654 4.929669 6.483984 8.868019 2.546136 16 C 5.507921 4.198651 4.377091 12.877810 2.574836 17 C 5.473215 3.653243 4.519151 12.161083 2.547703 18 C 1.378992 6.022129 7.793582 6.865181 4.407843 19 C 6.840784 5.094323 4.849009 14.176857 3.864533 20 C 6.812752 4.642364 4.977055 13.517863 3.841982 21 C 6.040651 2.199888 1.322736 12.280402 3.533176 22 C 2.313651 6.499058 7.976485 7.768106 4.789626 23 C 7.379219 5.254933 5.111225 14.443801 4.328870 24 C 2.457148 6.729883 8.657597 5.389704 5.510384 25 C 6.436794 1.322013 1.355127 11.784859 4.084807 26 C 3.735491 7.964049 9.807239 4.831774 6.813815 27 C 2.838215 6.450233 8.552826 4.833434 5.537732 28 C 4.872699 8.807752 10.731110 3.509084 7.905288 29 C 4.220969 7.461057 9.593711 3.510732 6.830935 30 C 5.068041 8.584683 10.634879 2.595290 7.913990 31 C 6.469445 9.714050 11.779962 1.159790 9.234983 32 H 3.327489 4.962620 5.977129 10.938250 2.141368 33 H 2.951460 2.718517 4.199877 9.345344 2.163475 34 H 3.976287 3.304517 3.917400 10.975136 2.197464 35 H 2.803778 5.331230 7.108112 9.337714 2.827460 36 H 4.066484 5.510923 6.830775 11.083784 2.770464 37 H 3.275028 6.411616 7.883262 10.192391 3.500292 38 H 3.764299 1.996871 4.087493 9.635932 1.934686 39 H 5.242354 3.554716 4.842258 11.456429 2.710671 40 H 7.576861 5.913963 5.370736 15.019868 4.726423 41 H 7.552463 5.229939 5.584494 13.925206 4.710794 42 H 6.364368 3.227649 2.151829 12.875801 3.923153 43 H 3.355993 7.346594 8.722846 7.733450 5.805892 44 H 7.160214 2.101066 2.149709 11.985056 4.924147 45 H 4.091062 8.422502 10.118423 5.633872 7.122908 46 H 2.466973 5.636342 7.805922 5.652139 4.732964 47 H 5.836148 9.788818 11.652395 3.490274 8.894203 48 H 4.853319 7.544841 9.732549 3.492903 7.142968 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528860 0.000000 14 C 1.532107 3.909783 3.078682 0.000000 15 C 1.507282 2.896294 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849601 4.491616 17 C 3.561987 3.642074 1.394810 3.622532 4.909163 18 C 3.672101 4.400803 5.887064 4.292282 2.217467 19 C 4.449646 4.387737 2.448794 4.871452 5.830564 20 C 4.739861 4.801622 2.438290 4.685710 6.164756 21 C 4.828278 2.528849 3.454659 6.032437 5.409211 22 C 3.915570 4.543228 6.178597 4.770856 2.436467 23 C 5.074368 5.076032 2.792961 5.197880 6.527206 24 C 4.939033 5.509450 7.016581 5.349878 3.585024 25 C 5.612301 3.474088 4.081516 6.530612 6.170597 26 C 6.159481 6.689224 8.322409 6.587518 4.722762 27 C 5.220294 5.693022 7.001625 5.434541 4.122910 28 C 7.352159 7.800706 9.418717 7.671512 5.972013 29 C 6.581481 6.961963 8.269250 6.702089 5.507724 30 C 7.534778 7.920596 9.396812 7.722634 6.301284 31 C 8.915413 9.243539 10.698130 9.036429 7.718568 32 H 1.093615 2.824085 2.631991 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179836 2.621738 34 H 2.744584 1.089074 2.865167 4.224255 3.062774 35 H 2.166127 4.185468 3.545717 1.090457 2.752220 36 H 2.171153 4.246277 2.708460 1.092591 3.446979 37 H 2.164008 4.705902 4.020411 1.092515 2.726576 38 H 3.223504 2.422062 2.716988 3.776152 3.753198 39 H 3.745532 3.883473 2.129417 3.619031 4.932959 40 H 5.164524 5.067021 3.424223 5.655733 6.474237 41 H 5.619635 5.710784 3.422446 5.384833 7.020059 42 H 4.984792 2.864843 3.749564 6.270971 5.561872 43 H 4.950746 5.414069 7.177972 5.814497 3.496235 44 H 6.468158 4.457167 4.879806 7.254312 7.021541 45 H 6.339674 6.909284 8.604570 6.862904 4.847297 46 H 4.573976 5.045096 6.138831 4.715859 3.720028 47 H 8.288870 8.727441 10.410876 8.628962 6.866785 48 H 7.047608 7.361046 8.504290 7.054863 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627305 6.793876 0.000000 19 C 1.383767 2.782776 7.988995 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501176 4.154215 6.828256 4.223148 4.787220 22 C 6.651565 7.277224 1.367455 8.006406 8.546603 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895880 7.766026 1.475713 9.249691 9.138942 25 C 4.674004 4.182141 7.305858 5.286748 4.844217 26 C 9.119984 9.130662 2.510378 10.485494 10.497982 27 C 8.066255 7.523129 2.483067 9.373278 8.901619 28 C 10.307838 10.118170 3.780685 11.666196 11.498526 29 C 9.384155 8.687924 3.762728 10.673060 10.054905 30 C 10.427951 9.922267 4.269927 11.753226 11.299916 31 C 11.775217 11.141320 5.705402 13.085532 12.508582 32 H 2.753704 3.842841 4.310542 3.980992 4.812557 33 H 4.137416 4.473400 3.607800 5.461303 5.725706 34 H 2.924686 4.164686 4.682019 4.205565 5.163177 35 H 4.574996 3.832646 4.105485 5.597504 4.991557 36 H 3.392035 2.997357 5.355282 4.177813 3.849481 37 H 4.569218 4.624475 4.322840 5.536300 5.579582 38 H 3.998261 2.880395 4.907308 5.047638 4.194139 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400895 4.638293 7.077388 4.050056 5.152047 43 H 7.568291 8.314305 2.211831 8.912763 9.570699 44 H 5.558700 4.721633 8.034101 6.054340 5.274925 45 H 9.259386 9.532732 2.740654 10.625303 10.872731 46 H 7.287489 6.550997 2.670795 8.552457 7.921232 47 H 11.248252 11.153818 4.655688 12.614220 12.531878 48 H 9.708691 8.758021 4.630040 10.943826 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794293 8.840242 0.000000 24 C 7.829212 2.538727 9.780055 0.000000 25 C 2.089990 7.711109 5.337753 8.006570 0.000000 26 C 8.953551 3.033744 11.087585 1.400235 9.207891 27 C 7.896412 3.763313 9.716021 1.400044 7.711798 28 C 9.981684 4.413860 12.185008 2.421472 10.024027 29 C 9.041979 4.946629 10.945720 2.421408 8.664113 30 C 10.022755 5.209763 12.122477 2.794415 9.778613 31 C 11.253527 6.621348 13.393864 4.229915 10.857458 32 H 4.831872 4.222486 4.841592 5.693525 5.970048 33 H 3.241121 3.836219 6.112127 4.600636 3.883502 34 H 2.645704 4.503991 5.151890 5.938362 4.135604 35 H 6.340307 4.877270 5.743013 4.911811 6.511198 36 H 6.021313 5.792499 4.343443 6.409712 6.494502 37 H 6.910461 4.659521 5.958473 5.393213 7.551615 38 H 3.708025 5.652623 5.092812 5.579094 3.189906 39 H 4.607751 7.257098 3.370057 7.384761 4.200489 40 H 4.708897 8.511644 2.161045 9.969453 6.012555 41 H 5.595803 9.416791 2.143682 9.809147 5.324051 42 H 1.080353 6.922706 4.875031 8.197996 3.149385 43 H 7.616027 1.079835 9.810047 2.943345 8.514849 44 H 3.134032 8.550257 5.900656 8.599049 1.080329 45 H 9.170589 2.746972 11.342237 2.161770 9.649708 46 H 7.207662 4.023315 8.800268 2.145806 6.904718 47 H 10.881924 5.078146 13.181348 3.404476 10.986231 48 H 9.309401 5.884895 11.086375 3.404585 8.693255 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145131 8.074218 7.523546 8.389468 33 H 5.741823 4.806950 6.813661 6.043958 6.944198 34 H 7.004578 6.341835 8.210302 7.650834 8.495990 35 H 6.206986 4.750973 7.156713 5.931210 7.039620 36 H 7.668294 6.413828 8.735331 7.651699 8.729723 37 H 6.494829 5.649423 7.607956 6.896038 7.784628 38 H 6.938042 5.164306 7.776948 6.238452 7.474491 39 H 8.777687 6.964125 9.657514 8.036332 9.329510 40 H 11.147353 10.200537 12.376768 11.527532 12.552382 41 H 11.190845 9.444743 12.118789 10.519544 11.815034 42 H 9.254184 8.431595 10.364908 9.635163 10.538954 43 H 2.931806 4.299621 4.260700 5.300770 5.285362 44 H 9.803772 8.153987 10.512464 8.986918 10.140244 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257817 3.317156 0.000000 34 H 9.859877 2.596397 1.778836 0.000000 35 H 8.288851 3.058563 4.272294 4.725595 0.000000 36 H 10.016867 2.494692 4.740900 4.534356 1.776170 37 H 9.103484 2.476313 4.895683 4.856778 1.774556 38 H 8.640424 4.034845 2.565180 3.477635 3.474081 39 H 10.479689 4.295661 4.508392 4.620579 3.509664 40 H 13.911353 4.513895 6.141292 4.680249 6.475792 41 H 12.960241 5.787033 6.573649 6.163901 5.544902 42 H 11.818213 4.753977 3.635544 2.542192 6.738447 43 H 6.625753 5.158461 4.667471 5.278374 5.935427 44 H 11.123629 6.907354 4.773286 5.187206 7.119067 45 H 4.584178 6.831613 6.000112 7.059229 6.641261 46 H 4.599205 5.581958 4.260926 5.806695 3.945593 47 H 2.674587 8.949795 7.729708 9.069258 8.158032 48 H 2.675619 8.054469 6.493928 8.154154 6.175080 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811594 0.000000 39 H 3.131709 4.675437 2.403592 0.000000 40 H 4.990421 6.194791 6.024039 4.948079 0.000000 41 H 4.508946 6.276568 4.742866 2.495743 4.297129 42 H 6.247721 7.042047 4.524319 5.262460 4.303723 43 H 6.831701 5.626764 6.640887 8.315183 9.350481 44 H 7.181753 8.308141 3.714360 4.576934 6.810707 45 H 7.950969 6.659795 7.492096 9.290217 11.199493 46 H 5.617966 5.090195 4.205217 5.936274 9.431932 47 H 9.705037 8.495823 8.823672 10.718793 13.287647 48 H 7.919680 7.341731 6.292720 8.001153 11.855525 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459962 7.592915 0.000000 44 H 5.556155 4.165025 9.356922 0.000000 45 H 11.634944 9.349084 2.297771 10.327161 0.000000 46 H 8.420658 7.811846 4.764482 7.317350 4.293870 47 H 13.172282 11.218671 4.718799 11.484624 2.456189 48 H 10.454777 9.996388 6.316747 8.892804 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628130 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7636613728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7215172911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000002639 -0.000001909 2 9 0.000000190 -0.000001820 -0.000000526 3 9 -0.000000264 0.000001424 0.000000080 4 8 -0.000000137 0.000001221 0.000000367 5 7 0.000000233 -0.000000800 0.000002475 6 7 0.000000110 -0.000000276 -0.000001145 7 7 -0.000000117 0.000000457 0.000003183 8 7 0.000000129 -0.000000514 0.000004095 9 7 -0.000000143 0.000001652 -0.000000133 10 6 -0.000000015 0.000000054 0.000000235 11 6 0.000000079 -0.000000238 -0.000001327 12 6 0.000000124 -0.000000959 0.000001082 13 6 -0.000000088 0.000000511 -0.000000140 14 6 -0.000000116 0.000000861 -0.000002463 15 6 0.000000044 -0.000001016 -0.000001283 16 6 0.000000066 -0.000000549 0.000000124 17 6 -0.000000255 0.000001816 0.000000320 18 6 0.000000087 -0.000001150 -0.000001344 19 6 0.000000029 -0.000000213 -0.000000179 20 6 -0.000000360 0.000002145 0.000000362 21 6 0.000000288 -0.000001505 0.000003078 22 6 0.000000397 -0.000002483 -0.000001557 23 6 0.000000005 0.000001200 -0.000000001 24 6 0.000000026 -0.000000573 -0.000001068 25 6 -0.000000094 0.000000476 0.000004267 26 6 0.000000276 -0.000001266 -0.000001358 27 6 -0.000000074 0.000000784 -0.000000559 28 6 0.000000074 -0.000000765 -0.000001199 29 6 -0.000000073 0.000001311 -0.000000096 30 6 0.000000050 0.000000648 -0.000000663 31 6 -0.000000493 0.000001011 -0.000000100 32 1 0.000000170 -0.000001105 -0.000001771 33 1 0.000000140 -0.000001138 0.000001259 34 1 0.000000267 -0.000002030 0.000000768 35 1 -0.000000238 0.000001689 -0.000002118 36 1 -0.000000210 0.000001345 -0.000002431 37 1 -0.000000110 0.000000564 -0.000003449 38 1 -0.000000174 0.000001431 0.000001452 39 1 -0.000000334 0.000002585 0.000000511 40 1 0.000000129 -0.000001011 -0.000000345 41 1 -0.000000428 0.000003198 0.000000527 42 1 0.000000278 -0.000002245 0.000002817 43 1 0.000000450 -0.000003331 -0.000001657 44 1 -0.000000123 0.000001223 0.000004975 45 1 0.000000305 -0.000002352 -0.000001810 46 1 -0.000000171 0.000001368 -0.000000208 47 1 0.000000145 -0.000001369 -0.000001376 48 1 -0.000000346 0.000002374 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004975 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000067 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 101 102 120 162 163 199 DE= -3.41D-11 DEPred=-1.91D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00268 0.00333 0.00419 0.00486 0.00569 Eigenvalues --- 0.00758 0.01000 0.01146 0.01542 0.01731 Eigenvalues --- 0.01771 0.01884 0.01937 0.02076 0.02098 Eigenvalues --- 0.02138 0.02152 0.02185 0.02193 0.02199 Eigenvalues --- 0.02217 0.02228 0.02235 0.02263 0.02275 Eigenvalues --- 0.02283 0.02321 0.02382 0.02441 0.02500 Eigenvalues --- 0.02558 0.02833 0.03048 0.03920 0.04547 Eigenvalues --- 0.05008 0.05245 0.05585 0.05605 0.05651 Eigenvalues --- 0.05680 0.05965 0.06520 0.07168 0.07270 Eigenvalues --- 0.08164 0.08288 0.08522 0.09265 0.12462 Eigenvalues --- 0.13372 0.14528 0.15002 0.15488 0.15630 Eigenvalues --- 0.15900 0.15970 0.15992 0.16002 0.16014 Eigenvalues --- 0.16045 0.16059 0.16136 0.16454 0.16695 Eigenvalues --- 0.17755 0.19750 0.20375 0.21441 0.21859 Eigenvalues --- 0.22232 0.22591 0.22758 0.23174 0.23806 Eigenvalues --- 0.24167 0.24384 0.24465 0.24971 0.25083 Eigenvalues --- 0.25229 0.25519 0.25902 0.26726 0.27343 Eigenvalues --- 0.28171 0.29444 0.29752 0.31854 0.32313 Eigenvalues --- 0.32544 0.33320 0.33749 0.34356 0.34524 Eigenvalues --- 0.34609 0.34689 0.34825 0.35104 0.35389 Eigenvalues --- 0.35502 0.35541 0.35566 0.35616 0.35660 Eigenvalues --- 0.35718 0.35800 0.36062 0.36114 0.36621 Eigenvalues --- 0.37417 0.39484 0.41721 0.42061 0.42693 Eigenvalues --- 0.43211 0.43828 0.45041 0.45923 0.46419 Eigenvalues --- 0.46692 0.47245 0.47351 0.47811 0.47941 Eigenvalues --- 0.48920 0.49381 0.49895 0.51089 0.51888 Eigenvalues --- 0.53353 0.53720 0.55237 0.55885 0.61402 Eigenvalues --- 0.64785 0.70241 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.84506151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67737721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11144 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 -0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07767 -0.00000 0.00000 0.00000 0.00000 2.07767 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08891 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09640 A82 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75214 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 0.00000 -0.00000 -0.00000 3.03666 D9 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11939 0.00000 0.00000 -0.00000 -0.00000 3.11938 D13 1.96928 -0.00000 0.00000 -0.00001 -0.00001 1.96927 D14 -2.22895 -0.00000 0.00000 -0.00000 -0.00000 -2.22896 D15 -0.16452 -0.00000 0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 -0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 0.00000 0.00000 -0.00000 -0.00000 -0.91327 D31 1.25626 -0.00000 0.00000 -0.00000 -0.00000 1.25626 D32 -2.98095 0.00000 0.00000 -0.00000 -0.00000 -2.98095 D33 -2.98382 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81429 -0.00000 0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 0.00000 0.00000 -0.00000 -0.00000 1.23168 D36 1.18260 -0.00000 0.00000 -0.00000 -0.00000 1.18260 D37 -2.93105 -0.00000 0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 0.00000 0.00000 -0.00000 -0.00000 -0.88508 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95725 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96961 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00000 -0.00000 -3.06490 D49 0.07177 -0.00000 0.00000 -0.00001 -0.00001 0.07177 D50 1.15601 0.00000 0.00000 -0.00000 -0.00000 1.15601 D51 -1.99051 0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96255 -0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17412 -0.00000 0.00000 -0.00001 -0.00001 2.17411 D54 1.11830 0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98359 0.00000 0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 0.00000 0.00000 0.00000 0.00000 -3.07229 D57 -1.07046 -0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02213 -0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12344 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05785 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93027 0.00000 0.00000 0.00000 0.00000 1.93027 D64 -1.21955 0.00000 0.00000 0.00000 0.00000 -1.21955 D65 -2.17294 0.00000 0.00000 0.00000 0.00000 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-0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12305 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92867 0.00000 0.00000 0.00005 0.00005 -2.92863 D90 0.21463 0.00000 0.00000 0.00005 0.00005 0.21468 D91 0.22802 0.00000 0.00000 0.00005 0.00005 0.22806 D92 -2.91186 0.00000 0.00000 0.00005 0.00005 -2.91181 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02509 0.00000 0.00000 0.00000 0.00000 0.02509 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00970 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11821 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D108 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.501423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757864 -1.710382 2.595251 2 9 0 -3.549829 -0.978224 1.772337 3 9 0 -6.993191 -0.951990 -1.392010 4 8 0 -0.814880 0.230072 -1.271358 5 7 0 -2.110080 2.017351 0.699209 6 7 0 1.553242 -1.056717 0.251096 7 7 0 -1.842792 2.724427 -0.423222 8 7 0 -3.649893 3.570806 0.627700 9 7 0 8.624517 1.004091 -1.666992 10 6 0 -1.512279 -0.225110 -0.138769 11 6 0 -0.879979 -1.585531 0.283937 12 6 0 -1.358413 0.815105 0.998541 13 6 0 -2.998292 -0.432526 -0.467523 14 6 0 -0.817013 -2.562816 -0.894325 15 6 0 0.486857 -1.414917 0.895942 16 6 0 -3.943198 -0.794308 0.490862 17 6 0 -3.470599 -0.256795 -1.768115 18 6 0 2.655281 -0.988008 1.077176 19 6 0 -5.286951 -0.974732 0.214124 20 6 0 -4.810341 -0.427870 -2.099000 21 6 0 -3.193754 2.528172 1.301855 22 6 0 2.412475 -1.306182 2.384748 23 6 0 -5.696821 -0.783855 -1.096125 24 6 0 3.949624 -0.574728 0.501326 25 6 0 -2.793018 3.643545 -0.419602 26 6 0 5.148117 -0.723209 1.210005 27 6 0 3.983959 -0.018660 -0.783093 28 6 0 6.352228 -0.316879 0.657962 29 6 0 5.182992 0.389140 -1.346098 30 6 0 6.372903 0.242806 -0.624779 31 6 0 7.618175 0.663660 -1.201701 32 1 0 -1.534008 -2.002958 1.054648 33 1 0 -0.303006 1.077058 1.095186 34 1 0 -1.721720 0.427250 1.949151 35 1 0 -0.154826 -2.176476 -1.669789 36 1 0 -1.811710 -2.712830 -1.320738 37 1 0 -0.436272 -3.529587 -0.556717 38 1 0 -1.005252 1.178535 -1.369913 39 1 0 -2.756055 0.014954 -2.535251 40 1 0 -5.984593 -1.252056 0.993873 41 1 0 -5.164906 -0.289061 -3.112959 42 1 0 -3.601826 2.117738 2.214096 43 1 0 3.096834 -1.312838 3.220004 44 1 0 -2.862532 4.390548 -1.196947 45 1 0 5.149739 -1.171091 2.197594 46 1 0 3.056661 0.090874 -1.332815 47 1 0 7.276215 -0.436462 1.212054 48 1 0 5.201946 0.821479 -2.340063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446286 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603211 4.266616 6.291530 0.000000 5 N 5.071101 3.492556 6.085635 2.958892 0.000000 6 N 2.560267 5.325568 8.703579 3.095432 4.803189 7 N 5.961722 4.630776 6.401656 2.828028 1.353237 8 N 7.154755 4.691895 5.975998 4.775377 2.188461 9 N 9.349830 12.805205 15.742130 9.479338 11.038894 10 C 3.851551 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116450 6.370363 2.391568 3.829668 12 C 3.661447 2.935488 6.370877 2.406270 1.449137 13 C 5.012206 2.370434 4.133248 2.419188 2.855184 14 C 3.922247 4.134042 6.402157 2.818224 5.018894 15 C 1.745966 4.153746 7.835824 3.016239 4.308508 16 C 5.231407 1.353049 3.587831 3.733784 3.362908 17 C 6.247542 3.614075 3.610181 2.745295 3.620834 18 C 2.535068 6.243936 9.959477 4.363640 5.646566 19 C 6.538404 2.333588 2.343382 4.863910 4.390942 20 C 7.394980 4.108410 2.353587 4.132987 4.593526 21 C 5.937466 3.555694 5.814134 4.190672 1.341071 22 C 1.716225 6.002639 10.141790 5.113024 5.860070 23 C 7.493174 3.588235 1.340296 4.989198 4.892308 24 C 3.982659 7.617092 11.111807 5.146904 6.593789 25 C 7.096663 5.170890 6.301267 4.036125 2.088695 26 C 4.708263 8.719835 12.419106 6.528649 7.775154 27 C 4.968181 8.013049 11.033571 4.830024 6.593927 28 C 6.082093 9.986488 13.516876 7.442370 8.778439 29 C 6.286811 9.373179 12.249904 6.000447 7.747468 30 C 6.761080 10.280938 13.441304 7.216818 8.767152 31 C 8.192484 11.673260 14.701651 8.444482 10.004243 32 H 2.777001 2.372487 6.073989 3.303615 4.076896 33 H 3.338482 3.901869 7.420361 2.565138 2.075203 34 H 3.336952 2.312705 6.391718 3.351554 2.059515 35 H 4.386435 4.980973 6.952680 2.527033 5.198399 36 H 4.789841 3.949307 5.472968 3.107537 5.152069 37 H 3.830192 4.650611 7.094709 3.845659 5.928533 38 H 5.213151 4.582600 6.355709 0.972386 2.491089 39 H 6.453407 4.491302 4.493918 2.326340 3.858575 40 H 6.945156 2.570810 2.607633 5.835572 5.078158 41 H 8.347636 5.191295 2.596876 4.752233 5.402233 42 H 5.814351 3.127753 5.824825 4.845487 2.128442 43 H 2.453393 6.810715 11.099977 6.152594 6.675067 44 H 8.044214 6.173551 6.755968 4.637669 3.129481 45 H 4.442694 8.712091 12.664281 7.040850 8.069467 46 H 4.894762 7.377713 10.103989 3.874530 5.876704 47 H 6.784174 10.854062 14.514229 8.489843 9.715284 48 H 7.107568 9.835870 12.359828 6.139552 8.008309 6 7 8 9 10 6 N 0.000000 7 N 5.126871 0.000000 8 N 6.973408 2.255307 0.000000 9 N 7.611105 10.680407 12.748129 0.000000 10 C 3.200154 2.981598 4.423330 10.324778 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558598 12 C 3.541204 2.429310 3.603095 10.334393 1.548934 13 C 4.649999 3.362067 4.201281 11.772522 1.536012 14 C 3.032892 5.406395 6.925539 10.122368 2.553259 15 C 1.296654 4.929668 6.483987 8.868018 2.546136 16 C 5.507921 4.198660 4.377096 12.877811 2.574837 17 C 5.473214 3.653242 4.519138 12.161081 2.547703 18 C 1.378991 6.022128 7.793589 6.865180 4.407844 19 C 6.840784 5.094332 4.849013 14.176857 3.864532 20 C 6.812752 4.642365 4.977041 13.517860 3.841982 21 C 6.040654 2.199887 1.322737 12.280408 3.533174 22 C 2.313652 6.499062 7.976499 7.768103 4.789629 23 C 7.379219 5.254938 5.111219 14.443800 4.328870 24 C 2.457148 6.729882 8.657603 5.389703 5.510385 25 C 6.436790 1.322013 1.355127 11.784855 4.084807 26 C 3.735487 7.964073 9.807275 4.831774 6.813823 27 C 2.838220 6.450199 8.552795 4.833433 5.537726 28 C 4.872696 8.807773 10.731143 3.509084 7.905294 29 C 4.220973 7.461026 9.593682 3.510731 6.830930 30 C 5.068041 8.584679 10.634883 2.595290 7.913991 31 C 6.469445 9.714046 11.779964 1.159791 9.234984 32 H 3.327489 4.962622 5.977132 10.938249 2.141368 33 H 2.951464 2.718516 4.199878 9.345353 2.163476 34 H 3.976295 3.304518 3.917401 10.975147 2.197464 35 H 2.803775 5.331230 7.108108 9.337712 2.827460 36 H 4.066482 5.510923 6.830769 11.083783 2.770462 37 H 3.275029 6.411616 7.883260 10.192391 3.500291 38 H 3.764294 1.996868 4.087487 9.635929 1.934687 39 H 5.242352 3.554710 4.842240 11.456426 2.710671 40 H 7.576862 5.913974 5.370745 15.019870 4.726424 41 H 7.552462 5.229937 5.584476 13.925203 4.710794 42 H 6.364375 3.227649 2.151829 12.875812 3.923152 43 H 3.355993 7.346599 8.722863 7.733445 5.805896 44 H 7.160208 2.101065 2.149709 11.985046 4.924147 45 H 4.091054 8.422543 10.118482 5.633873 7.122918 46 H 2.466983 5.636276 7.805858 5.652138 4.732949 47 H 5.836144 9.788853 11.652446 3.490275 8.894213 48 H 4.853325 7.544788 9.732496 3.492902 7.142959 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896298 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849597 4.491617 17 C 3.561989 3.642071 1.394810 3.622535 4.909165 18 C 3.672101 4.400811 5.887065 4.292279 2.217467 19 C 4.449646 4.387737 2.448794 4.871449 5.830565 20 C 4.739864 4.801619 2.438290 4.685713 6.164758 21 C 4.828278 2.528849 3.454654 6.032435 5.409215 22 C 3.915571 4.543239 6.178602 4.770853 2.436467 23 C 5.074369 5.076029 2.792961 5.197879 6.527207 24 C 4.939033 5.509457 7.016582 5.349876 3.585024 25 C 5.612300 3.474089 4.081517 6.530610 6.170596 26 C 6.159476 6.689250 8.322415 6.587499 4.722758 27 C 5.220300 5.693007 7.001621 5.434560 4.122914 28 C 7.352156 7.800729 9.418721 7.671496 5.972010 29 C 6.581486 6.961951 8.269246 6.702105 5.507727 30 C 7.534778 7.920603 9.396813 7.722633 6.301284 31 C 8.915413 9.243546 10.698131 9.036428 7.718568 32 H 1.093615 2.824085 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744586 1.089074 2.865164 4.224257 3.062782 35 H 2.166128 4.185470 3.545717 1.090457 2.752218 36 H 2.171153 4.246275 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776152 3.753195 39 H 3.745535 3.883469 2.129416 3.619036 4.932960 40 H 5.164523 5.067022 3.424223 5.655728 6.474239 41 H 5.619639 5.710780 3.422446 5.384838 7.020062 42 H 4.984794 2.864844 3.749557 6.270969 5.561880 43 H 4.950746 5.414080 7.177978 5.814494 3.496236 44 H 6.468157 4.457167 4.879808 7.254309 7.021539 45 H 6.339664 6.909323 8.604576 6.862871 4.847290 46 H 4.573987 5.045058 6.138822 4.715898 3.720035 47 H 8.288864 8.727475 10.410883 8.628937 6.866781 48 H 7.047616 7.361021 8.504283 7.054891 6.140461 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501178 4.154203 6.828266 4.223147 4.787207 22 C 6.651570 7.277227 1.367455 8.006411 8.546607 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766026 1.475713 9.249692 9.138941 25 C 4.674012 4.182135 7.305859 5.286756 4.844211 26 C 9.119991 9.130663 2.510378 10.485499 10.497982 27 C 8.066251 7.523125 2.483067 9.373275 8.901616 28 C 10.307844 10.118171 3.780684 11.666201 11.498526 29 C 9.384152 8.687921 3.762728 10.673057 10.054902 30 C 10.427952 9.922265 4.269926 11.753227 11.299915 31 C 11.775219 11.141318 5.705401 13.085532 12.508580 32 H 2.753704 3.842845 4.310542 3.980994 4.812562 33 H 4.137416 4.473400 3.607808 5.461302 5.725705 34 H 2.924683 4.164680 4.682033 4.205561 5.163171 35 H 4.574994 3.832649 4.105480 5.597502 4.991559 36 H 3.392029 2.997360 5.355279 4.177808 3.849483 37 H 4.569212 4.624477 4.322838 5.536295 5.579585 38 H 3.998264 2.880395 4.907306 5.047641 4.194139 39 H 3.349862 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838669 2.163406 8.899499 3.399194 1.083096 42 H 3.400894 4.638279 7.077403 4.050050 5.152031 43 H 7.568298 8.314309 2.211831 8.912770 9.570704 44 H 5.558711 4.721628 8.034099 6.054350 5.274922 45 H 9.259395 9.532734 2.740653 10.625310 10.872731 46 H 7.287480 6.550991 2.670796 8.552449 7.921228 47 H 11.248262 11.153820 4.655688 12.614227 12.531878 48 H 9.708685 8.758016 4.630040 10.943820 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877844 0.000000 23 C 4.794285 8.840247 0.000000 24 C 7.829221 2.538727 9.780055 0.000000 25 C 2.089990 7.711117 5.337754 8.006569 0.000000 26 C 8.953588 3.033747 11.087588 1.400235 9.207920 27 C 7.896387 3.763309 9.716018 1.400044 7.711762 28 C 9.981718 4.413861 12.185010 2.421472 10.024052 29 C 9.041957 4.946625 10.945717 2.421407 8.664079 30 C 10.022761 5.209761 12.122476 2.794415 9.778610 31 C 11.253533 6.621345 13.393862 4.229913 10.857455 32 H 4.831875 4.222486 4.841596 5.693525 5.970051 33 H 3.241122 3.836227 6.112126 4.600645 3.883503 34 H 2.645705 4.504009 5.151884 5.938375 4.135604 35 H 6.340305 4.877265 5.743013 4.911807 6.511195 36 H 6.021307 5.792497 4.343441 6.409709 6.494498 37 H 6.910459 4.659517 5.958471 5.393212 7.551613 38 H 3.708019 5.652623 5.092814 5.579091 3.189901 39 H 4.607735 7.257099 3.370056 7.384758 4.200477 40 H 4.708902 8.511651 2.161045 9.969455 6.012567 41 H 5.595787 9.416795 2.143682 9.809145 5.324042 42 H 1.080353 6.922729 4.875018 8.198010 3.149384 43 H 7.616046 1.079835 9.810054 2.943343 8.514858 44 H 3.134032 8.550261 5.900661 8.599045 1.080329 45 H 9.170647 2.746979 11.342239 2.161770 9.649757 46 H 7.207607 4.023309 8.800262 2.145806 6.904648 47 H 10.881975 5.078149 13.181351 3.404476 10.986273 48 H 9.309358 5.884890 11.086370 3.404585 8.693197 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720338 3.721333 2.454062 2.454858 1.435500 32 H 6.805343 6.145135 8.074215 7.523550 8.389468 33 H 5.741854 4.806932 6.813689 6.043945 6.944207 34 H 7.004610 6.341827 8.210331 7.650828 8.496002 35 H 6.206964 4.750993 7.156694 5.931227 7.039617 36 H 7.668276 6.413844 8.735315 7.651714 8.729722 37 H 6.494803 5.649451 7.607935 6.896062 7.784629 38 H 6.938052 5.164287 7.776956 6.238435 7.474489 39 H 8.777686 6.964121 9.657512 8.036328 9.329507 40 H 11.147360 10.200534 12.376774 11.527529 12.552384 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254226 8.431576 10.364946 9.635148 10.538966 43 H 2.931812 4.299613 4.260702 5.300762 5.285358 44 H 9.803797 8.153946 10.512486 8.986878 10.140237 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391587 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871944 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257826 3.317154 0.000000 34 H 9.859888 2.596398 1.778836 0.000000 35 H 8.288849 3.058563 4.272298 4.725598 0.000000 36 H 10.016865 2.494693 4.740900 4.534355 1.776170 37 H 9.103485 2.476311 4.895684 4.856779 1.774557 38 H 8.640421 4.034845 2.565182 3.477634 3.474082 39 H 10.479686 4.295665 4.508391 4.620573 3.509670 40 H 13.911355 4.513895 6.141292 4.680246 6.475788 41 H 12.960237 5.787039 6.573648 6.163895 5.544906 42 H 11.818225 4.753981 3.635546 2.542194 6.738446 43 H 6.625748 5.158462 4.667479 5.278393 5.935422 44 H 11.123621 6.907356 4.773286 5.187207 7.119063 45 H 4.584179 6.831603 6.000158 7.059275 6.641224 46 H 4.599205 5.581967 4.260881 5.806666 3.945639 47 H 2.674587 8.949788 7.729747 9.069297 8.158004 48 H 2.675619 8.054476 6.493901 8.154136 6.175112 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811594 0.000000 39 H 3.131714 4.675442 2.403590 0.000000 40 H 4.990414 6.194783 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742866 2.495744 4.297129 42 H 6.247716 7.042047 4.524315 5.262445 4.303723 43 H 6.831700 5.626760 6.640887 8.315185 9.350490 44 H 7.181750 8.308139 3.714355 4.576922 6.810722 45 H 7.950937 6.659749 7.492113 9.290215 11.199502 46 H 5.618001 5.090250 4.205177 5.936268 9.431925 47 H 9.705013 8.495789 8.823687 10.718792 13.287656 48 H 7.919706 7.341771 6.292693 8.001148 11.855519 41 42 43 44 45 41 H 0.000000 42 H 6.050902 0.000000 43 H 10.459966 7.592941 0.000000 44 H 5.556147 4.165025 9.356928 0.000000 45 H 11.634942 9.349148 2.297788 10.327208 0.000000 46 H 8.420655 7.811800 4.764471 7.317274 4.293870 47 H 13.172280 11.218726 4.718805 11.484663 2.456190 48 H 10.454774 9.996353 6.316736 8.892737 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634242657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212801830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3152 624. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000433 -0.000002734 -0.000001579 2 9 0.000000296 -0.000001821 -0.000000257 3 9 -0.000000186 0.000001462 0.000000068 4 8 -0.000000201 0.000001358 0.000000541 5 7 -0.000000069 -0.000000531 0.000002444 6 7 -0.000000138 -0.000000281 -0.000001225 7 7 -0.000000031 0.000000364 0.000003116 8 7 0.000000199 -0.000000803 0.000004428 9 7 -0.000000324 0.000001550 -0.000000013 10 6 -0.000000044 0.000000165 -0.000000134 11 6 -0.000000014 -0.000000308 -0.000001481 12 6 0.000000191 -0.000001144 0.000001121 13 6 -0.000000115 0.000000405 0.000000345 14 6 -0.000000176 0.000000948 -0.000002349 15 6 0.000000290 -0.000000853 -0.000001641 16 6 0.000000182 -0.000000411 -0.000000588 17 6 -0.000000217 0.000001831 0.000000333 18 6 0.000000241 -0.000001184 -0.000001187 19 6 -0.000000079 -0.000000219 -0.000000242 20 6 -0.000000215 0.000002178 0.000000282 21 6 0.000000090 -0.000001305 0.000003201 22 6 0.000000229 -0.000002460 -0.000001599 23 6 -0.000000226 0.000001060 0.000000265 24 6 0.000000096 -0.000000581 -0.000001020 25 6 0.000000122 0.000000426 0.000004067 26 6 0.000000058 -0.000001285 -0.000001380 27 6 -0.000000134 0.000000695 -0.000000378 28 6 0.000000083 -0.000000678 -0.000001152 29 6 -0.000000189 0.000001301 -0.000000294 30 6 -0.000000138 0.000000484 -0.000000409 31 6 0.000000123 0.000001294 -0.000000435 32 1 0.000000093 -0.000001096 -0.000001699 33 1 0.000000195 -0.000001138 0.000001223 34 1 0.000000275 -0.000002002 0.000000796 35 1 -0.000000243 0.000001685 -0.000002101 36 1 -0.000000185 0.000001329 -0.000002425 37 1 -0.000000070 0.000000523 -0.000003476 38 1 -0.000000131 0.000001338 0.000001433 39 1 -0.000000384 0.000002584 0.000000479 40 1 0.000000155 -0.000000992 -0.000000363 41 1 -0.000000432 0.000003199 0.000000508 42 1 0.000000361 -0.000002275 0.000002690 43 1 0.000000415 -0.000003340 -0.000001689 44 1 -0.000000151 0.000001246 0.000004987 45 1 0.000000297 -0.000002268 -0.000001802 46 1 -0.000000220 0.000001274 -0.000000271 47 1 0.000000179 -0.000001279 -0.000001342 48 1 -0.000000293 0.000002292 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000070 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 101 102 120 144 162 163 200 DE= 2.32D-11 DEPred=-2.50D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00274 0.00315 0.00371 0.00459 0.00553 Eigenvalues --- 0.00734 0.01006 0.01147 0.01545 0.01721 Eigenvalues --- 0.01785 0.01881 0.01929 0.02065 0.02099 Eigenvalues --- 0.02143 0.02152 0.02185 0.02194 0.02197 Eigenvalues --- 0.02217 0.02226 0.02235 0.02264 0.02274 Eigenvalues --- 0.02283 0.02318 0.02354 0.02452 0.02503 Eigenvalues --- 0.02568 0.02816 0.03053 0.03954 0.04484 Eigenvalues --- 0.04993 0.05287 0.05586 0.05616 0.05649 Eigenvalues --- 0.05682 0.05959 0.06536 0.07193 0.07260 Eigenvalues --- 0.08105 0.08311 0.08871 0.09271 0.12468 Eigenvalues --- 0.13300 0.14654 0.15126 0.15495 0.15672 Eigenvalues --- 0.15895 0.15981 0.15992 0.16002 0.16014 Eigenvalues --- 0.16046 0.16063 0.16152 0.16493 0.16684 Eigenvalues --- 0.17696 0.19915 0.20829 0.21720 0.21881 Eigenvalues --- 0.22267 0.22634 0.22895 0.23162 0.23809 Eigenvalues --- 0.24246 0.24389 0.24462 0.24970 0.25095 Eigenvalues --- 0.25230 0.25516 0.26010 0.26625 0.27360 Eigenvalues --- 0.28488 0.29680 0.30047 0.31781 0.32433 Eigenvalues --- 0.32772 0.33635 0.33786 0.34382 0.34527 Eigenvalues --- 0.34662 0.34708 0.34887 0.35142 0.35388 Eigenvalues --- 0.35501 0.35552 0.35564 0.35627 0.35674 Eigenvalues --- 0.35718 0.35868 0.36062 0.36183 0.36799 Eigenvalues --- 0.37528 0.39325 0.41832 0.42168 0.42861 Eigenvalues --- 0.43303 0.43830 0.45037 0.45949 0.46424 Eigenvalues --- 0.46690 0.47253 0.47433 0.47856 0.47952 Eigenvalues --- 0.49123 0.49547 0.50286 0.51150 0.51821 Eigenvalues --- 0.53423 0.53793 0.55333 0.55952 0.61821 Eigenvalues --- 0.64867 0.69818 1.28314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.45238352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74140000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07767 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14087 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36228 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03666 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.833876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710370 2.595244 2 9 0 -3.549830 -0.978239 1.772328 3 9 0 -6.993191 -0.951972 -1.392020 4 8 0 -0.814879 0.230086 -1.271354 5 7 0 -2.110086 2.017343 0.699231 6 7 0 1.553246 -1.056725 0.251086 7 7 0 -1.842805 2.724429 -0.423195 8 7 0 -3.649900 3.570797 0.627746 9 7 0 8.624526 1.004074 -1.666996 10 6 0 -1.512280 -0.225109 -0.138770 11 6 0 -0.879977 -1.585533 0.283924 12 6 0 -1.358415 0.815095 0.998550 13 6 0 -2.998291 -0.432522 -0.467527 14 6 0 -0.817012 -2.562808 -0.894347 15 6 0 0.486858 -1.414920 0.895931 16 6 0 -3.943198 -0.794311 0.490854 17 6 0 -3.470598 -0.256780 -1.768118 18 6 0 2.655281 -0.988007 1.077170 19 6 0 -5.286952 -0.974732 0.214114 20 6 0 -4.810339 -0.427850 -2.099005 21 6 0 -3.193757 2.528158 1.301888 22 6 0 2.412469 -1.306169 2.384744 23 6 0 -5.696820 -0.783842 -1.096133 24 6 0 3.949627 -0.574732 0.501321 25 6 0 -2.793031 3.643545 -0.419562 26 6 0 5.148108 -0.723133 1.210037 27 6 0 3.983976 -0.018748 -0.783135 28 6 0 6.352220 -0.316806 0.657993 29 6 0 5.183011 0.389046 -1.346140 30 6 0 6.372910 0.242793 -0.624784 31 6 0 7.618183 0.663644 -1.201706 32 1 0 -1.534005 -2.002968 1.054632 33 1 0 -0.303008 1.077051 1.095195 34 1 0 -1.721719 0.427231 1.949157 35 1 0 -0.154826 -2.176459 -1.669808 36 1 0 -1.811710 -2.712819 -1.320759 37 1 0 -0.436269 -3.529581 -0.556748 38 1 0 -1.005253 1.178549 -1.369900 39 1 0 -2.756053 0.014975 -2.535251 40 1 0 -5.984594 -1.252060 0.993861 41 1 0 -5.164905 -0.289032 -3.112963 42 1 0 -3.601824 2.117716 2.214128 43 1 0 3.096824 -1.312820 3.220003 44 1 0 -2.862551 4.390555 -1.196899 45 1 0 5.149721 -1.170945 2.197657 46 1 0 3.056688 0.090724 -1.332885 47 1 0 7.276197 -0.436325 1.212116 48 1 0 5.201976 0.821319 -2.340134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603200 4.266615 6.291531 0.000000 5 N 5.071076 3.492551 6.085628 2.958894 0.000000 6 N 2.560267 5.325573 8.703583 3.095436 4.803200 7 N 5.961700 4.630768 6.401643 2.828029 1.353237 8 N 7.154726 4.691889 5.975993 4.775382 2.188460 9 N 9.349832 12.805213 15.742135 9.479344 11.038915 10 C 3.851539 2.893288 5.669158 1.405815 2.467429 11 C 2.835540 3.116451 6.370367 2.391568 3.829668 12 C 3.661423 2.935487 6.370875 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855183 14 C 3.922258 4.134043 6.402160 2.818225 5.018895 15 C 1.745966 4.153747 7.835826 3.016237 4.308507 16 C 5.231400 1.353049 3.587831 3.733784 3.362903 17 C 6.247535 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243937 9.959478 4.363637 5.646564 19 C 6.538399 2.333588 2.343382 4.863911 4.390936 20 C 7.394975 4.108410 2.353587 4.132988 4.593524 21 C 5.937436 3.555689 5.814133 4.190676 1.341070 22 C 1.716224 6.002633 10.141787 5.113014 5.860050 23 C 7.493170 3.588235 1.340296 4.989198 4.892303 24 C 3.982659 7.617095 11.111809 5.146904 6.593796 25 C 7.096638 5.170882 6.301254 4.036129 2.088695 26 C 4.708262 8.719827 12.419107 6.528640 7.775122 27 C 4.968185 8.013067 11.033578 4.830040 6.593987 28 C 6.082092 9.986483 13.516878 7.442364 8.778416 29 C 6.286814 9.373197 12.249911 6.000462 7.747526 30 C 6.761082 10.280945 13.441308 7.216822 8.767169 31 C 8.192486 11.673268 14.701656 8.444487 10.004263 32 H 2.777001 2.372490 6.073995 3.303616 4.076895 33 H 3.338458 3.901869 7.420359 2.565135 2.075203 34 H 3.336925 2.312705 6.391720 3.351554 2.059514 35 H 4.386445 4.980973 6.952681 2.527033 5.198400 36 H 4.789850 3.949306 5.472971 3.107539 5.152069 37 H 3.830212 4.650614 7.094715 3.845660 5.928533 38 H 5.213135 4.582598 6.355706 0.972386 2.491091 39 H 6.453400 4.491302 4.493918 2.326342 3.858578 40 H 6.945151 2.570809 2.607634 5.835572 5.078150 41 H 8.347631 5.191295 2.596876 4.752234 5.402232 42 H 5.814321 3.127752 5.824831 4.845492 2.128443 43 H 2.453392 6.810707 11.099972 6.152582 6.675043 44 H 8.044190 6.173542 6.755950 4.637673 3.129481 45 H 4.442692 8.712074 12.664282 7.040836 8.069402 46 H 4.894768 7.377745 10.103998 3.874563 5.876811 47 H 6.784171 10.854049 14.514229 8.489832 9.715238 48 H 7.107572 9.835897 12.359837 6.139576 8.008400 6 7 8 9 10 6 N 0.000000 7 N 5.126884 0.000000 8 N 6.973418 2.255307 0.000000 9 N 7.611106 10.680434 12.748154 0.000000 10 C 3.200159 2.981597 4.423332 10.324785 0.000000 11 C 2.490239 4.472452 5.863312 10.042297 1.558599 12 C 3.541212 2.429310 3.603094 10.334407 1.548933 13 C 4.650003 3.362061 4.201284 11.772528 1.536012 14 C 3.032890 5.406395 6.925542 10.122365 2.553259 15 C 1.296654 4.929668 6.483985 8.868019 2.546136 16 C 5.507926 4.198651 4.377093 12.877818 2.574836 17 C 5.473217 3.653236 4.519144 12.161085 2.547703 18 C 1.378992 6.022130 7.793586 6.865182 4.407844 19 C 6.840789 5.094320 4.849007 14.176863 3.864532 20 C 6.812755 4.642356 4.977044 13.517864 3.841982 21 C 6.040663 2.199888 1.322736 12.280428 3.533177 22 C 2.313651 6.499046 7.976475 7.768106 4.789621 23 C 7.379223 5.254926 5.111216 14.443804 4.328869 24 C 2.457148 6.729892 8.657609 5.389704 5.510388 25 C 6.436803 1.322013 1.355127 11.784884 4.084807 26 C 3.735493 7.964044 9.807234 4.831774 6.813815 27 C 2.838214 6.450267 8.552863 4.833434 5.537745 28 C 4.872700 8.807753 10.731112 3.509084 7.905289 29 C 4.220969 7.461094 9.593752 3.510731 6.830947 30 C 5.068042 8.584702 10.634902 2.595290 7.913997 31 C 6.469446 9.714072 11.779988 1.159790 9.234991 32 H 3.327488 4.962621 5.977131 10.938250 2.141369 33 H 2.951475 2.718517 4.199876 9.345368 2.163476 34 H 3.976301 3.304517 3.917399 10.975158 2.197464 35 H 2.803775 5.331231 7.108112 9.337710 2.827460 36 H 4.066481 5.510921 6.830772 11.083780 2.770462 37 H 3.275024 6.411616 7.883262 10.192383 3.500292 38 H 3.764301 1.996870 4.087493 9.635941 1.934687 39 H 5.242354 3.554707 4.842250 11.456429 2.710671 40 H 7.576866 5.913961 5.370735 15.019876 4.726423 41 H 7.552465 5.229928 5.584481 13.925205 4.710794 42 H 6.364382 3.227650 2.151829 12.875829 3.923156 43 H 3.355993 7.346578 8.722832 7.733450 5.805886 44 H 7.160223 2.101066 2.149709 11.985081 4.924147 45 H 4.091065 8.422483 10.118402 5.633873 7.122903 46 H 2.466971 5.636396 7.805978 5.652138 4.732983 47 H 5.836150 9.788810 11.652386 3.490276 8.894202 48 H 4.853318 7.544893 9.732607 3.492902 7.142985 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896296 3.869159 2.494557 0.000000 16 C 3.170516 3.086915 1.393641 3.849597 4.491618 17 C 3.561990 3.642071 1.394810 3.622535 4.909165 18 C 3.672101 4.400809 5.887065 4.292283 2.217467 19 C 4.449649 4.387735 2.448794 4.871451 5.830567 20 C 4.739866 4.801619 2.438290 4.685713 6.164758 21 C 4.828279 2.528849 3.454658 6.032437 5.409213 22 C 3.915571 4.543222 6.178595 4.770862 2.436467 23 C 5.074371 5.076028 2.792961 5.197881 6.527209 24 C 4.939034 5.509462 7.016584 5.349876 3.585025 25 C 5.612301 3.474088 4.081514 6.530611 6.170596 26 C 6.159483 6.689224 8.322410 6.587525 4.722763 27 C 5.220294 5.693052 7.001634 5.434528 4.122911 28 C 7.352161 7.800710 9.418718 7.671517 5.972013 29 C 6.581481 6.961993 8.269259 6.702076 5.507724 30 C 7.534779 7.920614 9.396818 7.722631 6.301285 31 C 8.915415 9.243559 10.698136 9.036425 7.718569 32 H 1.093615 2.824085 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179839 2.621739 34 H 2.744586 1.089074 2.865166 4.224256 3.062780 35 H 2.166128 4.185471 3.545715 1.090457 2.752221 36 H 2.171153 4.246274 2.708456 1.092591 3.446979 37 H 2.164008 4.705903 4.020409 1.092515 2.726579 38 H 3.223504 2.422061 2.716989 3.776153 3.753194 39 H 3.745536 3.883470 2.129417 3.619035 4.932959 40 H 5.164525 5.067019 3.424222 5.655730 6.474241 41 H 5.619640 5.710779 3.422445 5.384838 7.020062 42 H 4.984796 2.864845 3.749566 6.270973 5.561878 43 H 4.950746 5.414059 7.177969 5.814504 3.496235 44 H 6.468158 4.457166 4.879804 7.254311 7.021540 45 H 6.339678 6.909273 8.604567 6.862920 4.847299 46 H 4.573974 5.045140 6.138844 4.715835 3.720029 47 H 8.288872 8.727439 10.410876 8.628971 6.866786 48 H 7.047607 7.361085 8.504302 7.054844 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793876 0.000000 19 C 1.383767 2.782776 7.988999 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501177 4.154209 6.828262 4.223144 4.787211 22 C 6.651565 7.277222 1.367456 8.006408 8.546603 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895885 7.766027 1.475713 9.249695 9.138943 25 C 4.674004 4.182133 7.305859 5.286744 4.844205 26 C 9.119986 9.130662 2.510378 10.485497 10.497982 27 C 8.066265 7.523132 2.483068 9.373287 8.901621 28 C 10.307841 10.118170 3.780685 11.666200 11.498526 29 C 9.384166 8.687928 3.762728 10.673069 10.054908 30 C 10.427958 9.922269 4.269927 11.753233 11.299918 31 C 11.775225 11.141322 5.705403 13.085538 12.508584 32 H 2.753708 3.842848 4.310542 3.980998 4.812566 33 H 4.137416 4.473398 3.607806 5.461301 5.725703 34 H 2.924685 4.164683 4.682029 4.205563 5.163173 35 H 4.574993 3.832646 4.105486 5.597502 4.991558 36 H 3.392028 2.997360 5.355282 4.177809 3.849484 37 H 4.569215 4.624478 4.322843 5.536299 5.579586 38 H 3.998263 2.880394 4.907304 5.047639 4.194138 39 H 3.349861 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638290 7.077398 4.050055 5.152042 43 H 7.568290 8.314301 2.211831 8.912765 9.570698 44 H 5.558701 4.721624 8.034102 6.054336 5.274913 45 H 9.259384 9.532731 2.740654 10.625303 10.872732 46 H 7.287504 6.551003 2.670797 8.552468 7.921236 47 H 11.248253 11.153817 4.655688 12.614222 12.531878 48 H 9.708705 8.758026 4.630041 10.943837 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794285 8.840244 0.000000 24 C 7.829225 2.538727 9.780058 0.000000 25 C 2.089990 7.711098 5.337743 8.006579 0.000000 26 C 8.953550 3.033742 11.087587 1.400235 9.207886 27 C 7.896449 3.763315 9.716025 1.400044 7.711835 28 C 9.981688 4.413858 12.185010 2.421472 10.024027 29 C 9.042018 4.946630 10.945725 2.421408 8.664153 30 C 10.022778 5.209763 12.122480 2.794415 9.778634 31 C 11.253552 6.621347 13.393867 4.229915 10.857483 32 H 4.831874 4.222486 4.841600 5.693525 5.970050 33 H 3.241120 3.836208 6.112124 4.600650 3.883502 34 H 2.645703 4.503990 5.151885 5.938377 4.135603 35 H 6.340308 4.877275 5.743012 4.911809 6.511197 36 H 6.021309 5.792504 4.343442 6.409710 6.494498 37 H 6.910461 4.659533 5.958475 5.393211 7.551614 38 H 3.708025 5.652610 5.092811 5.579095 3.189906 39 H 4.607744 7.257093 3.370056 7.384759 4.200479 40 H 4.708895 8.511648 2.161046 9.969458 6.012553 41 H 5.595792 9.416791 2.143682 9.809146 5.324036 42 H 1.080353 6.922704 4.875026 8.198012 3.149384 43 H 7.616015 1.079835 9.810048 2.943345 8.514833 44 H 3.134032 8.550244 5.900646 8.599057 1.080329 45 H 9.170572 2.746968 11.342238 2.161771 9.649686 46 H 7.207716 4.023319 8.800274 2.145806 6.904774 47 H 10.881919 5.078143 13.181349 3.404476 10.986222 48 H 9.309455 5.884897 11.086380 3.404585 8.693313 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145130 8.074219 7.523545 8.389468 33 H 5.741822 4.806988 6.813666 6.043995 6.944220 34 H 7.004582 6.341867 8.210310 7.650865 8.496011 35 H 6.206994 4.750957 7.156719 5.931196 7.039616 36 H 7.668301 6.413815 8.735336 7.651687 8.729720 37 H 6.494840 5.649403 7.607963 6.896019 7.784622 38 H 6.938035 5.164322 7.776944 6.238469 7.474498 39 H 8.777685 6.964126 9.657512 8.036333 9.329510 40 H 11.147356 10.200546 12.376772 11.527542 12.552389 41 H 11.190845 9.444743 12.118789 10.519544 11.815034 42 H 9.254185 8.431632 10.364915 9.635203 10.538979 43 H 2.931802 4.299625 4.260697 5.300772 5.285362 44 H 9.803765 8.154023 10.512463 8.986958 10.140265 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257840 3.317155 0.000000 34 H 9.859899 2.596397 1.778836 0.000000 35 H 8.288847 3.058563 4.272299 4.725597 0.000000 36 H 10.016863 2.494692 4.740900 4.534354 1.776170 37 H 9.103477 2.476312 4.895686 4.856780 1.774556 38 H 8.640432 4.034846 2.565180 3.477635 3.474083 39 H 10.479690 4.295667 4.508390 4.620576 3.509667 40 H 13.911361 4.513900 6.141290 4.680247 6.475789 41 H 12.960240 5.787042 6.573646 6.163897 5.544904 42 H 11.818240 4.753982 3.635544 2.542193 6.738450 43 H 6.625753 5.158461 4.667457 5.278370 5.935433 44 H 11.123653 6.907356 4.773286 5.187206 7.119066 45 H 4.584178 6.831614 6.000097 7.059221 6.641277 46 H 4.599205 5.581957 4.260983 5.806738 3.945562 47 H 2.674588 8.949795 7.729705 9.069259 8.158043 48 H 2.675619 8.054468 6.493977 8.154193 6.175057 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811595 0.000000 39 H 3.131714 4.675441 2.403590 0.000000 40 H 4.990415 6.194788 6.024040 4.948079 0.000000 41 H 4.508953 6.276574 4.742864 2.495744 4.297129 42 H 6.247720 7.042050 4.524321 5.262457 4.303724 43 H 6.831707 5.626778 6.640871 8.315177 9.350484 44 H 7.181750 8.308140 3.714360 4.576924 6.810704 45 H 7.950983 6.659819 7.492082 9.290215 11.199494 46 H 5.617944 5.090161 4.205246 5.936277 9.431945 47 H 9.705047 8.495837 8.823664 10.718791 13.287650 48 H 7.919661 7.341702 6.292746 8.001155 11.855537 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459960 7.592908 0.000000 44 H 5.556139 4.165024 9.356905 0.000000 45 H 11.634945 9.349070 2.297761 10.327138 0.000000 46 H 8.420658 7.811900 4.764488 7.317405 4.293871 47 H 13.172282 11.218668 4.718794 11.484613 2.456188 48 H 10.454777 9.996441 6.316750 8.892864 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7635300768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7213859943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000428 -0.000002732 -0.000001549 2 9 0.000000264 -0.000001821 -0.000000408 3 9 0.000000029 0.000001449 0.000000129 4 8 -0.000000308 0.000001209 0.000000526 5 7 0.000000433 -0.000001132 0.000002405 6 7 0.000000036 -0.000000315 -0.000001274 7 7 -0.000000338 0.000000286 0.000003371 8 7 -0.000000167 -0.000000634 0.000004038 9 7 -0.000000032 0.000001625 -0.000000179 10 6 0.000000106 0.000000244 -0.000000066 11 6 0.000000013 -0.000000411 -0.000001362 12 6 0.000000085 -0.000000892 0.000001254 13 6 -0.000000018 0.000000484 0.000000275 14 6 -0.000000068 0.000000912 -0.000002346 15 6 0.000000087 -0.000000844 -0.000001643 16 6 -0.000000045 -0.000000466 -0.000000309 17 6 -0.000000356 0.000001759 0.000000215 18 6 0.000000163 -0.000001111 -0.000001248 19 6 0.000000238 -0.000000245 -0.000000036 20 6 -0.000000104 0.000002215 0.000000333 21 6 0.000000363 -0.000001110 0.000003117 22 6 0.000000251 -0.000002522 -0.000001650 23 6 -0.000000543 0.000001097 -0.000000003 24 6 -0.000000019 -0.000000547 -0.000001075 25 6 0.000000077 0.000000812 0.000004195 26 6 0.000000128 -0.000001278 -0.000001263 27 6 -0.000000046 0.000000662 -0.000000492 28 6 0.000000252 -0.000000778 -0.000001113 29 6 -0.000000252 0.000001362 -0.000000273 30 6 -0.000000031 0.000000566 -0.000000575 31 6 -0.000000407 0.000001128 -0.000000142 32 1 0.000000049 -0.000001013 -0.000001779 33 1 0.000000138 -0.000001159 0.000001247 34 1 0.000000328 -0.000002083 0.000000773 35 1 -0.000000213 0.000001717 -0.000002153 36 1 -0.000000171 0.000001332 -0.000002420 37 1 -0.000000093 0.000000567 -0.000003432 38 1 -0.000000186 0.000001322 0.000001453 39 1 -0.000000357 0.000002604 0.000000490 40 1 0.000000093 -0.000001004 -0.000000388 41 1 -0.000000441 0.000003191 0.000000514 42 1 0.000000386 -0.000002390 0.000002728 43 1 0.000000402 -0.000003358 -0.000001651 44 1 -0.000000126 0.000001222 0.000004961 45 1 0.000000321 -0.000002276 -0.000001871 46 1 -0.000000196 0.000001355 -0.000000179 47 1 0.000000152 -0.000001337 -0.000001401 48 1 -0.000000307 0.000002337 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000074 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 102 120 162 163 201 DE= 2.14D-11 DEPred=-3.83D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00272 0.00317 0.00365 0.00440 0.00553 Eigenvalues --- 0.00735 0.01006 0.01141 0.01539 0.01727 Eigenvalues --- 0.01781 0.01883 0.01909 0.02064 0.02098 Eigenvalues --- 0.02143 0.02152 0.02185 0.02192 0.02197 Eigenvalues --- 0.02217 0.02224 0.02234 0.02263 0.02275 Eigenvalues --- 0.02283 0.02320 0.02362 0.02437 0.02501 Eigenvalues --- 0.02558 0.02800 0.03036 0.03944 0.04511 Eigenvalues --- 0.04999 0.05277 0.05586 0.05614 0.05649 Eigenvalues --- 0.05681 0.05958 0.06536 0.07117 0.07256 Eigenvalues --- 0.08130 0.08287 0.08725 0.09267 0.12457 Eigenvalues --- 0.13274 0.14626 0.15022 0.15496 0.15658 Eigenvalues --- 0.15892 0.15980 0.15992 0.16003 0.16014 Eigenvalues --- 0.16046 0.16061 0.16148 0.16476 0.16644 Eigenvalues --- 0.17710 0.19846 0.20636 0.21657 0.21862 Eigenvalues --- 0.22235 0.22620 0.22837 0.23167 0.23794 Eigenvalues --- 0.24235 0.24354 0.24467 0.24971 0.25097 Eigenvalues --- 0.25231 0.25510 0.25968 0.26678 0.27343 Eigenvalues --- 0.28322 0.29656 0.29872 0.31771 0.32406 Eigenvalues --- 0.32682 0.33362 0.33727 0.34368 0.34524 Eigenvalues --- 0.34644 0.34702 0.34839 0.35147 0.35389 Eigenvalues --- 0.35502 0.35547 0.35561 0.35620 0.35669 Eigenvalues --- 0.35719 0.35827 0.36064 0.36149 0.36705 Eigenvalues --- 0.37341 0.39351 0.41796 0.42146 0.42834 Eigenvalues --- 0.43273 0.43820 0.44998 0.45937 0.46330 Eigenvalues --- 0.46687 0.47247 0.47381 0.47825 0.47938 Eigenvalues --- 0.48968 0.49437 0.50175 0.51106 0.51761 Eigenvalues --- 0.53379 0.53763 0.55287 0.55924 0.61593 Eigenvalues --- 0.64814 0.69824 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.60196579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72226285D-03 Quartic linear search produced a step of -0.75399. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -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 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.805684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710371 2.595252 2 9 0 -3.549831 -0.978233 1.772333 3 9 0 -6.993190 -0.951990 -1.392017 4 8 0 -0.814880 0.230075 -1.271356 5 7 0 -2.110081 2.017348 0.699216 6 7 0 1.553243 -1.056720 0.251094 7 7 0 -1.842792 2.724429 -0.423212 8 7 0 -3.649889 3.570808 0.627716 9 7 0 8.624519 1.004079 -1.666998 10 6 0 -1.512280 -0.225111 -0.138769 11 6 0 -0.879979 -1.585533 0.283934 12 6 0 -1.358415 0.815100 0.998545 13 6 0 -2.998292 -0.432526 -0.467525 14 6 0 -0.817012 -2.562815 -0.894330 15 6 0 0.486856 -1.414917 0.895940 16 6 0 -3.943198 -0.794312 0.490858 17 6 0 -3.470598 -0.256791 -1.768116 18 6 0 2.655279 -0.988004 1.077175 19 6 0 -5.286951 -0.974737 0.214118 20 6 0 -4.810340 -0.427865 -2.099003 21 6 0 -3.193753 2.528170 1.301865 22 6 0 2.412471 -1.306169 2.384749 23 6 0 -5.696820 -0.783854 -1.096130 24 6 0 3.949623 -0.574726 0.501325 25 6 0 -2.793014 3.643549 -0.419587 26 6 0 5.148114 -0.723189 1.210012 27 6 0 3.983961 -0.018680 -0.783103 28 6 0 6.352225 -0.316861 0.657968 29 6 0 5.182995 0.389117 -1.346110 30 6 0 6.372903 0.242801 -0.624782 31 6 0 7.618176 0.663652 -1.201706 32 1 0 -1.534008 -2.002961 1.054644 33 1 0 -0.303008 1.077053 1.095192 34 1 0 -1.721723 0.427242 1.949153 35 1 0 -0.154826 -2.176472 -1.669793 36 1 0 -1.811709 -2.712830 -1.320742 37 1 0 -0.436269 -3.529586 -0.556724 38 1 0 -1.005250 1.178538 -1.369907 39 1 0 -2.756054 0.014961 -2.535251 40 1 0 -5.984594 -1.252064 0.993866 41 1 0 -5.164905 -0.289053 -3.112962 42 1 0 -3.601826 2.117733 2.214104 43 1 0 3.096828 -1.312818 3.220007 44 1 0 -2.862527 4.390556 -1.196928 45 1 0 5.149733 -1.171053 2.197609 46 1 0 3.056665 0.090840 -1.332832 47 1 0 7.276210 -0.436429 1.212067 48 1 0 5.201952 0.821438 -2.340082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603206 4.266616 6.291530 0.000000 5 N 5.071088 3.492558 6.085636 2.958892 0.000000 6 N 2.560267 5.325570 8.703579 3.095433 4.803192 7 N 5.961708 4.630778 6.401659 2.828029 1.353237 8 N 7.154740 4.691901 5.976009 4.775379 2.188461 9 N 9.349831 12.805209 15.742130 9.479339 11.038901 10 C 3.851545 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661434 2.935489 6.370877 2.406270 1.449137 13 C 5.012202 2.370434 4.133248 2.419188 2.855185 14 C 3.922252 4.134041 6.402158 2.818225 5.018895 15 C 1.745966 4.153746 7.835824 3.016238 4.308506 16 C 5.231404 1.353049 3.587831 3.733784 3.362910 17 C 6.247539 3.614075 3.610181 2.745295 3.620834 18 C 2.535068 6.243936 9.959476 4.363637 5.646561 19 C 6.538402 2.333588 2.343382 4.863910 4.390944 20 C 7.394978 4.108410 2.353587 4.132987 4.593527 21 C 5.937451 3.555699 5.814141 4.190673 1.341070 22 C 1.716225 6.002636 10.141788 5.113017 5.860056 23 C 7.493173 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617093 11.111806 5.146902 6.593787 25 C 7.096649 5.170895 6.301276 4.036128 2.088695 26 C 4.708263 8.719834 12.419105 6.528645 7.775144 27 C 4.968182 8.013054 11.033571 4.830026 6.593939 28 C 6.082093 9.986488 13.516876 7.442367 8.778432 29 C 6.286811 9.373185 12.249904 6.000449 7.747481 30 C 6.761080 10.280941 13.441303 7.216818 8.767156 31 C 8.192485 11.673264 14.701651 8.444482 10.004249 32 H 2.777002 2.372486 6.073991 3.303615 4.076895 33 H 3.338466 3.901869 7.420361 2.565138 2.075203 34 H 3.336940 2.312705 6.391718 3.351554 2.059514 35 H 4.386440 4.980971 6.952679 2.527033 5.198399 36 H 4.789846 3.949305 5.472968 3.107539 5.152071 37 H 3.830201 4.650611 7.094712 3.845660 5.928533 38 H 5.213141 4.582601 6.355711 0.972386 2.491089 39 H 6.453404 4.491302 4.493918 2.326340 3.858576 40 H 6.945154 2.570810 2.607633 5.835572 5.078160 41 H 8.347634 5.191295 2.596876 4.752233 5.402234 42 H 5.814337 3.127758 5.824831 4.845488 2.128442 43 H 2.453393 6.810711 11.099974 6.152587 6.675050 44 H 8.044199 6.173556 6.755978 4.637671 3.129482 45 H 4.442694 8.712087 12.664280 7.040845 8.069448 46 H 4.894763 7.377721 10.103989 3.874536 5.876727 47 H 6.784173 10.854060 14.514228 8.489839 9.715271 48 H 7.107569 9.835878 12.359828 6.139557 8.008331 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973410 2.255306 0.000000 9 N 7.611105 10.680412 12.748133 0.000000 10 C 3.200156 2.981599 4.423333 10.324780 0.000000 11 C 2.490239 4.472452 5.863313 10.042296 1.558599 12 C 3.541207 2.429310 3.603095 10.334399 1.548933 13 C 4.650000 3.362069 4.201287 11.772523 1.536012 14 C 3.032891 5.406397 6.925543 10.122365 2.553259 15 C 1.296654 4.929666 6.483985 8.868018 2.546136 16 C 5.507923 4.198663 4.377104 12.877813 2.574837 17 C 5.473214 3.653244 4.519145 12.161080 2.547702 18 C 1.378992 6.022122 7.793582 6.865181 4.407843 19 C 6.840785 5.094335 4.849022 14.176859 3.864533 20 C 6.812752 4.642367 4.977050 13.517859 3.841982 21 C 6.040656 2.199887 1.322737 12.280414 3.533176 22 C 2.313652 6.499047 7.976483 7.768104 4.789624 23 C 7.379220 5.254941 5.111229 14.443800 4.328870 24 C 2.457148 6.729879 8.657599 5.389703 5.510385 25 C 6.436792 1.322013 1.355127 11.784858 4.084809 26 C 3.735488 7.964060 9.807260 4.831774 6.813820 27 C 2.838219 6.450211 8.552807 4.833434 5.537730 28 C 4.872696 8.807763 10.731131 3.509084 7.905292 29 C 4.220972 7.461039 9.593695 3.510731 6.830934 30 C 5.068042 8.584681 10.634884 2.595290 7.913992 31 C 6.469445 9.714050 11.779967 1.159790 9.234986 32 H 3.327489 4.962623 5.977134 10.938249 2.141368 33 H 2.951467 2.718516 4.199876 9.345360 2.163476 34 H 3.976299 3.304518 3.917401 10.975154 2.197464 35 H 2.803774 5.331231 7.108111 9.337709 2.827460 36 H 4.066481 5.510926 6.830776 11.083779 2.770463 37 H 3.275025 6.411617 7.883264 10.192385 3.500292 38 H 3.764294 1.996869 4.087489 9.635930 1.934687 39 H 5.242352 3.554711 4.842246 11.456424 2.710671 40 H 7.576862 5.913977 5.370755 15.019872 4.726424 41 H 7.552463 5.229939 5.584485 13.925200 4.710794 42 H 6.364377 3.227649 2.151829 12.875818 3.923153 43 H 3.355993 7.346580 8.722842 7.733447 5.805890 44 H 7.160210 2.101066 2.149709 11.985049 4.924150 45 H 4.091056 8.422523 10.118457 5.633873 7.122913 46 H 2.466981 5.636300 7.805882 5.652138 4.732956 47 H 5.836145 9.788838 11.652427 3.490275 8.894210 48 H 4.853324 7.544811 9.732520 3.492902 7.142966 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849596 4.491617 17 C 3.561990 3.642071 1.394810 3.622537 4.909165 18 C 3.672101 4.400808 5.887064 4.292280 2.217467 19 C 4.449646 4.387737 2.448794 4.871448 5.830566 20 C 4.739865 4.801619 2.438290 4.685714 6.164758 21 C 4.828280 2.528849 3.454659 6.032437 5.409214 22 C 3.915571 4.543229 6.178598 4.770857 2.436467 23 C 5.074370 5.076030 2.792961 5.197880 6.527208 24 C 4.939033 5.509457 7.016582 5.349875 3.585024 25 C 5.612303 3.474089 4.081522 6.530614 6.170595 26 C 6.159478 6.689243 8.322413 6.587504 4.722759 27 C 5.220298 5.693017 7.001623 5.434551 4.122913 28 C 7.352157 7.800725 9.418720 7.671499 5.972011 29 C 6.581485 6.961962 8.269248 6.702096 5.507726 30 C 7.534778 7.920606 9.396814 7.722631 6.301284 31 C 8.915413 9.243551 10.698132 9.036425 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179837 2.621736 34 H 2.744585 1.089074 2.865163 4.224256 3.062781 35 H 2.166127 4.185470 3.545716 1.090457 2.752219 36 H 2.171153 4.246276 2.708458 1.092591 3.446979 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422060 2.716991 3.776153 3.753193 39 H 3.745536 3.883468 2.129417 3.619038 4.932959 40 H 5.164523 5.067022 3.424223 5.655727 6.474239 41 H 5.619640 5.710780 3.422446 5.384839 7.020062 42 H 4.984795 2.864844 3.749561 6.270971 5.561879 43 H 4.950746 5.414067 7.177973 5.814499 3.496236 44 H 6.468159 4.457167 4.879814 7.254314 7.021537 45 H 6.339667 6.909310 8.604573 6.862881 4.847292 46 H 4.573984 5.045078 6.138826 4.715882 3.720033 47 H 8.288865 8.727466 10.410881 8.628944 6.866782 48 H 7.047613 7.361039 8.504287 7.054878 6.140460 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793875 0.000000 19 C 1.383767 2.782775 7.988997 0.000000 20 C 2.755649 1.390561 8.132486 2.424203 0.000000 21 C 3.501184 4.154207 6.828261 4.223154 4.787212 22 C 6.651568 7.277224 1.367455 8.006409 8.546604 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895883 7.766024 1.475713 9.249693 9.138940 25 C 4.674018 4.182141 7.305852 5.286764 4.844219 26 C 9.119989 9.130662 2.510378 10.485498 10.497981 27 C 8.066254 7.523125 2.483067 9.373277 8.901615 28 C 10.307843 10.118169 3.780685 11.666201 11.498524 29 C 9.384155 8.687920 3.762728 10.673059 10.054901 30 C 10.427954 9.922264 4.269926 11.753228 11.299914 31 C 11.775220 11.141317 5.705402 13.085534 12.508579 32 H 2.753704 3.842847 4.310542 3.980994 4.812564 33 H 4.137417 4.473399 3.607804 5.461303 5.725705 34 H 2.924683 4.164680 4.682031 4.205561 5.163170 35 H 4.574992 3.832648 4.105482 5.597500 4.991559 36 H 3.392028 2.997363 5.355280 4.177807 3.849485 37 H 4.569213 4.624480 4.322839 5.536296 5.579587 38 H 3.998265 2.880396 4.907300 5.047642 4.194141 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638283 7.077399 4.050057 5.152035 43 H 7.568294 8.314304 2.211831 8.912767 9.570700 44 H 5.558717 4.721636 8.034092 6.054358 5.274931 45 H 9.259392 9.532732 2.740653 10.625308 10.872730 46 H 7.287485 6.550992 2.670796 8.552453 7.921227 47 H 11.248260 11.153818 4.655688 12.614226 12.531877 48 H 9.708689 8.758016 4.630040 10.943824 10.092812 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794291 8.840245 0.000000 24 C 7.829218 2.538727 9.780055 0.000000 25 C 2.089990 7.711101 5.337762 8.006565 0.000000 26 C 8.953576 3.033746 11.087587 1.400235 9.207905 27 C 7.896399 3.763310 9.716018 1.400044 7.711774 28 C 9.981709 4.413861 12.185009 2.421472 10.024040 29 C 9.041971 4.946626 10.945718 2.421407 8.664092 30 C 10.022764 5.209761 12.122476 2.794415 9.778611 31 C 11.253538 6.621346 13.393862 4.229914 10.857457 32 H 4.831876 4.222486 4.841597 5.693525 5.970053 33 H 3.241121 3.836213 6.112126 4.600644 3.883502 34 H 2.645704 4.504000 5.151883 5.938377 4.135604 35 H 6.340307 4.877269 5.743011 4.911807 6.511198 36 H 6.021312 5.792500 4.343442 6.409709 6.494505 37 H 6.910462 4.659525 5.958473 5.393210 7.551617 38 H 3.708021 5.652613 5.092815 5.579088 3.189904 39 H 4.607739 7.257095 3.370056 7.384757 4.200482 40 H 4.708908 8.511649 2.161045 9.969456 6.012575 41 H 5.595791 9.416792 2.143682 9.809144 5.324049 42 H 1.080353 6.922715 4.875024 8.198008 3.149385 43 H 7.616027 1.079835 9.810051 2.943343 8.514837 44 H 3.134033 8.550245 5.900670 8.599040 1.080329 45 H 9.170626 2.746977 11.342238 2.161770 9.649733 46 H 7.207631 4.023311 8.800263 2.145806 6.904673 47 H 10.881959 5.078148 13.181350 3.404476 10.986254 48 H 9.309381 5.884892 11.086371 3.404585 8.693221 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805344 6.145134 8.074215 7.523549 8.389468 33 H 5.741845 4.806946 6.813684 6.043959 6.944212 34 H 7.004605 6.341838 8.210328 7.650839 8.496007 35 H 6.206970 4.750984 7.156699 5.931218 7.039615 36 H 7.668281 6.413837 8.735318 7.651706 8.729720 37 H 6.494810 5.649438 7.607939 6.896049 7.784624 38 H 6.938043 5.164291 7.776949 6.238440 7.474488 39 H 8.777684 6.964120 9.657510 8.036327 9.329505 40 H 11.147359 10.200536 12.376774 11.527532 12.552385 41 H 11.190842 9.444739 12.118786 10.519539 11.815030 42 H 9.254215 8.431588 10.364938 9.635161 10.538969 43 H 2.931811 4.299615 4.260702 5.300764 5.285359 44 H 9.803781 8.153957 10.512472 8.986890 10.140236 45 H 1.084404 3.401711 2.132165 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257832 3.317151 0.000000 34 H 9.859894 2.596396 1.778836 0.000000 35 H 8.288846 3.058563 4.272297 4.725597 0.000000 36 H 10.016863 2.494693 4.740900 4.534354 1.776170 37 H 9.103479 2.476312 4.895683 4.856779 1.774557 38 H 8.640421 4.034845 2.565181 3.477634 3.474082 39 H 10.479685 4.295667 4.508391 4.620573 3.509670 40 H 13.911357 4.513896 6.141292 4.680246 6.475786 41 H 12.960235 5.787041 6.573648 6.163894 5.544906 42 H 11.818230 4.753981 3.635544 2.542193 6.738447 43 H 6.625750 5.158462 4.667462 5.278382 5.935427 44 H 11.123622 6.907359 4.773285 5.187207 7.119066 45 H 4.584179 6.831606 6.000141 7.059263 6.641236 46 H 4.599205 5.581964 4.260906 5.806685 3.945620 47 H 2.674587 8.949790 7.729737 9.069290 8.158012 48 H 2.675619 8.054474 6.493922 8.154153 6.175097 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131719 4.675445 2.403591 0.000000 40 H 4.990412 6.194784 6.024044 4.948079 0.000000 41 H 4.508954 6.276576 4.742867 2.495744 4.297129 42 H 6.247719 7.042049 4.524316 5.262447 4.303730 43 H 6.831704 5.626769 6.640874 8.315180 9.350487 44 H 7.181758 8.308143 3.714358 4.576928 6.810730 45 H 7.950947 6.659764 7.492101 9.290214 11.199500 46 H 5.617987 5.090227 4.205190 5.936268 9.431928 47 H 9.705019 8.495797 8.823678 10.718790 13.287655 48 H 7.919694 7.341751 6.292704 8.001147 11.855523 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459963 7.592923 0.000000 44 H 5.556156 4.165025 9.356906 0.000000 45 H 11.634941 9.349127 2.297785 10.327182 0.000000 46 H 8.420653 7.811822 4.764473 7.317299 4.293870 47 H 13.172279 11.218712 4.718804 11.484643 2.456190 48 H 10.454772 9.996374 6.316738 8.892762 4.956147 46 47 48 46 H 0.000000 47 H 4.955712 0.000000 48 H 2.480037 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628129 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634073953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212633254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 0.000001 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2334 2226. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000345 -0.000002623 -0.000001701 2 9 0.000000281 -0.000001801 -0.000000364 3 9 -0.000000181 0.000001459 0.000000097 4 8 -0.000000141 0.000001307 0.000000486 5 7 0.000000093 -0.000000646 0.000002294 6 7 -0.000000020 -0.000000252 -0.000001166 7 7 0.000000008 0.000000391 0.000003191 8 7 0.000000050 -0.000000656 0.000004288 9 7 -0.000000216 0.000001600 -0.000000070 10 6 -0.000000043 0.000000208 0.000000075 11 6 0.000000061 -0.000000356 -0.000001441 12 6 0.000000145 -0.000001035 0.000001141 13 6 -0.000000036 0.000000441 0.000000118 14 6 -0.000000167 0.000000942 -0.000002394 15 6 0.000000110 -0.000000938 -0.000001487 16 6 0.000000102 -0.000000482 -0.000000229 17 6 -0.000000276 0.000001822 0.000000261 18 6 0.000000262 -0.000001110 -0.000001237 19 6 -0.000000046 -0.000000215 -0.000000213 20 6 -0.000000266 0.000002157 0.000000324 21 6 0.000000194 -0.000001295 0.000003150 22 6 0.000000323 -0.000002547 -0.000001668 23 6 -0.000000167 0.000001103 0.000000107 24 6 0.000000015 -0.000000605 -0.000001071 25 6 0.000000068 0.000000309 0.000004196 26 6 0.000000106 -0.000001203 -0.000001326 27 6 -0.000000092 0.000000625 -0.000000454 28 6 0.000000119 -0.000000730 -0.000001145 29 6 -0.000000187 0.000001322 -0.000000219 30 6 -0.000000080 0.000000550 -0.000000522 31 6 -0.000000160 0.000001177 -0.000000289 32 1 0.000000119 -0.000001118 -0.000001728 33 1 0.000000153 -0.000001140 0.000001222 34 1 0.000000287 -0.000002016 0.000000774 35 1 -0.000000241 0.000001678 -0.000002110 36 1 -0.000000196 0.000001334 -0.000002425 37 1 -0.000000088 0.000000537 -0.000003459 38 1 -0.000000175 0.000001394 0.000001428 39 1 -0.000000376 0.000002593 0.000000487 40 1 0.000000143 -0.000001004 -0.000000352 41 1 -0.000000425 0.000003198 0.000000523 42 1 0.000000301 -0.000002280 0.000002770 43 1 0.000000443 -0.000003354 -0.000001665 44 1 -0.000000144 0.000001224 0.000004991 45 1 0.000000309 -0.000002276 -0.000001802 46 1 -0.000000178 0.000001305 -0.000000246 47 1 0.000000170 -0.000001296 -0.000001346 48 1 -0.000000308 0.000002301 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000041 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 120 162 163 202 DE= -3.73D-11 DEPred=-1.81D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00273 0.00308 0.00331 0.00445 0.00544 Eigenvalues --- 0.00716 0.01004 0.01142 0.01540 0.01710 Eigenvalues --- 0.01783 0.01881 0.01887 0.02061 0.02098 Eigenvalues --- 0.02145 0.02152 0.02184 0.02192 0.02197 Eigenvalues --- 0.02217 0.02223 0.02233 0.02263 0.02274 Eigenvalues --- 0.02283 0.02317 0.02346 0.02425 0.02502 Eigenvalues --- 0.02553 0.02795 0.02999 0.03942 0.04472 Eigenvalues --- 0.04997 0.05279 0.05581 0.05616 0.05643 Eigenvalues --- 0.05681 0.05954 0.06542 0.07094 0.07264 Eigenvalues --- 0.08126 0.08288 0.08676 0.09265 0.12453 Eigenvalues --- 0.13235 0.14680 0.15034 0.15504 0.15669 Eigenvalues --- 0.15888 0.15977 0.15993 0.16003 0.16014 Eigenvalues --- 0.16046 0.16060 0.16153 0.16489 0.16575 Eigenvalues --- 0.17691 0.19898 0.20475 0.21670 0.21861 Eigenvalues --- 0.22276 0.22642 0.22872 0.23175 0.23781 Eigenvalues --- 0.24222 0.24345 0.24464 0.24971 0.25097 Eigenvalues --- 0.25229 0.25508 0.25979 0.26641 0.27346 Eigenvalues --- 0.28412 0.29619 0.29905 0.31748 0.32402 Eigenvalues --- 0.32644 0.33420 0.33734 0.34372 0.34525 Eigenvalues --- 0.34639 0.34711 0.34840 0.35139 0.35382 Eigenvalues --- 0.35502 0.35550 0.35553 0.35609 0.35667 Eigenvalues --- 0.35721 0.35818 0.36063 0.36143 0.36727 Eigenvalues --- 0.37323 0.39346 0.41784 0.42139 0.42823 Eigenvalues --- 0.43286 0.43816 0.45013 0.45957 0.46332 Eigenvalues --- 0.46685 0.47246 0.47382 0.47850 0.47949 Eigenvalues --- 0.48978 0.49472 0.50350 0.51099 0.51836 Eigenvalues --- 0.53434 0.53840 0.55389 0.55905 0.61577 Eigenvalues --- 0.64887 0.69599 1.28280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.21084792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72913351D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 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0.00000 0.00000 0.00000 -3.13019 D102 0.02509 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00970 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.587021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710339 2.595249 2 9 0 -3.549835 -0.978257 1.772321 3 9 0 -6.993185 -0.951981 -1.392039 4 8 0 -0.814878 0.230103 -1.271342 5 7 0 -2.110102 2.017342 0.699247 6 7 0 1.553250 -1.056723 0.251086 7 7 0 -1.842818 2.724437 -0.423173 8 7 0 -3.649923 3.570789 0.627762 9 7 0 8.624538 1.004029 -1.667016 10 6 0 -1.512281 -0.225102 -0.138764 11 6 0 -0.879973 -1.585525 0.283924 12 6 0 -1.358427 0.815097 0.998562 13 6 0 -2.998291 -0.432520 -0.467529 14 6 0 -0.817002 -2.562794 -0.894351 15 6 0 0.486860 -1.414908 0.895933 16 6 0 -3.943199 -0.794321 0.490847 17 6 0 -3.470593 -0.256770 -1.768119 18 6 0 2.655284 -0.987996 1.077171 19 6 0 -5.286951 -0.974745 0.214101 20 6 0 -4.810333 -0.427843 -2.099012 21 6 0 -3.193779 2.528147 1.301901 22 6 0 2.412469 -1.306142 2.384749 23 6 0 -5.696816 -0.783847 -1.096146 24 6 0 3.949631 -0.574731 0.501319 25 6 0 -2.793049 3.643548 -0.419540 26 6 0 5.148110 -0.723113 1.210043 27 6 0 3.983985 -0.018776 -0.783149 28 6 0 6.352224 -0.316798 0.657996 29 6 0 5.183022 0.389006 -1.346159 30 6 0 6.372918 0.242772 -0.624794 31 6 0 7.618193 0.663610 -1.201721 32 1 0 -1.534000 -2.002967 1.054629 33 1 0 -0.303021 1.077057 1.095214 34 1 0 -1.721733 0.427225 1.949165 35 1 0 -0.154817 -2.176439 -1.669811 36 1 0 -1.811698 -2.712808 -1.320766 37 1 0 -0.436254 -3.529567 -0.556757 38 1 0 -1.005257 1.178565 -1.369885 39 1 0 -2.756048 0.014995 -2.535248 40 1 0 -5.984594 -1.252084 0.993843 41 1 0 -5.164896 -0.289019 -3.112971 42 1 0 -3.601849 2.117698 2.214136 43 1 0 3.096822 -1.312784 3.220009 44 1 0 -2.862568 4.390563 -1.196872 45 1 0 5.149719 -1.170902 2.197674 46 1 0 3.056699 0.090683 -1.332906 47 1 0 7.276199 -0.436303 1.212125 48 1 0 5.201990 0.821256 -2.340162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603188 4.266616 6.291531 0.000000 5 N 5.071057 3.492554 6.085627 2.958893 0.000000 6 N 2.560267 5.325579 8.703585 3.095439 4.803215 7 N 5.961679 4.630772 6.401643 2.828030 1.353237 8 N 7.154708 4.691893 5.975989 4.775381 2.188460 9 N 9.349832 12.805228 15.742136 9.479351 11.038953 10 C 3.851530 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370368 2.391568 3.829668 12 C 3.661406 2.935489 6.370874 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855182 14 C 3.922266 4.134039 6.402160 2.818226 5.018895 15 C 1.745966 4.153749 7.835828 3.016234 4.308508 16 C 5.231398 1.353049 3.587831 3.733784 3.362904 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243944 9.959480 4.363634 5.646573 19 C 6.538400 2.333588 2.343382 4.863911 4.390936 20 C 7.394973 4.108410 2.353587 4.132988 4.593521 21 C 5.937419 3.555692 5.814128 4.190675 1.341071 22 C 1.716224 6.002637 10.141789 5.113005 5.860043 23 C 7.493170 3.588235 1.340296 4.989199 4.892301 24 C 3.982659 7.617105 11.111811 5.146906 6.593814 25 C 7.096618 5.170886 6.301252 4.036129 2.088695 26 C 4.708262 8.719834 12.419109 6.528639 7.775130 27 C 4.968185 8.013082 11.033580 4.830048 6.594026 28 C 6.082093 9.986492 13.516880 7.442365 8.778432 29 C 6.286814 9.373213 12.249913 6.000471 7.747569 30 C 6.761082 10.280958 13.441310 7.216828 8.767201 31 C 8.192486 11.673282 14.701657 8.444493 10.004299 32 H 2.777004 2.372489 6.073999 3.303616 4.076895 33 H 3.338434 3.901870 7.420358 2.565135 2.075203 34 H 3.336910 2.312707 6.391718 3.351554 2.059514 35 H 4.386452 4.980970 6.952678 2.527034 5.198401 36 H 4.789857 3.949300 5.472969 3.107542 5.152068 37 H 3.830227 4.650610 7.094715 3.845660 5.928533 38 H 5.213120 4.582599 6.355706 0.972386 2.491091 39 H 6.453395 4.491303 4.493918 2.326342 3.858575 40 H 6.945153 2.570809 2.607633 5.835572 5.078151 41 H 8.347630 5.191295 2.596876 4.752235 5.402228 42 H 5.814306 3.127754 5.824825 4.845491 2.128443 43 H 2.453392 6.810709 11.099973 6.152572 6.675031 44 H 8.044170 6.173547 6.755950 4.637673 3.129481 45 H 4.442692 8.712077 12.664284 7.040832 8.069398 46 H 4.894769 7.377762 10.104000 3.874576 5.876861 47 H 6.784171 10.854057 14.514231 8.489831 9.715249 48 H 7.107572 9.835915 12.359838 6.139589 8.008453 6 7 8 9 10 6 N 0.000000 7 N 5.126897 0.000000 8 N 6.973433 2.255307 0.000000 9 N 7.611105 10.680472 12.748202 0.000000 10 C 3.200166 2.981597 4.423332 10.324796 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541227 2.429310 3.603094 10.334437 1.548933 13 C 4.650007 3.362063 4.201282 11.772535 1.536012 14 C 3.032882 5.406396 6.925541 10.122347 2.553259 15 C 1.296654 4.929667 6.483986 8.868019 2.546135 16 C 5.507930 4.198654 4.377093 12.877828 2.574836 17 C 5.473219 3.653235 4.519138 12.161087 2.547703 18 C 1.378991 6.022135 7.793595 6.865182 4.407846 19 C 6.840792 5.094322 4.849006 14.176871 3.864532 20 C 6.812757 4.642355 4.977038 13.517864 3.841982 21 C 6.040678 2.199888 1.322737 12.280473 3.533176 22 C 2.313651 6.499035 7.976469 7.768107 4.789616 23 C 7.379225 5.254927 5.111212 14.443807 4.328869 24 C 2.457148 6.729908 8.657630 5.389704 5.510393 25 C 6.436816 1.322013 1.355127 11.784928 4.084807 26 C 3.735493 7.964049 9.807244 4.831774 6.813818 27 C 2.838212 6.450305 8.552907 4.833433 5.537757 28 C 4.872701 8.807766 10.731132 3.509084 7.905294 29 C 4.220968 7.461137 9.593802 3.510731 6.830960 30 C 5.068042 8.584732 10.634940 2.595290 7.914007 31 C 6.469445 9.714107 11.780032 1.159790 9.235001 32 H 3.327488 4.962622 5.977131 10.938248 2.141369 33 H 2.951493 2.718517 4.199877 9.345403 2.163476 34 H 3.976316 3.304517 3.917399 10.975190 2.197464 35 H 2.803766 5.331232 7.108111 9.337690 2.827460 36 H 4.066475 5.510923 6.830770 11.083763 2.770462 37 H 3.275011 6.411617 7.883261 10.192356 3.500292 38 H 3.764308 1.996870 4.087492 9.635959 1.934687 39 H 5.242356 3.554705 4.842243 11.456428 2.710671 40 H 7.576870 5.913964 5.370736 15.019886 4.726423 41 H 7.552466 5.229926 5.584473 13.925202 4.710794 42 H 6.364398 3.227650 2.151829 12.875874 3.923155 43 H 3.355992 7.346562 8.722821 7.733452 5.805880 44 H 7.160234 2.101066 2.149709 11.985126 4.924148 45 H 4.091067 8.422475 10.118397 5.633872 7.122902 46 H 2.466968 5.636448 7.806033 5.652137 4.732999 47 H 5.836151 9.788817 11.652399 3.490276 8.894205 48 H 4.853316 7.544950 9.732671 3.492902 7.143001 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909784 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494557 0.000000 16 C 3.170516 3.086916 1.393641 3.849595 4.491620 17 C 3.561992 3.642070 1.394810 3.622536 4.909165 18 C 3.672101 4.400817 5.887067 4.292279 2.217468 19 C 4.449649 4.387735 2.448794 4.871448 5.830569 20 C 4.739867 4.801617 2.438290 4.685714 6.164759 21 C 4.828279 2.528849 3.454656 6.032435 5.409215 22 C 3.915571 4.543217 6.178594 4.770865 2.436467 23 C 5.074372 5.076027 2.792961 5.197880 6.527210 24 C 4.939033 5.509478 7.016588 5.349868 3.585025 25 C 5.612301 3.474088 4.081514 6.530612 6.170596 26 C 6.159484 6.689233 8.322412 6.587523 4.722764 27 C 5.220291 5.693084 7.001641 5.434507 4.122910 28 C 7.352162 7.800725 9.418722 7.671511 5.972014 29 C 6.581479 6.962027 8.269267 6.702055 5.507723 30 C 7.534778 7.920640 9.396824 7.722617 6.301285 31 C 8.915413 9.243587 10.698143 9.036408 7.718568 32 H 1.093615 2.824084 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062783 35 H 2.166128 4.185472 3.545713 1.090457 2.752220 36 H 2.171153 4.246274 2.708455 1.092591 3.446979 37 H 2.164008 4.705903 4.020409 1.092515 2.726578 38 H 3.223503 2.422061 2.716988 3.776154 3.753191 39 H 3.745538 3.883468 2.129417 3.619038 4.932959 40 H 5.164526 5.067019 3.424223 5.655727 6.474243 41 H 5.619642 5.710778 3.422445 5.384840 7.020063 42 H 4.984796 2.864844 3.749562 6.270970 5.561880 43 H 4.950746 5.414051 7.177966 5.814508 3.496235 44 H 6.468158 4.457166 4.879805 7.254311 7.021538 45 H 6.339680 6.909271 8.604568 6.862926 4.847301 46 H 4.573970 5.045182 6.138854 4.715806 3.720027 47 H 8.288873 8.727449 10.410878 8.628969 6.866787 48 H 7.047603 7.361127 8.504312 7.054816 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793875 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501176 4.154204 6.828272 4.223142 4.787205 22 C 6.651566 7.277219 1.367456 8.006410 8.546601 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249700 9.138943 25 C 4.674006 4.182130 7.305865 5.286746 4.844202 26 C 9.119990 9.130662 2.510379 10.485500 10.497982 27 C 8.066275 7.523134 2.483068 9.373294 8.901622 28 C 10.307847 10.118171 3.780685 11.666204 11.498527 29 C 9.384176 8.687931 3.762728 10.673076 10.054909 30 C 10.427967 9.922270 4.269927 11.753239 11.299918 31 C 11.775234 11.141324 5.705403 13.085545 12.508584 32 H 2.753709 3.842852 4.310542 3.981001 4.812570 33 H 4.137416 4.473397 3.607816 5.461301 5.725703 34 H 2.924684 4.164681 4.682040 4.205562 5.163171 35 H 4.574990 3.832645 4.105481 5.597498 4.991556 36 H 3.392024 2.997362 5.355279 4.177805 3.849486 37 H 4.569213 4.624480 4.322837 5.536298 5.579589 38 H 3.998263 2.880392 4.907303 5.047639 4.194136 39 H 3.349862 1.083013 6.583166 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838669 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638284 7.077410 4.050051 5.152034 43 H 7.568291 8.314297 2.211832 8.912766 9.570696 44 H 5.558704 4.721623 8.034106 6.054338 5.274911 45 H 9.259386 9.532730 2.740655 10.625306 10.872732 46 H 7.287516 6.551006 2.670796 8.552477 7.921237 47 H 11.248258 11.153817 4.655688 12.614226 12.531878 48 H 9.708718 8.758030 4.630040 10.943846 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 4.794281 8.840245 0.000000 24 C 7.829246 2.538728 9.780060 0.000000 25 C 2.089990 7.711088 5.337742 8.006597 0.000000 26 C 8.953561 3.033742 11.087589 1.400236 9.207892 27 C 7.896490 3.763316 9.716029 1.400044 7.711875 28 C 9.981708 4.413858 12.185012 2.421472 10.024043 29 C 9.042065 4.946631 10.945728 2.421408 8.664200 30 C 10.022814 5.209764 12.122483 2.794416 9.778668 31 C 11.253593 6.621348 13.393870 4.229915 10.857522 32 H 4.831874 4.222487 4.841604 5.693525 5.970051 33 H 3.241121 3.836199 6.112123 4.600671 3.883502 34 H 2.645703 4.503989 5.151884 5.938396 4.135603 35 H 6.340307 4.877276 5.743009 4.911799 6.511197 36 H 6.021307 5.792507 4.343441 6.409702 6.494499 37 H 6.910460 4.659539 5.958475 5.393197 7.551615 38 H 3.708023 5.652600 5.092811 5.579101 3.189905 39 H 4.607739 7.257089 3.370056 7.384758 4.200475 40 H 4.708895 8.511652 2.161045 9.969465 6.012556 41 H 5.595785 9.416789 2.143682 9.809145 5.324031 42 H 1.080353 6.922702 4.875020 8.198035 3.149384 43 H 7.616007 1.079835 9.810048 2.943346 8.514818 44 H 3.134032 8.550232 5.900647 8.599073 1.080329 45 H 9.170569 2.746967 11.342239 2.161771 9.649679 46 H 7.207768 4.023320 8.800278 2.145806 6.904828 47 H 10.881933 5.078143 13.181351 3.404476 10.986230 48 H 9.309514 5.884899 11.086384 3.404585 8.693375 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741832 4.807029 6.813683 6.044037 6.944251 34 H 7.004593 6.341899 8.210327 7.650900 8.496038 35 H 6.206992 4.750933 7.156712 5.931171 7.039600 36 H 7.668299 6.413797 8.735330 7.651667 8.729706 37 H 6.494836 5.649374 7.607953 6.895987 7.784600 38 H 6.938036 5.164342 7.776949 6.238491 7.474512 39 H 8.777684 6.964125 9.657511 8.036333 9.329509 40 H 11.147361 10.200555 12.376778 11.527552 12.552398 41 H 11.190844 9.444741 12.118787 10.519541 11.815032 42 H 9.254199 8.431674 10.364937 9.635250 10.539016 43 H 2.931801 4.299627 4.260698 5.300775 5.285364 44 H 9.803769 8.154062 10.512477 8.987005 10.140298 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257874 3.317153 0.000000 34 H 9.859928 2.596396 1.778836 0.000000 35 H 8.288828 3.058563 4.272302 4.725598 0.000000 36 H 10.016847 2.494693 4.740901 4.534352 1.776170 37 H 9.103452 2.476312 4.895686 4.856780 1.774556 38 H 8.640448 4.034846 2.565181 3.477635 3.474083 39 H 10.479689 4.295671 4.508389 4.620574 3.509668 40 H 13.911370 4.513902 6.141290 4.680246 6.475785 41 H 12.960237 5.787047 6.573645 6.163895 5.544904 42 H 11.818283 4.753981 3.635545 2.542193 6.738448 43 H 6.625756 5.158462 4.667444 5.278366 5.935435 44 H 11.123693 6.907357 4.773286 5.187206 7.119066 45 H 4.584178 6.831617 6.000093 7.059223 6.641284 46 H 4.599204 5.581954 4.261036 5.806778 3.945527 47 H 2.674588 8.949796 7.729716 9.069272 8.158040 48 H 2.675619 8.054465 6.494028 8.154235 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811595 0.000000 39 H 3.131720 4.675445 2.403588 0.000000 40 H 4.990410 6.194786 6.024040 4.948079 0.000000 41 H 4.508956 6.276578 4.742863 2.495743 4.297129 42 H 6.247716 7.042048 4.524319 5.262451 4.303721 43 H 6.831711 5.626786 6.640858 8.315171 9.350488 44 H 7.181751 8.308141 3.714360 4.576920 6.810708 45 H 7.950989 6.659827 7.492076 9.290213 11.199497 46 H 5.617918 5.090122 4.205276 5.936277 9.431955 47 H 9.705044 8.495832 8.823666 10.718790 13.287655 48 H 7.919634 7.341662 6.292776 8.001156 11.855548 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459957 7.592904 0.000000 44 H 5.556135 4.165024 9.356887 0.000000 45 H 11.634945 9.349070 2.297757 10.327128 0.000000 46 H 8.420655 7.811950 4.764490 7.317459 4.293871 47 H 13.172281 11.218684 4.718794 11.484620 2.456188 48 H 10.454773 9.996499 6.316753 8.892928 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7632003061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210562245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000464 -0.000002750 -0.000001515 2 9 0.000000298 -0.000001803 -0.000000355 3 9 -0.000000013 0.000001447 0.000000105 4 8 -0.000000332 0.000001290 0.000000529 5 7 0.000000267 -0.000000934 0.000002445 6 7 -0.000000150 -0.000000269 -0.000001292 7 7 -0.000000238 0.000000243 0.000003307 8 7 -0.000000094 -0.000000689 0.000004161 9 7 -0.000000099 0.000001604 -0.000000145 10 6 0.000000118 0.000000218 -0.000000110 11 6 0.000000040 -0.000000417 -0.000001374 12 6 0.000000078 -0.000000980 0.000001224 13 6 -0.000000021 0.000000416 0.000000421 14 6 -0.000000099 0.000000962 -0.000002299 15 6 0.000000149 -0.000000861 -0.000001718 16 6 0.000000035 -0.000000461 -0.000000469 17 6 -0.000000360 0.000001778 0.000000186 18 6 0.000000276 -0.000001121 -0.000001189 19 6 0.000000109 -0.000000241 -0.000000123 20 6 -0.000000093 0.000002217 0.000000300 21 6 0.000000293 -0.000001127 0.000003155 22 6 0.000000200 -0.000002520 -0.000001626 23 6 -0.000000499 0.000001075 0.000000145 24 6 0.000000048 -0.000000565 -0.000001055 25 6 0.000000102 0.000000755 0.000004137 26 6 0.000000054 -0.000001301 -0.000001291 27 6 -0.000000064 0.000000681 -0.000000431 28 6 0.000000248 -0.000000749 -0.000001162 29 6 -0.000000243 0.000001379 -0.000000328 30 6 -0.000000076 0.000000518 -0.000000499 31 6 -0.000000247 0.000001192 -0.000000215 32 1 0.000000061 -0.000001024 -0.000001771 33 1 0.000000143 -0.000001140 0.000001225 34 1 0.000000317 -0.000002042 0.000000785 35 1 -0.000000228 0.000001700 -0.000002138 36 1 -0.000000194 0.000001328 -0.000002430 37 1 -0.000000086 0.000000557 -0.000003444 38 1 -0.000000138 0.000001295 0.000001447 39 1 -0.000000355 0.000002599 0.000000481 40 1 0.000000123 -0.000000996 -0.000000379 41 1 -0.000000436 0.000003186 0.000000514 42 1 0.000000410 -0.000002370 0.000002694 43 1 0.000000415 -0.000003363 -0.000001657 44 1 -0.000000144 0.000001222 0.000004957 45 1 0.000000315 -0.000002288 -0.000001867 46 1 -0.000000213 0.000001353 -0.000000205 47 1 0.000000159 -0.000001342 -0.000001393 48 1 -0.000000302 0.000002339 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001371 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 0.000000068 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 120 144 162 163 203 DE= 1.96D-11 DEPred=-3.59D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.50D-04 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 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00275 0.00290 0.00331 0.00438 0.00537 Eigenvalues --- 0.00714 0.01005 0.01136 0.01537 0.01724 Eigenvalues --- 0.01776 0.01831 0.01883 0.02058 0.02099 Eigenvalues --- 0.02145 0.02151 0.02184 0.02191 0.02195 Eigenvalues --- 0.02216 0.02220 0.02234 0.02263 0.02275 Eigenvalues --- 0.02283 0.02314 0.02360 0.02398 0.02496 Eigenvalues --- 0.02542 0.02788 0.02936 0.03946 0.04508 Eigenvalues --- 0.04996 0.05278 0.05576 0.05617 0.05644 Eigenvalues --- 0.05680 0.05947 0.06541 0.06966 0.07224 Eigenvalues --- 0.08104 0.08285 0.08612 0.09263 0.12480 Eigenvalues --- 0.13223 0.14689 0.15124 0.15489 0.15645 Eigenvalues --- 0.15891 0.15974 0.15992 0.16003 0.16015 Eigenvalues --- 0.16047 0.16057 0.16146 0.16463 0.16570 Eigenvalues --- 0.17626 0.19916 0.20626 0.21668 0.21866 Eigenvalues --- 0.22218 0.22661 0.22833 0.23167 0.23773 Eigenvalues --- 0.24190 0.24373 0.24470 0.24972 0.25094 Eigenvalues --- 0.25226 0.25509 0.25930 0.26640 0.27342 Eigenvalues --- 0.28411 0.29623 0.30052 0.31751 0.32377 Eigenvalues --- 0.32706 0.33449 0.33733 0.34374 0.34527 Eigenvalues --- 0.34657 0.34697 0.34842 0.35118 0.35385 Eigenvalues --- 0.35502 0.35546 0.35572 0.35597 0.35673 Eigenvalues --- 0.35718 0.35864 0.36072 0.36150 0.36711 Eigenvalues --- 0.37305 0.39388 0.41788 0.42129 0.42783 Eigenvalues --- 0.43288 0.43831 0.45099 0.45936 0.46319 Eigenvalues --- 0.46684 0.47262 0.47432 0.47835 0.47989 Eigenvalues --- 0.49140 0.49373 0.50362 0.51119 0.52012 Eigenvalues --- 0.53498 0.53915 0.55594 0.55912 0.61531 Eigenvalues --- 0.64896 0.70110 1.28271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.91103729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74610360D-03 Quartic linear search produced a step of -0.73141. Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11389 0.00000 -0.00000 0.00000 -0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 -0.00000 0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11144 A59 2.25046 0.00000 -0.00000 0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07767 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 -0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 -0.00000 0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00001 -2.83762 D6 -0.75215 0.00000 0.00000 0.00000 0.00001 -0.75214 D7 1.36227 0.00000 0.00000 0.00000 0.00001 1.36228 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 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0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.051988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710360 2.595252 2 9 0 -3.549833 -0.978244 1.772329 3 9 0 -6.993187 -0.951994 -1.392027 4 8 0 -0.814880 0.230086 -1.271350 5 7 0 -2.110090 2.017347 0.699226 6 7 0 1.553245 -1.056718 0.251093 7 7 0 -1.842799 2.724433 -0.423198 8 7 0 -3.649901 3.570804 0.627728 9 7 0 8.624525 1.004056 -1.667008 10 6 0 -1.512281 -0.225107 -0.138766 11 6 0 -0.879977 -1.585529 0.283932 12 6 0 -1.358421 0.815100 0.998552 13 6 0 -2.998292 -0.432524 -0.467526 14 6 0 -0.817008 -2.562807 -0.894334 15 6 0 0.486857 -1.414912 0.895939 16 6 0 -3.943199 -0.794318 0.490854 17 6 0 -3.470596 -0.256783 -1.768117 18 6 0 2.655281 -0.987999 1.077175 19 6 0 -5.286951 -0.974745 0.214111 20 6 0 -4.810337 -0.427859 -2.099007 21 6 0 -3.193764 2.528164 1.301874 22 6 0 2.412471 -1.306159 2.384750 23 6 0 -5.696818 -0.783856 -1.096137 24 6 0 3.949626 -0.574726 0.501323 25 6 0 -2.793023 3.643551 -0.419572 26 6 0 5.148114 -0.723168 1.210021 27 6 0 3.983968 -0.018706 -0.783116 28 6 0 6.352226 -0.316845 0.657974 29 6 0 5.183003 0.389084 -1.346125 30 6 0 6.372908 0.242790 -0.624788 31 6 0 7.618182 0.663634 -1.201714 32 1 0 -1.534005 -2.002961 1.054641 33 1 0 -0.303014 1.077056 1.095202 34 1 0 -1.721730 0.427237 1.949157 35 1 0 -0.154823 -2.176460 -1.669797 36 1 0 -1.811705 -2.712823 -1.320747 37 1 0 -0.436262 -3.529578 -0.556732 38 1 0 -1.005251 1.178549 -1.369898 39 1 0 -2.756052 0.014975 -2.535249 40 1 0 -5.984593 -1.252078 0.993856 41 1 0 -5.164901 -0.289042 -3.112966 42 1 0 -3.601839 2.117721 2.214111 43 1 0 3.096827 -1.312807 3.220008 44 1 0 -2.862536 4.390562 -1.196910 45 1 0 5.149730 -1.171010 2.197627 46 1 0 3.056675 0.090797 -1.332852 47 1 0 7.276208 -0.436397 1.212081 48 1 0 5.201963 0.821385 -2.340106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603200 4.266616 6.291530 0.000000 5 N 5.071079 3.492560 6.085636 2.958892 0.000000 6 N 2.560267 5.325572 8.703580 3.095434 4.803199 7 N 5.961699 4.630780 6.401659 2.828029 1.353237 8 N 7.154732 4.691903 5.976007 4.775379 2.188461 9 N 9.349832 12.805216 15.742131 9.479343 11.038921 10 C 3.851542 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661427 2.935490 6.370877 2.406270 1.449137 13 C 5.012200 2.370434 4.133248 2.419189 2.855185 14 C 3.922256 4.134037 6.402156 2.818226 5.018895 15 C 1.745966 4.153746 7.835825 3.016236 4.308507 16 C 5.231403 1.353049 3.587831 3.733784 3.362910 17 C 6.247537 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243939 9.959477 4.363636 5.646566 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394977 4.108410 2.353587 4.132987 4.593525 21 C 5.937444 3.555701 5.814139 4.190673 1.341070 22 C 1.716224 6.002637 10.141788 5.113014 5.860054 23 C 7.493172 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617097 11.111807 5.146903 6.593797 25 C 7.096640 5.170897 6.301275 4.036127 2.088695 26 C 4.708263 8.719835 12.419106 6.528644 7.775143 27 C 4.968183 8.013063 11.033573 4.830032 6.593966 28 C 6.082093 9.986491 13.516877 7.442367 8.778436 29 C 6.286812 9.373194 12.249906 6.000456 7.747509 30 C 6.761081 10.280948 13.441304 7.216821 8.767173 31 C 8.192485 11.673271 14.701652 8.444486 10.004268 32 H 2.777003 2.372484 6.073992 3.303615 4.076894 33 H 3.338456 3.901870 7.420361 2.565138 2.075202 34 H 3.336934 2.312706 6.391717 3.351554 2.059514 35 H 4.386444 4.980968 6.952675 2.527033 5.198399 36 H 4.789848 3.949300 5.472966 3.107541 5.152071 37 H 3.830207 4.650608 7.094711 3.845660 5.928533 38 H 5.213134 4.582602 6.355712 0.972386 2.491089 39 H 6.453402 4.491303 4.493918 2.326341 3.858573 40 H 6.945154 2.570809 2.607633 5.835572 5.078161 41 H 8.347634 5.191295 2.596876 4.752233 5.402232 42 H 5.814331 3.127759 5.824828 4.845487 2.128442 43 H 2.453393 6.810712 11.099974 6.152582 6.675046 44 H 8.044190 6.173559 6.755978 4.637671 3.129481 45 H 4.442694 8.712086 12.664281 7.040841 8.069437 46 H 4.894764 7.377733 10.103991 3.874548 5.876767 47 H 6.784173 10.854061 14.514229 8.489837 9.715269 48 H 7.107570 9.835889 12.359830 6.139566 8.008369 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973417 2.255306 0.000000 9 N 7.611105 10.680432 12.748159 0.000000 10 C 3.200159 2.981599 4.423332 10.324786 0.000000 11 C 2.490239 4.472452 5.863313 10.042295 1.558599 12 C 3.541214 2.429310 3.603095 10.334415 1.548933 13 C 4.650002 3.362069 4.201287 11.772527 1.536012 14 C 3.032888 5.406397 6.925543 10.122356 2.553259 15 C 1.296654 4.929665 6.483986 8.868018 2.546135 16 C 5.507924 4.198664 4.377104 12.877818 2.574837 17 C 5.473215 3.653243 4.519142 12.161082 2.547703 18 C 1.378992 6.022125 7.793588 6.865181 4.407844 19 C 6.840787 5.094336 4.849023 14.176862 3.864533 20 C 6.812753 4.642366 4.977047 13.517859 3.841982 21 C 6.040664 2.199887 1.322737 12.280437 3.533176 22 C 2.313651 6.499043 7.976480 7.768106 4.789622 23 C 7.379221 5.254942 5.111227 14.443802 4.328870 24 C 2.457147 6.729887 8.657610 5.389703 5.510388 25 C 6.436798 1.322013 1.355127 11.784882 4.084809 26 C 3.735489 7.964058 9.807259 4.831774 6.813820 27 C 2.838216 6.450238 8.552837 4.833434 5.537738 28 C 4.872697 8.807765 10.731136 3.509084 7.905294 29 C 4.220970 7.461068 9.593729 3.510731 6.830942 30 C 5.068041 8.584698 10.634904 2.595290 7.913997 31 C 6.469445 9.714069 11.779991 1.159790 9.234991 32 H 3.327488 4.962622 5.977133 10.938248 2.141368 33 H 2.951476 2.718516 4.199876 9.345379 2.163476 34 H 3.976306 3.304518 3.917401 10.975171 2.197464 35 H 2.803772 5.331231 7.108110 9.337700 2.827459 36 H 4.066479 5.510927 6.830775 11.083772 2.770463 37 H 3.275020 6.411617 7.883263 10.192371 3.500292 38 H 3.764297 1.996869 4.087489 9.635939 1.934687 39 H 5.242353 3.554709 4.842242 11.456425 2.710671 40 H 7.576864 5.913979 5.370756 15.019876 4.726424 41 H 7.552463 5.229938 5.584481 13.925199 4.710794 42 H 6.364385 3.227649 2.151829 12.875842 3.923153 43 H 3.355993 7.346575 8.722838 7.733449 5.805888 44 H 7.160216 2.101066 2.149709 11.985073 4.924150 45 H 4.091059 8.422509 10.118443 5.633873 7.122911 46 H 2.466977 5.636342 7.805926 5.652138 4.732969 47 H 5.836146 9.788834 11.652424 3.490275 8.894210 48 H 4.853321 7.544852 9.732566 3.492902 7.142976 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491618 17 C 3.561991 3.642070 1.394810 3.622537 4.909165 18 C 3.672101 4.400813 5.887065 4.292279 2.217467 19 C 4.449646 4.387737 2.448794 4.871445 5.830566 20 C 4.739866 4.801618 2.438290 4.685714 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409215 22 C 3.915571 4.543227 6.178597 4.770859 2.436467 23 C 5.074370 5.076029 2.792961 5.197878 6.527208 24 C 4.939033 5.509466 7.016584 5.349872 3.585024 25 C 5.612302 3.474089 4.081522 6.530614 6.170594 26 C 6.159479 6.689244 8.322413 6.587508 4.722760 27 C 5.220296 5.693039 7.001628 5.434537 4.122912 28 C 7.352158 7.800729 9.418721 7.671500 5.972011 29 C 6.581482 6.961984 8.269254 6.702082 5.507725 30 C 7.534777 7.920620 9.396817 7.722624 6.301284 31 C 8.915413 9.243566 10.698135 9.036417 7.718568 32 H 1.093615 2.824083 2.631995 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179838 2.621737 34 H 2.744585 1.089074 2.865163 4.224256 3.062783 35 H 2.166127 4.185471 3.545713 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446979 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422060 2.716991 3.776154 3.753191 39 H 3.745538 3.883468 2.129417 3.619041 4.932960 40 H 5.164522 5.067022 3.424223 5.655724 6.474239 41 H 5.619641 5.710779 3.422446 5.384840 7.020062 42 H 4.984795 2.864844 3.749560 6.270970 5.561880 43 H 4.950746 5.414064 7.177972 5.814501 3.496236 44 H 6.468159 4.457167 4.879814 7.254314 7.021537 45 H 6.339671 6.909302 8.604572 6.862893 4.847294 46 H 4.573979 5.045109 6.138833 4.715860 3.720031 47 H 8.288867 8.727466 10.410881 8.628949 6.866784 48 H 7.047610 7.361067 8.504294 7.054858 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793875 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501184 4.154204 6.828266 4.223153 4.787209 22 C 6.651568 7.277223 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895886 7.766025 1.475713 9.249695 9.138941 25 C 4.674019 4.182139 7.305856 5.286765 4.844217 26 C 9.119990 9.130662 2.510378 10.485499 10.497981 27 C 8.066260 7.523127 2.483067 9.373282 8.901616 28 C 10.307845 10.118170 3.780685 11.666202 11.498525 29 C 9.384161 8.687923 3.762728 10.673064 10.054902 30 C 10.427958 9.922266 4.269926 11.753231 11.299914 31 C 11.775225 11.141319 5.705402 13.085537 12.508579 32 H 2.753704 3.842849 4.310542 3.980995 4.812566 33 H 4.137417 4.473399 3.607809 5.461303 5.725705 34 H 2.924683 4.164679 4.682037 4.205561 5.163169 35 H 4.574989 3.832647 4.105482 5.597496 4.991556 36 H 3.392024 2.997365 5.355279 4.177803 3.849486 37 H 4.569211 4.624481 4.322836 5.536294 5.579588 38 H 3.998266 2.880396 4.907300 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638280 7.077406 4.050055 5.152032 43 H 7.568294 8.314303 2.211831 8.912768 9.570700 44 H 5.558718 4.721634 8.034095 6.054360 5.274930 45 H 9.259391 9.532732 2.740654 10.625308 10.872731 46 H 7.287493 6.550995 2.670796 8.552459 7.921229 47 H 11.248260 11.153817 4.655688 12.614227 12.531877 48 H 9.708697 8.758019 4.630040 10.943830 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794290 8.840245 0.000000 24 C 7.829230 2.538727 9.780056 0.000000 25 C 2.089990 7.711097 5.337762 8.006574 0.000000 26 C 8.953576 3.033745 11.087587 1.400235 9.207902 27 C 7.896428 3.763312 9.716021 1.400044 7.711803 28 C 9.981714 4.413861 12.185010 2.421472 10.024042 29 C 9.042002 4.946628 10.945720 2.421408 8.664124 30 C 10.022783 5.209762 12.122478 2.794415 9.778629 31 C 11.253560 6.621347 13.393864 4.229914 10.857479 32 H 4.831875 4.222487 4.841598 5.693525 5.970053 33 H 3.241121 3.836210 6.112126 4.600655 3.883501 34 H 2.645704 4.504000 5.151883 5.938386 4.135604 35 H 6.340306 4.877271 5.743008 4.911804 6.511197 36 H 6.021310 5.792501 4.343439 6.409706 6.494505 37 H 6.910461 4.659527 5.958473 5.393203 7.551617 38 H 3.708021 5.652608 5.092816 5.579090 3.189904 39 H 4.607735 7.257094 3.370056 7.384757 4.200478 40 H 4.708909 8.511650 2.161045 9.969459 6.012577 41 H 5.595788 9.416791 2.143682 9.809144 5.324046 42 H 1.080353 6.922716 4.875022 8.198020 3.149385 43 H 7.616024 1.079835 9.810051 2.943344 8.514832 44 H 3.134033 8.550240 5.900670 8.599048 1.080329 45 H 9.170614 2.746975 11.342239 2.161770 9.649718 46 H 7.207672 4.023313 8.800266 2.145806 6.904717 47 H 10.881958 5.078147 13.181351 3.404476 10.986250 48 H 9.309423 5.884894 11.086374 3.404585 8.693266 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145132 8.074216 7.523547 8.389467 33 H 5.741845 4.806973 6.813688 6.043986 6.944228 34 H 7.004606 6.341859 8.210333 7.650861 8.496021 35 H 6.206975 4.750968 7.156701 5.931202 7.039608 36 H 7.668285 6.413824 8.735320 7.651693 8.729714 37 H 6.494814 5.649416 7.607938 6.896027 7.784612 38 H 6.938040 5.164305 7.776949 6.238454 7.474495 39 H 8.777684 6.964121 9.657510 8.036328 9.329506 40 H 11.147360 10.200542 12.376776 11.527538 12.552389 41 H 11.190842 9.444738 12.118785 10.519538 11.815029 42 H 9.254216 8.431617 10.364945 9.635191 10.538989 43 H 2.931809 4.299619 4.260702 5.300767 5.285361 44 H 9.803777 8.153986 10.512474 8.986923 10.140255 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257850 3.317150 0.000000 34 H 9.859910 2.596394 1.778836 0.000000 35 H 8.288838 3.058563 4.272300 4.725597 0.000000 36 H 10.016855 2.494693 4.740901 4.534353 1.776170 37 H 9.103466 2.476313 4.895683 4.856779 1.774556 38 H 8.640429 4.034845 2.565181 3.477634 3.474083 39 H 10.479685 4.295669 4.508390 4.620572 3.509671 40 H 13.911361 4.513895 6.141292 4.680246 6.475782 41 H 12.960234 5.787043 6.573647 6.163893 5.544904 42 H 11.818252 4.753980 3.635545 2.542193 6.738446 43 H 6.625752 5.158462 4.667458 5.278381 5.935429 44 H 11.123644 6.907359 4.773285 5.187207 7.119066 45 H 4.584178 6.831609 6.000130 7.059256 6.641249 46 H 4.599205 5.581961 4.260946 5.806714 3.945593 47 H 2.674588 8.949792 7.729735 9.069291 8.158018 48 H 2.675619 8.054471 6.493958 8.154180 6.175074 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131723 4.675448 2.403591 0.000000 40 H 4.990407 6.194781 6.024045 4.948079 0.000000 41 H 4.508956 6.276577 4.742868 2.495743 4.297129 42 H 6.247717 7.042048 4.524315 5.262444 4.303729 43 H 6.831705 5.626772 6.640868 8.315178 9.350488 44 H 7.181759 8.308143 3.714358 4.576925 6.810732 45 H 7.950958 6.659779 7.492093 9.290214 11.199500 46 H 5.617967 5.090195 4.205213 5.936270 9.431935 47 H 9.705024 8.495803 8.823674 10.718790 13.287656 48 H 7.919675 7.341722 6.292724 8.001148 11.855530 41 42 43 44 45 41 H 0.000000 42 H 6.050902 0.000000 43 H 10.459962 7.592923 0.000000 44 H 5.556154 4.165025 9.356900 0.000000 45 H 11.634942 9.349117 2.297778 10.327166 0.000000 46 H 8.420652 7.811861 4.764478 7.317343 4.293870 47 H 13.172279 11.218711 4.718802 11.484637 2.456189 48 H 10.454770 9.996415 6.316743 8.892810 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631829141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210388479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000000 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2451 691. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2597 192. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000358 -0.000002627 -0.000001709 2 9 0.000000272 -0.000001808 -0.000000359 3 9 -0.000000191 0.000001452 0.000000091 4 8 -0.000000153 0.000001313 0.000000496 5 7 0.000000062 -0.000000634 0.000002442 6 7 -0.000000049 -0.000000288 -0.000001206 7 7 0.000000005 0.000000407 0.000003139 8 7 0.000000116 -0.000000708 0.000004306 9 7 -0.000000242 0.000001598 -0.000000059 10 6 -0.000000048 0.000000156 0.000000070 11 6 0.000000049 -0.000000337 -0.000001437 12 6 0.000000147 -0.000001077 0.000001122 13 6 -0.000000046 0.000000447 0.000000112 14 6 -0.000000160 0.000000956 -0.000002396 15 6 0.000000143 -0.000000915 -0.000001472 16 6 0.000000090 -0.000000480 -0.000000277 17 6 -0.000000247 0.000001817 0.000000309 18 6 0.000000211 -0.000001100 -0.000001252 19 6 -0.000000029 -0.000000211 -0.000000198 20 6 -0.000000271 0.000002154 0.000000321 21 6 0.000000154 -0.000001305 0.000003132 22 6 0.000000310 -0.000002559 -0.000001608 23 6 -0.000000165 0.000001113 0.000000124 24 6 0.000000074 -0.000000598 -0.000001050 25 6 0.000000020 0.000000395 0.000004161 26 6 0.000000109 -0.000001222 -0.000001332 27 6 -0.000000102 0.000000648 -0.000000457 28 6 0.000000105 -0.000000733 -0.000001132 29 6 -0.000000180 0.000001323 -0.000000251 30 6 -0.000000103 0.000000545 -0.000000508 31 6 -0.000000089 0.000001193 -0.000000318 32 1 0.000000139 -0.000001133 -0.000001731 33 1 0.000000164 -0.000001135 0.000001218 34 1 0.000000289 -0.000001996 0.000000773 35 1 -0.000000245 0.000001674 -0.000002102 36 1 -0.000000199 0.000001335 -0.000002429 37 1 -0.000000090 0.000000538 -0.000003457 38 1 -0.000000177 0.000001377 0.000001421 39 1 -0.000000365 0.000002588 0.000000486 40 1 0.000000143 -0.000001000 -0.000000356 41 1 -0.000000426 0.000003195 0.000000518 42 1 0.000000336 -0.000002268 0.000002739 43 1 0.000000445 -0.000003350 -0.000001671 44 1 -0.000000140 0.000001222 0.000004980 45 1 0.000000300 -0.000002284 -0.000001806 46 1 -0.000000191 0.000001309 -0.000000247 47 1 0.000000171 -0.000001299 -0.000001353 48 1 -0.000000306 0.000002311 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000029 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 120 162 163 204 DE= -3.73D-11 DEPred=-1.05D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.09D-04 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 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00255 0.00275 0.00306 0.00442 0.00530 Eigenvalues --- 0.00702 0.01005 0.01138 0.01536 0.01708 Eigenvalues --- 0.01776 0.01825 0.01882 0.02055 0.02099 Eigenvalues --- 0.02147 0.02151 0.02183 0.02191 0.02195 Eigenvalues --- 0.02215 0.02219 0.02234 0.02263 0.02274 Eigenvalues --- 0.02283 0.02313 0.02343 0.02391 0.02499 Eigenvalues --- 0.02541 0.02786 0.02914 0.03948 0.04482 Eigenvalues --- 0.04994 0.05280 0.05574 0.05619 0.05643 Eigenvalues --- 0.05680 0.05940 0.06546 0.06946 0.07250 Eigenvalues --- 0.08118 0.08288 0.08602 0.09263 0.12484 Eigenvalues --- 0.13216 0.14705 0.15149 0.15500 0.15658 Eigenvalues --- 0.15891 0.15975 0.15993 0.16003 0.16015 Eigenvalues --- 0.16048 0.16056 0.16151 0.16468 0.16552 Eigenvalues --- 0.17617 0.19899 0.20617 0.21702 0.21869 Eigenvalues --- 0.22256 0.22676 0.22889 0.23179 0.23768 Eigenvalues --- 0.24196 0.24380 0.24478 0.24972 0.25099 Eigenvalues --- 0.25229 0.25508 0.25944 0.26635 0.27356 Eigenvalues --- 0.28484 0.29649 0.30100 0.31743 0.32377 Eigenvalues --- 0.32713 0.33525 0.33741 0.34383 0.34528 Eigenvalues --- 0.34656 0.34707 0.34846 0.35130 0.35384 Eigenvalues --- 0.35502 0.35548 0.35576 0.35605 0.35674 Eigenvalues --- 0.35720 0.35871 0.36076 0.36149 0.36762 Eigenvalues --- 0.37314 0.39419 0.41783 0.42132 0.42794 Eigenvalues --- 0.43292 0.43836 0.45108 0.45951 0.46323 Eigenvalues --- 0.46688 0.47261 0.47438 0.47845 0.47999 Eigenvalues --- 0.49136 0.49431 0.50531 0.51128 0.52056 Eigenvalues --- 0.53535 0.54038 0.55712 0.55964 0.61580 Eigenvalues --- 0.64990 0.70172 1.28267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.12324969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54891340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.779045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710321 2.595252 2 9 0 -3.549839 -0.978269 1.772316 3 9 0 -6.993180 -0.951992 -1.392054 4 8 0 -0.814878 0.230117 -1.271334 5 7 0 -2.110114 2.017342 0.699259 6 7 0 1.553253 -1.056718 0.251086 7 7 0 -1.842828 2.724445 -0.423156 8 7 0 -3.649942 3.570784 0.627777 9 7 0 8.624547 1.003993 -1.667031 10 6 0 -1.512283 -0.225095 -0.138760 11 6 0 -0.879971 -1.585518 0.283924 12 6 0 -1.358435 0.815099 0.998571 13 6 0 -2.998291 -0.432518 -0.467530 14 6 0 -0.816995 -2.562782 -0.894355 15 6 0 0.486862 -1.414899 0.895933 16 6 0 -3.943200 -0.794328 0.490842 17 6 0 -3.470590 -0.256762 -1.768121 18 6 0 2.655286 -0.987987 1.077172 19 6 0 -5.286950 -0.974757 0.214090 20 6 0 -4.810329 -0.427840 -2.099019 21 6 0 -3.193795 2.528140 1.301912 22 6 0 2.412469 -1.306126 2.384751 23 6 0 -5.696813 -0.783854 -1.096157 24 6 0 3.949635 -0.574729 0.501317 25 6 0 -2.793063 3.643552 -0.419521 26 6 0 5.148111 -0.723095 1.210050 27 6 0 3.983993 -0.018800 -0.783161 28 6 0 6.352226 -0.316788 0.657999 29 6 0 5.183031 0.388973 -1.346175 30 6 0 6.372925 0.242755 -0.624802 31 6 0 7.618201 0.663583 -1.201733 32 1 0 -1.533997 -2.002964 1.054627 33 1 0 -0.303031 1.077063 1.095228 34 1 0 -1.721743 0.427221 1.949172 35 1 0 -0.154811 -2.176422 -1.669813 36 1 0 -1.811690 -2.712799 -1.320770 37 1 0 -0.436244 -3.529555 -0.556764 38 1 0 -1.005260 1.178579 -1.369873 39 1 0 -2.756044 0.015009 -2.535246 40 1 0 -5.984595 -1.252103 0.993829 41 1 0 -5.164889 -0.289012 -3.112977 42 1 0 -3.601867 2.117684 2.214143 43 1 0 3.096821 -1.312767 3.220012 44 1 0 -2.862582 4.390571 -1.196850 45 1 0 5.149717 -1.170862 2.197690 46 1 0 3.056709 0.090646 -1.332924 47 1 0 7.276199 -0.436280 1.212134 48 1 0 5.202003 0.821203 -2.340187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603182 4.266616 6.291531 0.000000 5 N 5.071047 3.492555 6.085628 2.958893 0.000000 6 N 2.560267 5.325584 8.703585 3.095441 4.803224 7 N 5.961669 4.630774 6.401646 2.828031 1.353237 8 N 7.154698 4.691894 5.975990 4.775381 2.188460 9 N 9.349833 12.805239 15.742137 9.479358 11.038984 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370367 2.391567 3.829668 12 C 3.661396 2.935489 6.370875 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922271 4.134036 6.402156 2.818227 5.018895 15 C 1.745966 4.153751 7.835828 3.016232 4.308508 16 C 5.231397 1.353049 3.587831 3.733785 3.362905 17 C 6.247529 3.614075 3.610181 2.745297 3.620830 18 C 2.535068 6.243949 9.959481 4.363634 5.646579 19 C 6.538400 2.333588 2.343382 4.863911 4.390938 20 C 7.394973 4.108410 2.353587 4.132988 4.593521 21 C 5.937410 3.555693 5.814129 4.190675 1.341071 22 C 1.716224 6.002640 10.141789 5.113000 5.860041 23 C 7.493170 3.588235 1.340296 4.989199 4.892303 24 C 3.982660 7.617112 11.111812 5.146907 6.593828 25 C 7.096608 5.170888 6.301256 4.036129 2.088695 26 C 4.708262 8.719839 12.419110 6.528639 7.775136 27 C 4.968186 8.013093 11.033581 4.830056 6.594057 28 C 6.082093 9.986499 13.516881 7.442367 8.778444 29 C 6.286816 9.373225 12.249914 6.000480 7.747603 30 C 6.761083 10.280968 13.441311 7.216833 8.767226 31 C 8.192487 11.673293 14.701658 8.444499 10.004327 32 H 2.777005 2.372488 6.073999 3.303616 4.076894 33 H 3.338422 3.901871 7.420359 2.565135 2.075203 34 H 3.336902 2.312708 6.391719 3.351554 2.059514 35 H 4.386455 4.980967 6.952673 2.527034 5.198401 36 H 4.789861 3.949296 5.472965 3.107544 5.152069 37 H 3.830234 4.650608 7.094713 3.845661 5.928533 38 H 5.213112 4.582600 6.355707 0.972386 2.491091 39 H 6.453393 4.491303 4.493917 2.326343 3.858574 40 H 6.945154 2.570810 2.607633 5.835573 5.078154 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814298 3.127754 5.824824 4.845490 2.128443 43 H 2.453391 6.810713 11.099974 6.152567 6.675028 44 H 8.044159 6.173549 6.755955 4.637673 3.129481 45 H 4.442692 8.712079 12.664285 7.040829 8.069392 46 H 4.894770 7.377776 10.104002 3.874588 5.876903 47 H 6.784172 10.854062 14.514232 8.489831 9.715255 48 H 7.107574 9.835929 12.359840 6.139600 8.008498 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973442 2.255307 0.000000 9 N 7.611104 10.680502 12.748241 0.000000 10 C 3.200170 2.981598 4.423331 10.324805 0.000000 11 C 2.490238 4.472453 5.863311 10.042294 1.558599 12 C 3.541237 2.429310 3.603094 10.334460 1.548933 13 C 4.650009 3.362064 4.201281 11.772542 1.536012 14 C 3.032877 5.406397 6.925540 10.122334 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546135 16 C 5.507933 4.198656 4.377094 12.877836 2.574836 17 C 5.473219 3.653236 4.519137 12.161089 2.547703 18 C 1.378991 6.022140 7.793603 6.865182 4.407848 19 C 6.840794 5.094325 4.849007 14.176877 3.864532 20 C 6.812757 4.642357 4.977038 13.517864 3.841982 21 C 6.040688 2.199888 1.322737 12.280508 3.533175 22 C 2.313651 6.499030 7.976467 7.768108 4.789615 23 C 7.379226 5.254930 5.111213 14.443810 4.328869 24 C 2.457147 6.729920 8.657646 5.389704 5.510398 25 C 6.436824 1.322013 1.355127 11.784964 4.084808 26 C 3.735495 7.964052 9.807251 4.831774 6.813820 27 C 2.838210 6.450337 8.552942 4.833433 5.537767 28 C 4.872701 8.807776 10.731146 3.509084 7.905298 29 C 4.220966 7.461172 9.593842 3.510731 6.830971 30 C 5.068041 8.584756 10.634970 2.595290 7.914014 31 C 6.469445 9.714135 11.780066 1.159790 9.235010 32 H 3.327487 4.962621 5.977130 10.938246 2.141369 33 H 2.951505 2.718516 4.199877 9.345430 2.163476 34 H 3.976326 3.304517 3.917400 10.975213 2.197464 35 H 2.803760 5.331233 7.108110 9.337675 2.827460 36 H 4.066470 5.510925 6.830769 11.083749 2.770463 37 H 3.275003 6.411618 7.883261 10.192335 3.500292 38 H 3.764312 1.996871 4.087492 9.635973 1.934687 39 H 5.242356 3.554706 4.842241 11.456429 2.710672 40 H 7.576872 5.913967 5.370739 15.019893 4.726423 41 H 7.552465 5.229928 5.584472 13.925199 4.710794 42 H 6.364408 3.227650 2.151829 12.875909 3.923153 43 H 3.355992 7.346556 8.722818 7.733455 5.805878 44 H 7.160242 2.101066 2.149709 11.985162 4.924148 45 H 4.091070 8.422467 10.118391 5.633872 7.122901 46 H 2.466964 5.636492 7.806079 5.652137 4.733013 47 H 5.836152 9.788821 11.652407 3.490276 8.894208 48 H 4.853314 7.544997 9.732724 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526138 2.528858 0.000000 14 C 1.532107 3.909784 3.078678 0.000000 15 C 1.507282 2.896298 3.869159 2.494557 0.000000 16 C 3.170516 3.086916 1.393641 3.849592 4.491621 17 C 3.561992 3.642070 1.394810 3.622536 4.909164 18 C 3.672101 4.400824 5.887069 4.292276 2.217468 19 C 4.449648 4.387735 2.448794 4.871445 5.830569 20 C 4.739867 4.801617 2.438290 4.685713 6.164759 21 C 4.828278 2.528848 3.454655 6.032434 5.409216 22 C 3.915571 4.543215 6.178593 4.770865 2.436467 23 C 5.074372 5.076028 2.792961 5.197878 6.527210 24 C 4.939033 5.509491 7.016592 5.349861 3.585025 25 C 5.612302 3.474088 4.081515 6.530612 6.170596 26 C 6.159485 6.689238 8.322414 6.587523 4.722765 27 C 5.220289 5.693110 7.001648 5.434491 4.122908 28 C 7.352162 7.800735 9.418725 7.671507 5.972015 29 C 6.581476 6.962054 8.269274 6.702038 5.507722 30 C 7.534777 7.920659 9.396830 7.722606 6.301284 31 C 8.915412 9.243609 10.698149 9.036396 7.718568 32 H 1.093615 2.824082 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166128 4.185473 3.545711 1.090457 2.752220 36 H 2.171153 4.246274 2.708454 1.092591 3.446979 37 H 2.164008 4.705903 4.020409 1.092515 2.726578 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164525 5.067021 3.424223 5.655724 6.474244 41 H 5.619643 5.710778 3.422445 5.384840 7.020062 42 H 4.984794 2.864844 3.749560 6.270968 5.561882 43 H 4.950746 5.414048 7.177966 5.814509 3.496235 44 H 6.468159 4.457166 4.879806 7.254312 7.021538 45 H 6.339683 6.909267 8.604568 6.862932 4.847303 46 H 4.573967 5.045216 6.138862 4.715783 3.720025 47 H 8.288874 8.727455 10.410880 8.628969 6.866788 48 H 7.047600 7.361161 8.504321 7.054794 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793875 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501176 4.154202 6.828280 4.223143 4.787204 22 C 6.651568 7.277217 1.367456 8.006412 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766028 1.475713 9.249704 9.138943 25 C 4.674008 4.182131 7.305871 5.286749 4.844203 26 C 9.119993 9.130662 2.510379 10.485503 10.497982 27 C 8.066283 7.523137 2.483068 9.373300 8.901623 28 C 10.307851 10.118171 3.780686 11.666208 11.498527 29 C 9.384185 8.687933 3.762728 10.673083 10.054909 30 C 10.427973 9.922272 4.269927 11.753244 11.299919 31 C 11.775242 11.141325 5.705403 13.085551 12.508584 32 H 2.753709 3.842853 4.310542 3.981001 4.812572 33 H 4.137416 4.473398 3.607824 5.461302 5.725703 34 H 2.924685 4.164681 4.682048 4.205562 5.163172 35 H 4.574987 3.832643 4.105477 5.597494 4.991553 36 H 3.392020 2.997363 5.355276 4.177800 3.849485 37 H 4.569211 4.624480 4.322831 5.536295 5.579588 38 H 3.998264 2.880392 4.907304 5.047639 4.194137 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838669 2.163406 8.899497 3.399194 1.083096 42 H 3.400895 4.638281 7.077419 4.050050 5.152032 43 H 7.568292 8.314296 2.211832 8.912768 9.570695 44 H 5.558706 4.721624 8.034110 6.054342 5.274913 45 H 9.259387 9.532730 2.740656 10.625307 10.872732 46 H 7.287525 6.551010 2.670796 8.552484 7.921238 47 H 11.248261 11.153817 4.655689 12.614229 12.531878 48 H 9.708728 8.758033 4.630041 10.943854 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794281 8.840245 0.000000 24 C 7.829262 2.538728 9.780062 0.000000 25 C 2.089990 7.711084 5.337745 8.006611 0.000000 26 C 8.953568 3.033741 11.087590 1.400236 9.207896 27 C 7.896524 3.763318 9.716032 1.400044 7.711909 28 C 9.981722 4.413859 12.185014 2.421472 10.024054 29 C 9.042103 4.946633 10.945731 2.421408 8.664240 30 C 10.022841 5.209765 12.122486 2.794416 9.778696 31 C 11.253626 6.621350 13.393872 4.229915 10.857555 32 H 4.831872 4.222488 4.841605 5.693524 5.970050 33 H 3.241121 3.836196 6.112124 4.600686 3.883502 34 H 2.645703 4.503990 5.151884 5.938410 4.135603 35 H 6.340306 4.877276 5.743005 4.911792 6.511198 36 H 6.021305 5.792507 4.343438 6.409697 6.494500 37 H 6.910459 4.659539 5.958473 5.393186 7.551615 38 H 3.708023 5.652595 5.092811 5.579106 3.189906 39 H 4.607737 7.257086 3.370056 7.384758 4.200475 40 H 4.708897 8.511654 2.161045 9.969469 6.012559 41 H 5.595784 9.416787 2.143682 9.809144 5.324033 42 H 1.080353 6.922704 4.875018 8.198052 3.149384 43 H 7.616005 1.079835 9.810049 2.943347 8.514812 44 H 3.134032 8.550227 5.900650 8.599086 1.080329 45 H 9.170564 2.746965 11.342240 2.161771 9.649670 46 H 7.207812 4.023323 8.800281 2.145806 6.904874 47 H 10.881941 5.078143 13.181352 3.404476 10.986235 48 H 9.309562 5.884901 11.086388 3.404585 8.693428 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074219 7.523541 8.389466 33 H 5.741838 4.807061 6.813695 6.044071 6.944275 34 H 7.004600 6.341924 8.210338 7.650926 8.496058 35 H 6.206992 4.750913 7.156709 5.931151 7.039587 36 H 7.668299 6.413782 8.735327 7.651651 8.729696 37 H 6.494834 5.649349 7.607946 6.895961 7.784582 38 H 6.938036 5.164358 7.776953 6.238508 7.474524 39 H 8.777683 6.964126 9.657510 8.036334 9.329509 40 H 11.147365 10.200562 12.376783 11.527559 12.552404 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254207 8.431707 10.364952 9.635287 10.539044 43 H 2.931800 4.299631 4.260698 5.300779 5.285367 44 H 9.803772 8.154096 10.512487 8.987045 10.140325 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257900 3.317151 0.000000 34 H 9.859950 2.596394 1.778836 0.000000 35 H 8.288814 3.058564 4.272304 4.725599 0.000000 36 H 10.016835 2.494693 4.740902 4.534351 1.776170 37 H 9.103432 2.476312 4.895686 4.856779 1.774556 38 H 8.640462 4.034845 2.565181 3.477635 3.474084 39 H 10.479689 4.295673 4.508389 4.620574 3.509667 40 H 13.911377 4.513902 6.141291 4.680248 6.475780 41 H 12.960235 5.787049 6.573645 6.163895 5.544900 42 H 11.818315 4.753978 3.635545 2.542193 6.738446 43 H 6.625758 5.158463 4.667439 5.278366 5.935436 44 H 11.123726 6.907357 4.773286 5.187206 7.119067 45 H 4.584178 6.831619 6.000088 7.059221 6.641291 46 H 4.599204 5.581951 4.261079 5.806810 3.945497 47 H 2.674588 8.949796 7.729722 9.069279 8.158040 48 H 2.675619 8.054462 6.494069 8.154267 6.174999 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131723 4.675447 2.403588 0.000000 40 H 4.990404 6.194782 6.024041 4.948079 0.000000 41 H 4.508956 6.276578 4.742863 2.495743 4.297129 42 H 6.247712 7.042046 4.524319 5.262448 4.303722 43 H 6.831712 5.626787 6.640852 8.315168 9.350491 44 H 7.181754 8.308142 3.714361 4.576920 6.810713 45 H 7.950996 6.659836 7.492071 9.290213 11.199499 46 H 5.617897 5.090088 4.205301 5.936278 9.431963 47 H 9.705044 8.495830 8.823667 10.718789 13.287659 48 H 7.919613 7.341628 6.292800 8.001157 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459956 7.592904 0.000000 44 H 5.556137 4.165024 9.356881 0.000000 45 H 11.634945 9.349067 2.297752 10.327119 0.000000 46 H 8.420653 7.811992 4.764495 7.317505 4.293871 47 H 13.172280 11.218694 4.718793 11.484624 2.456187 48 H 10.454771 9.996545 6.316758 8.892982 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627756795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206316052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2631 2116. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002731 -0.000001595 2 9 0.000000301 -0.000001807 -0.000000335 3 9 -0.000000088 0.000001455 0.000000088 4 8 -0.000000315 0.000001344 0.000000507 5 7 0.000000183 -0.000000847 0.000002468 6 7 -0.000000171 -0.000000274 -0.000001225 7 7 -0.000000165 0.000000312 0.000003202 8 7 0.000000026 -0.000000676 0.000004175 9 7 -0.000000150 0.000001603 -0.000000122 10 6 0.000000090 0.000000164 -0.000000064 11 6 0.000000050 -0.000000386 -0.000001384 12 6 0.000000106 -0.000001041 0.000001168 13 6 -0.000000004 0.000000422 0.000000419 14 6 -0.000000118 0.000000972 -0.000002285 15 6 0.000000130 -0.000000922 -0.000001690 16 6 0.000000074 -0.000000465 -0.000000446 17 6 -0.000000350 0.000001801 0.000000171 18 6 0.000000344 -0.000001109 -0.000001166 19 6 -0.000000000 -0.000000226 -0.000000193 20 6 -0.000000147 0.000002195 0.000000290 21 6 0.000000219 -0.000001158 0.000003159 22 6 0.000000227 -0.000002502 -0.000001641 23 6 -0.000000358 0.000001064 0.000000206 24 6 0.000000059 -0.000000579 -0.000001072 25 6 0.000000056 0.000000648 0.000004142 26 6 0.000000039 -0.000001310 -0.000001339 27 6 -0.000000080 0.000000700 -0.000000371 28 6 0.000000226 -0.000000706 -0.000001230 29 6 -0.000000208 0.000001371 -0.000000302 30 6 -0.000000112 0.000000491 -0.000000448 31 6 -0.000000165 0.000001206 -0.000000253 32 1 0.000000086 -0.000001063 -0.000001761 33 1 0.000000151 -0.000001127 0.000001217 34 1 0.000000296 -0.000002016 0.000000785 35 1 -0.000000241 0.000001686 -0.000002122 36 1 -0.000000220 0.000001324 -0.000002443 37 1 -0.000000086 0.000000546 -0.000003453 38 1 -0.000000133 0.000001315 0.000001443 39 1 -0.000000349 0.000002598 0.000000474 40 1 0.000000147 -0.000000990 -0.000000368 41 1 -0.000000426 0.000003185 0.000000526 42 1 0.000000383 -0.000002362 0.000002741 43 1 0.000000432 -0.000003352 -0.000001664 44 1 -0.000000145 0.000001209 0.000004978 45 1 0.000000309 -0.000002308 -0.000001840 46 1 -0.000000212 0.000001345 -0.000000220 47 1 0.000000159 -0.000001340 -0.000001388 48 1 -0.000000302 0.000002341 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000060 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 120 144 162 163 205 DE= -8.64D-12 DEPred=-2.78D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.46D-04 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= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00274 0.00285 0.00312 0.00436 0.00529 Eigenvalues --- 0.00702 0.01005 0.01133 0.01531 0.01715 Eigenvalues --- 0.01768 0.01822 0.01883 0.02056 0.02099 Eigenvalues --- 0.02145 0.02151 0.02183 0.02191 0.02195 Eigenvalues --- 0.02214 0.02219 0.02234 0.02263 0.02275 Eigenvalues --- 0.02282 0.02311 0.02358 0.02385 0.02493 Eigenvalues --- 0.02538 0.02785 0.02907 0.03947 0.04507 Eigenvalues --- 0.04992 0.05278 0.05575 0.05619 0.05648 Eigenvalues --- 0.05680 0.05933 0.06541 0.06887 0.07225 Eigenvalues --- 0.08097 0.08284 0.08585 0.09263 0.12482 Eigenvalues --- 0.13208 0.14683 0.15182 0.15485 0.15637 Eigenvalues --- 0.15894 0.15971 0.15992 0.16003 0.16015 Eigenvalues --- 0.16048 0.16056 0.16143 0.16439 0.16578 Eigenvalues --- 0.17580 0.19869 0.20770 0.21689 0.21868 Eigenvalues --- 0.22198 0.22677 0.22828 0.23176 0.23764 Eigenvalues --- 0.24184 0.24393 0.24479 0.24974 0.25095 Eigenvalues --- 0.25233 0.25508 0.25910 0.26649 0.27342 Eigenvalues --- 0.28418 0.29606 0.30128 0.31758 0.32361 Eigenvalues --- 0.32735 0.33524 0.33739 0.34378 0.34528 Eigenvalues --- 0.34660 0.34693 0.34844 0.35132 0.35386 Eigenvalues --- 0.35502 0.35542 0.35578 0.35601 0.35675 Eigenvalues --- 0.35718 0.35892 0.36089 0.36152 0.36693 Eigenvalues --- 0.37296 0.39457 0.41765 0.42120 0.42770 Eigenvalues --- 0.43277 0.43832 0.45142 0.45925 0.46309 Eigenvalues --- 0.46684 0.47267 0.47465 0.47830 0.48011 Eigenvalues --- 0.49168 0.49410 0.50443 0.51132 0.52110 Eigenvalues --- 0.53569 0.54081 0.55693 0.56138 0.61626 Eigenvalues --- 0.64994 0.70499 1.28294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.80793282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73938010D-03 Quartic linear search produced a step of -0.39811. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 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-0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 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0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 -0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 0.00000 -0.00000 2.08892 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3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.467794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710336 2.595252 2 9 0 -3.549838 -0.978257 1.772321 3 9 0 -6.993180 -0.952004 -1.392047 4 8 0 -0.814880 0.230111 -1.271339 5 7 0 -2.110109 2.017347 0.699248 6 7 0 1.553250 -1.056712 0.251090 7 7 0 -1.842822 2.724444 -0.423170 8 7 0 -3.649933 3.570793 0.627759 9 7 0 8.624543 1.004006 -1.667026 10 6 0 -1.512283 -0.225095 -0.138761 11 6 0 -0.879973 -1.585517 0.283928 12 6 0 -1.358433 0.815103 0.998565 13 6 0 -2.998292 -0.432518 -0.467528 14 6 0 -0.816998 -2.562786 -0.894347 15 6 0 0.486861 -1.414899 0.895936 16 6 0 -3.943200 -0.794324 0.490846 17 6 0 -3.470592 -0.256771 -1.768120 18 6 0 2.655285 -0.987990 1.077174 19 6 0 -5.286950 -0.974757 0.214096 20 6 0 -4.810331 -0.427852 -2.099016 21 6 0 -3.193789 2.528151 1.301899 22 6 0 2.412471 -1.306141 2.384750 23 6 0 -5.696814 -0.783862 -1.096152 24 6 0 3.949633 -0.574728 0.501320 25 6 0 -2.793054 3.643554 -0.419539 26 6 0 5.148114 -0.723124 1.210039 27 6 0 3.983986 -0.018765 -0.783144 28 6 0 6.352228 -0.316814 0.657989 29 6 0 5.183023 0.389013 -1.346156 30 6 0 6.372921 0.242763 -0.624798 31 6 0 7.618197 0.663594 -1.201728 32 1 0 -1.533999 -2.002959 1.054633 33 1 0 -0.303028 1.077066 1.095219 34 1 0 -1.721740 0.427231 1.949168 35 1 0 -0.154815 -2.176429 -1.669807 36 1 0 -1.811694 -2.712805 -1.320761 37 1 0 -0.436246 -3.529557 -0.556752 38 1 0 -1.005259 1.178573 -1.369881 39 1 0 -2.756047 0.014997 -2.535247 40 1 0 -5.984593 -1.252100 0.993837 41 1 0 -5.164892 -0.289030 -3.112975 42 1 0 -3.601861 2.117699 2.214132 43 1 0 3.096826 -1.312789 3.220010 44 1 0 -2.862571 4.390570 -1.196871 45 1 0 5.149724 -1.170919 2.197667 46 1 0 3.056698 0.090705 -1.332896 47 1 0 7.276205 -0.436331 1.212112 48 1 0 5.201990 0.821270 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603191 4.266616 6.291531 0.000000 5 N 5.071065 3.492556 6.085635 2.958893 0.000000 6 N 2.560267 5.325580 8.703582 3.095439 4.803216 7 N 5.961686 4.630775 6.401655 2.828030 1.353237 8 N 7.154717 4.691897 5.976004 4.775380 2.188461 9 N 9.349833 12.805234 15.742137 9.479356 11.038971 10 C 3.851534 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661413 2.935489 6.370877 2.406269 1.449137 13 C 5.012196 2.370434 4.133248 2.419189 2.855184 14 C 3.922263 4.134037 6.402152 2.818227 5.018895 15 C 1.745966 4.153750 7.835825 3.016234 4.308509 16 C 5.231401 1.353049 3.587831 3.733784 3.362908 17 C 6.247533 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243947 9.959480 4.363637 5.646580 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937429 3.555695 5.814138 4.190674 1.341071 22 C 1.716224 6.002642 10.141789 5.113009 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617108 11.111811 5.146909 6.593823 25 C 7.096626 5.170891 6.301269 4.036128 2.088695 26 C 4.708263 8.719840 12.419109 6.528644 7.775146 27 C 4.968185 8.013084 11.033579 4.830050 6.594030 28 C 6.082093 9.986499 13.516880 7.442370 8.778449 29 C 6.286815 9.373216 12.249912 6.000474 7.747575 30 C 6.761083 10.280963 13.441310 7.216832 8.767214 31 C 8.192487 11.673288 14.701657 8.444498 10.004314 32 H 2.777004 2.372487 6.073994 3.303615 4.076894 33 H 3.338441 3.901870 7.420361 2.565136 2.075202 34 H 3.336919 2.312707 6.391721 3.351554 2.059515 35 H 4.386450 4.980967 6.952669 2.527033 5.198399 36 H 4.789854 3.949297 5.472961 3.107544 5.152070 37 H 3.830220 4.650609 7.094708 3.845660 5.928533 38 H 5.213124 4.582600 6.355710 0.972386 2.491090 39 H 6.453397 4.491303 4.493917 2.326342 3.858575 40 H 6.945155 2.570810 2.607633 5.835572 5.078158 41 H 8.347631 5.191295 2.596876 4.752234 5.402232 42 H 5.814316 3.127755 5.824830 4.845488 2.128442 43 H 2.453392 6.810716 11.099975 6.152577 6.675044 44 H 8.044176 6.173552 6.755970 4.637672 3.129481 45 H 4.442693 8.712084 12.664284 7.040837 8.069416 46 H 4.894768 7.377761 10.103999 3.874576 5.876857 47 H 6.784173 10.854064 14.514232 8.489837 9.715269 48 H 7.107572 9.835917 12.359838 6.139590 8.008457 6 7 8 9 10 6 N 0.000000 7 N 5.126897 0.000000 8 N 6.973434 2.255306 0.000000 9 N 7.611104 10.680488 12.748223 0.000000 10 C 3.200166 2.981598 4.423332 10.324801 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541230 2.429310 3.603095 10.334450 1.548933 13 C 4.650007 3.362066 4.201284 11.772539 1.536012 14 C 3.032880 5.406397 6.925541 10.122338 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507930 4.198659 4.377099 12.877832 2.574836 17 C 5.473218 3.653241 4.519142 12.161089 2.547703 18 C 1.378992 6.022140 7.793603 6.865182 4.407849 19 C 6.840791 5.094331 4.849017 14.176874 3.864532 20 C 6.812754 4.642363 4.977046 13.517865 3.841982 21 C 6.040680 2.199887 1.322737 12.280493 3.533175 22 C 2.313651 6.499043 7.976481 7.768108 4.789621 23 C 7.379223 5.254937 5.111224 14.443809 4.328870 24 C 2.457147 6.729915 8.657640 5.389704 5.510397 25 C 6.436816 1.322013 1.355127 11.784946 4.084808 26 C 3.735493 7.964062 9.807262 4.831774 6.813823 27 C 2.838212 6.450307 8.552910 4.833434 5.537758 28 C 4.872700 8.807781 10.731152 3.509084 7.905300 29 C 4.220967 7.461142 9.593809 3.510731 6.830963 30 C 5.068041 8.584744 10.634955 2.595290 7.914011 31 C 6.469445 9.714121 11.780050 1.159790 9.235006 32 H 3.327488 4.962621 5.977131 10.938247 2.141369 33 H 2.951496 2.718516 4.199877 9.345419 2.163476 34 H 3.976319 3.304518 3.917401 10.975204 2.197464 35 H 2.803765 5.331231 7.108109 9.337682 2.827459 36 H 4.066474 5.510926 6.830772 11.083755 2.770463 37 H 3.275007 6.411617 7.883262 10.192341 3.500292 38 H 3.764308 1.996870 4.087491 9.635967 1.934687 39 H 5.242355 3.554708 4.842244 11.456430 2.710671 40 H 7.576869 5.913973 5.370749 15.019889 4.726423 41 H 7.552463 5.229935 5.584481 13.925201 4.710794 42 H 6.364400 3.227649 2.151829 12.875894 3.923153 43 H 3.355993 7.346573 8.722837 7.733455 5.805885 44 H 7.160234 2.101066 2.149709 11.985143 4.924149 45 H 4.091067 8.422490 10.118418 5.633872 7.122908 46 H 2.466968 5.636442 7.806028 5.652138 4.732998 47 H 5.836150 9.788836 11.652424 3.490276 8.894212 48 H 4.853316 7.544951 9.732674 3.492902 7.143002 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491620 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400825 5.887069 4.292275 2.217468 19 C 4.449646 4.387737 2.448794 4.871443 5.830568 20 C 4.739865 4.801619 2.438290 4.685710 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509487 7.016591 5.349863 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159483 6.689246 8.322416 6.587515 4.722763 27 C 5.220292 5.693088 7.001643 5.434506 4.122909 28 C 7.352160 7.800739 9.418726 7.671502 5.972014 29 C 6.581478 6.962034 8.269269 6.702052 5.507723 30 C 7.534777 7.920651 9.396827 7.722610 6.301284 31 C 8.915412 9.243599 10.698147 9.036400 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166127 4.185471 3.545710 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753191 39 H 3.745537 3.883469 2.129417 3.619038 4.932958 40 H 5.164522 5.067022 3.424223 5.655721 6.474242 41 H 5.619640 5.710780 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749560 6.270968 5.561882 43 H 4.950746 5.414062 7.177971 5.814503 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339679 6.909286 8.604572 6.862916 4.847300 46 H 4.573971 5.045180 6.138853 4.715810 3.720027 47 H 8.288871 8.727466 10.410883 8.628958 6.866786 48 H 7.047603 7.361131 8.504313 7.054815 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154206 6.828281 4.223151 4.787210 22 C 6.651570 7.277221 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766029 1.475713 9.249702 9.138943 25 C 4.674014 4.182137 7.305871 5.286758 4.844213 26 C 9.119994 9.130663 2.510379 10.485503 10.497983 27 C 8.066276 7.523135 2.483067 9.373295 8.901622 28 C 10.307851 10.118173 3.780685 11.666207 11.498527 29 C 9.384178 8.687931 3.762728 10.673077 10.054908 30 C 10.427970 9.922272 4.269927 11.753242 11.299919 31 C 11.775238 11.141325 5.705403 13.085548 12.508584 32 H 2.753707 3.842850 4.310542 3.980997 4.812567 33 H 4.137417 4.473399 3.607824 5.461303 5.725705 34 H 2.924685 4.164681 4.682048 4.205563 5.163172 35 H 4.574986 3.832641 4.105478 5.597492 4.991550 36 H 3.392020 2.997362 5.355276 4.177798 3.849482 37 H 4.569210 4.624478 4.322829 5.536293 5.579585 38 H 3.998265 2.880395 4.907307 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638283 7.077419 4.050055 5.152035 43 H 7.568296 8.314301 2.211832 8.912770 9.570698 44 H 5.558712 4.721630 8.034110 6.054352 5.274924 45 H 9.259391 9.532732 2.740655 10.625309 10.872733 46 H 7.287515 6.551006 2.670796 8.552476 7.921236 47 H 11.248263 11.153819 4.655688 12.614230 12.531879 48 H 9.708719 8.758030 4.630040 10.943847 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829257 2.538728 9.780061 0.000000 25 C 2.089990 7.711097 5.337756 8.006605 0.000000 26 C 8.953578 3.033743 11.087590 1.400236 9.207907 27 C 7.896495 3.763316 9.716029 1.400044 7.711878 28 C 9.981728 4.413860 12.185013 2.421472 10.024060 29 C 9.042073 4.946632 10.945729 2.421408 8.664206 30 C 10.022829 5.209765 12.122484 2.794416 9.778681 31 C 11.253611 6.621349 13.393871 4.229915 10.857538 32 H 4.831873 4.222487 4.841600 5.693525 5.970051 33 H 3.241121 3.836209 6.112126 4.600681 3.883502 34 H 2.645704 4.504000 5.151886 5.938405 4.135604 35 H 6.340305 4.877273 5.743002 4.911795 6.511197 36 H 6.021308 5.792502 4.343435 6.409699 6.494503 37 H 6.910460 4.659529 5.958470 5.393188 7.551616 38 H 3.708022 5.652605 5.092814 5.579105 3.189905 39 H 4.607738 7.257091 3.370056 7.384759 4.200479 40 H 4.708905 8.511654 2.161045 9.969466 6.012569 41 H 5.595790 9.416789 2.143682 9.809144 5.324043 42 H 1.080353 6.922715 4.875024 8.198046 3.149385 43 H 7.616023 1.079835 9.810051 2.943347 8.514830 44 H 3.134033 8.550240 5.900663 8.599079 1.080329 45 H 9.170590 2.746969 11.342241 2.161771 9.649696 46 H 7.207765 4.023319 8.800277 2.145806 6.904821 47 H 10.881957 5.078145 13.181353 3.404476 10.986251 48 H 9.309517 5.884899 11.086384 3.404585 8.693376 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741847 4.807034 6.813700 6.044045 6.944265 34 H 7.004607 6.341904 8.210342 7.650906 8.496050 35 H 6.206985 4.750932 7.156704 5.931168 7.039593 36 H 7.668292 6.413796 8.735322 7.651665 8.729700 37 H 6.494821 5.649369 7.607937 6.895980 7.784587 38 H 6.938043 5.164343 7.776957 6.238494 7.474519 39 H 8.777685 6.964126 9.657512 8.036334 9.329510 40 H 11.147364 10.200556 12.376782 11.527553 12.552400 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254217 8.431679 10.364957 9.635258 10.539032 43 H 2.931804 4.299627 4.260700 5.300776 5.285366 44 H 9.803783 8.154063 10.512493 8.987009 10.140310 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257889 3.317151 0.000000 34 H 9.859941 2.596394 1.778836 0.000000 35 H 8.288820 3.058564 4.272302 4.725598 0.000000 36 H 10.016840 2.494692 4.740902 4.534352 1.776170 37 H 9.103438 2.476313 4.895685 4.856779 1.774556 38 H 8.640456 4.034845 2.565181 3.477635 3.474082 39 H 10.479690 4.295671 4.508390 4.620574 3.509665 40 H 13.911373 4.513898 6.141293 4.680249 6.475778 41 H 12.960236 5.787044 6.573647 6.163896 5.544897 42 H 11.818301 4.753979 3.635545 2.542193 6.738445 43 H 6.625758 5.158462 4.667456 5.278379 5.935431 44 H 11.123708 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831616 6.000111 7.059238 6.641275 46 H 4.599205 5.581955 4.261034 5.806777 3.945532 47 H 2.674588 8.949794 7.729735 9.069289 8.158030 48 H 2.675619 8.054465 6.494033 8.154239 6.175024 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131722 4.675445 2.403590 0.000000 40 H 4.990402 6.194780 6.024043 4.948079 0.000000 41 H 4.508952 6.276573 4.742866 2.495743 4.297129 42 H 6.247714 7.042047 4.524317 5.262448 4.303728 43 H 6.831706 5.626775 6.640865 8.315174 9.350492 44 H 7.181756 8.308142 3.714360 4.576924 6.810723 45 H 7.950980 6.659810 7.492084 9.290215 11.199501 46 H 5.617922 5.090124 4.205273 5.936277 9.431954 47 H 9.705034 8.495813 8.823676 10.718791 13.287659 48 H 7.919635 7.341658 6.292777 8.001156 11.855548 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459959 7.592921 0.000000 44 H 5.556149 4.165025 9.356899 0.000000 45 H 11.634945 9.349092 2.297761 10.327145 0.000000 46 H 8.420654 7.811947 4.764489 7.317451 4.293871 47 H 13.172280 11.218709 4.718797 11.484640 2.456188 48 H 10.454772 9.996503 6.316754 8.892928 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624763640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203323056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000342 -0.000002647 -0.000001733 2 9 0.000000267 -0.000001825 -0.000000366 3 9 -0.000000198 0.000001456 0.000000090 4 8 -0.000000187 0.000001285 0.000000465 5 7 -0.000000015 -0.000000698 0.000002538 6 7 -0.000000081 -0.000000407 -0.000001200 7 7 0.000000077 0.000000442 0.000003060 8 7 0.000000121 -0.000000757 0.000004342 9 7 -0.000000355 0.000001561 -0.000000010 10 6 -0.000000016 0.000000111 0.000000069 11 6 0.000000042 -0.000000307 -0.000001398 12 6 0.000000191 -0.000001111 0.000001117 13 6 -0.000000040 0.000000468 0.000000094 14 6 -0.000000139 0.000000910 -0.000002405 15 6 0.000000219 -0.000000914 -0.000001489 16 6 0.000000082 -0.000000492 -0.000000263 17 6 -0.000000256 0.000001808 0.000000312 18 6 0.000000153 -0.000001106 -0.000001344 19 6 -0.000000014 -0.000000222 -0.000000176 20 6 -0.000000266 0.000002167 0.000000328 21 6 0.000000149 -0.000001254 0.000003115 22 6 0.000000286 -0.000002463 -0.000001505 23 6 -0.000000158 0.000001124 0.000000104 24 6 0.000000141 -0.000000559 -0.000001010 25 6 -0.000000032 0.000000433 0.000004189 26 6 0.000000111 -0.000001285 -0.000001345 27 6 -0.000000141 0.000000711 -0.000000448 28 6 0.000000051 -0.000000768 -0.000000896 29 6 -0.000000326 0.000001277 -0.000000380 30 6 -0.000000275 0.000000498 -0.000000455 31 6 0.000000331 0.000001331 -0.000000520 32 1 0.000000128 -0.000001084 -0.000001739 33 1 0.000000160 -0.000001133 0.000001233 34 1 0.000000278 -0.000001983 0.000000757 35 1 -0.000000254 0.000001672 -0.000002100 36 1 -0.000000198 0.000001334 -0.000002433 37 1 -0.000000098 0.000000546 -0.000003455 38 1 -0.000000166 0.000001390 0.000001431 39 1 -0.000000359 0.000002599 0.000000499 40 1 0.000000141 -0.000001006 -0.000000352 41 1 -0.000000435 0.000003205 0.000000519 42 1 0.000000353 -0.000002264 0.000002705 43 1 0.000000456 -0.000003320 -0.000001665 44 1 -0.000000127 0.000001227 0.000004969 45 1 0.000000296 -0.000002226 -0.000001808 46 1 -0.000000169 0.000001247 -0.000000271 47 1 0.000000209 -0.000001236 -0.000001331 48 1 -0.000000277 0.000002265 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000109 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 120 162 163 206 DE= -9.09D-12 DEPred=-1.47D-11 R= 6.20D-01 Trust test= 6.20D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00034 0.00275 0.00316 0.00469 0.00523 Eigenvalues --- 0.00699 0.01007 0.01139 0.01538 0.01681 Eigenvalues --- 0.01797 0.01816 0.01883 0.02048 0.02099 Eigenvalues --- 0.02150 0.02151 0.02182 0.02191 0.02195 Eigenvalues --- 0.02216 0.02218 0.02233 0.02265 0.02273 Eigenvalues --- 0.02283 0.02308 0.02323 0.02381 0.02519 Eigenvalues --- 0.02540 0.02786 0.02884 0.03959 0.04449 Eigenvalues --- 0.05000 0.05305 0.05567 0.05623 0.05640 Eigenvalues --- 0.05682 0.05937 0.06566 0.06946 0.07424 Eigenvalues --- 0.08223 0.08359 0.08587 0.09263 0.12498 Eigenvalues --- 0.13299 0.14751 0.15231 0.15535 0.15734 Eigenvalues --- 0.15889 0.15991 0.16000 0.16008 0.16021 Eigenvalues --- 0.16048 0.16056 0.16182 0.16519 0.16672 Eigenvalues --- 0.17685 0.19878 0.20709 0.21799 0.21919 Eigenvalues --- 0.22384 0.22700 0.23153 0.23593 0.23779 Eigenvalues --- 0.24209 0.24407 0.24707 0.24973 0.25119 Eigenvalues --- 0.25360 0.25510 0.26017 0.26650 0.27404 Eigenvalues --- 0.28895 0.29851 0.30529 0.31714 0.32461 Eigenvalues --- 0.32746 0.33715 0.33811 0.34443 0.34529 Eigenvalues --- 0.34661 0.34751 0.34902 0.35167 0.35390 Eigenvalues --- 0.35503 0.35554 0.35583 0.35676 0.35711 Eigenvalues --- 0.35811 0.35886 0.36093 0.36146 0.36932 Eigenvalues --- 0.38070 0.39653 0.41784 0.42175 0.42938 Eigenvalues --- 0.43517 0.43974 0.45186 0.46134 0.46283 Eigenvalues --- 0.46716 0.47254 0.47459 0.47889 0.48013 Eigenvalues --- 0.49158 0.49456 0.51078 0.51559 0.52275 Eigenvalues --- 0.53540 0.54468 0.55909 0.57710 0.61832 Eigenvalues --- 0.65531 0.71608 1.28271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.39671275D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25924 0.74076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A55 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D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? 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=-4.221151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710322 2.595253 2 9 0 -3.549840 -0.978268 1.772316 3 9 0 -6.993178 -0.952003 -1.392057 4 8 0 -0.814880 0.230119 -1.271334 5 7 0 -2.110117 2.017345 0.699258 6 7 0 1.553253 -1.056712 0.251088 7 7 0 -1.842830 2.724447 -0.423157 8 7 0 -3.649943 3.570787 0.627774 9 7 0 8.624550 1.003985 -1.667034 10 6 0 -1.512284 -0.225093 -0.138759 11 6 0 -0.879971 -1.585515 0.283926 12 6 0 -1.358438 0.815102 0.998572 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816994 -2.562780 -0.894352 15 6 0 0.486862 -1.414895 0.895935 16 6 0 -3.943200 -0.794329 0.490841 17 6 0 -3.470591 -0.256764 -1.768121 18 6 0 2.655286 -0.987985 1.077173 19 6 0 -5.286950 -0.974762 0.214089 20 6 0 -4.810328 -0.427845 -2.099020 21 6 0 -3.193798 2.528144 1.301910 22 6 0 2.412470 -1.306127 2.384751 23 6 0 -5.696812 -0.783861 -1.096158 24 6 0 3.949635 -0.574728 0.501318 25 6 0 -2.793064 3.643555 -0.419523 26 6 0 5.148113 -0.723103 1.210047 27 6 0 3.983993 -0.018791 -0.783157 28 6 0 6.352229 -0.316799 0.657995 29 6 0 5.183031 0.388981 -1.346171 30 6 0 6.372926 0.242752 -0.624803 31 6 0 7.618203 0.663578 -1.201735 32 1 0 -1.533997 -2.002960 1.054629 33 1 0 -0.303034 1.077066 1.095228 34 1 0 -1.721745 0.427225 1.949172 35 1 0 -0.154811 -2.176420 -1.669810 36 1 0 -1.811690 -2.712799 -1.320767 37 1 0 -0.436241 -3.529552 -0.556760 38 1 0 -1.005261 1.178581 -1.369873 39 1 0 -2.756045 0.015009 -2.535246 40 1 0 -5.984594 -1.252109 0.993828 41 1 0 -5.164888 -0.289019 -3.112978 42 1 0 -3.601870 2.117688 2.214141 43 1 0 3.096823 -1.312771 3.220012 44 1 0 -2.862582 4.390574 -1.196852 45 1 0 5.149720 -1.170877 2.197684 46 1 0 3.056708 0.090663 -1.332917 47 1 0 7.276203 -0.436298 1.212127 48 1 0 5.202002 0.821217 -2.340180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071053 3.492557 6.085632 2.958893 0.000000 6 N 2.560267 5.325584 8.703584 3.095441 4.803224 7 N 5.961674 4.630776 6.401651 2.828031 1.353237 8 N 7.154705 4.691897 5.976000 4.775381 2.188461 9 N 9.349834 12.805242 15.742138 9.479360 11.038990 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829668 12 C 3.661402 2.935490 6.370876 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855184 14 C 3.922268 4.134035 6.402153 2.818227 5.018895 15 C 1.745966 4.153751 7.835826 3.016232 4.308509 16 C 5.231399 1.353049 3.587831 3.733784 3.362907 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243950 9.959481 4.363635 5.646582 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394974 4.108410 2.353587 4.132988 4.593523 21 C 5.937416 3.555696 5.814135 4.190675 1.341071 22 C 1.716224 6.002642 10.141790 5.113003 5.860047 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617113 11.111812 5.146909 6.593832 25 C 7.096613 5.170891 6.301265 4.036130 2.088695 26 C 4.708262 8.719842 12.419110 6.528642 7.775143 27 C 4.968186 8.013094 11.033581 4.830057 6.594056 28 C 6.082093 9.986501 13.516881 7.442370 8.778452 29 C 6.286816 9.373226 12.249915 6.000481 7.747603 30 C 6.761083 10.280970 13.441311 7.216835 8.767230 31 C 8.192488 11.673295 14.701659 8.444502 10.004332 32 H 2.777005 2.372486 6.073997 3.303616 4.076893 33 H 3.338427 3.901871 7.420360 2.565136 2.075202 34 H 3.336909 2.312708 6.391720 3.351554 2.059514 35 H 4.386454 4.980966 6.952669 2.527034 5.198400 36 H 4.789859 3.949294 5.472961 3.107545 5.152069 37 H 3.830229 4.650607 7.094709 3.845661 5.928533 38 H 5.213115 4.582600 6.355708 0.972386 2.491091 39 H 6.453394 4.491303 4.493917 2.326342 3.858574 40 H 6.945155 2.570810 2.607633 5.835572 5.078157 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814304 3.127756 5.824829 4.845489 2.128443 43 H 2.453391 6.810716 11.099976 6.152570 6.675035 44 H 8.044164 6.173552 6.755965 4.637674 3.129481 45 H 4.442692 8.712082 12.664285 7.040832 8.069403 46 H 4.894770 7.377774 10.104002 3.874587 5.876896 47 H 6.784172 10.854065 14.514232 8.489835 9.715266 48 H 7.107574 9.835929 12.359841 6.139600 8.008494 6 7 8 9 10 6 N 0.000000 7 N 5.126905 0.000000 8 N 6.973442 2.255307 0.000000 9 N 7.611104 10.680508 12.748247 0.000000 10 C 3.200170 2.981598 4.423332 10.324807 0.000000 11 C 2.490238 4.472453 5.863313 10.042294 1.558599 12 C 3.541237 2.429310 3.603095 10.334465 1.548933 13 C 4.650009 3.362065 4.201284 11.772544 1.536012 14 C 3.032877 5.406398 6.925541 10.122332 2.553259 15 C 1.296654 4.929668 6.483988 8.868019 2.546135 16 C 5.507933 4.198659 4.377099 12.877838 2.574836 17 C 5.473219 3.653238 4.519141 12.161091 2.547703 18 C 1.378992 6.022142 7.793606 6.865182 4.407849 19 C 6.840793 5.094329 4.849015 14.176878 3.864532 20 C 6.812756 4.642360 4.977043 13.517866 3.841982 21 C 6.040688 2.199887 1.322737 12.280514 3.533176 22 C 2.313651 6.499035 7.976473 7.768109 4.789617 23 C 7.379225 5.254934 5.111221 14.443812 4.328870 24 C 2.457148 6.729923 8.657649 5.389704 5.510400 25 C 6.436824 1.322013 1.355127 11.784970 4.084809 26 C 3.735494 7.964059 9.807259 4.831774 6.813822 27 C 2.838211 6.450335 8.552940 4.833434 5.537767 28 C 4.872701 8.807784 10.731155 3.509085 7.905301 29 C 4.220966 7.461172 9.593841 3.510731 6.830971 30 C 5.068041 8.584761 10.634974 2.595290 7.914016 31 C 6.469445 9.714140 11.780072 1.159790 9.235012 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951505 2.718516 4.199877 9.345436 2.163476 34 H 3.976326 3.304518 3.917400 10.975219 2.197464 35 H 2.803761 5.331233 7.108111 9.337674 2.827459 36 H 4.066471 5.510927 6.830772 11.083748 2.770463 37 H 3.275002 6.411618 7.883262 10.192330 3.500292 38 H 3.764312 1.996871 4.087492 9.635977 1.934687 39 H 5.242355 3.554706 4.842243 11.456430 2.710672 40 H 7.576871 5.913971 5.370747 15.019895 4.726423 41 H 7.552464 5.229931 5.584478 13.925200 4.710794 42 H 6.364408 3.227649 2.151829 12.875916 3.923153 43 H 3.355993 7.346563 8.722826 7.733456 5.805881 44 H 7.160241 2.101066 2.149709 11.985168 4.924149 45 H 4.091069 8.422477 10.118402 5.633872 7.122904 46 H 2.466965 5.636484 7.806071 5.652138 4.733011 47 H 5.836151 9.788831 11.652419 3.490276 8.894211 48 H 4.853314 7.544993 9.732719 3.492902 7.143014 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849590 4.491621 17 C 3.561992 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400827 5.887070 4.292275 2.217468 19 C 4.449647 4.387737 2.448794 4.871442 5.830569 20 C 4.739866 4.801618 2.438290 4.685711 6.164758 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543221 6.178595 4.770863 2.436467 23 C 5.074371 5.076029 2.792961 5.197875 6.527210 24 C 4.939033 5.509494 7.016593 5.349860 3.585025 25 C 5.612302 3.474089 4.081518 6.530614 6.170597 26 C 6.159485 6.689245 8.322416 6.587519 4.722764 27 C 5.220290 5.693109 7.001648 5.434493 4.122909 28 C 7.352161 7.800741 9.418727 7.671504 5.972014 29 C 6.581477 6.962055 8.269275 6.702040 5.507723 30 C 7.534777 7.920663 9.396831 7.722604 6.301284 31 C 8.915412 9.243613 10.698151 9.036394 7.718568 32 H 1.093615 2.824082 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062786 35 H 2.166128 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164523 5.067022 3.424223 5.655720 6.474243 41 H 5.619642 5.710778 3.422446 5.384838 7.020061 42 H 4.984795 2.864844 3.749561 6.270968 5.561883 43 H 4.950746 5.414055 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021539 45 H 6.339682 6.909276 8.604570 6.862926 4.847302 46 H 4.573968 5.045211 6.138862 4.715789 3.720025 47 H 8.288873 8.727463 10.410883 8.628963 6.866788 48 H 7.047601 7.361159 8.504321 7.054798 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501180 4.154204 6.828284 4.223149 4.787208 22 C 6.651570 7.277219 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138944 25 C 4.674013 4.182134 7.305873 5.286756 4.844209 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066283 7.523137 2.483068 9.373300 8.901623 28 C 10.307853 10.118173 3.780686 11.666209 11.498527 29 C 9.384185 8.687934 3.762728 10.673083 10.054910 30 C 10.427975 9.922273 4.269927 11.753245 11.299920 31 C 11.775243 11.141327 5.705403 13.085553 12.508585 32 H 2.753708 3.842853 4.310542 3.980999 4.812571 33 H 4.137417 4.473398 3.607828 5.461303 5.725704 34 H 2.924685 4.164681 4.682052 4.205563 5.163172 35 H 4.574984 3.832641 4.105477 5.597491 4.991550 36 H 3.392018 2.997363 5.355275 4.177797 3.849483 37 H 4.569209 4.624480 4.322828 5.536292 5.579586 38 H 3.998264 2.880393 4.907306 5.047641 4.194138 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638282 7.077423 4.050055 5.152034 43 H 7.568295 8.314298 2.211832 8.912770 9.570697 44 H 5.558711 4.721628 8.034112 6.054349 5.274920 45 H 9.259390 9.532731 2.740656 10.625308 10.872733 46 H 7.287524 6.551010 2.670796 8.552483 7.921238 47 H 11.248264 11.153819 4.655689 12.614231 12.531879 48 H 9.708728 8.758034 4.630041 10.943854 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794287 8.840246 0.000000 24 C 7.829266 2.538728 9.780062 0.000000 25 C 2.089990 7.711089 5.337752 8.006613 0.000000 26 C 8.953576 3.033742 11.087591 1.400236 9.207904 27 C 7.896522 3.763318 9.716032 1.400044 7.711907 28 C 9.981731 4.413859 12.185015 2.421472 10.024062 29 C 9.042102 4.946633 10.945732 2.421408 8.664238 30 C 10.022846 5.209765 12.122487 2.794416 9.778700 31 C 11.253631 6.621350 13.393874 4.229915 10.857560 32 H 4.831873 4.222488 4.841603 5.693524 5.970051 33 H 3.241121 3.836202 6.112125 4.600690 3.883502 34 H 2.645704 4.503996 5.151885 5.938413 4.135604 35 H 6.340306 4.877275 5.743002 4.911792 6.511198 36 H 6.021307 5.792505 4.343435 6.409696 6.494503 37 H 6.910460 4.659535 5.958471 5.393183 7.551617 38 H 3.708023 5.652598 5.092813 5.579108 3.189906 39 H 4.607737 7.257088 3.370056 7.384758 4.200477 40 H 4.708904 8.511655 2.161045 9.969470 6.012566 41 H 5.595787 9.416788 2.143682 9.809144 5.324039 42 H 1.080353 6.922710 4.875023 8.198055 3.149384 43 H 7.616013 1.079835 9.810051 2.943347 8.514820 44 H 3.134032 8.550232 5.900659 8.599088 1.080329 45 H 9.170576 2.746966 11.342241 2.161771 9.649681 46 H 7.207804 4.023322 8.800281 2.145806 6.904865 47 H 10.881953 5.078143 13.181354 3.404476 10.986247 48 H 9.309558 5.884901 11.086388 3.404585 8.693423 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523542 8.389466 33 H 5.741846 4.807060 6.813703 6.044071 6.944280 34 H 7.004607 6.341924 8.210345 7.650927 8.496063 35 H 6.206989 4.750917 7.156706 5.931153 7.039587 36 H 7.668296 6.413785 8.735323 7.651653 8.729695 37 H 6.494827 5.649351 7.607939 6.895962 7.784579 38 H 6.938040 5.164358 7.776957 6.238509 7.474527 39 H 8.777684 6.964127 9.657511 8.036335 9.329510 40 H 11.147366 10.200562 12.376784 11.527559 12.552405 41 H 11.190843 9.444740 12.118786 10.519540 11.815030 42 H 9.254216 8.431705 10.364960 9.635286 10.539049 43 H 2.931801 4.299630 4.260699 5.300778 5.285367 44 H 9.803779 8.154093 10.512495 8.987043 10.140329 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257906 3.317150 0.000000 34 H 9.859955 2.596393 1.778836 0.000000 35 H 8.288814 3.058564 4.272304 4.725598 0.000000 36 H 10.016834 2.494692 4.740902 4.534351 1.776170 37 H 9.103428 2.476313 4.895686 4.856779 1.774556 38 H 8.640465 4.034845 2.565181 3.477635 3.474084 39 H 10.479690 4.295673 4.508389 4.620574 3.509666 40 H 13.911378 4.513900 6.141292 4.680249 6.475777 41 H 12.960236 5.787048 6.573646 6.163895 5.544897 42 H 11.818320 4.753978 3.635544 2.542193 6.738446 43 H 6.625759 5.158463 4.667446 5.278373 5.935434 44 H 11.123731 6.907357 4.773285 5.187206 7.119067 45 H 4.584178 6.831618 6.000098 7.059230 6.641286 46 H 4.599204 5.581953 4.261073 5.806806 3.945505 47 H 2.674588 8.949796 7.729732 9.069287 8.158036 48 H 2.675619 8.054464 6.494067 8.154266 6.175003 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131725 4.675447 2.403588 0.000000 40 H 4.990400 6.194779 6.024043 4.948079 0.000000 41 H 4.508955 6.276576 4.742864 2.495743 4.297129 42 H 6.247713 7.042046 4.524318 5.262448 4.303727 43 H 6.831709 5.626782 6.640857 8.315170 9.350493 44 H 7.181757 8.308143 3.714361 4.576923 6.810720 45 H 7.950990 6.659825 7.492076 9.290213 11.199501 46 H 5.617903 5.090095 4.205297 5.936279 9.431962 47 H 9.705039 8.495820 8.823673 10.718790 13.287661 48 H 7.919617 7.341632 6.292799 8.001158 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459957 7.592912 0.000000 44 H 5.556144 4.165025 9.356887 0.000000 45 H 11.634945 9.349078 2.297754 10.327129 0.000000 46 H 8.420654 7.811985 4.764493 7.317495 4.293871 47 H 13.172280 11.218705 4.718794 11.484635 2.456188 48 H 10.454771 9.996542 6.316757 8.892976 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623434578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201993997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3060 1960. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3051 365. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000410 -0.000002708 -0.000001657 2 9 0.000000282 -0.000001812 -0.000000365 3 9 -0.000000152 0.000001457 0.000000094 4 8 -0.000000228 0.000001318 0.000000474 5 7 0.000000108 -0.000000714 0.000002379 6 7 0.000000022 -0.000000274 -0.000001243 7 7 -0.000000101 0.000000382 0.000003181 8 7 0.000000069 -0.000000669 0.000004229 9 7 -0.000000201 0.000001608 -0.000000091 10 6 0.000000013 0.000000176 0.000000007 11 6 0.000000038 -0.000000339 -0.000001434 12 6 0.000000123 -0.000001009 0.000001157 13 6 -0.000000043 0.000000440 0.000000235 14 6 -0.000000141 0.000000938 -0.000002363 15 6 0.000000104 -0.000000936 -0.000001492 16 6 0.000000079 -0.000000472 -0.000000299 17 6 -0.000000296 0.000001794 0.000000234 18 6 0.000000276 -0.000001127 -0.000001186 19 6 -0.000000014 -0.000000214 -0.000000202 20 6 -0.000000220 0.000002170 0.000000314 21 6 0.000000219 -0.000001292 0.000003205 22 6 0.000000262 -0.000002487 -0.000001670 23 6 -0.000000235 0.000001091 0.000000150 24 6 0.000000026 -0.000000575 -0.000001062 25 6 0.000000095 0.000000437 0.000004140 26 6 0.000000070 -0.000001321 -0.000001374 27 6 -0.000000093 0.000000716 -0.000000373 28 6 0.000000156 -0.000000745 -0.000001155 29 6 -0.000000208 0.000001357 -0.000000270 30 6 -0.000000108 0.000000535 -0.000000497 31 6 -0.000000136 0.000001189 -0.000000283 32 1 0.000000101 -0.000001088 -0.000001726 33 1 0.000000159 -0.000001140 0.000001226 34 1 0.000000287 -0.000002014 0.000000781 35 1 -0.000000244 0.000001682 -0.000002113 36 1 -0.000000208 0.000001335 -0.000002431 37 1 -0.000000088 0.000000539 -0.000003449 38 1 -0.000000143 0.000001363 0.000001434 39 1 -0.000000358 0.000002591 0.000000487 40 1 0.000000142 -0.000000996 -0.000000356 41 1 -0.000000427 0.000003190 0.000000522 42 1 0.000000334 -0.000002314 0.000002769 43 1 0.000000420 -0.000003342 -0.000001684 44 1 -0.000000143 0.000001229 0.000004967 45 1 0.000000315 -0.000002297 -0.000001831 46 1 -0.000000189 0.000001330 -0.000000239 47 1 0.000000170 -0.000001316 -0.000001369 48 1 -0.000000302 0.000002332 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 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 120 144 162 163 207 DE= 8.19D-12 DEPred=-4.22D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00114 0.00276 0.00309 0.00425 0.00521 Eigenvalues --- 0.00701 0.00992 0.01120 0.01423 0.01587 Eigenvalues --- 0.01751 0.01811 0.01882 0.02052 0.02099 Eigenvalues --- 0.02138 0.02151 0.02182 0.02189 0.02194 Eigenvalues --- 0.02207 0.02218 0.02234 0.02260 0.02274 Eigenvalues --- 0.02278 0.02294 0.02322 0.02379 0.02489 Eigenvalues --- 0.02535 0.02765 0.02857 0.03926 0.04466 Eigenvalues --- 0.04960 0.05269 0.05564 0.05616 0.05640 Eigenvalues --- 0.05678 0.05896 0.06486 0.06651 0.07198 Eigenvalues --- 0.08015 0.08282 0.08539 0.09261 0.12397 Eigenvalues --- 0.13000 0.14625 0.15187 0.15392 0.15578 Eigenvalues --- 0.15861 0.15934 0.15992 0.16002 0.16016 Eigenvalues --- 0.16047 0.16049 0.16119 0.16271 0.16533 Eigenvalues --- 0.17448 0.19746 0.20753 0.21602 0.21865 Eigenvalues --- 0.22070 0.22711 0.22725 0.23183 0.23735 Eigenvalues --- 0.24149 0.24407 0.24451 0.24976 0.25104 Eigenvalues --- 0.25196 0.25505 0.25869 0.26610 0.27345 Eigenvalues --- 0.28372 0.29404 0.30150 0.31700 0.32252 Eigenvalues --- 0.32718 0.33588 0.33748 0.34366 0.34529 Eigenvalues --- 0.34630 0.34686 0.34847 0.35072 0.35375 Eigenvalues --- 0.35439 0.35504 0.35562 0.35587 0.35676 Eigenvalues --- 0.35717 0.35884 0.36071 0.36152 0.36522 Eigenvalues --- 0.37288 0.39508 0.41708 0.42086 0.42637 Eigenvalues --- 0.43266 0.43821 0.45173 0.45896 0.46307 Eigenvalues --- 0.46672 0.47261 0.47415 0.47834 0.48024 Eigenvalues --- 0.49172 0.49444 0.50473 0.51051 0.52187 Eigenvalues --- 0.53556 0.54161 0.55663 0.56342 0.61682 Eigenvalues --- 0.65045 0.69843 1.28168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.56002507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86637 0.13363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.670044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710326 2.595253 2 9 0 -3.549839 -0.978267 1.772317 3 9 0 -6.993178 -0.952007 -1.392056 4 8 0 -0.814880 0.230119 -1.271334 5 7 0 -2.110115 2.017346 0.699256 6 7 0 1.553252 -1.056711 0.251089 7 7 0 -1.842828 2.724447 -0.423159 8 7 0 -3.649941 3.570790 0.627771 9 7 0 8.624548 1.003987 -1.667034 10 6 0 -1.512284 -0.225092 -0.138759 11 6 0 -0.879971 -1.585514 0.283926 12 6 0 -1.358437 0.815103 0.998571 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816995 -2.562780 -0.894351 15 6 0 0.486862 -1.414895 0.895936 16 6 0 -3.943200 -0.794329 0.490842 17 6 0 -3.470591 -0.256765 -1.768121 18 6 0 2.655286 -0.987986 1.077174 19 6 0 -5.286949 -0.974764 0.214090 20 6 0 -4.810328 -0.427847 -2.099019 21 6 0 -3.193797 2.528147 1.301907 22 6 0 2.412471 -1.306132 2.384751 23 6 0 -5.696812 -0.783863 -1.096158 24 6 0 3.949635 -0.574728 0.501319 25 6 0 -2.793061 3.643556 -0.419526 26 6 0 5.148113 -0.723106 1.210046 27 6 0 3.983991 -0.018786 -0.783154 28 6 0 6.352229 -0.316801 0.657994 29 6 0 5.183029 0.388986 -1.346168 30 6 0 6.372925 0.242754 -0.624803 31 6 0 7.618202 0.663580 -1.201735 32 1 0 -1.533997 -2.002959 1.054630 33 1 0 -0.303033 1.077067 1.095228 34 1 0 -1.721746 0.427227 1.949171 35 1 0 -0.154812 -2.176420 -1.669809 36 1 0 -1.811690 -2.712799 -1.320765 37 1 0 -0.436241 -3.529551 -0.556759 38 1 0 -1.005260 1.178581 -1.369873 39 1 0 -2.756045 0.015008 -2.535246 40 1 0 -5.984594 -1.252111 0.993829 41 1 0 -5.164888 -0.289022 -3.112978 42 1 0 -3.601870 2.117691 2.214138 43 1 0 3.096824 -1.312778 3.220012 44 1 0 -2.862578 4.390575 -1.196856 45 1 0 5.149721 -1.170883 2.197682 46 1 0 3.056705 0.090671 -1.332912 47 1 0 7.276203 -0.436304 1.212124 48 1 0 5.201999 0.821226 -2.340176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603187 4.266616 6.291531 0.000000 5 N 5.071057 3.492558 6.085634 2.958892 0.000000 6 N 2.560267 5.325582 8.703583 3.095440 4.803222 7 N 5.961677 4.630777 6.401655 2.828030 1.353237 8 N 7.154710 4.691900 5.976004 4.775380 2.188461 9 N 9.349834 12.805240 15.742137 9.479359 11.038987 10 C 3.851531 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391567 3.829668 12 C 3.661406 2.935490 6.370877 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922266 4.134034 6.402151 2.818227 5.018895 15 C 1.745966 4.153751 7.835826 3.016233 4.308509 16 C 5.231400 1.353049 3.587831 3.733784 3.362909 17 C 6.247532 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243949 9.959480 4.363636 5.646583 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937422 3.555698 5.814138 4.190674 1.341071 22 C 1.716224 6.002642 10.141790 5.113005 5.860050 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617112 11.111812 5.146910 6.593830 25 C 7.096617 5.170894 6.301270 4.036129 2.088695 26 C 4.708263 8.719841 12.419109 6.528642 7.775144 27 C 4.968186 8.013091 11.033580 4.830055 6.594051 28 C 6.082094 9.986501 13.516881 7.442370 8.778452 29 C 6.286816 9.373224 12.249913 6.000479 7.747598 30 C 6.761083 10.280969 13.441310 7.216834 8.767228 31 C 8.192488 11.673294 14.701658 8.444501 10.004329 32 H 2.777005 2.372485 6.073996 3.303615 4.076893 33 H 3.338432 3.901871 7.420361 2.565136 2.075202 34 H 3.336913 2.312708 6.391720 3.351554 2.059514 35 H 4.386453 4.980965 6.952667 2.527034 5.198400 36 H 4.789857 3.949293 5.472959 3.107546 5.152070 37 H 3.830226 4.650606 7.094707 3.845661 5.928533 38 H 5.213118 4.582601 6.355710 0.972386 2.491090 39 H 6.453396 4.491303 4.493917 2.326342 3.858573 40 H 6.945155 2.570810 2.607633 5.835573 5.078160 41 H 8.347630 5.191295 2.596876 4.752234 5.402231 42 H 5.814310 3.127758 5.824830 4.845488 2.128442 43 H 2.453391 6.810716 11.099976 6.152572 6.675039 44 H 8.044168 6.173555 6.755971 4.637673 3.129481 45 H 4.442693 8.712083 12.664285 7.040834 8.069406 46 H 4.894769 7.377771 10.104000 3.874585 5.876889 47 H 6.784172 10.854065 14.514232 8.489835 9.715267 48 H 7.107574 9.835926 12.359839 6.139598 8.008487 6 7 8 9 10 6 N 0.000000 7 N 5.126902 0.000000 8 N 6.973440 2.255306 0.000000 9 N 7.611104 10.680504 12.748243 0.000000 10 C 3.200169 2.981598 4.423332 10.324806 0.000000 11 C 2.490238 4.472452 5.863312 10.042294 1.558599 12 C 3.541236 2.429310 3.603095 10.334463 1.548933 13 C 4.650008 3.362066 4.201285 11.772543 1.536012 14 C 3.032878 5.406397 6.925541 10.122332 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507932 4.198661 4.377101 12.877836 2.574837 17 C 5.473218 3.653240 4.519141 12.161090 2.547703 18 C 1.378992 6.022141 7.793606 6.865182 4.407850 19 C 6.840792 5.094332 4.849019 14.176877 3.864532 20 C 6.812755 4.642362 4.977045 13.517865 3.841982 21 C 6.040686 2.199887 1.322737 12.280511 3.533176 22 C 2.313651 6.499038 7.976477 7.768109 4.789619 23 C 7.379224 5.254937 5.111224 14.443811 4.328870 24 C 2.457147 6.729921 8.657647 5.389704 5.510399 25 C 6.436821 1.322013 1.355127 11.784965 4.084809 26 C 3.735494 7.964059 9.807260 4.831774 6.813823 27 C 2.838210 6.450329 8.552934 4.833434 5.537765 28 C 4.872701 8.807782 10.731154 3.509085 7.905301 29 C 4.220966 7.461165 9.593835 3.510732 6.830969 30 C 5.068041 8.584757 10.634971 2.595290 7.914015 31 C 6.469445 9.714136 11.780068 1.159790 9.235011 32 H 3.327487 4.962621 5.977132 10.938246 2.141369 33 H 2.951503 2.718516 4.199876 9.345434 2.163476 34 H 3.976325 3.304518 3.917401 10.975217 2.197464 35 H 2.803762 5.331232 7.108109 9.337674 2.827459 36 H 4.066472 5.510927 6.830772 11.083748 2.770464 37 H 3.275003 6.411617 7.883262 10.192330 3.500292 38 H 3.764310 1.996870 4.087491 9.635974 1.934687 39 H 5.242355 3.554707 4.842242 11.456430 2.710672 40 H 7.576870 5.913975 5.370752 15.019893 4.726423 41 H 7.552463 5.229934 5.584479 13.925200 4.710794 42 H 6.364406 3.227649 2.151829 12.875913 3.923153 43 H 3.355992 7.346566 8.722831 7.733457 5.805883 44 H 7.160238 2.101066 2.149709 11.985162 4.924149 45 H 4.091069 8.422478 10.118406 5.633872 7.122905 46 H 2.466965 5.636475 7.806062 5.652138 4.733008 47 H 5.836151 9.788831 11.652420 3.490276 8.894211 48 H 4.853314 7.544984 9.732710 3.492902 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849589 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292274 2.217468 19 C 4.449646 4.387737 2.448794 4.871441 5.830568 20 C 4.739866 4.801619 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454657 6.032435 5.409218 22 C 3.915571 4.543223 6.178596 4.770862 2.436467 23 C 5.074370 5.076030 2.792961 5.197873 6.527209 24 C 4.939033 5.509494 7.016592 5.349860 3.585025 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159484 6.689246 8.322416 6.587518 4.722764 27 C 5.220290 5.693106 7.001647 5.434495 4.122908 28 C 7.352161 7.800742 9.418727 7.671503 5.972014 29 C 6.581477 6.962051 8.269273 6.702041 5.507722 30 C 7.534776 7.920662 9.396830 7.722604 6.301284 31 C 8.915411 9.243612 10.698150 9.036394 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619040 4.932958 40 H 5.164522 5.067023 3.424223 5.655719 6.474242 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749560 6.270968 5.561883 43 H 4.950746 5.414058 7.177969 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339682 6.909279 8.604571 6.862925 4.847302 46 H 4.573968 5.045206 6.138860 4.715791 3.720025 47 H 8.288873 8.727465 10.410883 8.628962 6.866787 48 H 7.047601 7.361155 8.504319 7.054799 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154205 6.828284 4.223152 4.787209 22 C 6.651570 7.277220 1.367455 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766029 1.475713 9.249704 9.138943 25 C 4.674015 4.182136 7.305873 5.286760 4.844212 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066281 7.523137 2.483067 9.373298 8.901622 28 C 10.307853 10.118173 3.780686 11.666209 11.498527 29 C 9.384184 8.687933 3.762728 10.673081 10.054909 30 C 10.427974 9.922273 4.269927 11.753244 11.299919 31 C 11.775242 11.141326 5.705403 13.085551 12.508585 32 H 2.753707 3.842852 4.310542 3.980998 4.812569 33 H 4.137417 4.473398 3.607828 5.461303 5.725704 34 H 2.924685 4.164681 4.682052 4.205563 5.163172 35 H 4.574983 3.832640 4.105477 5.597490 4.991549 36 H 3.392017 2.997363 5.355275 4.177795 3.849482 37 H 4.569209 4.624479 4.322827 5.536291 5.579585 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400899 4.638281 7.077423 4.050057 5.152034 43 H 7.568295 8.314299 2.211832 8.912770 9.570697 44 H 5.558714 4.721630 8.034111 6.054354 5.274924 45 H 9.259390 9.532732 2.740656 10.625309 10.872733 46 H 7.287522 6.551009 2.670796 8.552481 7.921237 47 H 11.248264 11.153819 4.655689 12.614230 12.531878 48 H 9.708725 8.758032 4.630040 10.943852 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829265 2.538728 9.780062 0.000000 25 C 2.089990 7.711092 5.337757 8.006611 0.000000 26 C 8.953577 3.033742 11.087591 1.400236 9.207904 27 C 7.896517 3.763317 9.716031 1.400044 7.711900 28 C 9.981731 4.413860 12.185014 2.421473 10.024061 29 C 9.042097 4.946633 10.945731 2.421408 8.664231 30 C 10.022843 5.209765 12.122486 2.794416 9.778695 31 C 11.253628 6.621350 13.393873 4.229915 10.857555 32 H 4.831873 4.222488 4.841602 5.693524 5.970051 33 H 3.241121 3.836205 6.112126 4.600689 3.883502 34 H 2.645704 4.503999 5.151885 5.938413 4.135604 35 H 6.340306 4.877274 5.743000 4.911792 6.511197 36 H 6.021307 5.792504 4.343433 6.409696 6.494504 37 H 6.910460 4.659531 5.958469 5.393183 7.551616 38 H 3.708022 5.652600 5.092815 5.579107 3.189905 39 H 4.607737 7.257089 3.370056 7.384759 4.200477 40 H 4.708907 8.511655 2.161045 9.969469 6.012571 41 H 5.595788 9.416789 2.143682 9.809144 5.324042 42 H 1.080353 6.922714 4.875024 8.198054 3.149385 43 H 7.616018 1.079835 9.810051 2.943347 8.514824 44 H 3.134033 8.550234 5.900664 8.599085 1.080329 45 H 9.170579 2.746967 11.342241 2.161771 9.649683 46 H 7.207797 4.023321 8.800280 2.145806 6.904856 47 H 10.881954 5.078144 13.181353 3.404476 10.986247 48 H 9.309551 5.884901 11.086387 3.404585 8.693413 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523542 8.389466 33 H 5.741847 4.807056 6.813703 6.044067 6.944278 34 H 7.004608 6.341921 8.210346 7.650924 8.496061 35 H 6.206988 4.750919 7.156705 5.931155 7.039587 36 H 7.668295 6.413786 8.735323 7.651654 8.729695 37 H 6.494825 5.649352 7.607937 6.895963 7.784578 38 H 6.938040 5.164354 7.776957 6.238505 7.474524 39 H 8.777684 6.964126 9.657512 8.036334 9.329510 40 H 11.147365 10.200560 12.376783 11.527557 12.552404 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254217 8.431701 10.364961 9.635282 10.539046 43 H 2.931802 4.299630 4.260700 5.300779 5.285368 44 H 9.803779 8.154086 10.512493 8.987035 10.140324 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257904 3.317149 0.000000 34 H 9.859954 2.596393 1.778836 0.000000 35 H 8.288814 3.058564 4.272303 4.725598 0.000000 36 H 10.016834 2.494692 4.740902 4.534351 1.776170 37 H 9.103428 2.476313 4.895685 4.856779 1.774556 38 H 8.640463 4.034845 2.565181 3.477635 3.474083 39 H 10.479690 4.295673 4.508390 4.620574 3.509666 40 H 13.911377 4.513898 6.141293 4.680249 6.475775 41 H 12.960235 5.787046 6.573646 6.163895 5.544896 42 H 11.818318 4.753978 3.635544 2.542193 6.738445 43 H 6.625760 5.158462 4.667450 5.278377 5.935433 44 H 11.123725 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831618 6.000101 7.059233 6.641284 46 H 4.599205 5.581952 4.261066 5.806801 3.945509 47 H 2.674588 8.949796 7.729733 9.069289 8.158034 48 H 2.675619 8.054463 6.494062 8.154261 6.175006 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131725 4.675447 2.403590 0.000000 40 H 4.990398 6.194778 6.024044 4.948079 0.000000 41 H 4.508954 6.276575 4.742866 2.495743 4.297129 42 H 6.247713 7.042046 4.524317 5.262446 4.303730 43 H 6.831707 5.626778 6.640859 8.315172 9.350493 44 H 7.181757 8.308142 3.714360 4.576922 6.810726 45 H 7.950988 6.659822 7.492077 9.290214 11.199501 46 H 5.617906 5.090098 4.205292 5.936278 9.431960 47 H 9.705038 8.495818 8.823672 10.718791 13.287660 48 H 7.919619 7.341634 6.292794 8.001157 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459958 7.592918 0.000000 44 H 5.556148 4.165025 9.356891 0.000000 45 H 11.634945 9.349082 2.297755 10.327131 0.000000 46 H 8.420653 7.811978 4.764493 7.317486 4.293871 47 H 13.172280 11.218707 4.718795 11.484634 2.456188 48 H 10.454771 9.996535 6.316757 8.892965 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622681860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201241335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3352 2937. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000002633 -0.000001728 2 9 0.000000254 -0.000001810 -0.000000402 3 9 -0.000000200 0.000001462 0.000000092 4 8 -0.000000173 0.000001319 0.000000439 5 7 0.000000142 -0.000000655 0.000002362 6 7 0.000000134 -0.000000316 -0.000001246 7 7 -0.000000061 0.000000423 0.000003193 8 7 0.000000086 -0.000000586 0.000004241 9 7 -0.000000220 0.000001621 -0.000000067 10 6 -0.000000006 0.000000148 0.000000056 11 6 0.000000024 -0.000000348 -0.000001464 12 6 0.000000115 -0.000001006 0.000001116 13 6 -0.000000050 0.000000447 0.000000112 14 6 -0.000000151 0.000000900 -0.000002399 15 6 0.000000041 -0.000000987 -0.000001376 16 6 0.000000067 -0.000000512 -0.000000178 17 6 -0.000000246 0.000001817 0.000000285 18 6 0.000000225 -0.000001156 -0.000001196 19 6 -0.000000002 -0.000000199 -0.000000198 20 6 -0.000000304 0.000002151 0.000000321 21 6 0.000000214 -0.000001388 0.000003143 22 6 0.000000307 -0.000002422 -0.000001645 23 6 -0.000000144 0.000001124 0.000000117 24 6 0.000000042 -0.000000570 -0.000001049 25 6 0.000000033 0.000000339 0.000004186 26 6 0.000000092 -0.000001284 -0.000001386 27 6 -0.000000114 0.000000710 -0.000000399 28 6 0.000000101 -0.000000710 -0.000001098 29 6 -0.000000197 0.000001293 -0.000000264 30 6 -0.000000085 0.000000553 -0.000000518 31 6 -0.000000124 0.000001162 -0.000000310 32 1 0.000000131 -0.000001105 -0.000001718 33 1 0.000000172 -0.000001148 0.000001229 34 1 0.000000275 -0.000002007 0.000000780 35 1 -0.000000243 0.000001684 -0.000002104 36 1 -0.000000208 0.000001339 -0.000002429 37 1 -0.000000094 0.000000541 -0.000003450 38 1 -0.000000174 0.000001368 0.000001441 39 1 -0.000000343 0.000002588 0.000000489 40 1 0.000000145 -0.000000997 -0.000000353 41 1 -0.000000426 0.000003196 0.000000521 42 1 0.000000307 -0.000002270 0.000002789 43 1 0.000000424 -0.000003322 -0.000001698 44 1 -0.000000147 0.000001223 0.000004984 45 1 0.000000303 -0.000002286 -0.000001805 46 1 -0.000000170 0.000001296 -0.000000258 47 1 0.000000172 -0.000001287 -0.000001352 48 1 -0.000000302 0.000002305 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001364 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 0.000000047 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 162 163 208 DE= -1.82D-11 DEPred=-1.67D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 9.78D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00092 0.00276 0.00308 0.00443 0.00521 Eigenvalues --- 0.00701 0.00999 0.01135 0.01487 0.01613 Eigenvalues --- 0.01756 0.01821 0.01882 0.02049 0.02099 Eigenvalues --- 0.02142 0.02151 0.02182 0.02193 0.02195 Eigenvalues --- 0.02210 0.02218 0.02234 0.02262 0.02273 Eigenvalues --- 0.02280 0.02300 0.02316 0.02382 0.02497 Eigenvalues --- 0.02536 0.02774 0.02868 0.03940 0.04462 Eigenvalues --- 0.04973 0.05288 0.05570 0.05622 0.05642 Eigenvalues --- 0.05680 0.05907 0.06543 0.06761 0.07250 Eigenvalues --- 0.08046 0.08285 0.08575 0.09263 0.12450 Eigenvalues --- 0.13079 0.14694 0.15208 0.15506 0.15643 Eigenvalues --- 0.15872 0.15957 0.15992 0.16003 0.16016 Eigenvalues --- 0.16048 0.16050 0.16142 0.16338 0.16529 Eigenvalues --- 0.17499 0.19807 0.20736 0.21736 0.21881 Eigenvalues --- 0.22203 0.22714 0.22924 0.23204 0.23736 Eigenvalues --- 0.24185 0.24417 0.24492 0.24974 0.25114 Eigenvalues --- 0.25233 0.25505 0.25903 0.26587 0.27349 Eigenvalues --- 0.28547 0.29516 0.30205 0.31691 0.32309 Eigenvalues --- 0.32741 0.33669 0.33761 0.34408 0.34529 Eigenvalues --- 0.34655 0.34710 0.34865 0.35150 0.35375 Eigenvalues --- 0.35500 0.35512 0.35575 0.35594 0.35678 Eigenvalues --- 0.35722 0.35900 0.36085 0.36151 0.36635 Eigenvalues --- 0.37360 0.39476 0.41738 0.42128 0.42729 Eigenvalues --- 0.43282 0.43829 0.45168 0.45938 0.46318 Eigenvalues --- 0.46679 0.47262 0.47408 0.47855 0.48031 Eigenvalues --- 0.49178 0.49492 0.50686 0.51054 0.52249 Eigenvalues --- 0.53542 0.54269 0.55773 0.56586 0.61791 Eigenvalues --- 0.65061 0.70256 1.28192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.72073734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31094 0.68906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 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D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 0.00000 -0.88561 D46 -2.96962 0.00000 0.00000 -0.00000 0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 0.00000 1.20677 D48 -3.06491 0.00000 0.00000 -0.00000 0.00000 -3.06491 D49 0.07176 -0.00000 0.00000 0.00000 0.00000 0.07176 D50 1.15600 -0.00000 0.00000 0.00000 0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 0.00000 0.00000 0.00000 0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 0.00000 -0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 0.00000 -0.00000 0.00000 -0.98360 D56 -3.07230 -0.00000 0.00000 -0.00000 0.00000 -3.07230 D57 -1.07046 0.00000 0.00000 -0.00000 0.00000 -1.07046 D58 3.11083 0.00000 0.00000 -0.00000 0.00000 3.11083 D59 1.02213 0.00000 0.00000 -0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 0.00000 -0.00000 0.00000 -3.12345 D61 1.05784 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 0.00000 0.00000 -3.12306 D87 3.13053 0.00000 -0.00000 -0.00000 -0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 -0.00000 0.00396 D89 -2.92871 -0.00000 -0.00000 0.00000 -0.00000 -2.92871 D90 0.21460 -0.00000 -0.00000 0.00000 -0.00000 0.21460 D91 0.22798 -0.00000 -0.00000 0.00000 -0.00000 0.22798 D92 -2.91190 -0.00000 -0.00000 0.00000 0.00000 -2.91190 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.519859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710322 2.595253 2 9 0 -3.549839 -0.978268 1.772316 3 9 0 -6.993178 -0.952005 -1.392056 4 8 0 -0.814880 0.230120 -1.271334 5 7 0 -2.110117 2.017346 0.699257 6 7 0 1.553253 -1.056712 0.251088 7 7 0 -1.842830 2.724447 -0.423158 8 7 0 -3.649943 3.570788 0.627773 9 7 0 8.624550 1.003985 -1.667034 10 6 0 -1.512284 -0.225092 -0.138759 11 6 0 -0.879971 -1.585514 0.283925 12 6 0 -1.358438 0.815103 0.998571 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816994 -2.562780 -0.894352 15 6 0 0.486862 -1.414895 0.895935 16 6 0 -3.943200 -0.794329 0.490842 17 6 0 -3.470591 -0.256764 -1.768121 18 6 0 2.655286 -0.987985 1.077173 19 6 0 -5.286949 -0.974763 0.214090 20 6 0 -4.810328 -0.427846 -2.099019 21 6 0 -3.193798 2.528145 1.301909 22 6 0 2.412470 -1.306128 2.384751 23 6 0 -5.696812 -0.783862 -1.096158 24 6 0 3.949635 -0.574728 0.501319 25 6 0 -2.793064 3.643555 -0.419524 26 6 0 5.148113 -0.723104 1.210047 27 6 0 3.983992 -0.018789 -0.783156 28 6 0 6.352229 -0.316800 0.657995 29 6 0 5.183031 0.388983 -1.346170 30 6 0 6.372926 0.242752 -0.624803 31 6 0 7.618203 0.663578 -1.201735 32 1 0 -1.533997 -2.002960 1.054629 33 1 0 -0.303034 1.077067 1.095228 34 1 0 -1.721745 0.427226 1.949172 35 1 0 -0.154811 -2.176419 -1.669811 36 1 0 -1.811689 -2.712799 -1.320767 37 1 0 -0.436240 -3.529551 -0.556760 38 1 0 -1.005261 1.178581 -1.369873 39 1 0 -2.756045 0.015009 -2.535246 40 1 0 -5.984594 -1.252110 0.993828 41 1 0 -5.164888 -0.289020 -3.112978 42 1 0 -3.601870 2.117689 2.214140 43 1 0 3.096823 -1.312772 3.220012 44 1 0 -2.862582 4.390573 -1.196854 45 1 0 5.149720 -1.170879 2.197683 46 1 0 3.056707 0.090666 -1.332915 47 1 0 7.276203 -0.436301 1.212126 48 1 0 5.202001 0.821220 -2.340179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603185 4.266616 6.291531 0.000000 5 N 5.071054 3.492557 6.085633 2.958893 0.000000 6 N 2.560267 5.325583 8.703583 3.095441 4.803224 7 N 5.961674 4.630776 6.401652 2.828030 1.353237 8 N 7.154706 4.691898 5.976001 4.775380 2.188461 9 N 9.349834 12.805241 15.742139 9.479361 11.038990 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370365 2.391567 3.829668 12 C 3.661403 2.935490 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922268 4.134034 6.402152 2.818227 5.018895 15 C 1.745966 4.153751 7.835826 3.016232 4.308509 16 C 5.231399 1.353049 3.587831 3.733784 3.362908 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243949 9.959481 4.363636 5.646583 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394974 4.108410 2.353587 4.132988 4.593523 21 C 5.937418 3.555697 5.814136 4.190674 1.341071 22 C 1.716224 6.002642 10.141790 5.113004 5.860048 23 C 7.493171 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617112 11.111812 5.146910 6.593832 25 C 7.096614 5.170892 6.301266 4.036129 2.088695 26 C 4.708263 8.719841 12.419110 6.528642 7.775144 27 C 4.968186 8.013093 11.033581 4.830057 6.594055 28 C 6.082093 9.986501 13.516881 7.442370 8.778453 29 C 6.286816 9.373225 12.249915 6.000481 7.747602 30 C 6.761083 10.280970 13.441311 7.216835 8.767230 31 C 8.192488 11.673295 14.701659 8.444502 10.004332 32 H 2.777005 2.372486 6.073996 3.303616 4.076893 33 H 3.338429 3.901871 7.420360 2.565136 2.075202 34 H 3.336909 2.312708 6.391720 3.351554 2.059514 35 H 4.386454 4.980965 6.952668 2.527034 5.198400 36 H 4.789858 3.949294 5.472961 3.107546 5.152069 37 H 3.830229 4.650607 7.094709 3.845661 5.928533 38 H 5.213116 4.582601 6.355709 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326342 3.858574 40 H 6.945155 2.570810 2.607633 5.835572 5.078158 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814305 3.127757 5.824829 4.845489 2.128443 43 H 2.453391 6.810715 11.099975 6.152571 6.675036 44 H 8.044165 6.173553 6.755966 4.637673 3.129481 45 H 4.442692 8.712082 12.664285 7.040833 8.069405 46 H 4.894769 7.377773 10.104002 3.874587 5.876894 47 H 6.784172 10.854065 14.514232 8.489836 9.715267 48 H 7.107574 9.835928 12.359841 6.139600 8.008493 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973442 2.255306 0.000000 9 N 7.611104 10.680508 12.748247 0.000000 10 C 3.200170 2.981598 4.423332 10.324807 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541237 2.429310 3.603095 10.334465 1.548933 13 C 4.650009 3.362065 4.201284 11.772544 1.536012 14 C 3.032877 5.406397 6.925541 10.122331 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546135 16 C 5.507933 4.198659 4.377099 12.877837 2.574837 17 C 5.473219 3.653238 4.519140 12.161091 2.547703 18 C 1.378992 6.022143 7.793606 6.865182 4.407850 19 C 6.840793 5.094330 4.849016 14.176878 3.864532 20 C 6.812756 4.642360 4.977044 13.517866 3.841982 21 C 6.040688 2.199887 1.322737 12.280514 3.533176 22 C 2.313651 6.499036 7.976474 7.768109 4.789618 23 C 7.379225 5.254935 5.111222 14.443812 4.328870 24 C 2.457147 6.729923 8.657649 5.389704 5.510400 25 C 6.436824 1.322013 1.355127 11.784970 4.084808 26 C 3.735494 7.964060 9.807260 4.831774 6.813823 27 C 2.838210 6.450334 8.552939 4.833434 5.537766 28 C 4.872701 8.807784 10.731156 3.509085 7.905301 29 C 4.220966 7.461170 9.593840 3.510732 6.830971 30 C 5.068041 8.584761 10.634974 2.595290 7.914016 31 C 6.469445 9.714140 11.780072 1.159790 9.235012 32 H 3.327487 4.962621 5.977131 10.938246 2.141369 33 H 2.951505 2.718516 4.199877 9.345436 2.163476 34 H 3.976326 3.304518 3.917400 10.975218 2.197464 35 H 2.803762 5.331232 7.108109 9.337674 2.827459 36 H 4.066471 5.510926 6.830772 11.083748 2.770463 37 H 3.275002 6.411617 7.883262 10.192329 3.500292 38 H 3.764312 1.996870 4.087491 9.635977 1.934687 39 H 5.242356 3.554706 4.842242 11.456431 2.710672 40 H 7.576871 5.913972 5.370748 15.019894 4.726423 41 H 7.552464 5.229931 5.584478 13.925201 4.710794 42 H 6.364408 3.227649 2.151829 12.875915 3.923153 43 H 3.355992 7.346564 8.722828 7.733456 5.805881 44 H 7.160241 2.101066 2.149709 11.985168 4.924149 45 H 4.091069 8.422478 10.118404 5.633872 7.122905 46 H 2.466965 5.636482 7.806069 5.652138 4.733010 47 H 5.836151 9.788833 11.652420 3.490276 8.894211 48 H 4.853314 7.544991 9.732717 3.492902 7.143013 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292275 2.217468 19 C 4.449647 4.387737 2.448794 4.871442 5.830568 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543221 6.178595 4.770863 2.436467 23 C 5.074370 5.076029 2.792961 5.197874 6.527209 24 C 4.939033 5.509494 7.016593 5.349860 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159484 6.689245 8.322416 6.587519 4.722764 27 C 5.220290 5.693108 7.001648 5.434493 4.122909 28 C 7.352161 7.800742 9.418727 7.671503 5.972014 29 C 6.581477 6.962054 8.269274 6.702040 5.507722 30 C 7.534776 7.920663 9.396831 7.722604 6.301284 31 C 8.915412 9.243613 10.698151 9.036394 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062787 35 H 2.166128 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164523 5.067022 3.424223 5.655720 6.474243 41 H 5.619641 5.710778 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749561 6.270968 5.561883 43 H 4.950746 5.414056 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021538 45 H 6.339682 6.909277 8.604570 6.862926 4.847302 46 H 4.573968 5.045209 6.138861 4.715789 3.720025 47 H 8.288873 8.727464 10.410883 8.628963 6.866788 48 H 7.047601 7.361158 8.504321 7.054798 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154205 6.828284 4.223150 4.787209 22 C 6.651570 7.277219 1.367455 8.006412 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895897 7.766029 1.475713 9.249704 9.138944 25 C 4.674013 4.182134 7.305874 5.286757 4.844210 26 C 9.119995 9.130663 2.510379 10.485504 10.497983 27 C 8.066282 7.523137 2.483067 9.373300 8.901623 28 C 10.307853 10.118173 3.780686 11.666209 11.498528 29 C 9.384185 8.687934 3.762728 10.673083 10.054910 30 C 10.427975 9.922273 4.269927 11.753245 11.299920 31 C 11.775243 11.141327 5.705403 13.085552 12.508586 32 H 2.753707 3.842852 4.310542 3.980998 4.812570 33 H 4.137417 4.473398 3.607828 5.461303 5.725704 34 H 2.924685 4.164681 4.682052 4.205563 5.163172 35 H 4.574984 3.832640 4.105477 5.597490 4.991549 36 H 3.392018 2.997363 5.355275 4.177796 3.849483 37 H 4.569209 4.624479 4.322827 5.536292 5.579586 38 H 3.998265 2.880394 4.907306 5.047641 4.194139 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400899 4.638282 7.077423 4.050056 5.152035 43 H 7.568294 8.314298 2.211832 8.912770 9.570696 44 H 5.558711 4.721628 8.034113 6.054350 5.274920 45 H 9.259390 9.532732 2.740656 10.625309 10.872733 46 H 7.287524 6.551010 2.670796 8.552483 7.921238 47 H 11.248264 11.153819 4.655689 12.614231 12.531879 48 H 9.708727 8.758034 4.630040 10.943853 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829266 2.538728 9.780062 0.000000 25 C 2.089990 7.711090 5.337753 8.006613 0.000000 26 C 8.953577 3.033742 11.087591 1.400236 9.207905 27 C 7.896521 3.763317 9.716032 1.400044 7.711905 28 C 9.981732 4.413859 12.185015 2.421473 10.024063 29 C 9.042101 4.946633 10.945732 2.421408 8.664237 30 C 10.022846 5.209765 12.122487 2.794416 9.778700 31 C 11.253631 6.621350 13.393874 4.229915 10.857559 32 H 4.831873 4.222488 4.841602 5.693524 5.970051 33 H 3.241121 3.836203 6.112125 4.600690 3.883502 34 H 2.645704 4.503996 5.151885 5.938413 4.135604 35 H 6.340306 4.877275 5.743001 4.911792 6.511197 36 H 6.021307 5.792505 4.343434 6.409696 6.494503 37 H 6.910460 4.659533 5.958470 5.393182 7.551616 38 H 3.708023 5.652599 5.092814 5.579108 3.189905 39 H 4.607737 7.257088 3.370056 7.384759 4.200476 40 H 4.708905 8.511655 2.161045 9.969469 6.012568 41 H 5.595788 9.416788 2.143682 9.809144 5.324039 42 H 1.080353 6.922711 4.875023 8.198055 3.149385 43 H 7.616014 1.079835 9.810050 2.943347 8.514821 44 H 3.134033 8.550233 5.900659 8.599088 1.080329 45 H 9.170577 2.746966 11.342241 2.161771 9.649683 46 H 7.207802 4.023321 8.800281 2.145806 6.904863 47 H 10.881954 5.078144 13.181354 3.404476 10.986248 48 H 9.309556 5.884901 11.086388 3.404585 8.693420 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523542 8.389466 33 H 5.741847 4.807059 6.813704 6.044070 6.944280 34 H 7.004607 6.341923 8.210345 7.650926 8.496062 35 H 6.206989 4.750917 7.156705 5.931154 7.039587 36 H 7.668295 6.413785 8.735323 7.651653 8.729695 37 H 6.494825 5.649350 7.607937 6.895961 7.784577 38 H 6.938041 5.164357 7.776958 6.238508 7.474527 39 H 8.777685 6.964127 9.657512 8.036335 9.329511 40 H 11.147366 10.200562 12.376784 11.527559 12.552405 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254216 8.431704 10.364961 9.635285 10.539048 43 H 2.931802 4.299630 4.260700 5.300778 5.285367 44 H 9.803780 8.154092 10.512496 8.987041 10.140329 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257905 3.317150 0.000000 34 H 9.859955 2.596393 1.778836 0.000000 35 H 8.288813 3.058564 4.272304 4.725598 0.000000 36 H 10.016834 2.494692 4.740902 4.534351 1.776170 37 H 9.103427 2.476313 4.895686 4.856779 1.774556 38 H 8.640465 4.034845 2.565181 3.477635 3.474083 39 H 10.479691 4.295673 4.508390 4.620574 3.509665 40 H 13.911378 4.513899 6.141293 4.680249 6.475776 41 H 12.960236 5.787047 6.573646 6.163895 5.544896 42 H 11.818320 4.753978 3.635544 2.542193 6.738445 43 H 6.625759 5.158463 4.667447 5.278374 5.935434 44 H 11.123730 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831618 6.000100 7.059231 6.641286 46 H 4.599205 5.581953 4.261071 5.806804 3.945506 47 H 2.674588 8.949796 7.729733 9.069288 8.158035 48 H 2.675619 8.054463 6.494065 8.154264 6.175004 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131725 4.675447 2.403589 0.000000 40 H 4.990400 6.194779 6.024043 4.948079 0.000000 41 H 4.508954 6.276576 4.742865 2.495743 4.297129 42 H 6.247713 7.042046 4.524318 5.262447 4.303728 43 H 6.831709 5.626780 6.640857 8.315171 9.350492 44 H 7.181756 8.308142 3.714360 4.576922 6.810721 45 H 7.950989 6.659824 7.492077 9.290214 11.199501 46 H 5.617904 5.090095 4.205296 5.936279 9.431962 47 H 9.705039 8.495819 8.823673 10.718791 13.287661 48 H 7.919618 7.341632 6.292798 8.001158 11.855556 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459957 7.592913 0.000000 44 H 5.556144 4.165025 9.356889 0.000000 45 H 11.634945 9.349080 2.297755 10.327131 0.000000 46 H 8.420654 7.811983 4.764493 7.317493 4.293871 47 H 13.172280 11.218706 4.718795 11.484636 2.456188 48 H 10.454772 9.996540 6.316757 8.892974 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623326317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201885745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2700 1512. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000002848 -0.000001829 2 9 0.000000259 -0.000001775 -0.000000359 3 9 -0.000000210 0.000001395 0.000000082 4 8 -0.000000211 0.000001217 0.000000469 5 7 -0.000000111 -0.000000754 0.000002659 6 7 -0.000000388 -0.000000109 -0.000001083 7 7 0.000000156 0.000000372 0.000002997 8 7 0.000000243 -0.000000792 0.000004334 9 7 -0.000000252 0.000001615 -0.000000109 10 6 -0.000000021 0.000000092 0.000000090 11 6 0.000000077 -0.000000257 -0.000001315 12 6 0.000000198 -0.000001168 0.000001094 13 6 -0.000000074 0.000000508 0.000000079 14 6 -0.000000143 0.000000910 -0.000002382 15 6 0.000000334 -0.000000884 -0.000001584 16 6 0.000000134 -0.000000457 -0.000000289 17 6 -0.000000247 0.000001803 0.000000347 18 6 0.000000074 -0.000001119 -0.000001426 19 6 -0.000000030 -0.000000216 -0.000000171 20 6 -0.000000244 0.000002144 0.000000317 21 6 0.000000078 -0.000001179 0.000003063 22 6 0.000000328 -0.000002652 -0.000001401 23 6 -0.000000146 0.000001137 0.000000115 24 6 0.000000170 -0.000000550 -0.000001021 25 6 -0.000000104 0.000000564 0.000004228 26 6 0.000000313 -0.000001406 -0.000001348 27 6 -0.000000107 0.000000905 -0.000000561 28 6 0.000000103 -0.000000776 -0.000001279 29 6 -0.000000066 0.000001432 -0.000000133 30 6 -0.000000074 0.000000575 -0.000000546 31 6 -0.000000254 0.000001127 -0.000000199 32 1 0.000000145 -0.000001072 -0.000001762 33 1 0.000000153 -0.000001129 0.000001235 34 1 0.000000273 -0.000001960 0.000000743 35 1 -0.000000256 0.000001656 -0.000002098 36 1 -0.000000193 0.000001332 -0.000002428 37 1 -0.000000105 0.000000551 -0.000003455 38 1 -0.000000155 0.000001420 0.000001421 39 1 -0.000000366 0.000002581 0.000000497 40 1 0.000000137 -0.000001003 -0.000000346 41 1 -0.000000436 0.000003178 0.000000511 42 1 0.000000368 -0.000002237 0.000002660 43 1 0.000000514 -0.000003377 -0.000001630 44 1 -0.000000099 0.000001212 0.000004974 45 1 0.000000292 -0.000002365 -0.000001833 46 1 -0.000000227 0.000001352 -0.000000210 47 1 0.000000154 -0.000001363 -0.000001383 48 1 -0.000000344 0.000002367 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000872 RMS 0.000000157 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 120 144 162 163 209 DE= 2.27D-11 DEPred=-2.52D-12 R=-9.02D+00 Trust test=-9.02D+00 RLast= 7.42D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00082 0.00276 0.00441 0.00499 0.00616 Eigenvalues --- 0.00682 0.01031 0.01132 0.01414 0.01538 Eigenvalues --- 0.01756 0.01830 0.01888 0.02037 0.02097 Eigenvalues --- 0.02147 0.02150 0.02177 0.02188 0.02194 Eigenvalues --- 0.02215 0.02218 0.02237 0.02261 0.02268 Eigenvalues --- 0.02280 0.02283 0.02343 0.02382 0.02497 Eigenvalues --- 0.02535 0.02773 0.02846 0.03940 0.04560 Eigenvalues --- 0.05003 0.05263 0.05595 0.05615 0.05658 Eigenvalues --- 0.05682 0.05952 0.06538 0.06896 0.07225 Eigenvalues --- 0.08045 0.08250 0.08319 0.09270 0.12313 Eigenvalues --- 0.13237 0.14329 0.14814 0.15512 0.15671 Eigenvalues --- 0.15898 0.15986 0.15994 0.16003 0.16014 Eigenvalues --- 0.16048 0.16056 0.16147 0.16496 0.16630 Eigenvalues --- 0.17608 0.19117 0.19986 0.21695 0.21865 Eigenvalues --- 0.22273 0.22588 0.22856 0.23183 0.23740 Eigenvalues --- 0.24074 0.24300 0.24474 0.24977 0.25067 Eigenvalues --- 0.25250 0.25496 0.25950 0.26611 0.27392 Eigenvalues --- 0.28223 0.29488 0.29787 0.31780 0.32219 Eigenvalues --- 0.32430 0.33238 0.33748 0.34371 0.34526 Eigenvalues --- 0.34617 0.34714 0.34810 0.35184 0.35391 Eigenvalues --- 0.35500 0.35532 0.35574 0.35651 0.35688 Eigenvalues --- 0.35732 0.35841 0.36098 0.36141 0.36885 Eigenvalues --- 0.37387 0.39463 0.41757 0.42142 0.42824 Eigenvalues --- 0.43236 0.43864 0.44956 0.45891 0.46206 Eigenvalues --- 0.46705 0.47265 0.47404 0.47777 0.47943 Eigenvalues --- 0.48660 0.49382 0.50253 0.51183 0.51760 Eigenvalues --- 0.53562 0.53749 0.55264 0.55965 0.61364 Eigenvalues --- 0.64926 0.71172 1.28440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.60197053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30385 0.69615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.196063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710346 2.595250 2 9 0 -3.549838 -0.978263 1.772319 3 9 0 -6.993180 -0.952000 -1.392049 4 8 0 -0.814879 0.230109 -1.271338 5 7 0 -2.110105 2.017346 0.699250 6 7 0 1.553249 -1.056715 0.251089 7 7 0 -1.842813 2.724443 -0.423167 8 7 0 -3.649923 3.570796 0.627760 9 7 0 8.624538 1.004017 -1.667026 10 6 0 -1.512283 -0.225097 -0.138760 11 6 0 -0.879974 -1.585520 0.283927 12 6 0 -1.358432 0.815100 0.998567 13 6 0 -2.998291 -0.432518 -0.467528 14 6 0 -0.817003 -2.562789 -0.894348 15 6 0 0.486860 -1.414904 0.895935 16 6 0 -3.943200 -0.794327 0.490845 17 6 0 -3.470592 -0.256767 -1.768119 18 6 0 2.655284 -0.987994 1.077173 19 6 0 -5.286950 -0.974758 0.214095 20 6 0 -4.810331 -0.427847 -2.099015 21 6 0 -3.193784 2.528153 1.301899 22 6 0 2.412471 -1.306149 2.384748 23 6 0 -5.696814 -0.783859 -1.096152 24 6 0 3.949631 -0.574729 0.501319 25 6 0 -2.793042 3.643557 -0.419537 26 6 0 5.148111 -0.723108 1.210044 27 6 0 3.983985 -0.018779 -0.783150 28 6 0 6.352224 -0.316796 0.657994 29 6 0 5.183021 0.389001 -1.346163 30 6 0 6.372918 0.242768 -0.624799 31 6 0 7.618193 0.663603 -1.201729 32 1 0 -1.534001 -2.002961 1.054633 33 1 0 -0.303027 1.077060 1.095223 34 1 0 -1.721741 0.427228 1.949169 35 1 0 -0.154820 -2.176432 -1.669808 36 1 0 -1.811699 -2.712806 -1.320760 37 1 0 -0.436252 -3.529561 -0.556754 38 1 0 -1.005254 1.178572 -1.369877 39 1 0 -2.756047 0.015003 -2.535246 40 1 0 -5.984593 -1.252103 0.993835 41 1 0 -5.164892 -0.289022 -3.112974 42 1 0 -3.601860 2.117700 2.214130 43 1 0 3.096825 -1.312799 3.220008 44 1 0 -2.862555 4.390574 -1.196868 45 1 0 5.149721 -1.170892 2.197677 46 1 0 3.056698 0.090678 -1.332907 47 1 0 7.276199 -0.436298 1.212123 48 1 0 5.201989 0.821247 -2.340168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603192 4.266615 6.291530 0.000000 5 N 5.071068 3.492561 6.085637 2.958891 0.000000 6 N 2.560267 5.325579 8.703581 3.095437 4.803214 7 N 5.961686 4.630781 6.401660 2.828028 1.353237 8 N 7.154721 4.691906 5.976009 4.775378 2.188460 9 N 9.349834 12.805231 15.742132 9.479351 11.038960 10 C 3.851535 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116447 6.370363 2.391568 3.829669 12 C 3.661416 2.935490 6.370877 2.406269 1.449137 13 C 5.012197 2.370433 4.133248 2.419189 2.855185 14 C 3.922262 4.134032 6.402149 2.818227 5.018895 15 C 1.745966 4.153749 7.835825 3.016234 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362911 17 C 6.247535 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243946 9.959479 4.363635 5.646577 19 C 6.538403 2.333588 2.343382 4.863911 4.390946 20 C 7.394976 4.108410 2.353587 4.132988 4.593525 21 C 5.937434 3.555703 5.814141 4.190673 1.341071 22 C 1.716224 6.002641 10.141789 5.113007 5.860053 23 C 7.493173 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617107 11.111809 5.146906 6.593818 25 C 7.096627 5.170899 6.301277 4.036126 2.088695 26 C 4.708263 8.719837 12.419107 6.528639 7.775133 27 C 4.968186 8.013084 11.033576 4.830048 6.594031 28 C 6.082094 9.986495 13.516878 7.442365 8.778436 29 C 6.286815 9.373215 12.249909 6.000471 7.747574 30 C 6.761083 10.280961 13.441306 7.216827 8.767206 31 C 8.192488 11.673285 14.701654 8.444493 10.004305 32 H 2.777004 2.372483 6.073994 3.303616 4.076894 33 H 3.338442 3.901871 7.420361 2.565137 2.075202 34 H 3.336924 2.312708 6.391719 3.351554 2.059515 35 H 4.386450 4.980963 6.952665 2.527034 5.198399 36 H 4.789853 3.949291 5.472957 3.107546 5.152070 37 H 3.830219 4.650604 7.094706 3.845661 5.928533 38 H 5.213123 4.582602 6.355713 0.972386 2.491089 39 H 6.453399 4.491303 4.493917 2.326342 3.858572 40 H 6.945156 2.570809 2.607633 5.835572 5.078163 41 H 8.347632 5.191295 2.596875 4.752234 5.402231 42 H 5.814322 3.127762 5.824830 4.845487 2.128442 43 H 2.453391 6.810716 11.099976 6.152576 6.675044 44 H 8.044177 6.173560 6.755979 4.637670 3.129481 45 H 4.442693 8.712081 12.664284 7.040832 8.069400 46 H 4.894769 7.377762 10.103996 3.874577 5.876867 47 H 6.784172 10.854060 14.514229 8.489831 9.715252 48 H 7.107573 9.835916 12.359833 6.139588 8.008460 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973431 2.255306 0.000000 9 N 7.611104 10.680472 12.748207 0.000000 10 C 3.200165 2.981598 4.423332 10.324798 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541229 2.429310 3.603095 10.334445 1.548933 13 C 4.650005 3.362069 4.201287 11.772535 1.536012 14 C 3.032883 5.406397 6.925541 10.122343 2.553259 15 C 1.296654 4.929666 6.483988 8.868018 2.546136 16 C 5.507929 4.198665 4.377106 12.877829 2.574836 17 C 5.473217 3.653242 4.519141 12.161084 2.547703 18 C 1.378992 6.022134 7.793599 6.865182 4.407848 19 C 6.840790 5.094338 4.849025 14.176870 3.864533 20 C 6.812753 4.642366 4.977047 13.517860 3.841982 21 C 6.040679 2.199887 1.322737 12.280482 3.533176 22 C 2.313651 6.499039 7.976480 7.768109 4.789620 23 C 7.379222 5.254942 5.111229 14.443805 4.328870 24 C 2.457148 6.729905 8.657632 5.389704 5.510395 25 C 6.436811 1.322013 1.355127 11.784928 4.084809 26 C 3.735494 7.964045 9.807246 4.831774 6.813819 27 C 2.838210 6.450305 8.552910 4.833434 5.537758 28 C 4.872701 8.807763 10.731134 3.509085 7.905295 29 C 4.220966 7.461136 9.593805 3.510732 6.830961 30 C 5.068041 8.584730 10.634943 2.595290 7.914007 31 C 6.469445 9.714106 11.780036 1.159790 9.235002 32 H 3.327488 4.962621 5.977133 10.938247 2.141369 33 H 2.951494 2.718515 4.199876 9.345414 2.163476 34 H 3.976320 3.304517 3.917401 10.975201 2.197464 35 H 2.803768 5.331231 7.108108 9.337687 2.827459 36 H 4.066476 5.510927 6.830773 11.083759 2.770464 37 H 3.275010 6.411617 7.883263 10.192347 3.500292 38 H 3.764303 1.996868 4.087489 9.635957 1.934687 39 H 5.242354 3.554707 4.842239 11.456425 2.710672 40 H 7.576867 5.913980 5.370759 15.019886 4.726423 41 H 7.552462 5.229937 5.584480 13.925196 4.710794 42 H 6.364400 3.227649 2.151829 12.875887 3.923152 43 H 3.355993 7.346569 8.722836 7.733456 5.805885 44 H 7.160228 2.101066 2.149709 11.985121 4.924149 45 H 4.091069 8.422469 10.118398 5.633872 7.122904 46 H 2.466964 5.636449 7.806037 5.652138 4.733000 47 H 5.836152 9.788813 11.652401 3.490276 8.894207 48 H 4.853314 7.544951 9.732675 3.492902 7.143002 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849588 4.491619 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672102 4.400823 5.887068 4.292278 2.217468 19 C 4.449645 4.387738 2.448794 4.871439 5.830567 20 C 4.739865 4.801618 2.438290 4.685709 6.164758 21 C 4.828280 2.528849 3.454658 6.032435 5.409219 22 C 3.915571 4.543226 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527208 24 C 4.939033 5.509484 7.016589 5.349866 3.585025 25 C 5.612302 3.474089 4.081522 6.530613 6.170596 26 C 6.159485 6.689238 8.322413 6.587523 4.722764 27 C 5.220290 5.693091 7.001641 5.434503 4.122908 28 C 7.352162 7.800730 9.418722 7.671510 5.972015 29 C 6.581477 6.962035 8.269266 6.702051 5.507722 30 C 7.534777 7.920647 9.396824 7.722613 6.301284 31 C 8.915412 9.243595 10.698143 9.036405 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179840 2.621740 34 H 2.744587 1.089074 2.865164 4.224256 3.062788 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422060 2.716992 3.776156 3.753189 39 H 3.745539 3.883467 2.129417 3.619041 4.932959 40 H 5.164521 5.067023 3.424223 5.655716 6.474241 41 H 5.619641 5.710778 3.422446 5.384836 7.020061 42 H 4.984795 2.864843 3.749560 6.270968 5.561885 43 H 4.950746 5.414062 7.177971 5.814503 3.496235 44 H 6.468159 4.457167 4.879813 7.254313 7.021537 45 H 6.339683 6.909275 8.604569 6.862928 4.847303 46 H 4.573968 5.045189 6.138853 4.715801 3.720024 47 H 8.288874 8.727455 10.410879 8.628969 6.866788 48 H 7.047601 7.361135 8.504311 7.054810 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501186 4.154204 6.828279 4.223156 4.787209 22 C 6.651570 7.277221 1.367455 8.006412 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766027 1.475713 9.249700 9.138941 25 C 4.674021 4.182138 7.305865 5.286767 4.844216 26 C 9.119991 9.130661 2.510379 10.485501 10.497981 27 C 8.066275 7.523132 2.483067 9.373293 8.901619 28 C 10.307848 10.118169 3.780686 11.666205 11.498524 29 C 9.384176 8.687928 3.762728 10.673075 10.054904 30 C 10.427967 9.922268 4.269927 11.753239 11.299915 31 C 11.775235 11.141321 5.705403 13.085545 12.508580 32 H 2.753705 3.842851 4.310543 3.980996 4.812568 33 H 4.137417 4.473398 3.607822 5.461304 5.725704 34 H 2.924685 4.164680 4.682049 4.205563 5.163170 35 H 4.574982 3.832640 4.105481 5.597488 4.991548 36 H 3.392015 2.997363 5.355278 4.177793 3.849481 37 H 4.569207 4.624479 4.322832 5.536289 5.579585 38 H 3.998267 2.880397 4.907301 5.047645 4.194142 39 H 3.349861 1.083013 6.583167 3.865744 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400901 4.638279 7.077419 4.050058 5.152032 43 H 7.568296 8.314300 2.211832 8.912770 9.570698 44 H 5.558719 4.721632 8.034103 6.054362 5.274929 45 H 9.259389 9.532731 2.740656 10.625307 10.872732 46 H 7.287515 6.551004 2.670796 8.552475 7.921233 47 H 11.248260 11.153816 4.655689 12.614227 12.531876 48 H 9.708717 8.758026 4.630040 10.943844 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829252 2.538728 9.780059 0.000000 25 C 2.089991 7.711094 5.337763 8.006594 0.000000 26 C 8.953566 3.033742 11.087588 1.400236 9.207888 27 C 7.896496 3.763317 9.716027 1.400044 7.711874 28 C 9.981714 4.413860 12.185011 2.421473 10.024039 29 C 9.042072 4.946633 10.945726 2.421408 8.664199 30 C 10.022820 5.209765 12.122481 2.794416 9.778666 31 C 11.253601 6.621350 13.393868 4.229915 10.857521 32 H 4.831875 4.222487 4.841600 5.693525 5.970052 33 H 3.241121 3.836208 6.112126 4.600677 3.883501 34 H 2.645705 4.504002 5.151884 5.938405 4.135604 35 H 6.340305 4.877274 5.742999 4.911799 6.511196 36 H 6.021308 5.792503 4.343431 6.409702 6.494504 37 H 6.910461 4.659530 5.958468 5.393192 7.551616 38 H 3.708021 5.652601 5.092818 5.579098 3.189903 39 H 4.607734 7.257091 3.370056 7.384757 4.200476 40 H 4.708912 8.511654 2.161045 9.969465 6.012579 41 H 5.595787 9.416789 2.143682 9.809142 5.324045 42 H 1.080353 6.922718 4.875023 8.198043 3.149385 43 H 7.616024 1.079835 9.810051 2.943347 8.514827 44 H 3.134033 8.550235 5.900671 8.599067 1.080329 45 H 9.170574 2.746967 11.342240 2.161771 9.649673 46 H 7.207775 4.023321 8.800275 2.145806 6.904828 47 H 10.881939 5.078144 13.181351 3.404476 10.986225 48 H 9.309521 5.884901 11.086381 3.404585 8.693375 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074220 7.523542 8.389467 33 H 5.741837 4.807038 6.813690 6.044047 6.944260 34 H 7.004602 6.341908 8.210336 7.650909 8.496048 35 H 6.206994 4.750930 7.156713 5.931167 7.039598 36 H 7.668300 6.413794 8.735329 7.651664 8.729704 37 H 6.494833 5.649365 7.607948 6.895978 7.784592 38 H 6.938032 5.164340 7.776945 6.238488 7.474509 39 H 8.777683 6.964123 9.657509 8.036330 9.329506 40 H 11.147362 10.200555 12.376779 11.527551 12.552398 41 H 11.190841 9.444736 12.118784 10.519536 11.815027 42 H 9.254208 8.431682 10.364947 9.635259 10.539026 43 H 2.931802 4.299630 4.260700 5.300778 5.285367 44 H 9.803761 8.154058 10.512469 8.987000 10.140291 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257884 3.317149 0.000000 34 H 9.859939 2.596394 1.778836 0.000000 35 H 8.288825 3.058563 4.272303 4.725599 0.000000 36 H 10.016844 2.494692 4.740902 4.534351 1.776170 37 H 9.103444 2.476313 4.895685 4.856780 1.774556 38 H 8.640446 4.034845 2.565180 3.477634 3.474083 39 H 10.479685 4.295673 4.508390 4.620573 3.509666 40 H 13.911370 4.513896 6.141293 4.680248 6.475773 41 H 12.960231 5.787046 6.573647 6.163894 5.544895 42 H 11.818294 4.753980 3.635545 2.542193 6.738444 43 H 6.625759 5.158462 4.667455 5.278382 5.935433 44 H 11.123687 6.907358 4.773284 5.187207 7.119064 45 H 4.584178 6.831620 6.000095 7.059230 6.641288 46 H 4.599205 5.581952 4.261046 5.806787 3.945522 47 H 2.674588 8.949797 7.729721 9.069281 8.158042 48 H 2.675619 8.054463 6.494039 8.154244 6.175019 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811595 0.000000 39 H 3.131727 4.675448 2.403592 0.000000 40 H 4.990396 6.194775 6.024046 4.948079 0.000000 41 H 4.508953 6.276575 4.742868 2.495743 4.297129 42 H 6.247713 7.042047 4.524315 5.262443 4.303732 43 H 6.831706 5.626775 6.640861 8.315174 9.350492 44 H 7.181758 8.308142 3.714358 4.576922 6.810734 45 H 7.950992 6.659827 7.492072 9.290214 11.199499 46 H 5.617914 5.090112 4.205275 5.936274 9.431953 47 H 9.705044 8.495828 8.823662 10.718788 13.287656 48 H 7.919630 7.341651 6.292775 8.001151 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050902 0.000000 43 H 10.459959 7.592924 0.000000 44 H 5.556152 4.165025 9.356894 0.000000 45 H 11.634945 9.349078 2.297755 10.327120 0.000000 46 H 8.420650 7.811958 4.764493 7.317457 4.293871 47 H 13.172278 11.218694 4.718795 11.484610 2.456188 48 H 10.454766 9.996508 6.316757 8.892924 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624920111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203479631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2387 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000267 -0.000002593 -0.000001843 2 9 0.000000201 -0.000001824 -0.000000443 3 9 -0.000000229 0.000001424 0.000000092 4 8 -0.000000084 0.000001222 0.000000433 5 7 0.000000147 -0.000000759 0.000002510 6 7 0.000000113 -0.000000401 -0.000001191 7 7 0.000000010 0.000000508 0.000003111 8 7 0.000000145 -0.000000670 0.000004250 9 7 -0.000000257 0.000001553 -0.000000045 10 6 -0.000000061 0.000000098 0.000000134 11 6 0.000000005 -0.000000251 -0.000001389 12 6 0.000000225 -0.000001063 0.000001097 13 6 -0.000000113 0.000000525 -0.000000122 14 6 -0.000000126 0.000000836 -0.000002484 15 6 0.000000134 -0.000000901 -0.000001307 16 6 0.000000056 -0.000000505 -0.000000052 17 6 -0.000000188 0.000001822 0.000000421 18 6 0.000000002 -0.000001157 -0.000001388 19 6 0.000000086 -0.000000223 -0.000000131 20 6 -0.000000362 0.000002138 0.000000353 21 6 0.000000194 -0.000001377 0.000003038 22 6 0.000000372 -0.000002442 -0.000001472 23 6 -0.000000079 0.000001174 -0.000000003 24 6 0.000000111 -0.000000540 -0.000001011 25 6 -0.000000152 0.000000411 0.000004264 26 6 0.000000241 -0.000001246 -0.000001347 27 6 -0.000000135 0.000000768 -0.000000569 28 6 0.000000006 -0.000000794 -0.000000996 29 6 -0.000000201 0.000001260 -0.000000202 30 6 -0.000000085 0.000000579 -0.000000573 31 6 -0.000000078 0.000001200 -0.000000373 32 1 0.000000162 -0.000001094 -0.000001742 33 1 0.000000175 -0.000001141 0.000001261 34 1 0.000000269 -0.000002016 0.000000759 35 1 -0.000000235 0.000001694 -0.000002106 36 1 -0.000000169 0.000001338 -0.000002411 37 1 -0.000000103 0.000000557 -0.000003452 38 1 -0.000000222 0.000001405 0.000001441 39 1 -0.000000352 0.000002589 0.000000510 40 1 0.000000123 -0.000001018 -0.000000352 41 1 -0.000000439 0.000003200 0.000000510 42 1 0.000000303 -0.000002216 0.000002740 43 1 0.000000451 -0.000003312 -0.000001675 44 1 -0.000000124 0.000001215 0.000004982 45 1 0.000000293 -0.000002289 -0.000001805 46 1 -0.000000170 0.000001306 -0.000000233 47 1 0.000000188 -0.000001308 -0.000001357 48 1 -0.000000316 0.000002320 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001364 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 0.000000068 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 120 162 163 210 DE= 2.73D-12 DEPred=-3.20D-11 R=-8.54D-02 Trust test=-8.54D-02 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00079 0.00146 0.00279 0.00443 0.00503 Eigenvalues --- 0.00673 0.01001 0.01123 0.01441 0.01537 Eigenvalues --- 0.01731 0.01835 0.01887 0.02038 0.02096 Eigenvalues --- 0.02143 0.02150 0.02175 0.02187 0.02194 Eigenvalues --- 0.02213 0.02218 0.02234 0.02262 0.02268 Eigenvalues --- 0.02279 0.02283 0.02343 0.02381 0.02504 Eigenvalues --- 0.02534 0.02768 0.02863 0.03939 0.04478 Eigenvalues --- 0.05011 0.05261 0.05537 0.05616 0.05621 Eigenvalues --- 0.05680 0.05951 0.06554 0.06805 0.07308 Eigenvalues --- 0.08015 0.08262 0.08325 0.09271 0.12317 Eigenvalues --- 0.13260 0.14453 0.14818 0.15515 0.15697 Eigenvalues --- 0.15901 0.15990 0.15999 0.16003 0.16014 Eigenvalues --- 0.16049 0.16056 0.16154 0.16513 0.16707 Eigenvalues --- 0.17644 0.19319 0.19973 0.21678 0.21846 Eigenvalues --- 0.22337 0.22646 0.22961 0.23213 0.23714 Eigenvalues --- 0.24053 0.24347 0.24471 0.24976 0.25061 Eigenvalues --- 0.25251 0.25488 0.25976 0.26541 0.27359 Eigenvalues --- 0.28363 0.29501 0.29890 0.31773 0.32284 Eigenvalues --- 0.32463 0.33305 0.33742 0.34379 0.34526 Eigenvalues --- 0.34607 0.34723 0.34815 0.35167 0.35388 Eigenvalues --- 0.35500 0.35533 0.35576 0.35653 0.35699 Eigenvalues --- 0.35743 0.35857 0.36102 0.36137 0.36943 Eigenvalues --- 0.37590 0.39504 0.41759 0.42120 0.42834 Eigenvalues --- 0.43267 0.43878 0.44979 0.45941 0.46204 Eigenvalues --- 0.46718 0.47252 0.47447 0.47815 0.47953 Eigenvalues --- 0.48694 0.49404 0.50489 0.51267 0.51768 Eigenvalues --- 0.53605 0.53864 0.55322 0.55993 0.61449 Eigenvalues --- 0.65032 0.71435 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.47918743D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73451 0.26549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00001 -0.00001 3.29939 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24320 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60591 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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3.14078 0.00000 0.00000 0.00001 0.00001 3.14079 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00001 0.00001 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00001 -0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.113605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710195 2.595291 2 9 0 -3.549864 -0.978307 1.772300 3 9 0 -6.993158 -0.952073 -1.392119 4 8 0 -0.814877 0.230156 -1.271303 5 7 0 -2.110171 2.017349 0.699284 6 7 0 1.553263 -1.056673 0.251106 7 7 0 -1.842861 2.724480 -0.423108 8 7 0 -3.650018 3.570774 0.627789 9 7 0 8.624589 1.003794 -1.667121 10 6 0 -1.512292 -0.225075 -0.138742 11 6 0 -0.879956 -1.585483 0.283944 12 6 0 -1.358483 0.815112 0.998600 13 6 0 -2.998294 -0.432522 -0.467535 14 6 0 -0.816940 -2.562745 -0.894337 15 6 0 0.486869 -1.414831 0.895963 16 6 0 -3.943209 -0.794360 0.490823 17 6 0 -3.470579 -0.256762 -1.768129 18 6 0 2.655291 -0.987919 1.077192 19 6 0 -5.286950 -0.974814 0.214049 20 6 0 -4.810310 -0.427862 -2.099048 21 6 0 -3.193880 2.528120 1.301912 22 6 0 2.412472 -1.306010 2.384783 23 6 0 -5.696799 -0.783905 -1.096203 24 6 0 3.949646 -0.574699 0.501323 25 6 0 -2.793109 3.643575 -0.419480 26 6 0 5.148133 -0.723155 1.210019 27 6 0 3.983998 -0.018730 -0.783139 28 6 0 6.352256 -0.316902 0.657947 29 6 0 5.183044 0.388992 -1.346173 30 6 0 6.372950 0.242679 -0.624840 31 6 0 7.618234 0.663440 -1.201801 32 1 0 -1.533978 -2.002946 1.054641 33 1 0 -0.303085 1.077090 1.095287 34 1 0 -1.721809 0.427218 1.949187 35 1 0 -0.154747 -2.176371 -1.669780 36 1 0 -1.811624 -2.712778 -1.320771 37 1 0 -0.436179 -3.529511 -0.556739 38 1 0 -1.005276 1.178615 -1.369839 39 1 0 -2.756026 0.015028 -2.535241 40 1 0 -5.984601 -1.252185 0.993773 41 1 0 -5.164859 -0.289032 -3.113010 42 1 0 -3.601977 2.117645 2.214124 43 1 0 3.096823 -1.312618 3.220045 44 1 0 -2.862611 4.390610 -1.196794 45 1 0 5.149739 -1.170961 2.197642 46 1 0 3.056705 0.090782 -1.332874 47 1 0 7.276239 -0.436469 1.212049 48 1 0 5.202012 0.821250 -2.340173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749422 4.676591 0.000000 4 O 4.603151 4.266621 6.291535 0.000000 5 N 5.070996 3.492568 6.085637 2.958895 0.000000 6 N 2.560266 5.325606 8.703587 3.095440 4.803252 7 N 5.961610 4.630800 6.401685 2.828045 1.353238 8 N 7.154651 4.691916 5.976015 4.775385 2.188462 9 N 9.349833 12.805298 15.742143 9.479384 11.039124 10 C 3.851505 2.893292 5.669159 1.405815 2.467430 11 C 2.835543 3.116452 6.370371 2.391563 3.829665 12 C 3.661350 2.935493 6.370874 2.406271 1.449137 13 C 5.012186 2.370437 4.133247 2.419193 2.855187 14 C 3.922286 4.134038 6.402165 2.818227 5.018898 15 C 1.745963 4.153761 7.835832 3.016217 4.308499 16 C 5.231400 1.353048 3.587831 3.733789 3.362913 17 C 6.247524 3.614077 3.610180 2.745301 3.620831 18 C 2.535067 6.243975 9.959485 4.363623 5.646599 19 C 6.538407 2.333586 2.343382 4.863914 4.390946 20 C 7.394975 4.108412 2.353587 4.132993 4.593525 21 C 5.937369 3.555703 5.814126 4.190672 1.341071 22 C 1.716226 6.002664 10.141801 5.112979 5.860027 23 C 7.493177 3.588234 1.340296 4.989202 4.892309 24 C 3.982660 7.617148 11.111817 5.146909 6.593883 25 C 7.096551 5.170916 6.301302 4.036141 2.088696 26 C 4.708265 8.719887 12.419117 6.528649 7.775230 27 C 4.968182 8.013123 11.033582 4.830057 6.594096 28 C 6.082095 9.986552 13.516888 7.442384 8.778560 29 C 6.286812 9.373263 12.249916 6.000491 7.747672 30 C 6.761082 10.281017 13.441316 7.216850 8.767331 31 C 8.192487 11.673347 14.701662 8.444521 10.004453 32 H 2.777014 2.372491 6.074011 3.303614 4.076891 33 H 3.338347 3.901869 7.420361 2.565147 2.075203 34 H 3.336873 2.312699 6.391704 3.351554 2.059513 35 H 4.386455 4.980972 6.952687 2.527039 5.198407 36 H 4.789879 3.949298 5.472975 3.107541 5.152073 37 H 3.830264 4.650602 7.094718 3.845661 5.928532 38 H 5.213071 4.582606 6.355710 0.972387 2.491092 39 H 6.453380 4.491303 4.493918 2.326344 3.858571 40 H 6.945168 2.570808 2.607630 5.835576 5.078167 41 H 8.347632 5.191297 2.596876 4.752240 5.402231 42 H 5.814274 3.127754 5.824797 4.845487 2.128446 43 H 2.453396 6.810740 11.099989 6.152541 6.675006 44 H 8.044098 6.173582 6.756022 4.637688 3.129481 45 H 4.442695 8.712126 12.664290 7.040835 8.069492 46 H 4.894762 7.377792 10.103999 3.874579 5.876899 47 H 6.784177 10.854123 14.514242 8.489852 9.715393 48 H 7.107569 9.835964 12.359840 6.139612 8.008557 6 7 8 9 10 6 N 0.000000 7 N 5.126923 0.000000 8 N 6.973470 2.255307 0.000000 9 N 7.611096 10.680630 12.748411 0.000000 10 C 3.200182 2.981612 4.423336 10.324845 0.000000 11 C 2.490236 4.472459 5.863314 10.042280 1.558597 12 C 3.541270 2.429313 3.603096 10.334573 1.548933 13 C 4.650019 3.362091 4.201291 11.772570 1.536014 14 C 3.032846 5.406415 6.925550 10.122247 2.553261 15 C 1.296655 4.929654 6.483981 8.868012 2.546131 16 C 5.507946 4.198685 4.377112 12.877874 2.574838 17 C 5.473222 3.653265 4.519142 12.161098 2.547703 18 C 1.378989 6.022141 7.793623 6.865180 4.407855 19 C 6.840803 5.094358 4.849030 14.176904 3.864532 20 C 6.812759 4.642390 4.977048 13.517866 3.841984 21 C 6.040720 2.199887 1.322736 12.280673 3.533172 22 C 2.313652 6.498997 7.976455 7.768110 4.789611 23 C 7.379230 5.254964 5.111231 14.443821 4.328870 24 C 2.457145 6.729955 8.657703 5.389701 5.510417 25 C 6.436844 1.322013 1.355125 11.785113 4.084820 26 C 3.735484 7.964126 9.807358 4.831773 6.813847 27 C 2.838215 6.450357 8.552979 4.833432 5.537782 28 C 4.872691 8.807873 10.731282 3.509085 7.905331 29 C 4.220966 7.461226 9.593916 3.510730 6.830995 30 C 5.068035 8.584846 10.635091 2.595290 7.914046 31 C 6.469437 9.714246 11.780216 1.159790 9.235046 32 H 3.327485 4.962630 5.977137 10.938234 2.141369 33 H 2.951545 2.718516 4.199877 9.345568 2.163480 34 H 3.976368 3.304519 3.917400 10.975339 2.197460 35 H 2.803716 5.331253 7.108122 9.337569 2.827466 36 H 4.066442 5.510948 6.830783 11.083656 2.770462 37 H 3.274968 6.411631 7.883267 10.192219 3.500291 38 H 3.764320 1.996884 4.087493 9.636039 1.934686 39 H 5.242351 3.554730 4.842242 11.456426 2.710670 40 H 7.576884 5.914002 5.370768 15.019928 4.726425 41 H 7.552464 5.229961 5.584480 13.925189 4.710797 42 H 6.364450 3.227650 2.151825 12.876088 3.923148 43 H 3.355992 7.346510 8.722796 7.733457 5.805872 44 H 7.160255 2.101064 2.149708 11.985303 4.924163 45 H 4.091052 8.422544 10.118508 5.633874 7.122925 46 H 2.466979 5.636470 7.806066 5.652136 4.733017 47 H 5.836139 9.788939 11.652573 3.490276 8.894246 48 H 4.853318 7.545042 9.732785 3.492901 7.143037 11 12 13 14 15 11 C 0.000000 12 C 2.550016 0.000000 13 C 2.526142 2.528857 0.000000 14 C 1.532109 3.909783 3.078687 0.000000 15 C 1.507282 2.896292 3.869162 2.494554 0.000000 16 C 3.170519 3.086915 1.393643 3.849599 4.491627 17 C 3.561998 3.642067 1.394809 3.622550 4.909165 18 C 3.672098 4.400850 5.887076 4.292248 2.217466 19 C 4.449651 4.387734 2.448792 4.871451 5.830575 20 C 4.739875 4.801616 2.438291 4.685729 6.164763 21 C 4.828274 2.528849 3.454648 6.032434 5.409212 22 C 3.915573 4.543211 6.178598 4.770861 2.436468 23 C 5.074377 5.076026 2.792960 5.197888 6.527215 24 C 4.939028 5.509546 7.016606 5.349817 3.585023 25 C 5.612308 3.474090 4.081540 6.530631 6.170585 26 C 6.159471 6.689321 8.322435 6.587451 4.722757 27 C 5.220290 5.693153 7.001659 5.434463 4.122911 28 C 7.352147 7.800833 9.418750 7.671425 5.972007 29 C 6.581474 6.962119 8.269291 6.701993 5.507723 30 C 7.534766 7.920750 9.396852 7.722535 6.301280 31 C 8.915399 9.243713 10.698175 9.036314 7.718562 32 H 1.093615 2.824073 2.632009 2.150822 2.110658 33 H 2.842597 1.091717 3.462006 4.179839 2.621723 34 H 2.744580 1.089074 2.865154 4.224251 3.062790 35 H 2.166128 4.185475 3.545724 1.090457 2.752208 36 H 2.171154 4.246273 2.708462 1.092590 3.446976 37 H 2.164008 4.705898 4.020414 1.092514 2.726578 38 H 3.223498 2.422064 2.716989 3.776155 3.753175 39 H 3.745541 3.883464 2.129415 3.619052 4.932953 40 H 5.164528 5.067022 3.424223 5.655727 6.474252 41 H 5.619651 5.710777 3.422446 5.384857 7.020065 42 H 4.984792 2.864848 3.749543 6.270966 5.561888 43 H 4.950750 5.414038 7.177971 5.814508 3.496236 44 H 6.468168 4.457168 4.879839 7.254337 7.021524 45 H 6.339661 6.909352 8.604586 6.862847 4.847288 46 H 4.573977 5.045226 6.138865 4.715787 3.720033 47 H 8.288856 8.727568 10.410910 8.628874 6.866779 48 H 7.047602 7.361219 8.504336 7.054761 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369653 0.000000 18 C 6.627329 6.793874 0.000000 19 C 1.383766 2.782774 7.989016 0.000000 20 C 2.755652 1.390562 8.132488 2.424203 0.000000 21 C 3.501176 4.154189 6.828311 4.223142 4.787192 22 C 6.651582 7.277217 1.367456 8.006427 8.546605 23 C 2.365129 2.384412 8.632652 1.386067 1.385037 24 C 7.895918 7.766031 1.475714 9.249720 9.138945 25 C 4.674039 4.182158 7.305876 5.286786 4.844238 26 C 9.120023 9.130667 2.510379 10.485526 10.497986 27 C 8.066299 7.523136 2.483067 9.373311 8.901621 28 C 10.307885 10.118179 3.780685 11.666233 11.498531 29 C 9.384208 8.687936 3.762727 10.673098 10.054909 30 C 10.428004 9.922278 4.269926 11.753266 11.299920 31 C 11.775276 11.141332 5.705401 13.085575 12.508585 32 H 2.753718 3.842865 4.310541 3.981011 4.812587 33 H 4.137415 4.473403 3.607850 5.461300 5.725708 34 H 2.924670 4.164668 4.682093 4.205547 5.163159 35 H 4.574997 3.832664 4.105434 5.597504 4.991575 36 H 3.392028 2.997378 5.355250 4.177808 3.849503 37 H 4.569212 4.624493 4.322800 5.536296 5.579603 38 H 3.998267 2.880392 4.907300 5.047641 4.194138 39 H 3.349862 1.083013 6.583155 3.865742 2.146276 40 H 2.151708 3.865136 8.644335 1.082415 3.409401 41 H 3.838672 2.163408 8.899494 3.399195 1.083097 42 H 3.400879 4.638255 7.077467 4.050029 5.152002 43 H 7.568309 8.314294 2.211832 8.912787 9.570700 44 H 5.558746 4.721665 8.034105 6.054393 5.274966 45 H 9.259415 9.532732 2.740654 10.625328 10.872733 46 H 7.287533 6.551005 2.670795 8.552487 7.921233 47 H 11.248301 11.153827 4.655689 12.614259 12.531884 48 H 9.708749 8.758035 4.630040 10.943867 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794275 8.840256 0.000000 24 C 7.829329 2.538729 9.780069 0.000000 25 C 2.089988 7.711054 5.337784 8.006651 0.000000 26 C 8.953682 3.033749 11.087601 1.400236 9.207982 27 C 7.896570 3.763312 9.716034 1.400045 7.711932 28 C 9.981861 4.413864 12.185026 2.421471 10.024167 29 C 9.042183 4.946628 10.945736 2.421407 8.664299 30 C 10.022965 5.209765 12.122495 2.794414 9.778798 31 C 11.253774 6.621351 13.393882 4.229912 10.857684 32 H 4.831870 4.222495 4.841618 5.693521 5.970062 33 H 3.241123 3.836172 6.112126 4.600752 3.883501 34 H 2.645703 4.504009 5.151870 5.938480 4.135603 35 H 6.340309 4.877255 5.743021 4.911729 6.511219 36 H 6.021305 5.792505 4.343450 6.409653 6.494525 37 H 6.910455 4.659540 5.958481 5.393132 7.551630 38 H 3.708019 5.652570 5.092813 5.579123 3.189915 39 H 4.607721 7.257076 3.370055 7.384750 4.200496 40 H 4.708904 8.511677 2.161045 9.969492 6.012601 41 H 5.595770 9.416789 2.143682 9.809139 5.324068 42 H 1.080353 6.922726 4.874991 8.198134 3.149380 43 H 7.615999 1.079835 9.810062 2.943346 8.514769 44 H 3.134030 8.550186 5.900707 8.599113 1.080329 45 H 9.170687 2.746979 11.342249 2.161770 9.649763 46 H 7.207810 4.023312 8.800279 2.145806 6.904850 47 H 10.882107 5.078153 13.181368 3.404477 10.986374 48 H 9.309629 5.884894 11.086391 3.404584 8.693477 26 27 28 29 30 26 C 0.000000 27 C 2.413319 0.000000 28 C 1.385546 2.788240 0.000000 29 C 2.787868 1.385985 2.425250 0.000000 30 C 2.408260 2.408419 1.399679 1.399144 0.000000 31 C 3.720339 3.721331 2.454065 2.454856 1.435499 32 H 6.805337 6.145129 8.074205 7.523540 8.389457 33 H 5.741936 4.807118 6.813813 6.044155 6.944387 34 H 7.004701 6.341980 8.210453 7.651003 8.496163 35 H 6.206901 4.750869 7.156607 5.931089 7.039497 36 H 7.668229 6.413750 8.735244 7.651602 8.729622 37 H 6.494737 5.649319 7.607835 6.895907 7.784490 38 H 6.938073 5.164369 7.777003 6.238539 7.474571 39 H 8.777678 6.964117 9.657506 8.036327 9.329504 40 H 11.147395 10.200578 12.376816 11.527580 12.552433 41 H 11.190838 9.444731 12.118780 10.519531 11.815022 42 H 9.254339 8.431767 10.365107 9.635379 10.539182 43 H 2.931816 4.299618 4.260709 5.300768 5.285366 44 H 9.803845 8.154106 10.512588 8.987092 10.140416 45 H 1.084404 3.401713 2.132164 3.872104 3.385414 46 H 3.391588 1.083546 3.871722 2.147189 3.394387 47 H 2.147330 3.872226 1.084007 3.406956 2.156695 48 H 3.871945 2.147901 3.406930 1.084087 2.155970 31 32 33 34 35 31 C 0.000000 32 H 9.796128 0.000000 33 H 8.258028 3.317133 0.000000 34 H 9.860068 2.596380 1.778835 0.000000 35 H 8.288713 3.058565 4.272307 4.725598 0.000000 36 H 10.016748 2.494701 4.740900 4.534343 1.776171 37 H 9.103324 2.476309 4.895679 4.856770 1.774557 38 H 8.640520 4.034843 2.565196 3.477636 3.474089 39 H 10.479684 4.295681 4.508396 4.620563 3.509687 40 H 13.911409 4.513911 6.141291 4.680236 6.475788 41 H 12.960224 5.787064 6.573652 6.163883 5.544924 42 H 11.818477 4.753976 3.635552 2.542197 6.738447 43 H 6.625760 5.158473 4.667406 5.278383 5.935416 44 H 11.123846 6.907372 4.773282 5.187206 7.119093 45 H 4.584180 6.831598 6.000184 7.059326 6.641188 46 H 4.599203 5.581961 4.261098 5.806833 3.945493 47 H 2.674590 8.949780 7.729855 9.069410 8.157926 48 H 2.675617 8.054465 6.494146 8.154334 6.174952 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811596 0.000000 39 H 3.131734 4.675459 2.403585 0.000000 40 H 4.990409 6.194779 6.024046 4.948078 0.000000 41 H 4.508974 6.276595 4.742864 2.495746 4.297128 42 H 6.247706 7.042040 4.524314 5.262423 4.303709 43 H 6.831714 5.626794 6.640821 8.315156 9.350519 44 H 7.181788 8.308162 3.714371 4.576955 6.810767 45 H 7.950913 6.659719 7.492106 9.290203 11.199528 46 H 5.617894 5.090102 4.205287 5.936267 9.431970 47 H 9.704949 8.495699 8.823726 10.718786 13.287698 48 H 7.919573 7.341591 6.292828 8.001151 11.855575 41 42 43 44 45 41 H 0.000000 42 H 6.050872 0.000000 43 H 10.459958 7.592924 0.000000 44 H 5.556193 4.165021 9.356823 0.000000 45 H 11.634937 9.349210 2.297790 10.327198 0.000000 46 H 8.420645 7.812004 4.764474 7.317468 4.293871 47 H 13.172274 11.218879 4.718814 11.484751 2.456191 48 H 10.454761 9.996623 6.316743 8.893019 4.956148 46 47 48 46 H 0.000000 47 H 4.955713 0.000000 48 H 2.480036 4.301460 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833322 0.0628119 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7607624429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7186184112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000004 -0.000001 -0.000003 Rot= 1.000000 0.000005 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000001281 -0.000002866 -0.000000681 2 9 0.000000813 -0.000001818 0.000000212 3 9 -0.000000096 0.000001689 0.000000025 4 8 -0.000001334 0.000002550 0.000000877 5 7 -0.000000931 0.000000296 0.000002205 6 7 -0.000001401 -0.000000414 -0.000001379 7 7 -0.000000431 -0.000000122 0.000003471 8 7 -0.000000222 -0.000001277 0.000004326 9 7 -0.000000156 0.000001647 -0.000000277 10 6 -0.000000096 0.000000444 -0.000000439 11 6 0.000000576 -0.000001432 -0.000001811 12 6 -0.000000466 -0.000000946 0.000001251 13 6 0.000000741 0.000000043 0.000002086 14 6 -0.000000411 0.000002008 -0.000001235 15 6 0.000000421 -0.000001340 -0.000002924 16 6 0.000000607 -0.000000295 -0.000002073 17 6 -0.000000546 0.000001707 -0.000000422 18 6 0.000002053 -0.000000919 -0.000000130 19 6 -0.000001164 -0.000000255 -0.000000858 20 6 0.000000465 0.000002339 0.000000060 21 6 0.000000339 -0.000001029 0.000004418 22 6 -0.000000519 -0.000002397 -0.000002598 23 6 -0.000000557 0.000000513 0.000001258 24 6 -0.000000181 -0.000000823 -0.000001348 25 6 0.000001609 0.000000713 0.000002696 26 6 -0.000001147 -0.000001404 -0.000001439 27 6 0.000000105 0.000000082 0.000000989 28 6 0.000001126 0.000000090 -0.000002502 29 6 0.000000043 0.000001586 -0.000001028 30 6 -0.000000630 -0.000000081 0.000000220 31 6 0.000000377 0.000001463 0.000000162 32 1 -0.000000131 -0.000001273 -0.000001694 33 1 0.000000013 -0.000001035 0.000000847 34 1 0.000000468 -0.000001733 0.000000836 35 1 -0.000000409 0.000001527 -0.000002068 36 1 -0.000000614 0.000001271 -0.000002662 37 1 0.000000068 0.000000382 -0.000003532 38 1 0.000000338 0.000001070 0.000001285 39 1 -0.000000480 0.000002728 0.000000264 40 1 0.000000314 -0.000000872 -0.000000391 41 1 -0.000000269 0.000003184 0.000000675 42 1 0.000000691 -0.000002947 0.000002884 43 1 0.000000349 -0.000003438 -0.000001539 44 1 -0.000000356 0.000001286 0.000004889 45 1 0.000000337 -0.000002213 -0.000001784 46 1 -0.000000404 0.000001379 -0.000000376 47 1 -0.000000008 -0.000001246 -0.000001377 48 1 -0.000000174 0.000002176 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001669 RMS 0.000000434 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 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 1.57D-10 DEPred=-5.11D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00279 0.00346 0.00465 0.00509 0.00649 Eigenvalues --- 0.00910 0.01063 0.01171 0.01550 0.01779 Eigenvalues --- 0.01803 0.01892 0.01937 0.02070 0.02100 Eigenvalues --- 0.02144 0.02152 0.02186 0.02197 0.02200 Eigenvalues --- 0.02218 0.02229 0.02237 0.02265 0.02279 Eigenvalues --- 0.02283 0.02331 0.02387 0.02456 0.02499 Eigenvalues --- 0.02549 0.02827 0.03177 0.03967 0.04579 Eigenvalues --- 0.05031 0.05343 0.05597 0.05634 0.05674 Eigenvalues --- 0.05717 0.05924 0.06571 0.07147 0.07334 Eigenvalues --- 0.08218 0.08285 0.08655 0.09273 0.12463 Eigenvalues --- 0.13337 0.14774 0.15125 0.15512 0.15675 Eigenvalues --- 0.15917 0.15986 0.15995 0.16003 0.16019 Eigenvalues --- 0.16049 0.16060 0.16151 0.16492 0.16686 Eigenvalues --- 0.17761 0.19851 0.21475 0.21587 0.21857 Eigenvalues --- 0.22430 0.22774 0.23070 0.23399 0.23786 Eigenvalues --- 0.24207 0.24451 0.24733 0.25016 0.25104 Eigenvalues --- 0.25279 0.25527 0.25932 0.27023 0.27395 Eigenvalues --- 0.28499 0.29713 0.30514 0.31816 0.32393 Eigenvalues --- 0.32768 0.33725 0.34114 0.34421 0.34538 Eigenvalues --- 0.34704 0.34734 0.34963 0.35191 0.35385 Eigenvalues --- 0.35503 0.35563 0.35583 0.35644 0.35685 Eigenvalues --- 0.35731 0.36012 0.36076 0.36287 0.36836 Eigenvalues --- 0.37367 0.39988 0.41830 0.42201 0.42848 Eigenvalues --- 0.43394 0.43851 0.45130 0.46068 0.46551 Eigenvalues --- 0.46702 0.47267 0.47550 0.47873 0.48013 Eigenvalues --- 0.49473 0.49655 0.50999 0.51281 0.52345 Eigenvalues --- 0.53459 0.54242 0.55418 0.56114 0.62261 Eigenvalues --- 0.65039 0.67979 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.66416369D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79385985D-03 Quartic linear search produced a step of -0.80479. Iteration 1 RMS(Cart)= 0.00005755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29939 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24320 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90265 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89527 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92968 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90993 -0.00000 -0.00001 -0.00000 -0.00001 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94429 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89883 -0.00000 -0.00000 -0.00000 -0.00001 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00001 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00001 0.00000 0.00001 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12429 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14120 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21374 0.00000 0.00001 0.00000 0.00001 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11144 -0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 -0.00000 0.00000 -0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07767 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10684 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 -0.00000 0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14110 0.00000 0.00001 0.00000 0.00001 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00001 -0.00000 -2.83763 D6 -0.75215 0.00000 0.00001 -0.00001 0.00000 -0.75215 D7 1.36227 0.00000 0.00001 -0.00001 0.00000 1.36227 D8 3.03667 -0.00000 -0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03003 0.00000 0.00001 0.00001 0.00002 -1.03001 D11 1.05494 -0.00000 0.00001 0.00000 0.00001 1.05495 D12 3.11937 0.00000 0.00001 0.00000 0.00001 3.11939 D13 1.96926 0.00000 0.00001 0.00000 0.00002 1.96928 D14 -2.22896 -0.00000 0.00000 0.00000 0.00001 -2.22895 D15 -0.16453 0.00000 0.00001 0.00000 0.00001 -0.16452 D16 -0.01686 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D18 -3.02802 0.00000 0.00001 0.00000 0.00001 -3.02801 D19 0.11924 0.00000 -0.00000 0.00000 -0.00000 0.11924 D20 -0.00609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13998 -0.00000 -0.00001 -0.00000 -0.00001 -3.13999 D22 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12656 0.00000 0.00001 -0.00000 0.00001 -3.12655 D24 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D25 3.13482 0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01487 -0.00000 -0.00000 -0.00000 -0.00000 0.01486 D27 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 -0.00000 0.00000 -0.00000 0.00000 -0.91328 D31 1.25624 0.00000 0.00001 -0.00000 0.00001 1.25625 D32 -2.98097 0.00000 0.00001 -0.00000 0.00001 -2.98096 D33 -2.98383 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81431 0.00000 0.00001 -0.00000 0.00001 -0.81431 D35 1.23167 0.00000 0.00001 -0.00000 0.00001 1.23167 D36 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18259 D37 -2.93107 -0.00000 0.00001 -0.00000 0.00000 -2.93107 D38 -0.88509 -0.00000 0.00000 -0.00000 0.00000 -0.88509 D39 1.23354 -0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85047 -0.00000 0.00001 0.00000 0.00001 -0.85046 D41 -2.95726 -0.00000 0.00000 0.00000 0.00001 -2.95725 D42 -2.99523 0.00000 0.00001 0.00000 0.00001 -2.99522 D43 1.20395 0.00000 0.00001 0.00000 0.00002 1.20396 D44 -0.90285 0.00000 0.00001 0.00000 0.00001 -0.90284 D45 -0.88562 -0.00000 0.00000 0.00000 0.00001 -0.88561 D46 -2.96963 0.00000 0.00001 0.00001 0.00001 -2.96961 D47 1.20676 -0.00000 0.00001 0.00000 0.00001 1.20677 D48 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D49 0.07176 0.00000 0.00000 0.00000 0.00001 0.07176 D50 1.15600 0.00000 0.00000 0.00000 0.00001 1.15600 D51 -1.99052 0.00000 0.00000 0.00000 0.00001 -1.99051 D52 -0.96256 -0.00000 -0.00000 0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 0.00000 0.00000 0.00000 2.17411 D54 1.11831 0.00000 -0.00001 -0.00000 -0.00001 1.11830 D55 -0.98359 0.00000 -0.00001 -0.00000 -0.00001 -0.98359 D56 -3.07229 0.00000 -0.00001 -0.00000 -0.00001 -3.07230 D57 -1.07045 -0.00000 -0.00001 -0.00000 -0.00001 -1.07046 D58 3.11084 -0.00000 -0.00001 -0.00000 -0.00001 3.11083 D59 1.02214 -0.00000 -0.00001 -0.00000 -0.00001 1.02213 D60 -3.12343 -0.00000 -0.00001 -0.00000 -0.00001 -3.12345 D61 1.05786 -0.00000 -0.00001 -0.00000 -0.00001 1.05785 D62 -1.03084 -0.00000 -0.00001 -0.00000 -0.00001 -1.03086 D63 1.93019 0.00000 0.00004 -0.00002 0.00002 1.93021 D64 -1.21964 0.00000 0.00005 -0.00002 0.00003 -1.21960 D65 -2.17303 -0.00000 0.00004 -0.00002 0.00002 -2.17300 D66 0.96033 0.00000 0.00005 -0.00002 0.00003 0.96037 D67 -0.10472 -0.00000 0.00004 -0.00002 0.00002 -0.10469 D68 3.02864 0.00000 0.00005 -0.00002 0.00003 3.02867 D69 -0.00296 0.00000 0.00000 -0.00000 0.00000 -0.00295 D70 3.13222 -0.00000 0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 -0.00000 0.00000 -0.00000 -3.13425 D74 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14095 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13021 0.00000 0.00001 0.00000 0.00001 -3.13019 D102 0.02507 0.00000 0.00001 -0.00000 0.00001 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11821 -0.00000 -0.00001 -0.00000 -0.00001 -3.11822 D105 3.13223 -0.00000 -0.00001 -0.00000 -0.00001 3.13221 D106 -0.00739 -0.00000 -0.00001 -0.00000 -0.00001 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13993 D111 3.12299 0.00000 0.00001 0.00000 0.00001 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14079 -0.00000 -0.00001 -0.00000 -0.00001 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14014 -0.00000 -0.00001 -0.00000 -0.00001 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14110 0.00000 0.00001 0.00000 0.00001 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00001 0.00000 0.00001 -0.00129 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.007240D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710287 2.595258 2 9 0 -3.549844 -0.978277 1.772311 3 9 0 -6.993172 -0.952021 -1.392072 4 8 0 -0.814881 0.230137 -1.271326 5 7 0 -2.110135 2.017346 0.699270 6 7 0 1.553258 -1.056706 0.251088 7 7 0 -1.842851 2.724454 -0.423142 8 7 0 -3.649971 3.570780 0.627790 9 7 0 8.624567 1.003934 -1.667049 10 6 0 -1.512286 -0.225084 -0.138755 11 6 0 -0.879966 -1.585504 0.283925 12 6 0 -1.358449 0.815107 0.998580 13 6 0 -2.998291 -0.432515 -0.467530 14 6 0 -0.816983 -2.562764 -0.894357 15 6 0 0.486865 -1.414879 0.895936 16 6 0 -3.943201 -0.794336 0.490836 17 6 0 -3.470588 -0.256760 -1.768123 18 6 0 2.655290 -0.987971 1.077174 19 6 0 -5.286949 -0.974776 0.214079 20 6 0 -4.810323 -0.427848 -2.099026 21 6 0 -3.193820 2.528137 1.301923 22 6 0 2.412470 -1.306097 2.384756 23 6 0 -5.696808 -0.783872 -1.096169 24 6 0 3.949641 -0.574726 0.501317 25 6 0 -2.793091 3.643557 -0.419506 26 6 0 5.148117 -0.723100 1.210048 27 6 0 3.984003 -0.018802 -0.783164 28 6 0 6.352236 -0.316809 0.657993 29 6 0 5.183044 0.388957 -1.346181 30 6 0 6.372938 0.242728 -0.624811 31 6 0 7.618218 0.663539 -1.201747 32 1 0 -1.533991 -2.002957 1.054626 33 1 0 -0.303047 1.077078 1.095241 34 1 0 -1.721756 0.427224 1.949178 35 1 0 -0.154801 -2.176397 -1.669812 36 1 0 -1.811677 -2.712786 -1.320774 37 1 0 -0.436226 -3.529536 -0.556768 38 1 0 -1.005269 1.178597 -1.369862 39 1 0 -2.756041 0.015019 -2.535245 40 1 0 -5.984594 -1.252130 0.993814 41 1 0 -5.164881 -0.289019 -3.112985 42 1 0 -3.601891 2.117675 2.214152 43 1 0 3.096821 -1.312732 3.220018 44 1 0 -2.862612 4.390578 -1.196832 45 1 0 5.149721 -1.170864 2.197690 46 1 0 3.056719 0.090651 -1.332925 47 1 0 7.276209 -0.436309 1.212127 48 1 0 5.202018 0.821182 -2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603175 4.266616 6.291531 0.000000 5 N 5.071035 3.492555 6.085632 2.958893 0.000000 6 N 2.560267 5.325591 8.703585 3.095446 4.803240 7 N 5.961657 4.630773 6.401648 2.828031 1.353237 8 N 7.154686 4.691895 5.976000 4.775382 2.188461 9 N 9.349834 12.805259 15.742146 9.479374 11.039035 10 C 3.851520 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116450 6.370365 2.391567 3.829668 12 C 3.661385 2.935489 6.370877 2.406269 1.449137 13 C 5.012187 2.370434 4.133248 2.419189 2.855183 14 C 3.922276 4.134035 6.402150 2.818228 5.018895 15 C 1.745966 4.153754 7.835827 3.016230 4.308510 16 C 5.231396 1.353049 3.587831 3.733785 3.362906 17 C 6.247526 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243956 9.959482 4.363636 5.646593 19 C 6.538399 2.333588 2.343382 4.863911 4.390940 20 C 7.394970 4.108410 2.353587 4.132988 4.593523 21 C 5.937398 3.555694 5.814137 4.190676 1.341071 22 C 1.716224 6.002644 10.141790 5.112997 5.860042 23 C 7.493169 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617123 11.111816 5.146915 6.593854 25 C 7.096595 5.170888 6.301262 4.036130 2.088695 26 C 4.708262 8.719850 12.419112 6.528646 7.775163 27 C 4.968186 8.013107 11.033587 4.830068 6.594090 28 C 6.082093 9.986512 13.516885 7.442377 8.778480 29 C 6.286816 9.373241 12.249921 6.000494 7.747644 30 C 6.761083 10.280984 13.441317 7.216846 8.767267 31 C 8.192488 11.673311 14.701666 8.444515 10.004374 32 H 2.777007 2.372489 6.073999 3.303616 4.076893 33 H 3.338408 3.901871 7.420360 2.565135 2.075203 34 H 3.336892 2.312708 6.391721 3.351554 2.059514 35 H 4.386460 4.980966 6.952666 2.527035 5.198401 36 H 4.789866 3.949293 5.472958 3.107546 5.152068 37 H 3.830244 4.650607 7.094706 3.845661 5.928533 38 H 5.213103 4.582600 6.355707 0.972386 2.491091 39 H 6.453389 4.491303 4.493917 2.326343 3.858575 40 H 6.945154 2.570810 2.607633 5.835573 5.078156 41 H 8.347626 5.191295 2.596876 4.752235 5.402230 42 H 5.814287 3.127755 5.824832 4.845490 2.128443 43 H 2.453391 6.810717 11.099975 6.152562 6.675027 44 H 8.044147 6.173549 6.755961 4.637674 3.129481 45 H 4.442692 8.712087 12.664286 7.040834 8.069415 46 H 4.894770 7.377789 10.104008 3.874601 5.876934 47 H 6.784172 10.854075 14.514236 8.489842 9.715292 48 H 7.107574 9.835947 12.359849 6.139617 8.008542 6 7 8 9 10 6 N 0.000000 7 N 5.126921 0.000000 8 N 6.973458 2.255306 0.000000 9 N 7.611104 10.680560 12.748305 0.000000 10 C 3.200177 2.981598 4.423333 10.324823 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541252 2.429310 3.603095 10.334498 1.548933 13 C 4.650014 3.362063 4.201284 11.772556 1.536012 14 C 3.032869 5.406397 6.925541 10.122315 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546135 16 C 5.507938 4.198656 4.377097 12.877851 2.574836 17 C 5.473221 3.653236 4.519142 12.161100 2.547703 18 C 1.378992 6.022153 7.793617 6.865182 4.407853 19 C 6.840797 5.094326 4.849013 14.176890 3.864532 20 C 6.812757 4.642357 4.977044 13.517873 3.841982 21 C 6.040704 2.199887 1.322737 12.280565 3.533176 22 C 2.313651 6.499030 7.976468 7.768109 4.789614 23 C 7.379227 5.254931 5.111221 14.443820 4.328870 24 C 2.457148 6.729947 8.657674 5.389704 5.510408 25 C 6.436840 1.322013 1.355127 11.785028 4.084809 26 C 3.735494 7.964081 9.807282 4.831774 6.813829 27 C 2.838211 6.450372 8.552978 4.833434 5.537780 28 C 4.872701 8.807814 10.731188 3.509085 7.905310 29 C 4.220966 7.461217 9.593889 3.510731 6.830986 30 C 5.068041 8.584802 10.635019 2.595290 7.914028 31 C 6.469445 9.714187 11.780124 1.159790 9.235026 32 H 3.327487 4.962621 5.977131 10.938245 2.141369 33 H 2.951524 2.718517 4.199876 9.345474 2.163476 34 H 3.976340 3.304518 3.917400 10.975250 2.197464 35 H 2.803752 5.331233 7.108111 9.337656 2.827459 36 H 4.066465 5.510925 6.830771 11.083732 2.770463 37 H 3.274990 6.411617 7.883262 10.192303 3.500292 38 H 3.764322 1.996871 4.087493 9.636004 1.934686 39 H 5.242357 3.554705 4.842245 11.456438 2.710672 40 H 7.576876 5.913968 5.370745 15.019907 4.726423 41 H 7.552464 5.229929 5.584479 13.925205 4.710794 42 H 6.364422 3.227649 2.151829 12.875963 3.923154 43 H 3.355993 7.346554 8.722817 7.733457 5.805877 44 H 7.160257 2.101066 2.149709 11.985231 4.924149 45 H 4.091068 8.422490 10.118416 5.633872 7.122908 46 H 2.466966 5.636525 7.806112 5.652138 4.733026 47 H 5.836151 9.788860 11.652450 3.490276 8.894219 48 H 4.853315 7.545046 9.732776 3.492902 7.143031 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849589 4.491622 17 C 3.561991 3.642070 1.394810 3.622533 4.909163 18 C 3.672101 4.400837 5.887072 4.292270 2.217468 19 C 4.449647 4.387737 2.448794 4.871440 5.830570 20 C 4.739866 4.801618 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454657 6.032435 5.409219 22 C 3.915571 4.543217 6.178594 4.770865 2.436467 23 C 5.074371 5.076029 2.792961 5.197873 6.527210 24 C 4.939033 5.509512 7.016599 5.349851 3.585025 25 C 5.612302 3.474089 4.081516 6.530613 6.170597 26 C 6.159484 6.689260 8.322421 6.587511 4.722764 27 C 5.220290 5.693136 7.001658 5.434480 4.122909 28 C 7.352161 7.800762 9.418734 7.671493 5.972014 29 C 6.581477 6.962086 8.269286 6.702024 5.507723 30 C 7.534776 7.920691 9.396841 7.722590 6.301284 31 C 8.915411 9.243644 10.698162 9.036379 7.718568 32 H 1.093615 2.824082 2.632000 2.150818 2.110658 33 H 2.842607 1.091717 3.462003 4.179842 2.621742 34 H 2.744586 1.089074 2.865166 4.224256 3.062788 35 H 2.166128 4.185473 3.545708 1.090457 2.752219 36 H 2.171153 4.246274 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716988 3.776155 3.753189 39 H 3.745538 3.883468 2.129417 3.619037 4.932956 40 H 5.164524 5.067022 3.424223 5.655719 6.474245 41 H 5.619641 5.710779 3.422446 5.384835 7.020060 42 H 4.984795 2.864844 3.749563 6.270969 5.561884 43 H 4.950746 5.414048 7.177966 5.814510 3.496235 44 H 6.468159 4.457167 4.879807 7.254313 7.021539 45 H 6.339681 6.909285 8.604572 6.862922 4.847301 46 H 4.573969 5.045241 6.138873 4.715774 3.720026 47 H 8.288872 8.727483 10.410889 8.628954 6.866787 48 H 7.047601 7.361195 8.504335 7.054780 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793877 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154206 6.828295 4.223149 4.787210 22 C 6.651570 7.277216 1.367456 8.006414 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895904 7.766032 1.475713 9.249710 9.138946 25 C 4.674010 4.182134 7.305885 5.286752 4.844208 26 C 9.120001 9.130666 2.510379 10.485509 10.497985 27 C 8.066294 7.523143 2.483068 9.373309 8.901628 28 C 10.307861 10.118177 3.780686 11.666216 11.498531 29 C 9.384198 8.687942 3.762728 10.673094 10.054916 30 C 10.427986 9.922280 4.269928 11.753255 11.299925 31 C 11.775256 11.141335 5.705403 13.085563 12.508592 32 H 2.753710 3.842854 4.310542 3.981001 4.812572 33 H 4.137417 4.473398 3.607840 5.461303 5.725704 34 H 2.924686 4.164682 4.682062 4.205564 5.163173 35 H 4.574983 3.832638 4.105472 5.597489 4.991547 36 H 3.392016 2.997360 5.355271 4.177794 3.849480 37 H 4.569209 4.624478 4.322821 5.536291 5.579584 38 H 3.998263 2.880392 4.907311 5.047640 4.194137 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400899 4.638285 7.077434 4.050057 5.152038 43 H 7.568295 8.314294 2.211832 8.912771 9.570694 44 H 5.558707 4.721626 8.034124 6.054345 5.274918 45 H 9.259393 9.532732 2.740656 10.625311 10.872733 46 H 7.287537 6.551017 2.670796 8.552494 7.921244 47 H 11.248271 11.153823 4.655689 12.614237 12.531882 48 H 9.708742 8.758043 4.630041 10.943866 10.092830 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829289 2.538728 9.780066 0.000000 25 C 2.089990 7.711084 5.337750 8.006638 0.000000 26 C 8.953597 3.033742 11.087594 1.400236 9.207927 27 C 7.896557 3.763317 9.716038 1.400044 7.711946 28 C 9.981761 4.413859 12.185019 2.421473 10.024096 29 C 9.042145 4.946633 10.945740 2.421408 8.664287 30 C 10.022886 5.209765 12.122493 2.794416 9.778745 31 C 11.253677 6.621350 13.393882 4.229915 10.857613 32 H 4.831873 4.222488 4.841605 5.693524 5.970051 33 H 3.241120 3.836196 6.112125 4.600712 3.883502 34 H 2.645704 4.503993 5.151886 5.938430 4.135604 35 H 6.340307 4.877276 5.742999 4.911782 6.511199 36 H 6.021306 5.792507 4.343432 6.409688 6.494501 37 H 6.910460 4.659539 5.958469 5.393169 7.551616 38 H 3.708024 5.652593 5.092812 5.579121 3.189907 39 H 4.607740 7.257084 3.370056 7.384761 4.200477 40 H 4.708903 8.511658 2.161045 9.969477 6.012563 41 H 5.595790 9.416786 2.143682 9.809145 5.324038 42 H 1.080353 6.922706 4.875026 8.198077 3.149385 43 H 7.616005 1.079835 9.810050 2.943347 8.514810 44 H 3.134032 8.550227 5.900655 8.599113 1.080329 45 H 9.170588 2.746966 11.342242 2.161771 9.649695 46 H 7.207842 4.023321 8.800289 2.145806 6.904907 47 H 10.881980 5.078144 13.181358 3.404477 10.986278 48 H 9.309609 5.884901 11.086398 3.404585 8.693481 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074217 7.523542 8.389465 33 H 5.741865 4.807093 6.813728 6.044108 6.944313 34 H 7.004622 6.341949 8.210365 7.650956 8.496089 35 H 6.206981 4.750901 7.156694 5.931135 7.039571 36 H 7.668288 6.413773 8.735313 7.651639 8.729682 37 H 6.494814 5.649330 7.607922 6.895937 7.784556 38 H 6.938051 5.164379 7.776974 6.238535 7.474549 39 H 8.777686 6.964131 9.657515 8.036341 9.329516 40 H 11.147372 10.200572 12.376792 11.527571 12.552416 41 H 11.190844 9.444742 12.118788 10.519544 11.815034 42 H 9.254235 8.431738 10.364988 9.635327 10.539086 43 H 2.931802 4.299629 4.260700 5.300778 5.285367 44 H 9.803804 8.154133 10.512531 8.987094 10.140377 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257942 3.317150 0.000000 34 H 9.859985 2.596393 1.778836 0.000000 35 H 8.288796 3.058564 4.272305 4.725599 0.000000 36 H 10.016819 2.494693 4.740902 4.534350 1.776170 37 H 9.103402 2.476313 4.895687 4.856779 1.774556 38 H 8.640491 4.034845 2.565181 3.477635 3.474084 39 H 10.479697 4.295674 4.508390 4.620575 3.509663 40 H 13.911390 4.513902 6.141293 4.680249 6.475775 41 H 12.960240 5.787049 6.573646 6.163896 5.544894 42 H 11.818364 4.753979 3.635544 2.542192 6.738447 43 H 6.625759 5.158464 4.667437 5.278368 5.935436 44 H 11.123788 6.907357 4.773286 5.187206 7.119067 45 H 4.584178 6.831616 6.000109 7.059238 6.641282 46 H 4.599205 5.581954 4.261109 5.806833 3.945486 47 H 2.674588 8.949794 7.729755 9.069306 8.158026 48 H 2.675619 8.054464 6.494108 8.154298 6.174982 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131723 4.675445 2.403588 0.000000 40 H 4.990398 6.194778 6.024042 4.948079 0.000000 41 H 4.508951 6.276573 4.742863 2.495743 4.297129 42 H 6.247713 7.042046 4.524319 5.262451 4.303729 43 H 6.831712 5.626789 6.640848 8.315165 9.350495 44 H 7.181755 8.308142 3.714361 4.576922 6.810716 45 H 7.950986 6.659818 7.492083 9.290214 11.199504 46 H 5.617890 5.090072 4.205322 5.936284 9.431973 47 H 9.705030 8.495804 8.823688 10.718793 13.287668 48 H 7.919601 7.341604 6.292830 8.001166 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459954 7.592905 0.000000 44 H 5.556142 4.165025 9.356878 0.000000 45 H 11.634945 9.349089 2.297755 10.327144 0.000000 46 H 8.420657 7.812020 4.764492 7.317539 4.293871 47 H 13.172282 11.218732 4.718795 11.484669 2.456188 48 H 10.454777 9.996589 6.316757 8.893038 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833318 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618274113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196833563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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= 0.000003 0.000000 0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000361 -0.000002718 -0.000001767 2 9 0.000000270 -0.000001804 -0.000000397 3 9 -0.000000245 0.000001451 0.000000079 4 8 -0.000000219 0.000001330 0.000000439 5 7 0.000000098 -0.000000659 0.000002363 6 7 0.000000004 -0.000000260 -0.000001191 7 7 -0.000000002 0.000000320 0.000003284 8 7 0.000000007 -0.000000621 0.000004227 9 7 -0.000000148 0.000001657 -0.000000122 10 6 -0.000000050 0.000000140 0.000000081 11 6 0.000000118 -0.000000338 -0.000001371 12 6 0.000000084 -0.000000966 0.000001139 13 6 -0.000000087 0.000000438 0.000000136 14 6 -0.000000159 0.000000906 -0.000002349 15 6 -0.000000007 -0.000001012 -0.000001422 16 6 0.000000177 -0.000000472 -0.000000303 17 6 -0.000000279 0.000001784 0.000000304 18 6 0.000000414 -0.000001099 -0.000001164 19 6 -0.000000045 -0.000000222 -0.000000153 20 6 -0.000000168 0.000002179 0.000000305 21 6 0.000000309 -0.000001321 0.000003126 22 6 0.000000287 -0.000002463 -0.000001747 23 6 -0.000000146 0.000001112 0.000000129 24 6 -0.000000022 -0.000000589 -0.000001086 25 6 0.000000016 0.000000405 0.000004174 26 6 0.000000064 -0.000001322 -0.000001379 27 6 -0.000000063 0.000000716 -0.000000365 28 6 0.000000174 -0.000000762 -0.000001121 29 6 -0.000000290 0.000001374 -0.000000290 30 6 -0.000000024 0.000000566 -0.000000536 31 6 -0.000000252 0.000001125 -0.000000209 32 1 0.000000118 -0.000001041 -0.000001757 33 1 0.000000121 -0.000001144 0.000001212 34 1 0.000000300 -0.000001988 0.000000754 35 1 -0.000000256 0.000001674 -0.000002121 36 1 -0.000000212 0.000001329 -0.000002434 37 1 -0.000000087 0.000000539 -0.000003450 38 1 -0.000000138 0.000001378 0.000001426 39 1 -0.000000374 0.000002583 0.000000501 40 1 0.000000131 -0.000000994 -0.000000336 41 1 -0.000000437 0.000003177 0.000000518 42 1 0.000000333 -0.000002305 0.000002764 43 1 0.000000452 -0.000003348 -0.000001657 44 1 -0.000000136 0.000001228 0.000004972 45 1 0.000000317 -0.000002333 -0.000001842 46 1 -0.000000164 0.000001362 -0.000000228 47 1 0.000000161 -0.000001350 -0.000001383 48 1 -0.000000308 0.000002362 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001369 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 0.000000067 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 120 144 162 163 211 212 DE= -1.56D-10 DEPred=-2.01D-10 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00278 0.00316 0.00436 0.00513 0.00540 Eigenvalues --- 0.00769 0.01019 0.01145 0.01540 0.01747 Eigenvalues --- 0.01779 0.01854 0.01890 0.02072 0.02100 Eigenvalues --- 0.02139 0.02151 0.02183 0.02194 0.02197 Eigenvalues --- 0.02215 0.02221 0.02236 0.02264 0.02275 Eigenvalues --- 0.02283 0.02321 0.02377 0.02447 0.02496 Eigenvalues --- 0.02540 0.02798 0.03008 0.03968 0.04525 Eigenvalues --- 0.05011 0.05315 0.05581 0.05619 0.05652 Eigenvalues --- 0.05681 0.05895 0.06542 0.06936 0.07327 Eigenvalues --- 0.08128 0.08267 0.08581 0.09274 0.12486 Eigenvalues --- 0.13311 0.14641 0.15050 0.15508 0.15636 Eigenvalues --- 0.15919 0.15977 0.15992 0.16003 0.16019 Eigenvalues --- 0.16047 0.16064 0.16145 0.16461 0.16690 Eigenvalues --- 0.17657 0.19713 0.20560 0.21544 0.21862 Eigenvalues --- 0.22327 0.22714 0.22818 0.23305 0.23802 Eigenvalues --- 0.24192 0.24330 0.24485 0.24987 0.25117 Eigenvalues --- 0.25266 0.25509 0.25945 0.26652 0.27383 Eigenvalues --- 0.28396 0.29756 0.30157 0.31787 0.32413 Eigenvalues --- 0.32824 0.33725 0.33802 0.34395 0.34535 Eigenvalues --- 0.34663 0.34708 0.34845 0.35166 0.35387 Eigenvalues --- 0.35498 0.35535 0.35584 0.35655 0.35686 Eigenvalues --- 0.35731 0.35966 0.36076 0.36204 0.37065 Eigenvalues --- 0.37286 0.39980 0.41893 0.42163 0.42877 Eigenvalues --- 0.43255 0.43871 0.45044 0.45961 0.46458 Eigenvalues --- 0.46717 0.47244 0.47614 0.47841 0.47994 Eigenvalues --- 0.49396 0.49541 0.50531 0.51347 0.51803 Eigenvalues --- 0.53512 0.53745 0.55063 0.56166 0.62287 Eigenvalues --- 0.65113 0.68467 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.01371378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77590926D-03 Quartic linear search produced a step of -0.09895. Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 -0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -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 0.000319 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.733569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710354 2.595251 2 9 0 -3.549834 -0.978244 1.772327 3 9 0 -6.993183 -0.952007 -1.392034 4 8 0 -0.814882 0.230099 -1.271346 5 7 0 -2.110099 2.017351 0.699233 6 7 0 1.553248 -1.056714 0.251092 7 7 0 -1.842812 2.724439 -0.423190 8 7 0 -3.649919 3.570799 0.627735 9 7 0 8.624535 1.004037 -1.667012 10 6 0 -1.512282 -0.225098 -0.138763 11 6 0 -0.879976 -1.585520 0.283931 12 6 0 -1.358426 0.815106 0.998557 13 6 0 -2.998292 -0.432520 -0.467525 14 6 0 -0.817006 -2.562795 -0.894338 15 6 0 0.486859 -1.414905 0.895938 16 6 0 -3.943198 -0.794319 0.490852 17 6 0 -3.470595 -0.256780 -1.768117 18 6 0 2.655284 -0.987998 1.077174 19 6 0 -5.286949 -0.974752 0.214107 20 6 0 -4.810334 -0.427862 -2.099009 21 6 0 -3.193777 2.528162 1.301882 22 6 0 2.412473 -1.306158 2.384748 23 6 0 -5.696816 -0.783864 -1.096141 24 6 0 3.949631 -0.574730 0.501322 25 6 0 -2.793041 3.643552 -0.419564 26 6 0 5.148116 -0.723159 1.210025 27 6 0 3.983977 -0.018725 -0.783124 28 6 0 6.352229 -0.316842 0.657978 29 6 0 5.183012 0.389062 -1.346134 30 6 0 6.372916 0.242778 -0.624790 31 6 0 7.618191 0.663619 -1.201717 32 1 0 -1.534003 -2.002956 1.054639 33 1 0 -0.303020 1.077066 1.095206 34 1 0 -1.721732 0.427241 1.949162 35 1 0 -0.154823 -2.176444 -1.669801 36 1 0 -1.811703 -2.712813 -1.320750 37 1 0 -0.436257 -3.529566 -0.556740 38 1 0 -1.005256 1.178562 -1.369891 39 1 0 -2.756051 0.014983 -2.535248 40 1 0 -5.984592 -1.252088 0.993851 41 1 0 -5.164897 -0.289046 -3.112968 42 1 0 -3.601849 2.117716 2.214118 43 1 0 3.096829 -1.312810 3.220007 44 1 0 -2.862558 4.390562 -1.196902 45 1 0 5.149730 -1.170988 2.197638 46 1 0 3.056685 0.090771 -1.332864 47 1 0 7.276210 -0.436384 1.212090 48 1 0 5.201975 0.821351 -2.340120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603200 4.266615 6.291530 0.000000 5 N 5.071081 3.492557 6.085638 2.958891 0.000000 6 N 2.560267 5.325575 8.703580 3.095438 4.803209 7 N 5.961701 4.630776 6.401659 2.828027 1.353237 8 N 7.154735 4.691898 5.976007 4.775377 2.188461 9 N 9.349832 12.805224 15.742136 9.479352 11.038945 10 C 3.851541 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370361 2.391568 3.829668 12 C 3.661428 2.935489 6.370879 2.406269 1.449137 13 C 5.012200 2.370433 4.133248 2.419188 2.855184 14 C 3.922257 4.134036 6.402148 2.818226 5.018894 15 C 1.745966 4.153748 7.835823 3.016237 4.308511 16 C 5.231403 1.353050 3.587831 3.733784 3.362910 17 C 6.247536 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243943 9.959478 4.363640 5.646578 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394976 4.108410 2.353587 4.132987 4.593527 21 C 5.937446 3.555697 5.814142 4.190672 1.341070 22 C 1.716224 6.002640 10.141788 5.113015 5.860062 23 C 7.493171 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617102 11.111809 5.146909 6.593814 25 C 7.096642 5.170892 6.301274 4.036125 2.088695 26 C 4.708263 8.719838 12.419107 6.528648 7.775152 27 C 4.968184 8.013071 11.033577 4.830043 6.593993 28 C 6.082093 9.986495 13.516879 7.442373 8.778449 29 C 6.286813 9.373202 12.249910 6.000466 7.747537 30 C 6.761082 10.280954 13.441308 7.216829 8.767194 31 C 8.192486 11.673278 14.701656 8.444495 10.004290 32 H 2.777003 2.372485 6.073990 3.303615 4.076894 33 H 3.338460 3.901870 7.420362 2.565136 2.075202 34 H 3.336934 2.312707 6.391722 3.351554 2.059515 35 H 4.386446 4.980966 6.952666 2.527033 5.198398 36 H 4.789848 3.949297 5.472956 3.107544 5.152069 37 H 3.830208 4.650608 7.094703 3.845660 5.928533 38 H 5.213135 4.582600 6.355713 0.972386 2.491088 39 H 6.453402 4.491302 4.493917 2.326341 3.858575 40 H 6.945154 2.570810 2.607634 5.835572 5.078161 41 H 8.347632 5.191295 2.596875 4.752233 5.402234 42 H 5.814332 3.127755 5.824832 4.845486 2.128442 43 H 2.453392 6.810715 11.099975 6.152584 6.675056 44 H 8.044193 6.173553 6.755974 4.637669 3.129482 45 H 4.442694 8.712087 12.664282 7.040844 8.069439 46 H 4.894766 7.377743 10.103996 3.874561 5.876801 47 H 6.784173 10.854064 14.514231 8.489842 9.715278 48 H 7.107571 9.835899 12.359836 6.139578 8.008403 6 7 8 9 10 6 N 0.000000 7 N 5.126889 0.000000 8 N 6.973427 2.255306 0.000000 9 N 7.611105 10.680460 12.748191 0.000000 10 C 3.200163 2.981597 4.423330 10.324795 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558599 12 C 3.541223 2.429310 3.603095 10.334431 1.548933 13 C 4.650004 3.362066 4.201283 11.772535 1.536012 14 C 3.032886 5.406395 6.925539 10.122353 2.553259 15 C 1.296654 4.929669 6.483989 8.868019 2.546137 16 C 5.507927 4.198661 4.377100 12.877826 2.574836 17 C 5.473216 3.653241 4.519141 12.161088 2.547703 18 C 1.378992 6.022138 7.793601 6.865181 4.407849 19 C 6.840788 5.094334 4.849020 14.176869 3.864533 20 C 6.812753 4.642365 4.977046 13.517865 3.841982 21 C 6.040673 2.199887 1.322737 12.280463 3.533175 22 C 2.313651 6.499052 7.976491 7.768107 4.789625 23 C 7.379221 5.254940 5.111226 14.443808 4.328870 24 C 2.457148 6.729906 8.657629 5.389704 5.510394 25 C 6.436808 1.322013 1.355127 11.784915 4.084807 26 C 3.735491 7.964069 9.807271 4.831774 6.813824 27 C 2.838215 6.450269 8.552869 4.833434 5.537748 28 C 4.872699 8.807782 10.731153 3.509084 7.905299 29 C 4.220970 7.461101 9.593763 3.510732 6.830952 30 C 5.068042 8.584723 10.634931 2.595290 7.914005 31 C 6.469446 9.714096 11.780021 1.159791 9.235000 32 H 3.327488 4.962621 5.977131 10.938249 2.141368 33 H 2.951487 2.718515 4.199877 9.345396 2.163476 34 H 3.976312 3.304518 3.917401 10.975184 2.197465 35 H 2.803771 5.331229 7.108106 9.337698 2.827458 36 H 4.066478 5.510924 6.830770 11.083770 2.770464 37 H 3.275014 6.411615 7.883260 10.192361 3.500292 38 H 3.764304 1.996867 4.087488 9.635955 1.934687 39 H 5.242354 3.554708 4.842241 11.456431 2.710671 40 H 7.576865 5.913976 5.370752 15.019883 4.726423 41 H 7.552462 5.229937 5.584481 13.925204 4.710794 42 H 6.364392 3.227649 2.151830 12.875865 3.923151 43 H 3.355993 7.346585 8.722850 7.733451 5.805890 44 H 7.160226 2.101066 2.149709 11.985110 4.924147 45 H 4.091062 8.422514 10.118447 5.633873 7.122913 46 H 2.466974 5.636381 7.805965 5.652138 4.732981 47 H 5.836148 9.788846 11.652437 3.490275 8.894213 48 H 4.853320 7.544891 9.732608 3.492902 7.142988 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849590 4.491618 17 C 3.561989 3.642072 1.394810 3.622531 4.909164 18 C 3.672101 4.400822 5.887068 4.292278 2.217468 19 C 4.449644 4.387739 2.448794 4.871440 5.830566 20 C 4.739863 4.801620 2.438290 4.685706 6.164756 21 C 4.828279 2.528849 3.454657 6.032434 5.409219 22 C 3.915570 4.543233 6.178599 4.770857 2.436467 23 C 5.074367 5.076031 2.792961 5.197871 6.527207 24 C 4.939033 5.509478 7.016588 5.349869 3.585024 25 C 5.612301 3.474089 4.081518 6.530610 6.170598 26 C 6.159481 6.689250 8.322416 6.587510 4.722762 27 C 5.220296 5.693060 7.001636 5.434528 4.122911 28 C 7.352159 7.800738 9.418725 7.671501 5.972013 29 C 6.581482 6.962004 8.269261 6.702074 5.507725 30 C 7.534778 7.920635 9.396823 7.722621 6.301284 31 C 8.915414 9.243581 10.698142 9.036414 7.718568 32 H 1.093615 2.824083 2.631994 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621743 34 H 2.744587 1.089074 2.865165 4.224256 3.062786 35 H 2.166127 4.185471 3.545709 1.090457 2.752220 36 H 2.171153 4.246276 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726574 38 H 3.223504 2.422060 2.716991 3.776154 3.753193 39 H 3.745536 3.883469 2.129417 3.619036 4.932959 40 H 5.164520 5.067023 3.424223 5.655718 6.474239 41 H 5.619638 5.710780 3.422445 5.384832 7.020059 42 H 4.984794 2.864843 3.749559 6.270967 5.561883 43 H 4.950746 5.414071 7.177973 5.814499 3.496235 44 H 6.468158 4.457167 4.879809 7.254310 7.021540 45 H 6.339674 6.909303 8.604574 6.862900 4.847297 46 H 4.573978 5.045136 6.138842 4.715846 3.720030 47 H 8.288869 8.727472 10.410884 8.628952 6.866785 48 H 7.047609 7.361091 8.504303 7.054847 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782776 7.989001 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154206 6.828279 4.223154 4.787211 22 C 6.651570 7.277223 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385039 24 C 7.895890 7.766028 1.475713 9.249698 9.138943 25 C 4.674015 4.182136 7.305870 5.286761 4.844215 26 C 9.119993 9.130664 2.510378 10.485502 10.497983 27 C 8.066267 7.523133 2.483067 9.373288 8.901620 28 C 10.307849 10.118173 3.780685 11.666206 11.498527 29 C 9.384169 8.687929 3.762728 10.673071 10.054907 30 C 10.427964 9.922271 4.269927 11.753237 11.299918 31 C 11.775232 11.141324 5.705402 13.085544 12.508584 32 H 2.753703 3.842847 4.310542 3.980993 4.812563 33 H 4.137417 4.473399 3.607822 5.461304 5.725705 34 H 2.924686 4.164682 4.682044 4.205565 5.163173 35 H 4.574984 3.832639 4.105482 5.597490 4.991547 36 H 3.392019 2.997358 5.355278 4.177796 3.849477 37 H 4.569208 4.624476 4.322831 5.536289 5.579580 38 H 3.998266 2.880397 4.907307 5.047644 4.194142 39 H 3.349861 1.083013 6.583169 3.865744 2.146274 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638281 7.077416 4.050057 5.152035 43 H 7.568296 8.314303 2.211831 8.912769 9.570700 44 H 5.558713 4.721629 8.034109 6.054355 5.274926 45 H 9.259393 9.532733 2.740654 10.625309 10.872732 46 H 7.287502 6.551002 2.670796 8.552467 7.921234 47 H 11.248263 11.153820 4.655688 12.614229 12.531879 48 H 9.708707 8.758026 4.630040 10.943838 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877837 0.000000 23 C 4.794292 8.840246 0.000000 24 C 7.829247 2.538727 9.780059 0.000000 25 C 2.089991 7.711107 5.337760 8.006594 0.000000 26 C 8.953586 3.033744 11.087589 1.400235 9.207915 27 C 7.896457 3.763313 9.716026 1.400044 7.711836 28 C 9.981728 4.413860 12.185013 2.421472 10.024060 29 C 9.042031 4.946629 10.945726 2.421408 8.664160 30 C 10.022806 5.209763 12.122482 2.794415 9.778657 31 C 11.253584 6.621348 13.393870 4.229915 10.857509 32 H 4.831874 4.222486 4.841596 5.693525 5.970050 33 H 3.241121 3.836219 6.112127 4.600670 3.883502 34 H 2.645705 4.504005 5.151887 5.938396 4.135605 35 H 6.340304 4.877272 5.742999 4.911803 6.511193 36 H 6.021307 5.792500 4.343430 6.409705 6.494500 37 H 6.910460 4.659523 5.958466 5.393196 7.551614 38 H 3.708020 5.652612 5.092817 5.579101 3.189902 39 H 4.607737 7.257094 3.370056 7.384760 4.200476 40 H 4.708909 8.511652 2.161045 9.969462 6.012573 41 H 5.595791 9.416790 2.143682 9.809145 5.324045 42 H 1.080353 6.922723 4.875025 8.198035 3.149385 43 H 7.616035 1.079835 9.810051 2.943345 8.514844 44 H 3.134033 8.550251 5.900666 8.599070 1.080329 45 H 9.170616 2.746973 11.342240 2.161771 9.649723 46 H 7.207707 4.023315 8.800273 2.145806 6.904757 47 H 10.881967 5.078146 13.181353 3.404476 10.986264 48 H 9.309459 5.884895 11.086381 3.404585 8.693310 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454859 1.435500 32 H 6.805346 6.145132 8.074217 7.523546 8.389467 33 H 5.741853 4.806998 6.813699 6.044009 6.944245 34 H 7.004610 6.341876 8.210339 7.650878 8.496033 35 H 6.206980 4.750959 7.156704 5.931195 7.039607 36 H 7.668287 6.413818 8.735321 7.651687 8.729712 37 H 6.494813 5.649400 7.607935 6.896011 7.784603 38 H 6.938047 5.164323 7.776958 6.238473 7.474509 39 H 8.777687 6.964126 9.657514 8.036334 9.329511 40 H 11.147362 10.200548 12.376779 11.527544 12.552395 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254224 8.431642 10.364956 9.635218 10.539009 43 H 2.931807 4.299621 4.260701 5.300770 5.285363 44 H 9.803792 8.154021 10.512494 8.986962 10.140286 45 H 1.084404 3.401710 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257867 3.317152 0.000000 34 H 9.859922 2.596396 1.778836 0.000000 35 H 8.288836 3.058563 4.272301 4.725598 0.000000 36 H 10.016854 2.494691 4.740902 4.534353 1.776170 37 H 9.103456 2.476313 4.895685 4.856780 1.774556 38 H 8.640444 4.034845 2.565179 3.477634 3.474082 39 H 10.479691 4.295669 4.508390 4.620575 3.509663 40 H 13.911367 4.513894 6.141294 4.680250 6.475776 41 H 12.960238 5.787040 6.573648 6.163896 5.544893 42 H 11.818274 4.753978 3.635544 2.542193 6.738443 43 H 6.625754 5.158461 4.667468 5.278386 5.935430 44 H 11.123678 6.907356 4.773285 5.187207 7.119061 45 H 4.584178 6.831611 6.000133 7.059255 6.641259 46 H 4.599205 5.581960 4.260977 5.806736 3.945577 47 H 2.674587 8.949792 7.729743 9.069294 8.158024 48 H 2.675619 8.054470 6.493984 8.154200 6.175062 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131720 4.675443 2.403593 0.000000 40 H 4.990400 6.194777 6.024045 4.948079 0.000000 41 H 4.508947 6.276569 4.742869 2.495743 4.297129 42 H 6.247713 7.042046 4.524315 5.262446 4.303730 43 H 6.831703 5.626768 6.640873 8.315179 9.350490 44 H 7.181753 8.308139 3.714356 4.576921 6.810727 45 H 7.950964 6.659785 7.492096 9.290216 11.199500 46 H 5.617956 5.090172 4.205238 5.936276 9.431943 47 H 9.705028 8.495803 8.823681 10.718793 13.287658 48 H 7.919666 7.341701 6.292747 8.001155 11.855538 41 42 43 44 45 41 H 0.000000 42 H 6.050906 0.000000 43 H 10.459961 7.592931 0.000000 44 H 5.556150 4.165025 9.356913 0.000000 45 H 11.634943 9.349117 2.297772 10.327173 0.000000 46 H 8.420656 7.811892 4.764482 7.317385 4.293870 47 H 13.172280 11.218718 4.718800 11.484653 2.456189 48 H 10.454775 9.996447 6.316747 8.892857 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626378343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204937727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 764. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000002637 -0.000001931 2 9 0.000000181 -0.000001808 -0.000000459 3 9 -0.000000251 0.000001428 0.000000094 4 8 0.000000010 0.000001137 0.000000377 5 7 0.000000045 -0.000000631 0.000002470 6 7 0.000000122 -0.000000284 -0.000001204 7 7 0.000000130 0.000000520 0.000003044 8 7 0.000000191 -0.000000607 0.000004413 9 7 -0.000000298 0.000001596 -0.000000010 10 6 -0.000000031 0.000000071 0.000000172 11 6 -0.000000047 -0.000000134 -0.000001397 12 6 0.000000243 -0.000001119 0.000001080 13 6 -0.000000148 0.000000520 -0.000000207 14 6 -0.000000131 0.000000758 -0.000002574 15 6 0.000000158 -0.000000910 -0.000001195 16 6 0.000000023 -0.000000524 0.000000046 17 6 -0.000000162 0.000001836 0.000000432 18 6 -0.000000122 -0.000001173 -0.000001419 19 6 0.000000097 -0.000000199 -0.000000137 20 6 -0.000000450 0.000002114 0.000000349 21 6 0.000000161 -0.000001485 0.000003008 22 6 0.000000426 -0.000002500 -0.000001359 23 6 -0.000000017 0.000001202 -0.000000007 24 6 0.000000170 -0.000000546 -0.000000967 25 6 -0.000000163 0.000000234 0.000004306 26 6 0.000000359 -0.000001270 -0.000001349 27 6 -0.000000147 0.000000848 -0.000000700 28 6 -0.000000096 -0.000000775 -0.000001004 29 6 -0.000000077 0.000001246 -0.000000095 30 6 -0.000000031 0.000000648 -0.000000639 31 6 -0.000000196 0.000001122 -0.000000361 32 1 0.000000181 -0.000001085 -0.000001722 33 1 0.000000185 -0.000001155 0.000001275 34 1 0.000000249 -0.000002006 0.000000747 35 1 -0.000000241 0.000001691 -0.000002094 36 1 -0.000000149 0.000001342 -0.000002396 37 1 -0.000000112 0.000000557 -0.000003450 38 1 -0.000000240 0.000001438 0.000001446 39 1 -0.000000328 0.000002582 0.000000516 40 1 0.000000133 -0.000001018 -0.000000348 41 1 -0.000000449 0.000003203 0.000000494 42 1 0.000000270 -0.000002123 0.000002711 43 1 0.000000463 -0.000003320 -0.000001707 44 1 -0.000000115 0.000001233 0.000004985 45 1 0.000000280 -0.000002300 -0.000001792 46 1 -0.000000174 0.000001269 -0.000000256 47 1 0.000000192 -0.000001294 -0.000001329 48 1 -0.000000340 0.000002309 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000078 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 120 162 163 211 213 DE= 7.73D-12 DEPred=-3.73D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00259 0.00280 0.00346 0.00470 0.00547 Eigenvalues --- 0.00769 0.01013 0.01152 0.01540 0.01715 Eigenvalues --- 0.01784 0.01849 0.01884 0.02057 0.02099 Eigenvalues --- 0.02141 0.02152 0.02184 0.02195 0.02196 Eigenvalues --- 0.02216 0.02222 0.02235 0.02264 0.02274 Eigenvalues --- 0.02283 0.02323 0.02348 0.02409 0.02497 Eigenvalues --- 0.02542 0.02803 0.02943 0.03970 0.04450 Eigenvalues --- 0.05002 0.05314 0.05580 0.05621 0.05653 Eigenvalues --- 0.05682 0.05889 0.06550 0.06948 0.07361 Eigenvalues --- 0.08138 0.08272 0.08609 0.09275 0.12480 Eigenvalues --- 0.13342 0.14657 0.15054 0.15514 0.15641 Eigenvalues --- 0.15924 0.15976 0.15992 0.16004 0.16018 Eigenvalues --- 0.16047 0.16065 0.16148 0.16469 0.16647 Eigenvalues --- 0.17619 0.19708 0.20901 0.21512 0.21849 Eigenvalues --- 0.22295 0.22738 0.22837 0.23304 0.23802 Eigenvalues --- 0.24205 0.24386 0.24492 0.24985 0.25090 Eigenvalues --- 0.25266 0.25502 0.25960 0.26685 0.27388 Eigenvalues --- 0.28436 0.29784 0.30203 0.31809 0.32428 Eigenvalues --- 0.32782 0.33726 0.33915 0.34401 0.34537 Eigenvalues --- 0.34673 0.34717 0.34858 0.35163 0.35395 Eigenvalues --- 0.35499 0.35538 0.35586 0.35664 0.35692 Eigenvalues --- 0.35730 0.35973 0.36073 0.36230 0.37150 Eigenvalues --- 0.37310 0.40010 0.41950 0.42187 0.42873 Eigenvalues --- 0.43281 0.43884 0.45101 0.45960 0.46473 Eigenvalues --- 0.46730 0.47247 0.47624 0.47845 0.48016 Eigenvalues --- 0.49404 0.49539 0.50671 0.51360 0.51966 Eigenvalues --- 0.53557 0.53797 0.55075 0.56176 0.62335 Eigenvalues --- 0.65167 0.68508 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.07387648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57658 0.42342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 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 0.000023 0.000004 NO Predicted change in Energy=-2.104228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710327 2.595255 2 9 0 -3.549838 -0.978260 1.772320 3 9 0 -6.993178 -0.952010 -1.392052 4 8 0 -0.814880 0.230114 -1.271336 5 7 0 -2.110113 2.017348 0.699249 6 7 0 1.553251 -1.056711 0.251091 7 7 0 -1.842824 2.724446 -0.423168 8 7 0 -3.649939 3.570791 0.627757 9 7 0 8.624546 1.003997 -1.667030 10 6 0 -1.512283 -0.225093 -0.138759 11 6 0 -0.879972 -1.585515 0.283930 12 6 0 -1.358436 0.815105 0.998568 13 6 0 -2.998291 -0.432518 -0.467528 14 6 0 -0.816997 -2.562785 -0.894344 15 6 0 0.486862 -1.414895 0.895938 16 6 0 -3.943200 -0.794327 0.490845 17 6 0 -3.470591 -0.256770 -1.768120 18 6 0 2.655286 -0.987987 1.077174 19 6 0 -5.286949 -0.974762 0.214094 20 6 0 -4.810329 -0.427853 -2.099017 21 6 0 -3.193795 2.528150 1.301897 22 6 0 2.412472 -1.306133 2.384752 23 6 0 -5.696812 -0.783866 -1.096154 24 6 0 3.949634 -0.574727 0.501320 25 6 0 -2.793057 3.643554 -0.419539 26 6 0 5.148116 -0.723132 1.210035 27 6 0 3.983986 -0.018758 -0.783142 28 6 0 6.352231 -0.316825 0.657984 29 6 0 5.183024 0.389017 -1.346155 30 6 0 6.372923 0.242759 -0.624800 31 6 0 7.618200 0.663587 -1.201731 32 1 0 -1.533998 -2.002956 1.054635 33 1 0 -0.303031 1.077069 1.095223 34 1 0 -1.721744 0.427232 1.949169 35 1 0 -0.154815 -2.176428 -1.669804 36 1 0 -1.811693 -2.712804 -1.320757 37 1 0 -0.436245 -3.529555 -0.556749 38 1 0 -1.005259 1.178576 -1.369878 39 1 0 -2.756046 0.015000 -2.535246 40 1 0 -5.984593 -1.252106 0.993834 41 1 0 -5.164889 -0.289030 -3.112976 42 1 0 -3.601870 2.117696 2.214128 43 1 0 3.096826 -1.312778 3.220012 44 1 0 -2.862574 4.390570 -1.196871 45 1 0 5.149726 -1.170932 2.197660 46 1 0 3.056698 0.090718 -1.332891 47 1 0 7.276208 -0.436348 1.212105 48 1 0 5.201991 0.821278 -2.340153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603189 4.266615 6.291531 0.000000 5 N 5.071062 3.492558 6.085635 2.958892 0.000000 6 N 2.560267 5.325581 8.703582 3.095439 4.803220 7 N 5.961681 4.630777 6.401657 2.828030 1.353237 8 N 7.154715 4.691898 5.976002 4.775378 2.188460 9 N 9.349833 12.805237 15.742137 9.479358 11.038979 10 C 3.851532 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661410 2.935490 6.370877 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922264 4.134033 6.402150 2.818228 5.018895 15 C 1.745966 4.153750 7.835825 3.016233 4.308510 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247533 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243949 9.959480 4.363636 5.646583 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937427 3.555696 5.814136 4.190673 1.341070 22 C 1.716224 6.002643 10.141790 5.113006 5.860053 23 C 7.493172 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617111 11.111811 5.146909 6.593828 25 C 7.096622 5.170893 6.301270 4.036127 2.088695 26 C 4.708263 8.719843 12.419109 6.528645 7.775154 27 C 4.968185 8.013086 11.033579 4.830050 6.594032 28 C 6.082093 9.986502 13.516880 7.442372 8.778458 29 C 6.286814 9.373218 12.249913 6.000475 7.747579 30 C 6.761082 10.280966 13.441310 7.216833 8.767222 31 C 8.192487 11.673291 14.701658 8.444500 10.004322 32 H 2.777004 2.372485 6.073995 3.303615 4.076893 33 H 3.338437 3.901871 7.420361 2.565136 2.075202 34 H 3.336918 2.312707 6.391720 3.351554 2.059514 35 H 4.386451 4.980965 6.952666 2.527034 5.198400 36 H 4.789855 3.949293 5.472958 3.107546 5.152069 37 H 3.830222 4.650605 7.094706 3.845661 5.928533 38 H 5.213120 4.582601 6.355711 0.972386 2.491090 39 H 6.453397 4.491303 4.493917 2.326342 3.858573 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347631 5.191295 2.596876 4.752234 5.402231 42 H 5.814315 3.127755 5.824826 4.845487 2.128442 43 H 2.453392 6.810717 11.099976 6.152574 6.675043 44 H 8.044172 6.173554 6.755971 4.637671 3.129481 45 H 4.442693 8.712087 12.664284 7.040837 8.069426 46 H 4.894768 7.377762 10.103999 3.874575 5.876856 47 H 6.784172 10.854068 14.514232 8.489839 9.715280 48 H 7.107572 9.835918 12.359838 6.139591 8.008459 6 7 8 9 10 6 N 0.000000 7 N 5.126899 0.000000 8 N 6.973438 2.255307 0.000000 9 N 7.611104 10.680495 12.748234 0.000000 10 C 3.200168 2.981598 4.423331 10.324804 0.000000 11 C 2.490239 4.472453 5.863311 10.042294 1.558599 12 C 3.541234 2.429310 3.603095 10.334458 1.548933 13 C 4.650007 3.362067 4.201282 11.772541 1.536012 14 C 3.032879 5.406397 6.925539 10.122337 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507931 4.198662 4.377099 12.877835 2.574836 17 C 5.473218 3.653241 4.519138 12.161090 2.547703 18 C 1.378992 6.022141 7.793606 6.865182 4.407850 19 C 6.840791 5.094334 4.849017 14.176876 3.864532 20 C 6.812754 4.642364 4.977042 13.517865 3.841982 21 C 6.040685 2.199887 1.322737 12.280503 3.533174 22 C 2.313651 6.499040 7.976481 7.768108 4.789620 23 C 7.379223 5.254939 5.111222 14.443810 4.328870 24 C 2.457148 6.729918 8.657645 5.389704 5.510398 25 C 6.436819 1.322013 1.355127 11.784955 4.084808 26 C 3.735492 7.964068 9.807273 4.831774 6.813825 27 C 2.838213 6.450307 8.552913 4.833434 5.537760 28 C 4.872699 8.807789 10.731164 3.509084 7.905302 29 C 4.220968 7.461144 9.593813 3.510731 6.830964 30 C 5.068041 8.584750 10.634964 2.595290 7.914013 31 C 6.469445 9.714127 11.780060 1.159790 9.235009 32 H 3.327488 4.962621 5.977130 10.938247 2.141368 33 H 2.951501 2.718515 4.199877 9.345428 2.163476 34 H 3.976324 3.304517 3.917401 10.975211 2.197464 35 H 2.803764 5.331232 7.108108 9.337681 2.827459 36 H 4.066473 5.510927 6.830770 11.083754 2.770464 37 H 3.275005 6.411618 7.883260 10.192338 3.500292 38 H 3.764308 1.996870 4.087490 9.635970 1.934687 39 H 5.242355 3.554708 4.842239 11.456430 2.710672 40 H 7.576869 5.913976 5.370750 15.019892 4.726423 41 H 7.552463 5.229936 5.584476 13.925201 4.710794 42 H 6.364405 3.227649 2.151829 12.875906 3.923151 43 H 3.355993 7.346569 8.722836 7.733453 5.805884 44 H 7.160236 2.101066 2.149709 11.985152 4.924148 45 H 4.091065 8.422498 10.118431 5.633872 7.122909 46 H 2.466970 5.636438 7.806025 5.652138 4.732999 47 H 5.836149 9.788845 11.652439 3.490275 8.894214 48 H 4.853317 7.544952 9.732676 3.492902 7.143004 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400828 5.887070 4.292275 2.217468 19 C 4.449645 4.387738 2.448794 4.871439 5.830568 20 C 4.739865 4.801619 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454655 6.032434 5.409218 22 C 3.915571 4.543226 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527208 24 C 4.939033 5.509492 7.016592 5.349862 3.585025 25 C 5.612301 3.474088 4.081518 6.530612 6.170596 26 C 6.159482 6.689253 8.322417 6.587512 4.722763 27 C 5.220293 5.693091 7.001643 5.434508 4.122910 28 C 7.352160 7.800746 9.418728 7.671499 5.972013 29 C 6.581480 6.962038 8.269270 6.702054 5.507724 30 C 7.534777 7.920657 9.396829 7.722609 6.301284 31 C 8.915412 9.243606 10.698149 9.036399 7.718568 32 H 1.093615 2.824081 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166128 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776156 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932958 40 H 5.164521 5.067023 3.424223 5.655717 6.474242 41 H 5.619640 5.710779 3.422446 5.384835 7.020061 42 H 4.984793 2.864843 3.749557 6.270966 5.561884 43 H 4.950746 5.414061 7.177970 5.814504 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021538 45 H 6.339677 6.909294 8.604573 6.862910 4.847299 46 H 4.573974 5.045180 6.138853 4.715815 3.720028 47 H 8.288870 8.727474 10.410885 8.628953 6.866786 48 H 7.047605 7.361134 8.504314 7.054819 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154202 6.828285 4.223150 4.787207 22 C 6.651571 7.277221 1.367455 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895895 7.766029 1.475713 9.249703 9.138943 25 C 4.674015 4.182135 7.305873 5.286760 4.844212 26 C 9.119996 9.130663 2.510379 10.485504 10.497983 27 C 8.066277 7.523135 2.483067 9.373295 8.901622 28 C 10.307853 10.118173 3.780685 11.666209 11.498527 29 C 9.384180 8.687931 3.762728 10.673079 10.054908 30 C 10.427972 9.922272 4.269927 11.753243 11.299919 31 C 11.775240 11.141326 5.705403 13.085550 12.508585 32 H 2.753706 3.842851 4.310542 3.980997 4.812569 33 H 4.137417 4.473398 3.607828 5.461303 5.725704 34 H 2.924685 4.164681 4.682052 4.205563 5.163172 35 H 4.574983 3.832639 4.105478 5.597488 4.991548 36 H 3.392016 2.997362 5.355275 4.177794 3.849481 37 H 4.569208 4.624479 4.322828 5.536290 5.579584 38 H 3.998266 2.880396 4.907305 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400896 4.638278 7.077424 4.050052 5.152030 43 H 7.568296 8.314300 2.211831 8.912771 9.570698 44 H 5.558713 4.721629 8.034111 6.054354 5.274924 45 H 9.259393 9.532732 2.740655 10.625310 10.872732 46 H 7.287515 6.551006 2.670796 8.552477 7.921236 47 H 11.248266 11.153820 4.655688 12.614232 12.531879 48 H 9.708720 8.758030 4.630040 10.943848 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794287 8.840247 0.000000 24 C 7.829263 2.538728 9.780061 0.000000 25 C 2.089990 7.711095 5.337757 8.006608 0.000000 26 C 8.953589 3.033743 11.087591 1.400236 9.207915 27 C 7.896498 3.763315 9.716029 1.400044 7.711878 28 C 9.981740 4.413860 12.185014 2.421472 10.024069 29 C 9.042078 4.946631 10.945729 2.421408 8.664208 30 C 10.022838 5.209764 12.122485 2.794416 9.778688 31 C 11.253621 6.621349 13.393872 4.229915 10.857546 32 H 4.831872 4.222487 4.841601 5.693524 5.970050 33 H 3.241121 3.836208 6.112126 4.600687 3.883501 34 H 2.645704 4.504001 5.151885 5.938411 4.135604 35 H 6.340304 4.877274 5.742999 4.911795 6.511196 36 H 6.021305 5.792503 4.343432 6.409698 6.494502 37 H 6.910459 4.659530 5.958468 5.393186 7.551615 38 H 3.708021 5.652602 5.092816 5.579105 3.189904 39 H 4.607734 7.257090 3.370056 7.384759 4.200475 40 H 4.708905 8.511655 2.161045 9.969468 6.012571 41 H 5.595786 9.416789 2.143682 9.809144 5.324041 42 H 1.080353 6.922718 4.875019 8.198053 3.149385 43 H 7.616023 1.079835 9.810052 2.943346 8.514828 44 H 3.134033 8.550238 5.900664 8.599082 1.080329 45 H 9.170603 2.746970 11.342241 2.161771 9.649706 46 H 7.207763 4.023318 8.800277 2.145806 6.904817 47 H 10.881971 5.078145 13.181354 3.404476 10.986263 48 H 9.309520 5.884898 11.086385 3.404585 8.693377 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523544 8.389466 33 H 5.741856 4.807038 6.813709 6.044050 6.944272 34 H 7.004615 6.341907 8.210350 7.650911 8.496057 35 H 6.206981 4.750935 7.156701 5.931170 7.039592 36 H 7.668288 6.413799 8.735319 7.651667 8.729700 37 H 6.494815 5.649371 7.607931 6.895981 7.784584 38 H 6.938045 5.164342 7.776960 6.238494 7.474521 39 H 8.777685 6.964126 9.657512 8.036334 9.329510 40 H 11.147366 10.200557 12.376784 11.527554 12.552402 41 H 11.190842 9.444739 12.118786 10.519540 11.815030 42 H 9.254229 8.431683 10.364970 9.635264 10.539042 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803790 8.154063 10.512502 8.987011 10.140316 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257897 3.317149 0.000000 34 H 9.859949 2.596393 1.778836 0.000000 35 H 8.288820 3.058564 4.272304 4.725599 0.000000 36 H 10.016839 2.494692 4.740902 4.534351 1.776170 37 H 9.103435 2.476313 4.895686 4.856779 1.774556 38 H 8.640459 4.034845 2.565180 3.477634 3.474084 39 H 10.479690 4.295672 4.508390 4.620574 3.509665 40 H 13.911375 4.513897 6.141293 4.680249 6.475774 41 H 12.960236 5.787046 6.573647 6.163895 5.544895 42 H 11.818312 4.753977 3.635545 2.542193 6.738443 43 H 6.625756 5.158462 4.667454 5.278380 5.935433 44 H 11.123715 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831613 6.000120 7.059248 6.641269 46 H 4.599205 5.581957 4.261033 5.806778 3.945538 47 H 2.674588 8.949793 7.729745 9.069299 8.158026 48 H 2.675619 8.054467 6.494036 8.154242 6.175029 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131725 4.675447 2.403591 0.000000 40 H 4.990397 6.194776 6.024045 4.948079 0.000000 41 H 4.508952 6.276574 4.742867 2.495743 4.297129 42 H 6.247710 7.042044 4.524316 5.262443 4.303726 43 H 6.831707 5.626776 6.640860 8.315173 9.350493 44 H 7.181756 8.308142 3.714359 4.576921 6.810726 45 H 7.950974 6.659801 7.492086 9.290214 11.199502 46 H 5.617928 5.090130 4.205270 5.936277 9.431954 47 H 9.705030 8.495805 8.823679 10.718791 13.287662 48 H 7.919638 7.341661 6.292777 8.001156 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459959 7.592923 0.000000 44 H 5.556148 4.165025 9.356895 0.000000 45 H 11.634943 9.349106 2.297764 10.327154 0.000000 46 H 8.420654 7.811947 4.764487 7.317446 4.293870 47 H 13.172279 11.218724 4.718798 11.484651 2.456188 48 H 10.454772 9.996507 6.316751 8.892927 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624217606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202776977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2291 1673. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000357 -0.000002769 -0.000001658 2 9 0.000000251 -0.000001806 -0.000000384 3 9 -0.000000151 0.000001456 0.000000104 4 8 -0.000000152 0.000001272 0.000000430 5 7 0.000000258 -0.000000857 0.000002465 6 7 0.000000166 -0.000000167 -0.000001128 7 7 -0.000000079 0.000000496 0.000002937 8 7 0.000000313 -0.000000653 0.000004149 9 7 -0.000000305 0.000001626 -0.000000028 10 6 0.000000051 0.000000132 -0.000000011 11 6 -0.000000014 -0.000000317 -0.000001436 12 6 0.000000174 -0.000001089 0.000001110 13 6 -0.000000027 0.000000489 0.000000146 14 6 -0.000000134 0.000000896 -0.000002402 15 6 0.000000172 -0.000000920 -0.000001472 16 6 -0.000000019 -0.000000513 -0.000000112 17 6 -0.000000310 0.000001801 0.000000195 18 6 0.000000063 -0.000001174 -0.000001334 19 6 0.000000014 -0.000000177 -0.000000215 20 6 -0.000000304 0.000002137 0.000000343 21 6 -0.000000021 -0.000001123 0.000003148 22 6 0.000000377 -0.000002477 -0.000001670 23 6 -0.000000164 0.000001135 0.000000097 24 6 0.000000036 -0.000000576 -0.000001056 25 6 -0.000000170 0.000000428 0.000004347 26 6 0.000000070 -0.000001343 -0.000001417 27 6 -0.000000136 0.000000736 -0.000000366 28 6 0.000000104 -0.000000842 -0.000000975 29 6 -0.000000388 0.000001376 -0.000000274 30 6 -0.000000204 0.000000528 -0.000000447 31 6 0.000000226 0.000001256 -0.000000469 32 1 0.000000107 -0.000001109 -0.000001710 33 1 0.000000213 -0.000001135 0.000001237 34 1 0.000000249 -0.000002026 0.000000820 35 1 -0.000000234 0.000001697 -0.000002107 36 1 -0.000000214 0.000001339 -0.000002424 37 1 -0.000000095 0.000000549 -0.000003445 38 1 -0.000000200 0.000001382 0.000001461 39 1 -0.000000322 0.000002569 0.000000481 40 1 0.000000140 -0.000000979 -0.000000358 41 1 -0.000000417 0.000003182 0.000000528 42 1 0.000000336 -0.000002291 0.000002817 43 1 0.000000422 -0.000003353 -0.000001689 44 1 -0.000000119 0.000001162 0.000005004 45 1 0.000000321 -0.000002364 -0.000001840 46 1 -0.000000157 0.000001358 -0.000000211 47 1 0.000000212 -0.000001353 -0.000001386 48 1 -0.000000295 0.000002414 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005004 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000099 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 120 144 162 163 211 214 DE= 4.59D-11 DEPred=-2.10D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00252 0.00286 0.00449 0.00520 0.00565 Eigenvalues --- 0.00750 0.01025 0.01138 0.01534 0.01724 Eigenvalues --- 0.01772 0.01866 0.01906 0.02082 0.02104 Eigenvalues --- 0.02138 0.02151 0.02181 0.02192 0.02198 Eigenvalues --- 0.02214 0.02221 0.02236 0.02264 0.02275 Eigenvalues --- 0.02283 0.02311 0.02373 0.02482 0.02527 Eigenvalues --- 0.02535 0.02784 0.03037 0.03966 0.04623 Eigenvalues --- 0.05009 0.05311 0.05571 0.05618 0.05636 Eigenvalues --- 0.05680 0.05918 0.06539 0.06899 0.07378 Eigenvalues --- 0.08122 0.08265 0.08591 0.09275 0.12474 Eigenvalues --- 0.13331 0.14700 0.15101 0.15503 0.15631 Eigenvalues --- 0.15920 0.15977 0.15992 0.16003 0.16019 Eigenvalues --- 0.16046 0.16064 0.16149 0.16468 0.16701 Eigenvalues --- 0.17627 0.19841 0.20266 0.21588 0.21886 Eigenvalues --- 0.22306 0.22695 0.22832 0.23294 0.23787 Eigenvalues --- 0.24160 0.24314 0.24483 0.24986 0.25131 Eigenvalues --- 0.25252 0.25524 0.25939 0.26644 0.27389 Eigenvalues --- 0.28368 0.29760 0.30250 0.31792 0.32424 Eigenvalues --- 0.32830 0.33725 0.33784 0.34388 0.34535 Eigenvalues --- 0.34667 0.34706 0.34857 0.35152 0.35387 Eigenvalues --- 0.35499 0.35548 0.35587 0.35659 0.35682 Eigenvalues --- 0.35730 0.35953 0.36074 0.36211 0.37065 Eigenvalues --- 0.37305 0.40005 0.41942 0.42156 0.42865 Eigenvalues --- 0.43229 0.43880 0.44998 0.45979 0.46539 Eigenvalues --- 0.46738 0.47254 0.47616 0.47840 0.47992 Eigenvalues --- 0.49466 0.49656 0.50985 0.51356 0.51914 Eigenvalues --- 0.53546 0.53839 0.55067 0.56164 0.62390 Eigenvalues --- 0.65201 0.68269 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.58731416D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32271 0.67729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 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D25 3.13483 0.00000 0.00000 -0.00000 0.00000 3.13483 D26 0.01486 0.00000 -0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00000 0.00000 -0.91327 D31 1.25625 0.00000 0.00000 0.00000 0.00000 1.25625 D32 -2.98096 0.00000 0.00000 0.00000 0.00000 -2.98096 D33 -2.98383 0.00000 0.00000 0.00000 0.00000 -2.98383 D34 -0.81430 0.00000 0.00000 0.00000 0.00000 -0.81430 D35 1.23167 0.00000 0.00000 0.00000 0.00000 1.23168 D36 1.18259 0.00000 0.00000 0.00000 0.00000 1.18260 D37 -2.93106 0.00000 0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 0.00000 0.00000 0.00000 0.00000 -0.88508 D39 1.23354 -0.00000 -0.00000 0.00000 -0.00000 1.23354 D40 -0.85046 0.00000 -0.00000 0.00000 -0.00000 -0.85046 D41 -2.95726 0.00000 -0.00000 0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 0.00000 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0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D81 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 0.00000 -3.12306 D87 3.13052 -0.00000 -0.00000 0.00000 -0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92869 0.00000 0.00001 -0.00000 0.00001 -2.92868 D90 0.21462 0.00000 0.00001 -0.00000 0.00001 0.21463 D91 0.22800 0.00000 0.00001 -0.00000 0.00001 0.22801 D92 -2.91188 0.00000 0.00001 -0.00000 0.00001 -2.91187 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 -0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 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=-3.001254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710348 2.595252 2 9 0 -3.549835 -0.978249 1.772325 3 9 0 -6.993183 -0.952003 -1.392037 4 8 0 -0.814880 0.230101 -1.271344 5 7 0 -2.110101 2.017348 0.699238 6 7 0 1.553248 -1.056713 0.251091 7 7 0 -1.842813 2.724440 -0.423184 8 7 0 -3.649922 3.570797 0.627744 9 7 0 8.624537 1.004028 -1.667016 10 6 0 -1.512282 -0.225099 -0.138764 11 6 0 -0.879975 -1.585521 0.283930 12 6 0 -1.358427 0.815104 0.998559 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817003 -2.562794 -0.894341 15 6 0 0.486860 -1.414903 0.895937 16 6 0 -3.943199 -0.794321 0.490850 17 6 0 -3.470595 -0.256776 -1.768118 18 6 0 2.655284 -0.987995 1.077174 19 6 0 -5.286950 -0.974752 0.214104 20 6 0 -4.810334 -0.427857 -2.099011 21 6 0 -3.193780 2.528157 1.301887 22 6 0 2.412472 -1.306151 2.384749 23 6 0 -5.696815 -0.783861 -1.096144 24 6 0 3.949631 -0.574728 0.501321 25 6 0 -2.793043 3.643552 -0.419555 26 6 0 5.148115 -0.723147 1.210030 27 6 0 3.983979 -0.018737 -0.783130 28 6 0 6.352228 -0.316831 0.657982 29 6 0 5.183015 0.389046 -1.346141 30 6 0 6.372917 0.242774 -0.624793 31 6 0 7.618192 0.663612 -1.201721 32 1 0 -1.534002 -2.002958 1.054637 33 1 0 -0.303022 1.077064 1.095210 34 1 0 -1.721734 0.427236 1.949163 35 1 0 -0.154820 -2.176442 -1.669803 36 1 0 -1.811700 -2.712812 -1.320754 37 1 0 -0.436254 -3.529565 -0.556743 38 1 0 -1.005256 1.178563 -1.369889 39 1 0 -2.756050 0.014988 -2.535248 40 1 0 -5.984592 -1.252091 0.993847 41 1 0 -5.164896 -0.289038 -3.112970 42 1 0 -3.601852 2.117709 2.214121 43 1 0 3.096827 -1.312800 3.220008 44 1 0 -2.862560 4.390565 -1.196891 45 1 0 5.149727 -1.170965 2.197648 46 1 0 3.056688 0.090749 -1.332875 47 1 0 7.276207 -0.436365 1.212097 48 1 0 5.201979 0.821325 -2.340132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603196 4.266615 6.291531 0.000000 5 N 5.071074 3.492557 6.085636 2.958892 0.000000 6 N 2.560267 5.325576 8.703581 3.095438 4.803209 7 N 5.961694 4.630776 6.401657 2.828029 1.353237 8 N 7.154726 4.691897 5.976004 4.775379 2.188460 9 N 9.349833 12.805226 15.742136 9.479352 11.038951 10 C 3.851538 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370363 2.391568 3.829668 12 C 3.661421 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370433 4.133248 2.419189 2.855184 14 C 3.922259 4.134036 6.402151 2.818226 5.018895 15 C 1.745966 4.153748 7.835824 3.016235 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362909 17 C 6.247535 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243943 9.959478 4.363638 5.646576 19 C 6.538401 2.333588 2.343382 4.863911 4.390944 20 C 7.394976 4.108410 2.353587 4.132988 4.593526 21 C 5.937438 3.555695 5.814138 4.190673 1.341071 22 C 1.716224 6.002639 10.141789 5.113012 5.860057 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617103 11.111810 5.146908 6.593814 25 C 7.096634 5.170892 6.301271 4.036127 2.088695 26 C 4.708263 8.719838 12.419107 6.528645 7.775148 27 C 4.968184 8.013074 11.033577 4.830044 6.594003 28 C 6.082093 9.986495 13.516879 7.442371 8.778446 29 C 6.286814 9.373206 12.249911 6.000467 7.747547 30 C 6.761082 10.280956 13.441308 7.216829 8.767198 31 C 8.192486 11.673280 14.701656 8.444494 10.004296 32 H 2.777003 2.372485 6.073992 3.303615 4.076893 33 H 3.338451 3.901870 7.420362 2.565136 2.075203 34 H 3.336927 2.312707 6.391720 3.351554 2.059515 35 H 4.386447 4.980967 6.952669 2.527033 5.198399 36 H 4.789851 3.949298 5.472960 3.107543 5.152070 37 H 3.830213 4.650608 7.094707 3.845660 5.928533 38 H 5.213130 4.582601 6.355711 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858575 40 H 6.945153 2.570809 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402233 42 H 5.814324 3.127754 5.824829 4.845487 2.128442 43 H 2.453392 6.810714 11.099975 6.152581 6.675049 44 H 8.044185 6.173553 6.755972 4.637671 3.129481 45 H 4.442693 8.712085 12.664282 7.040841 8.069429 46 H 4.894767 7.377748 10.103996 3.874565 5.876817 47 H 6.784173 10.854063 14.514231 8.489839 9.715273 48 H 7.107571 9.835904 12.359836 6.139581 8.008418 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973428 2.255307 0.000000 9 N 7.611105 10.680466 12.748198 0.000000 10 C 3.200163 2.981598 4.423331 10.324796 0.000000 11 C 2.490239 4.472452 5.863311 10.042295 1.558599 12 C 3.541223 2.429310 3.603095 10.334436 1.548933 13 C 4.650005 3.362067 4.201283 11.772535 1.536012 14 C 3.032884 5.406397 6.925540 10.122348 2.553259 15 C 1.296654 4.929667 6.483987 8.868019 2.546136 16 C 5.507927 4.198661 4.377099 12.877827 2.574836 17 C 5.473217 3.653241 4.519140 12.161088 2.547703 18 C 1.378992 6.022136 7.793599 6.865182 4.407848 19 C 6.840789 5.094333 4.849018 14.176870 3.864532 20 C 6.812754 4.642365 4.977045 13.517865 3.841982 21 C 6.040674 2.199888 1.322737 12.280471 3.533175 22 C 2.313651 6.499046 7.976484 7.768107 4.789622 23 C 7.379222 5.254939 5.111224 14.443808 4.328870 24 C 2.457148 6.729906 8.657630 5.389704 5.510394 25 C 6.436809 1.322013 1.355127 11.784922 4.084808 26 C 3.735491 7.964064 9.807265 4.831774 6.813823 27 C 2.838214 6.450278 8.552880 4.833434 5.537750 28 C 4.872699 8.807778 10.731149 3.509084 7.905298 29 C 4.220969 7.461111 9.593775 3.510732 6.830954 30 C 5.068041 8.584726 10.634936 2.595290 7.914006 31 C 6.469445 9.714101 11.780027 1.159790 9.235001 32 H 3.327488 4.962621 5.977131 10.938248 2.141368 33 H 2.951488 2.718515 4.199877 9.345402 2.163476 34 H 3.976313 3.304518 3.917401 10.975189 2.197464 35 H 2.803769 5.331231 7.108108 9.337693 2.827459 36 H 4.066477 5.510926 6.830771 11.083765 2.770463 37 H 3.275013 6.411617 7.883261 10.192355 3.500292 38 H 3.764304 1.996869 4.087489 9.635957 1.934687 39 H 5.242355 3.554708 4.842241 11.456430 2.710671 40 H 7.576866 5.913975 5.370750 15.019884 4.726423 41 H 7.552463 5.229937 5.584479 13.925203 4.710794 42 H 6.364394 3.227649 2.151829 12.875873 3.923152 43 H 3.355993 7.346578 8.722842 7.733452 5.805888 44 H 7.160227 2.101066 2.149709 11.985117 4.924148 45 H 4.091063 8.422503 10.118435 5.633873 7.122910 46 H 2.466972 5.636398 7.805983 5.652138 4.732986 47 H 5.836148 9.788839 11.652429 3.490275 8.894212 48 H 4.853319 7.544908 9.732627 3.492902 7.142992 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849591 4.491618 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400821 5.887068 4.292277 2.217467 19 C 4.449645 4.387738 2.448794 4.871442 5.830566 20 C 4.739864 4.801619 2.438290 4.685710 6.164757 21 C 4.828278 2.528849 3.454656 6.032435 5.409217 22 C 3.915571 4.543229 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509479 7.016588 5.349867 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170596 26 C 6.159481 6.689247 8.322415 6.587512 4.722762 27 C 5.220294 5.693067 7.001637 5.434521 4.122910 28 C 7.352159 7.800736 9.418725 7.671502 5.972013 29 C 6.581481 6.962012 8.269263 6.702067 5.507724 30 C 7.534777 7.920638 9.396824 7.722617 6.301284 31 C 8.915413 9.243585 10.698143 9.036409 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166127 4.185471 3.545710 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753192 39 H 3.745537 3.883468 2.129417 3.619038 4.932959 40 H 5.164521 5.067022 3.424223 5.655720 6.474240 41 H 5.619640 5.710780 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749559 6.270968 5.561881 43 H 4.950746 5.414066 7.177972 5.814501 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021538 45 H 6.339675 6.909295 8.604572 6.862905 4.847297 46 H 4.573976 5.045148 6.138845 4.715834 3.720029 47 H 8.288870 8.727468 10.410883 8.628954 6.866785 48 H 7.047607 7.361102 8.504306 7.054837 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154204 6.828277 4.223151 4.787209 22 C 6.651569 7.277223 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249699 9.138943 25 C 4.674014 4.182136 7.305867 5.286760 4.844213 26 C 9.119992 9.130664 2.510378 10.485501 10.497983 27 C 8.066269 7.523133 2.483067 9.373289 8.901621 28 C 10.307849 10.118173 3.780685 11.666205 11.498527 29 C 9.384171 8.687929 3.762728 10.673072 10.054907 30 C 10.427965 9.922271 4.269927 11.753238 11.299918 31 C 11.775233 11.141324 5.705403 13.085544 12.508584 32 H 2.753705 3.842849 4.310542 3.980995 4.812566 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164681 4.682044 4.205563 5.163172 35 H 4.574986 3.832642 4.105481 5.597492 4.991551 36 H 3.392020 2.997362 5.355277 4.177798 3.849481 37 H 4.569210 4.624478 4.322831 5.536291 5.579584 38 H 3.998265 2.880396 4.907306 5.047643 4.194141 39 H 3.349861 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644313 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638280 7.077415 4.050054 5.152033 43 H 7.568295 8.314302 2.211831 8.912769 9.570699 44 H 5.558713 4.721630 8.034107 6.054354 5.274925 45 H 9.259391 9.532733 2.740654 10.625308 10.872732 46 H 7.287506 6.551003 2.670796 8.552469 7.921234 47 H 11.248262 11.153820 4.655688 12.614229 12.531879 48 H 9.708710 8.758027 4.630040 10.943840 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829247 2.538728 9.780059 0.000000 25 C 2.089990 7.711101 5.337758 8.006595 0.000000 26 C 8.953581 3.033744 11.087589 1.400235 9.207910 27 C 7.896466 3.763314 9.716026 1.400044 7.711847 28 C 9.981725 4.413860 12.185012 2.421472 10.024057 29 C 9.042042 4.946630 10.945726 2.421408 8.664172 30 C 10.022811 5.209764 12.122482 2.794415 9.778662 31 C 11.253591 6.621348 13.393870 4.229915 10.857516 32 H 4.831873 4.222486 4.841598 5.693525 5.970051 33 H 3.241121 3.836213 6.112126 4.600671 3.883502 34 H 2.645705 4.504001 5.151886 5.938397 4.135604 35 H 6.340305 4.877272 5.743003 4.911800 6.511196 36 H 6.021307 5.792501 4.343434 6.409703 6.494502 37 H 6.910459 4.659526 5.958469 5.393194 7.551615 38 H 3.708022 5.652608 5.092816 5.579101 3.189904 39 H 4.607736 7.257093 3.370056 7.384760 4.200477 40 H 4.708906 8.511652 2.161045 9.969463 6.012571 41 H 5.595789 9.416790 2.143682 9.809145 5.324043 42 H 1.080353 6.922718 4.875022 8.198036 3.149385 43 H 7.616027 1.079835 9.810051 2.943345 8.514836 44 H 3.134033 8.550244 5.900665 8.599070 1.080329 45 H 9.170605 2.746971 11.342240 2.161771 9.649711 46 H 7.207723 4.023317 8.800274 2.145806 6.904775 47 H 10.881961 5.078146 13.181352 3.404476 10.986256 48 H 9.309476 5.884897 11.086381 3.404585 8.693329 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523545 8.389467 33 H 5.741849 4.807007 6.813697 6.044019 6.944249 34 H 7.004607 6.341883 8.210338 7.650886 8.496037 35 H 6.206981 4.750950 7.156704 5.931186 7.039602 36 H 7.668289 6.413811 8.735321 7.651680 8.729708 37 H 6.494816 5.649391 7.607937 6.896002 7.784599 38 H 6.938044 5.164328 7.776956 6.238478 7.474510 39 H 8.777686 6.964126 9.657513 8.036333 9.329510 40 H 11.147362 10.200550 12.376779 11.527546 12.552396 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254220 8.431652 10.364954 9.635229 10.539015 43 H 2.931806 4.299623 4.260701 5.300772 5.285364 44 H 9.803786 8.154032 10.512490 8.986974 10.140290 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257873 3.317151 0.000000 34 H 9.859927 2.596394 1.778836 0.000000 35 H 8.288831 3.058563 4.272301 4.725598 0.000000 36 H 10.016849 2.494692 4.740901 4.534352 1.776170 37 H 9.103451 2.476313 4.895685 4.856779 1.774556 38 H 8.640446 4.034845 2.565180 3.477634 3.474083 39 H 10.479690 4.295670 4.508390 4.620574 3.509666 40 H 13.911368 4.513895 6.141293 4.680248 6.475778 41 H 12.960238 5.787043 6.573647 6.163895 5.544898 42 H 11.818281 4.753978 3.635545 2.542193 6.738444 43 H 6.625755 5.158462 4.667461 5.278381 5.935431 44 H 11.123685 6.907356 4.773285 5.187207 7.119064 45 H 4.584178 6.831612 6.000123 7.059247 6.641263 46 H 4.599205 5.581958 4.260993 5.806748 3.945562 47 H 2.674588 8.949793 7.729738 9.069290 8.158025 48 H 2.675619 8.054469 6.493998 8.154212 6.175050 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131722 4.675446 2.403591 0.000000 40 H 4.990402 6.194778 6.024045 4.948079 0.000000 41 H 4.508952 6.276573 4.742867 2.495743 4.297129 42 H 6.247713 7.042046 4.524316 5.262445 4.303727 43 H 6.831705 5.626771 6.640869 8.315177 9.350490 44 H 7.181755 8.308141 3.714358 4.576923 6.810725 45 H 7.950969 6.659794 7.492091 9.290216 11.199500 46 H 5.617945 5.090158 4.205247 5.936276 9.431946 47 H 9.705030 8.495807 8.823678 10.718792 13.287658 48 H 7.919656 7.341689 6.292755 8.001155 11.855541 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459961 7.592925 0.000000 44 H 5.556150 4.165025 9.356905 0.000000 45 H 11.634944 9.349107 2.297768 10.327161 0.000000 46 H 8.420655 7.811908 4.764484 7.317404 4.293870 47 H 13.172281 11.218713 4.718799 11.484645 2.456189 48 H 10.454774 9.996464 6.316749 8.892877 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627331685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7205891034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000334 -0.000002662 -0.000001813 2 9 0.000000228 -0.000001818 -0.000000433 3 9 -0.000000200 0.000001439 0.000000091 4 8 -0.000000168 0.000001280 0.000000459 5 7 0.000000081 -0.000000754 0.000002530 6 7 -0.000000030 -0.000000317 -0.000001188 7 7 -0.000000031 0.000000401 0.000003158 8 7 0.000000071 -0.000000653 0.000004278 9 7 -0.000000226 0.000001611 -0.000000075 10 6 -0.000000032 0.000000102 0.000000103 11 6 0.000000030 -0.000000285 -0.000001370 12 6 0.000000161 -0.000001029 0.000001103 13 6 -0.000000089 0.000000491 0.000000007 14 6 -0.000000127 0.000000882 -0.000002427 15 6 0.000000135 -0.000000940 -0.000001413 16 6 0.000000075 -0.000000496 -0.000000166 17 6 -0.000000208 0.000001806 0.000000379 18 6 0.000000090 -0.000001144 -0.000001331 19 6 0.000000071 -0.000000211 -0.000000130 20 6 -0.000000293 0.000002156 0.000000323 21 6 0.000000282 -0.000001382 0.000003072 22 6 0.000000333 -0.000002498 -0.000001495 23 6 -0.000000168 0.000001148 0.000000053 24 6 0.000000115 -0.000000554 -0.000001029 25 6 -0.000000042 0.000000498 0.000004177 26 6 0.000000235 -0.000001269 -0.000001329 27 6 -0.000000099 0.000000756 -0.000000557 28 6 0.000000069 -0.000000733 -0.000001099 29 6 -0.000000143 0.000001289 -0.000000215 30 6 -0.000000092 0.000000575 -0.000000559 31 6 -0.000000176 0.000001144 -0.000000278 32 1 0.000000152 -0.000001090 -0.000001757 33 1 0.000000153 -0.000001140 0.000001248 34 1 0.000000286 -0.000002003 0.000000749 35 1 -0.000000244 0.000001682 -0.000002108 36 1 -0.000000188 0.000001337 -0.000002424 37 1 -0.000000101 0.000000553 -0.000003455 38 1 -0.000000180 0.000001379 0.000001434 39 1 -0.000000359 0.000002582 0.000000498 40 1 0.000000122 -0.000001005 -0.000000358 41 1 -0.000000437 0.000003197 0.000000509 42 1 0.000000333 -0.000002243 0.000002727 43 1 0.000000457 -0.000003333 -0.000001667 44 1 -0.000000129 0.000001230 0.000004973 45 1 0.000000291 -0.000002291 -0.000001811 46 1 -0.000000187 0.000001301 -0.000000235 47 1 0.000000163 -0.000001301 -0.000001358 48 1 -0.000000319 0.000002313 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004973 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 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 120 162 163 211 215 DE= -2.91D-11 DEPred=-3.00D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00279 0.00321 0.00327 0.00461 0.00548 Eigenvalues --- 0.00777 0.01011 0.01151 0.01539 0.01717 Eigenvalues --- 0.01789 0.01841 0.01884 0.02060 0.02099 Eigenvalues --- 0.02139 0.02152 0.02183 0.02195 0.02196 Eigenvalues --- 0.02216 0.02222 0.02235 0.02264 0.02275 Eigenvalues --- 0.02283 0.02322 0.02352 0.02400 0.02499 Eigenvalues --- 0.02541 0.02801 0.02958 0.03960 0.04455 Eigenvalues --- 0.05010 0.05310 0.05579 0.05619 0.05653 Eigenvalues --- 0.05681 0.05913 0.06545 0.06984 0.07368 Eigenvalues --- 0.08139 0.08267 0.08598 0.09275 0.12479 Eigenvalues --- 0.13342 0.14712 0.15088 0.15510 0.15642 Eigenvalues --- 0.15923 0.15977 0.15992 0.16003 0.16019 Eigenvalues --- 0.16048 0.16065 0.16148 0.16480 0.16647 Eigenvalues --- 0.17654 0.19788 0.20878 0.21525 0.21853 Eigenvalues --- 0.22302 0.22748 0.22862 0.23291 0.23795 Eigenvalues --- 0.24196 0.24386 0.24500 0.24985 0.25101 Eigenvalues --- 0.25263 0.25509 0.25933 0.26691 0.27374 Eigenvalues --- 0.28392 0.29700 0.30273 0.31796 0.32423 Eigenvalues --- 0.32796 0.33727 0.33921 0.34399 0.34537 Eigenvalues --- 0.34687 0.34709 0.34879 0.35170 0.35385 Eigenvalues --- 0.35500 0.35549 0.35586 0.35663 0.35680 Eigenvalues --- 0.35729 0.35984 0.36077 0.36235 0.37076 Eigenvalues --- 0.37303 0.40093 0.41949 0.42164 0.42862 Eigenvalues --- 0.43290 0.43906 0.45107 0.45995 0.46554 Eigenvalues --- 0.46741 0.47253 0.47601 0.47856 0.48010 Eigenvalues --- 0.49515 0.49603 0.50928 0.51363 0.51958 Eigenvalues --- 0.53520 0.53872 0.55106 0.56162 0.62360 Eigenvalues --- 0.65162 0.68255 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.52186508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75728 0.24272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 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A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 -0.00000 0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 -0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 -0.00000 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D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.280781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710345 2.595252 2 9 0 -3.549835 -0.978250 1.772324 3 9 0 -6.993182 -0.952004 -1.392040 4 8 0 -0.814880 0.230104 -1.271343 5 7 0 -2.110103 2.017349 0.699240 6 7 0 1.553249 -1.056712 0.251091 7 7 0 -1.842816 2.724441 -0.423181 8 7 0 -3.649925 3.570795 0.627747 9 7 0 8.624539 1.004022 -1.667019 10 6 0 -1.512282 -0.225098 -0.138763 11 6 0 -0.879974 -1.585519 0.283930 12 6 0 -1.358429 0.815104 0.998560 13 6 0 -2.998292 -0.432519 -0.467527 14 6 0 -0.817002 -2.562792 -0.894342 15 6 0 0.486860 -1.414902 0.895937 16 6 0 -3.943199 -0.794321 0.490849 17 6 0 -3.470594 -0.256775 -1.768119 18 6 0 2.655284 -0.987993 1.077174 19 6 0 -5.286950 -0.974753 0.214102 20 6 0 -4.810333 -0.427857 -2.099012 21 6 0 -3.193782 2.528156 1.301889 22 6 0 2.412472 -1.306149 2.384750 23 6 0 -5.696815 -0.783862 -1.096146 24 6 0 3.949631 -0.574728 0.501321 25 6 0 -2.793047 3.643553 -0.419552 26 6 0 5.148115 -0.723143 1.210032 27 6 0 3.983980 -0.018742 -0.783133 28 6 0 6.352229 -0.316829 0.657983 29 6 0 5.183017 0.389040 -1.346144 30 6 0 6.372918 0.242771 -0.624794 31 6 0 7.618193 0.663607 -1.201723 32 1 0 -1.534001 -2.002957 1.054636 33 1 0 -0.303023 1.077065 1.095212 34 1 0 -1.721735 0.427235 1.949164 35 1 0 -0.154819 -2.176439 -1.669803 36 1 0 -1.811699 -2.712810 -1.320755 37 1 0 -0.436252 -3.529563 -0.556744 38 1 0 -1.005257 1.178566 -1.369887 39 1 0 -2.756049 0.014989 -2.535248 40 1 0 -5.984592 -1.252093 0.993845 41 1 0 -5.164895 -0.289038 -3.112971 42 1 0 -3.601855 2.117707 2.214124 43 1 0 3.096827 -1.312799 3.220009 44 1 0 -2.862564 4.390566 -1.196887 45 1 0 5.149727 -1.170956 2.197651 46 1 0 3.056690 0.090741 -1.332879 47 1 0 7.276207 -0.436360 1.212100 48 1 0 5.201982 0.821314 -2.340137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603196 4.266615 6.291531 0.000000 5 N 5.071073 3.492556 6.085636 2.958892 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803211 7 N 5.961693 4.630775 6.401657 2.828030 1.353237 8 N 7.154725 4.691896 5.976004 4.775379 2.188460 9 N 9.349833 12.805228 15.742136 9.479354 11.038956 10 C 3.851538 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661420 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134037 6.402151 2.818227 5.018895 15 C 1.745966 4.153749 7.835824 3.016235 4.308509 16 C 5.231402 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243944 9.959479 4.363638 5.646577 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132988 4.593526 21 C 5.937437 3.555695 5.814138 4.190673 1.341071 22 C 1.716224 6.002640 10.141789 5.113012 5.860057 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982659 7.617105 11.111810 5.146908 6.593817 25 C 7.096633 5.170891 6.301271 4.036127 2.088695 26 C 4.708263 8.719839 12.419108 6.528645 7.775148 27 C 4.968184 8.013077 11.033578 4.830045 6.594009 28 C 6.082093 9.986496 13.516879 7.442371 8.778448 29 C 6.286814 9.373208 12.249911 6.000469 7.747554 30 C 6.761082 10.280958 13.441309 7.216830 8.767202 31 C 8.192487 11.673282 14.701657 8.444496 10.004301 32 H 2.777003 2.372486 6.073992 3.303616 4.076893 33 H 3.338450 3.901870 7.420362 2.565136 2.075203 34 H 3.336926 2.312707 6.391721 3.351554 2.059515 35 H 4.386447 4.980967 6.952669 2.527033 5.198399 36 H 4.789851 3.949298 5.472960 3.107544 5.152070 37 H 3.830214 4.650609 7.094706 3.845660 5.928533 38 H 5.213129 4.582600 6.355711 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858575 40 H 6.945154 2.570809 2.607633 5.835572 5.078159 41 H 8.347632 5.191295 2.596876 4.752234 5.402233 42 H 5.814323 3.127753 5.824830 4.845487 2.128442 43 H 2.453392 6.810715 11.099975 6.152580 6.675049 44 H 8.044184 6.173552 6.755972 4.637672 3.129481 45 H 4.442693 8.712085 12.664283 7.040840 8.069427 46 H 4.894767 7.377751 10.103997 3.874567 5.876826 47 H 6.784173 10.854064 14.514231 8.489839 9.715274 48 H 7.107572 9.835907 12.359837 6.139583 8.008427 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973429 2.255307 0.000000 9 N 7.611105 10.680473 12.748205 0.000000 10 C 3.200164 2.981598 4.423331 10.324797 0.000000 11 C 2.490239 4.472452 5.863311 10.042295 1.558599 12 C 3.541225 2.429310 3.603095 10.334440 1.548933 13 C 4.650005 3.362067 4.201283 11.772537 1.536012 14 C 3.032883 5.406397 6.925540 10.122346 2.553259 15 C 1.296654 4.929668 6.483987 8.868019 2.546136 16 C 5.507928 4.198660 4.377099 12.877828 2.574836 17 C 5.473217 3.653242 4.519141 12.161088 2.547703 18 C 1.378992 6.022138 7.793600 6.865182 4.407848 19 C 6.840789 5.094333 4.849017 14.176871 3.864532 20 C 6.812754 4.642365 4.977045 13.517865 3.841982 21 C 6.040675 2.199887 1.322737 12.280477 3.533175 22 C 2.313651 6.499047 7.976484 7.768107 4.789622 23 C 7.379222 5.254939 5.111224 14.443808 4.328870 24 C 2.457148 6.729909 8.657633 5.389704 5.510395 25 C 6.436811 1.322013 1.355127 11.784929 4.084808 26 C 3.735492 7.964065 9.807266 4.831774 6.813823 27 C 2.838214 6.450285 8.552887 4.833434 5.537752 28 C 4.872699 8.807780 10.731152 3.509084 7.905299 29 C 4.220969 7.461119 9.593783 3.510732 6.830956 30 C 5.068041 8.584732 10.634942 2.595290 7.914007 31 C 6.469445 9.714107 11.780034 1.159790 9.235002 32 H 3.327488 4.962621 5.977130 10.938248 2.141368 33 H 2.951490 2.718516 4.199877 9.345406 2.163476 34 H 3.976314 3.304518 3.917401 10.975193 2.197464 35 H 2.803768 5.331231 7.108108 9.337690 2.827459 36 H 4.066476 5.510927 6.830771 11.083762 2.770464 37 H 3.275012 6.411617 7.883261 10.192352 3.500292 38 H 3.764305 1.996870 4.087490 9.635960 1.934687 39 H 5.242354 3.554709 4.842242 11.456430 2.710671 40 H 7.576866 5.913975 5.370749 15.019886 4.726423 41 H 7.552463 5.229937 5.584480 13.925203 4.710794 42 H 6.364395 3.227649 2.151829 12.875879 3.923152 43 H 3.355993 7.346578 8.722842 7.733453 5.805888 44 H 7.160229 2.101066 2.149709 11.985125 4.924148 45 H 4.091064 8.422502 10.118433 5.633873 7.122910 46 H 2.466971 5.636408 7.805993 5.652138 4.732988 47 H 5.836149 9.788840 11.652430 3.490275 8.894212 48 H 4.853318 7.544918 9.732638 3.492902 7.142994 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400822 5.887068 4.292277 2.217468 19 C 4.449645 4.387738 2.448794 4.871442 5.830567 20 C 4.739864 4.801619 2.438290 4.685709 6.164757 21 C 4.828278 2.528849 3.454656 6.032434 5.409217 22 C 3.915571 4.543229 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197874 6.527208 24 C 4.939033 5.509481 7.016589 5.349866 3.585024 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159482 6.689247 8.322415 6.587512 4.722762 27 C 5.220294 5.693072 7.001638 5.434518 4.122910 28 C 7.352159 7.800737 9.418725 7.671501 5.972013 29 C 6.581480 6.962017 8.269264 6.702064 5.507724 30 C 7.534777 7.920641 9.396825 7.722616 6.301284 31 C 8.915413 9.243589 10.698144 9.036407 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166127 4.185471 3.545710 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776155 3.753192 39 H 3.745537 3.883469 2.129417 3.619038 4.932959 40 H 5.164521 5.067022 3.424223 5.655720 6.474240 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984793 2.864844 3.749559 6.270967 5.561882 43 H 4.950746 5.414066 7.177972 5.814501 3.496235 44 H 6.468158 4.457167 4.879810 7.254312 7.021539 45 H 6.339676 6.909294 8.604573 6.862906 4.847298 46 H 4.573975 5.045155 6.138847 4.715830 3.720028 47 H 8.288870 8.727468 10.410883 8.628954 6.866785 48 H 7.047607 7.361109 8.504308 7.054833 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154205 6.828278 4.223151 4.787210 22 C 6.651570 7.277222 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249700 9.138943 25 C 4.674014 4.182136 7.305869 5.286759 4.844214 26 C 9.119993 9.130664 2.510378 10.485502 10.497983 27 C 8.066271 7.523133 2.483067 9.373291 8.901621 28 C 10.307850 10.118173 3.780685 11.666206 11.498527 29 C 9.384173 8.687930 3.762728 10.673073 10.054908 30 C 10.427966 9.922271 4.269927 11.753239 11.299918 31 C 11.775235 11.141325 5.705403 13.085546 12.508584 32 H 2.753705 3.842849 4.310542 3.980995 4.812566 33 H 4.137417 4.473399 3.607822 5.461303 5.725705 34 H 2.924685 4.164681 4.682045 4.205564 5.163172 35 H 4.574985 3.832641 4.105480 5.597492 4.991550 36 H 3.392020 2.997361 5.355277 4.177798 3.849481 37 H 4.569210 4.624478 4.322830 5.536292 5.579584 38 H 3.998265 2.880396 4.907306 5.047643 4.194141 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400896 4.638281 7.077416 4.050054 5.152034 43 H 7.568296 8.314302 2.211831 8.912770 9.570699 44 H 5.558712 4.721630 8.034109 6.054353 5.274925 45 H 9.259391 9.532733 2.740655 10.625308 10.872732 46 H 7.287508 6.551003 2.670796 8.552471 7.921235 47 H 11.248263 11.153820 4.655688 12.614229 12.531879 48 H 9.708712 8.758028 4.630040 10.943842 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829250 2.538728 9.780060 0.000000 25 C 2.089990 7.711101 5.337757 8.006598 0.000000 26 C 8.953582 3.033744 11.087589 1.400235 9.207910 27 C 7.896473 3.763314 9.716027 1.400044 7.711854 28 C 9.981727 4.413860 12.185013 2.421472 10.024059 29 C 9.042050 4.946630 10.945727 2.421408 8.664180 30 C 10.022816 5.209764 12.122483 2.794415 9.778668 31 C 11.253597 6.621349 13.393870 4.229915 10.857522 32 H 4.831873 4.222487 4.841598 5.693525 5.970051 33 H 3.241121 3.836213 6.112126 4.600674 3.883502 34 H 2.645704 4.504001 5.151886 5.938399 4.135604 35 H 6.340305 4.877272 5.743002 4.911799 6.511196 36 H 6.021307 5.792501 4.343434 6.409702 6.494502 37 H 6.910459 4.659526 5.958469 5.393192 7.551615 38 H 3.708022 5.652608 5.092816 5.579102 3.189904 39 H 4.607737 7.257093 3.370056 7.384760 4.200478 40 H 4.708905 8.511653 2.161045 9.969464 6.012570 41 H 5.595789 9.416790 2.143682 9.809145 5.324044 42 H 1.080353 6.922718 4.875022 8.198039 3.149385 43 H 7.616028 1.079835 9.810051 2.943346 8.514836 44 H 3.134033 8.550245 5.900664 8.599073 1.080329 45 H 9.170603 2.746971 11.342240 2.161771 9.649710 46 H 7.207732 4.023317 8.800274 2.145806 6.904785 47 H 10.881962 5.078146 13.181353 3.404476 10.986257 48 H 9.309485 5.884897 11.086382 3.404585 8.693340 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074217 7.523545 8.389467 33 H 5.741850 4.807013 6.813699 6.044025 6.944253 34 H 7.004608 6.341888 8.210340 7.650890 8.496040 35 H 6.206982 4.750947 7.156703 5.931182 7.039600 36 H 7.668289 6.413808 8.735321 7.651677 8.729706 37 H 6.494817 5.649386 7.607936 6.895997 7.784596 38 H 6.938045 5.164331 7.776957 6.238482 7.474513 39 H 8.777686 6.964126 9.657513 8.036333 9.329510 40 H 11.147363 10.200551 12.376780 11.527548 12.552397 41 H 11.190843 9.444741 12.118787 10.519541 11.815032 42 H 9.254220 8.431658 10.364956 9.635236 10.539019 43 H 2.931805 4.299624 4.260701 5.300773 5.285364 44 H 9.803787 8.154039 10.512493 8.986983 10.140296 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257877 3.317151 0.000000 34 H 9.859931 2.596394 1.778836 0.000000 35 H 8.288829 3.058563 4.272301 4.725598 0.000000 36 H 10.016847 2.494692 4.740902 4.534352 1.776170 37 H 9.103448 2.476313 4.895685 4.856779 1.774556 38 H 8.640449 4.034845 2.565180 3.477634 3.474083 39 H 10.479690 4.295670 4.508390 4.620574 3.509665 40 H 13.911370 4.513896 6.141293 4.680249 6.475778 41 H 12.960237 5.787043 6.573647 6.163896 5.544897 42 H 11.818287 4.753977 3.635545 2.542193 6.738444 43 H 6.625756 5.158462 4.667461 5.278381 5.935431 44 H 11.123692 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831613 6.000121 7.059246 6.641265 46 H 4.599205 5.581958 4.261002 5.806754 3.945556 47 H 2.674588 8.949793 7.729738 9.069291 8.158026 48 H 2.675619 8.054468 6.494006 8.154217 6.175045 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131722 4.675445 2.403591 0.000000 40 H 4.990402 6.194779 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742867 2.495743 4.297129 42 H 6.247713 7.042046 4.524316 5.262446 4.303727 43 H 6.831705 5.626771 6.640869 8.315177 9.350491 44 H 7.181756 8.308141 3.714359 4.576924 6.810724 45 H 7.950971 6.659796 7.492090 9.290215 11.199500 46 H 5.617941 5.090151 4.205253 5.936276 9.431948 47 H 9.705030 8.495807 8.823678 10.718792 13.287658 48 H 7.919652 7.341682 6.292760 8.001155 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459961 7.592925 0.000000 44 H 5.556150 4.165025 9.356905 0.000000 45 H 11.634944 9.349105 2.297767 10.327159 0.000000 46 H 8.420655 7.811917 4.764485 7.317415 4.293870 47 H 13.172280 11.218714 4.718799 11.484646 2.456189 48 H 10.454773 9.996473 6.316750 8.892889 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833306 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626336235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204895600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1451 420. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2778 2499. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000002678 -0.000001828 2 9 0.000000234 -0.000001809 -0.000000427 3 9 -0.000000214 0.000001452 0.000000093 4 8 -0.000000184 0.000001269 0.000000447 5 7 0.000000008 -0.000000681 0.000002512 6 7 -0.000000088 -0.000000317 -0.000001213 7 7 -0.000000041 0.000000340 0.000003177 8 7 0.000000050 -0.000000629 0.000004335 9 7 -0.000000250 0.000001632 -0.000000053 10 6 -0.000000044 0.000000103 0.000000115 11 6 0.000000046 -0.000000272 -0.000001360 12 6 0.000000145 -0.000001014 0.000001112 13 6 -0.000000099 0.000000466 0.000000024 14 6 -0.000000132 0.000000890 -0.000002419 15 6 0.000000146 -0.000000941 -0.000001417 16 6 0.000000104 -0.000000484 -0.000000215 17 6 -0.000000189 0.000001792 0.000000399 18 6 0.000000121 -0.000001141 -0.000001314 19 6 0.000000059 -0.000000203 -0.000000123 20 6 -0.000000283 0.000002162 0.000000306 21 6 0.000000354 -0.000001444 0.000003104 22 6 0.000000317 -0.000002512 -0.000001470 23 6 -0.000000169 0.000001136 0.000000073 24 6 0.000000131 -0.000000562 -0.000001036 25 6 0.000000012 0.000000476 0.000004115 26 6 0.000000237 -0.000001327 -0.000001343 27 6 -0.000000100 0.000000795 -0.000000545 28 6 0.000000075 -0.000000773 -0.000001110 29 6 -0.000000162 0.000001349 -0.000000208 30 6 -0.000000122 0.000000573 -0.000000535 31 6 -0.000000118 0.000001148 -0.000000312 32 1 0.000000155 -0.000001082 -0.000001763 33 1 0.000000142 -0.000001147 0.000001244 34 1 0.000000292 -0.000001991 0.000000744 35 1 -0.000000247 0.000001675 -0.000002109 36 1 -0.000000185 0.000001338 -0.000002424 37 1 -0.000000102 0.000000550 -0.000003457 38 1 -0.000000172 0.000001379 0.000001426 39 1 -0.000000357 0.000002579 0.000000492 40 1 0.000000122 -0.000000996 -0.000000354 41 1 -0.000000439 0.000003195 0.000000505 42 1 0.000000335 -0.000002226 0.000002722 43 1 0.000000458 -0.000003334 -0.000001669 44 1 -0.000000137 0.000001240 0.000004962 45 1 0.000000296 -0.000002328 -0.000001833 46 1 -0.000000199 0.000001331 -0.000000227 47 1 0.000000171 -0.000001330 -0.000001370 48 1 -0.000000322 0.000002352 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001368 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 0.000000038 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 120 162 163 211 216 DE= -2.32D-11 DEPred=-2.28D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 9.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00274 0.00293 0.00450 0.00496 0.00540 Eigenvalues --- 0.00760 0.01014 0.01141 0.01535 0.01743 Eigenvalues --- 0.01763 0.01847 0.01887 0.02072 0.02101 Eigenvalues --- 0.02138 0.02151 0.02182 0.02192 0.02198 Eigenvalues --- 0.02214 0.02221 0.02236 0.02263 0.02275 Eigenvalues --- 0.02283 0.02316 0.02373 0.02425 0.02497 Eigenvalues --- 0.02537 0.02792 0.02962 0.03964 0.04530 Eigenvalues --- 0.05009 0.05310 0.05573 0.05616 0.05645 Eigenvalues --- 0.05679 0.05911 0.06536 0.06905 0.07356 Eigenvalues --- 0.08125 0.08265 0.08588 0.09275 0.12487 Eigenvalues --- 0.13343 0.14712 0.15125 0.15504 0.15612 Eigenvalues --- 0.15923 0.15972 0.15992 0.16003 0.16023 Eigenvalues --- 0.16048 0.16064 0.16143 0.16452 0.16663 Eigenvalues --- 0.17626 0.19797 0.20649 0.21515 0.21859 Eigenvalues --- 0.22294 0.22729 0.22818 0.23271 0.23803 Eigenvalues --- 0.24194 0.24357 0.24484 0.24986 0.25124 Eigenvalues --- 0.25261 0.25514 0.25925 0.26697 0.27386 Eigenvalues --- 0.28359 0.29698 0.30263 0.31815 0.32413 Eigenvalues --- 0.32839 0.33732 0.33869 0.34386 0.34535 Eigenvalues --- 0.34683 0.34701 0.34861 0.35160 0.35391 Eigenvalues --- 0.35501 0.35547 0.35585 0.35658 0.35681 Eigenvalues --- 0.35729 0.35986 0.36080 0.36233 0.37017 Eigenvalues --- 0.37285 0.40082 0.41923 0.42139 0.42837 Eigenvalues --- 0.43253 0.43879 0.45116 0.45956 0.46572 Eigenvalues --- 0.46737 0.47254 0.47596 0.47856 0.48019 Eigenvalues --- 0.49544 0.49619 0.50772 0.51338 0.52034 Eigenvalues --- 0.53554 0.53836 0.55118 0.56194 0.62395 Eigenvalues --- 0.65191 0.68274 1.28653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.00462397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73804311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 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-0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000041 0.000004 NO Predicted change in Energy=-1.721172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710398 2.595244 2 9 0 -3.549826 -0.978223 1.772337 3 9 0 -6.993192 -0.951985 -1.392007 4 8 0 -0.814881 0.230073 -1.271361 5 7 0 -2.110075 2.017350 0.699211 6 7 0 1.553241 -1.056722 0.251092 7 7 0 -1.842789 2.724426 -0.423220 8 7 0 -3.649884 3.570809 0.627709 9 7 0 8.624514 1.004110 -1.666983 10 6 0 -1.512279 -0.225110 -0.138771 11 6 0 -0.879981 -1.585534 0.283932 12 6 0 -1.358408 0.815103 0.998540 13 6 0 -2.998292 -0.432523 -0.467523 14 6 0 -0.817021 -2.562817 -0.894331 15 6 0 0.486855 -1.414925 0.895936 16 6 0 -3.943196 -0.794306 0.490862 17 6 0 -3.470600 -0.256790 -1.768115 18 6 0 2.655280 -0.988017 1.077172 19 6 0 -5.286950 -0.974730 0.214125 20 6 0 -4.810342 -0.427864 -2.098998 21 6 0 -3.193744 2.528174 1.301862 22 6 0 2.412473 -1.306197 2.384742 23 6 0 -5.696822 -0.783851 -1.096122 24 6 0 3.949623 -0.574733 0.501324 25 6 0 -2.793012 3.643546 -0.419597 26 6 0 5.148112 -0.723182 1.210017 27 6 0 3.983962 -0.018692 -0.783106 28 6 0 6.352222 -0.316846 0.657976 29 6 0 5.182994 0.389113 -1.346109 30 6 0 6.372901 0.242812 -0.624776 31 6 0 7.618173 0.663673 -1.201695 32 1 0 -1.534011 -2.002959 1.054643 33 1 0 -0.303000 1.077055 1.095181 34 1 0 -1.721712 0.427247 1.949151 35 1 0 -0.154838 -2.176476 -1.669799 36 1 0 -1.811721 -2.712831 -1.320739 37 1 0 -0.436278 -3.529588 -0.556727 38 1 0 -1.005249 1.178537 -1.369913 39 1 0 -2.756058 0.014960 -2.535251 40 1 0 -5.984590 -1.252054 0.993876 41 1 0 -5.164910 -0.289054 -3.112956 42 1 0 -3.601813 2.117739 2.214104 43 1 0 3.096832 -1.312859 3.219999 44 1 0 -2.862528 4.390549 -1.196941 45 1 0 5.149732 -1.171040 2.197617 46 1 0 3.056667 0.090818 -1.332839 47 1 0 7.276205 -0.436403 1.212080 48 1 0 5.201952 0.821432 -2.340083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749412 4.676594 0.000000 4 O 4.603215 4.266614 6.291529 0.000000 5 N 5.071105 3.492555 6.085637 2.958891 0.000000 6 N 2.560268 5.325565 8.703577 3.095433 4.803188 7 N 5.961726 4.630773 6.401656 2.828026 1.353237 8 N 7.154758 4.691895 5.976005 4.775376 2.188460 9 N 9.349831 12.805199 15.742130 9.479337 11.038883 10 C 3.851553 2.893287 5.669158 1.405815 2.467428 11 C 2.835540 3.116448 6.370361 2.391569 3.829668 12 C 3.661450 2.935488 6.370879 2.406269 1.449137 13 C 5.012205 2.370433 4.133248 2.419188 2.855184 14 C 3.922246 4.134039 6.402151 2.818225 5.018894 15 C 1.745966 4.153743 7.835822 3.016241 4.308510 16 C 5.231405 1.353050 3.587831 3.733783 3.362909 17 C 6.247541 3.614075 3.610181 2.745295 3.620835 18 C 2.535068 6.243932 9.959476 4.363642 5.646564 19 C 6.538402 2.333589 2.343382 4.863910 4.390945 20 C 7.394978 4.108409 2.353587 4.132986 4.593528 21 C 5.937468 3.555694 5.814142 4.190672 1.341070 22 C 1.716224 6.002634 10.141786 5.113026 5.860070 23 C 7.493172 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617087 11.111806 5.146905 6.593785 25 C 7.096667 5.170888 6.301270 4.036124 2.088695 26 C 4.708263 8.719827 12.419104 6.528646 7.775134 27 C 4.968183 8.013049 11.033572 4.830028 6.593938 28 C 6.082093 9.986480 13.516875 7.442367 8.778419 29 C 6.286812 9.373178 12.249905 6.000449 7.747474 30 C 6.761081 10.280933 13.441303 7.216817 8.767143 31 C 8.192485 11.673255 14.701651 8.444481 10.004233 32 H 2.777000 2.372484 6.073986 3.303615 4.076895 33 H 3.338490 3.901869 7.420362 2.565135 2.075202 34 H 3.336953 2.312707 6.391723 3.351554 2.059515 35 H 4.386438 4.980969 6.952671 2.527032 5.198397 36 H 4.789839 3.949303 5.472961 3.107541 5.152070 37 H 3.830189 4.650611 7.094706 3.845660 5.928533 38 H 5.213154 4.582599 6.355712 0.972386 2.491089 39 H 6.453409 4.491302 4.493918 2.326341 3.858576 40 H 6.945152 2.570810 2.607634 5.835571 5.078160 41 H 8.347634 5.191294 2.596875 4.752233 5.402235 42 H 5.814351 3.127754 5.824834 4.845486 2.128441 43 H 2.453392 6.810709 11.099973 6.152597 6.675068 44 H 8.044219 6.173549 6.755968 4.637667 3.129482 45 H 4.442694 8.712081 12.664280 7.040847 8.069439 46 H 4.894764 7.377718 10.103990 3.874540 5.876732 47 H 6.784173 10.854051 14.514227 8.489838 9.715255 48 H 7.107569 9.835871 12.359829 6.139556 8.008324 6 7 8 9 10 6 N 0.000000 7 N 5.126870 0.000000 8 N 6.973406 2.255306 0.000000 9 N 7.611107 10.680397 12.748113 0.000000 10 C 3.200154 2.981595 4.423330 10.324775 0.000000 11 C 2.490239 4.472451 5.863311 10.042299 1.558599 12 C 3.541202 2.429309 3.603095 10.334384 1.548933 13 C 4.649998 3.362064 4.201282 11.772520 1.536012 14 C 3.032896 5.406393 6.925539 10.122379 2.553258 15 C 1.296654 4.929669 6.483987 8.868020 2.546137 16 C 5.507919 4.198658 4.377098 12.877808 2.574836 17 C 5.473214 3.653240 4.519141 12.161081 2.547703 18 C 1.378992 6.022129 7.793587 6.865181 4.407844 19 C 6.840783 5.094331 4.849017 14.176855 3.864532 20 C 6.812751 4.642363 4.977046 13.517861 3.841982 21 C 6.040652 2.199887 1.322737 12.280393 3.533175 22 C 2.313651 6.499064 7.976498 7.768105 4.789629 23 C 7.379218 5.254938 5.111225 14.443800 4.328870 24 C 2.457148 6.729879 8.657598 5.389704 5.510384 25 C 6.436789 1.322013 1.355127 11.784842 4.084806 26 C 3.735490 7.964055 9.807251 4.831774 6.813818 27 C 2.838217 6.450213 8.552807 4.833434 5.537729 28 C 4.872699 8.807754 10.731118 3.509084 7.905289 29 C 4.220972 7.461035 9.593690 3.510732 6.830931 30 C 5.068043 8.584672 10.634872 2.595290 7.913988 31 C 6.469447 9.714037 11.779951 1.159790 9.234982 32 H 3.327489 4.962620 5.977130 10.938251 2.141368 33 H 2.951461 2.718515 4.199877 9.345340 2.163475 34 H 3.976291 3.304517 3.917401 10.975135 2.197465 35 H 2.803783 5.331226 7.108106 9.337728 2.827458 36 H 4.066487 5.510922 6.830770 11.083796 2.770464 37 H 3.275030 6.411614 7.883260 10.192401 3.500292 38 H 3.764294 1.996866 4.087487 9.635923 1.934687 39 H 5.242354 3.554707 4.842241 11.456428 2.710671 40 H 7.576859 5.913973 5.370749 15.019866 4.726423 41 H 7.552462 5.229936 5.584481 13.925204 4.710794 42 H 6.364370 3.227649 2.151830 12.875795 3.923152 43 H 3.355993 7.346602 8.722863 7.733448 5.805896 44 H 7.160208 2.101066 2.149710 11.985035 4.924145 45 H 4.091060 8.422517 10.118447 5.633873 7.122912 46 H 2.466977 5.636308 7.805890 5.652139 4.732956 47 H 5.836147 9.788826 11.652410 3.490274 8.894206 48 H 4.853322 7.544808 9.732515 3.492903 7.142963 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869158 2.494556 0.000000 16 C 3.170512 3.086918 1.393640 3.849592 4.491615 17 C 3.561988 3.642072 1.394810 3.622532 4.909164 18 C 3.672102 4.400809 5.887065 4.292284 2.217468 19 C 4.449644 4.387739 2.448794 4.871443 5.830563 20 C 4.739862 4.801620 2.438290 4.685708 6.164756 21 C 4.828279 2.528849 3.454657 6.032435 5.409216 22 C 3.915570 4.543238 6.178600 4.770854 2.436467 23 C 5.074366 5.076031 2.792961 5.197874 6.527205 24 C 4.939034 5.509453 7.016581 5.349882 3.585025 25 C 5.612300 3.474088 4.081516 6.530609 6.170598 26 C 6.159480 6.689234 8.322411 6.587515 4.722761 27 C 5.220298 5.693013 7.001622 5.434555 4.122912 28 C 7.352159 7.800713 9.418717 7.671512 5.972012 29 C 6.581485 6.961954 8.269247 6.702103 5.507726 30 C 7.534779 7.920595 9.396811 7.722642 6.301285 31 C 8.915416 9.243537 10.698129 9.036438 7.718569 32 H 1.093615 2.824085 2.631991 2.150817 2.110657 33 H 2.842606 1.091717 3.462003 4.179838 2.621742 34 H 2.744586 1.089074 2.865166 4.224257 3.062782 35 H 2.166127 4.185470 3.545711 1.090457 2.752221 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726574 38 H 3.223504 2.422060 2.716991 3.776153 3.753196 39 H 3.745536 3.883469 2.129417 3.619036 4.932961 40 H 5.164520 5.067023 3.424223 5.655722 6.474236 41 H 5.619637 5.710781 3.422445 5.384833 7.020060 42 H 4.984794 2.864843 3.749560 6.270968 5.561879 43 H 4.950746 5.414080 7.177976 5.814495 3.496236 44 H 6.468156 4.457167 4.879806 7.254307 7.021540 45 H 6.339672 6.909301 8.604572 6.862895 4.847295 46 H 4.573981 5.045078 6.138826 4.715881 3.720031 47 H 8.288869 8.727452 10.410878 8.628959 6.866784 48 H 7.047613 7.361030 8.504285 7.054883 6.140459 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627305 6.793877 0.000000 19 C 1.383767 2.782776 7.988995 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154207 6.828263 4.223153 4.787213 22 C 6.651567 7.277227 1.367455 8.006408 8.546605 23 C 2.365128 2.384414 8.632641 1.386066 1.385039 24 C 7.895880 7.766026 1.475713 9.249690 9.138941 25 C 4.674012 4.182134 7.305859 5.286758 4.844212 26 C 9.119985 9.130663 2.510378 10.485495 10.497981 27 C 8.066251 7.523127 2.483067 9.373276 8.901617 28 C 10.307839 10.118170 3.780685 11.666197 11.498525 29 C 9.384152 8.687922 3.762728 10.673057 10.054903 30 C 10.427949 9.922265 4.269926 11.753225 11.299915 31 C 11.775215 11.141318 5.705402 13.085530 12.508581 32 H 2.753701 3.842844 4.310542 3.980990 4.812559 33 H 4.137417 4.473399 3.607806 5.461304 5.725705 34 H 2.924687 4.164683 4.682027 4.205566 5.163174 35 H 4.574987 3.832641 4.105490 5.597494 4.991550 36 H 3.392024 2.997359 5.355283 4.177801 3.849479 37 H 4.569211 4.624476 4.322840 5.536292 5.579581 38 H 3.998265 2.880397 4.907306 5.047643 4.194142 39 H 3.349861 1.083013 6.583172 3.865744 2.146274 40 H 2.151708 3.865138 8.644305 1.082415 3.409401 41 H 3.838667 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638284 7.077397 4.050058 5.152038 43 H 7.568294 8.314308 2.211831 8.912766 9.570702 44 H 5.558709 4.721626 8.034101 6.054350 5.274921 45 H 9.259389 9.532733 2.740654 10.625305 10.872731 46 H 7.287484 6.550994 2.670796 8.552453 7.921229 47 H 11.248254 11.153818 4.655688 12.614222 12.531877 48 H 9.708686 8.758017 4.630040 10.943822 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877842 0.000000 23 C 4.794293 8.840245 0.000000 24 C 7.829214 2.538727 9.780055 0.000000 25 C 2.089991 7.711118 5.337756 8.006566 0.000000 26 C 8.953565 3.033745 11.087586 1.400235 9.207899 27 C 7.896397 3.763311 9.716019 1.400044 7.711777 28 C 9.981694 4.413860 12.185008 2.421472 10.024030 29 C 9.041963 4.946627 10.945718 2.421408 8.664088 30 C 10.022750 5.209762 12.122476 2.794415 9.778601 31 C 11.253520 6.621346 13.393862 4.229915 10.857443 32 H 4.831874 4.222485 4.841592 5.693526 5.970049 33 H 3.241121 3.836229 6.112127 4.600639 3.883502 34 H 2.645705 4.504004 5.151888 5.938368 4.135605 35 H 6.340304 4.877271 5.743004 4.911818 6.511192 36 H 6.021309 5.792497 4.343435 6.409716 6.494499 37 H 6.910460 4.659517 5.958468 5.393215 7.551612 38 H 3.708021 5.652624 5.092817 5.579089 3.189901 39 H 4.607739 7.257101 3.370057 7.384761 4.200475 40 H 4.708907 8.511646 2.161045 9.969452 6.012569 41 H 5.595793 9.416793 2.143682 9.809146 5.324042 42 H 1.080353 6.922723 4.875027 8.198001 3.149385 43 H 7.616044 1.079835 9.810050 2.943344 8.514861 44 H 3.134033 8.550264 5.900661 8.599043 1.080329 45 H 9.170614 2.746975 11.342238 2.161770 9.649726 46 H 7.207635 4.023313 8.800264 2.145806 6.904682 47 H 10.881940 5.078147 13.181349 3.404476 10.986241 48 H 9.309374 5.884893 11.086371 3.404585 8.693218 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454062 2.454859 1.435500 32 H 6.805346 6.145133 8.074218 7.523549 8.389469 33 H 5.741835 4.806940 6.813669 6.043947 6.944197 34 H 7.004591 6.341830 8.210312 7.650828 8.495992 35 H 6.206987 4.750991 7.156716 5.931229 7.039631 36 H 7.668292 6.413842 8.735332 7.651715 8.729732 37 H 6.494822 5.649439 7.607953 6.896055 7.784636 38 H 6.938042 5.164293 7.776945 6.238438 7.474484 39 H 8.777688 6.964124 9.657514 8.036330 9.329509 40 H 11.147354 10.200534 12.376768 11.527529 12.552380 41 H 11.190844 9.444742 12.118788 10.519543 11.815033 42 H 9.254200 8.431583 10.364920 9.635150 10.538952 43 H 2.931808 4.299618 4.260701 5.300767 5.285360 44 H 9.803778 8.153962 10.512465 8.986889 10.140230 45 H 1.084404 3.401710 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147190 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796145 0.000000 33 H 8.257814 3.317155 0.000000 34 H 9.859877 2.596398 1.778836 0.000000 35 H 8.288864 3.058563 4.272297 4.725597 0.000000 36 H 10.016878 2.494691 4.740901 4.534355 1.776170 37 H 9.103494 2.476313 4.895684 4.856781 1.774556 38 H 8.640415 4.034845 2.565178 3.477634 3.474081 39 H 10.479688 4.295665 4.508390 4.620576 3.509665 40 H 13.911352 4.513891 6.141293 4.680250 6.475780 41 H 12.960239 5.787036 6.573647 6.163897 5.544897 42 H 11.818209 4.753979 3.635544 2.542193 6.738444 43 H 6.625751 5.158460 4.667482 5.278388 5.935428 44 H 11.123611 6.907354 4.773285 5.187207 7.119059 45 H 4.584178 6.831610 6.000132 7.059249 6.641255 46 H 4.599206 5.581962 4.260905 5.806682 3.945621 47 H 2.674587 8.949793 7.729720 9.069271 8.158032 48 H 2.675619 8.054473 6.493911 8.154142 6.175105 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131718 4.675443 2.403593 0.000000 40 H 4.990406 6.194780 6.024045 4.948079 0.000000 41 H 4.508948 6.276570 4.742869 2.495743 4.297129 42 H 6.247716 7.042047 4.524315 5.262448 4.303730 43 H 6.831699 5.626759 6.640888 8.315186 9.350484 44 H 7.181750 8.308137 3.714355 4.576919 6.810721 45 H 7.950960 6.659780 7.492100 9.290218 11.199495 46 H 5.617988 5.090222 4.205195 5.936272 9.431927 47 H 9.705035 8.495815 8.823672 10.718793 13.287649 48 H 7.919701 7.341755 6.292701 8.001150 11.855520 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459965 7.592935 0.000000 44 H 5.556146 4.165026 9.356933 0.000000 45 H 11.634944 9.349111 2.297777 10.327178 0.000000 46 H 8.420656 7.811823 4.764478 7.317311 4.293870 47 H 13.172281 11.218689 4.718801 11.484632 2.456189 48 H 10.454775 9.996365 6.316742 8.892762 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833298 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634767121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7213326365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3029 1921. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000151 -0.000002660 -0.000001917 2 9 0.000000136 -0.000001826 -0.000000499 3 9 -0.000000228 0.000001404 0.000000101 4 8 0.000000075 0.000001037 0.000000344 5 7 0.000000339 -0.000000902 0.000002452 6 7 0.000000456 -0.000000257 -0.000001122 7 7 0.000000039 0.000000639 0.000002990 8 7 0.000000324 -0.000000538 0.000004187 9 7 -0.000000258 0.000001596 -0.000000031 10 6 0.000000001 0.000000072 0.000000158 11 6 -0.000000090 -0.000000082 -0.000001378 12 6 0.000000288 -0.000001094 0.000001083 13 6 -0.000000184 0.000000574 -0.000000337 14 6 -0.000000102 0.000000686 -0.000002652 15 6 0.000000088 -0.000000876 -0.000001100 16 6 -0.000000061 -0.000000545 0.000000255 17 6 -0.000000212 0.000001843 0.000000398 18 6 -0.000000221 -0.000001178 -0.000001502 19 6 0.000000182 -0.000000195 -0.000000103 20 6 -0.000000468 0.000002102 0.000000400 21 6 0.000000024 -0.000001358 0.000002925 22 6 0.000000513 -0.000002459 -0.000001493 23 6 0.000000006 0.000001262 -0.000000124 24 6 0.000000062 -0.000000526 -0.000000975 25 6 -0.000000367 0.000000281 0.000004541 26 6 0.000000338 -0.000001245 -0.000001378 27 6 -0.000000166 0.000000822 -0.000000681 28 6 -0.000000125 -0.000000864 -0.000000816 29 6 -0.000000239 0.000001212 -0.000000088 30 6 0.000000035 0.000000692 -0.000000690 31 6 -0.000000196 0.000001118 -0.000000386 32 1 0.000000174 -0.000001089 -0.000001717 33 1 0.000000220 -0.000001156 0.000001310 34 1 0.000000220 -0.000002066 0.000000781 35 1 -0.000000211 0.000001720 -0.000002109 36 1 -0.000000136 0.000001352 -0.000002387 37 1 -0.000000123 0.000000570 -0.000003439 38 1 -0.000000280 0.000001466 0.000001480 39 1 -0.000000317 0.000002562 0.000000533 40 1 0.000000115 -0.000001025 -0.000000347 41 1 -0.000000450 0.000003201 0.000000499 42 1 0.000000229 -0.000002152 0.000002789 43 1 0.000000441 -0.000003321 -0.000001716 44 1 -0.000000083 0.000001195 0.000005017 45 1 0.000000295 -0.000002300 -0.000001798 46 1 -0.000000116 0.000001273 -0.000000227 47 1 0.000000212 -0.000001301 -0.000001339 48 1 -0.000000330 0.000002336 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005017 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000104 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 120 162 163 211 217 DE= 9.55D-12 DEPred=-1.72D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00279 0.00323 0.00373 0.00467 0.00546 Eigenvalues --- 0.00772 0.01015 0.01147 0.01539 0.01718 Eigenvalues --- 0.01796 0.01832 0.01884 0.02058 0.02100 Eigenvalues --- 0.02140 0.02152 0.02184 0.02194 0.02197 Eigenvalues --- 0.02216 0.02221 0.02235 0.02264 0.02275 Eigenvalues --- 0.02283 0.02322 0.02352 0.02398 0.02501 Eigenvalues --- 0.02541 0.02800 0.02922 0.03966 0.04463 Eigenvalues --- 0.05009 0.05314 0.05579 0.05621 0.05654 Eigenvalues --- 0.05681 0.05913 0.06551 0.06970 0.07391 Eigenvalues --- 0.08164 0.08275 0.08602 0.09277 0.12482 Eigenvalues --- 0.13361 0.14747 0.15133 0.15525 0.15641 Eigenvalues --- 0.15922 0.15981 0.15992 0.16004 0.16020 Eigenvalues --- 0.16047 0.16065 0.16150 0.16468 0.16664 Eigenvalues --- 0.17643 0.19814 0.21003 0.21547 0.21850 Eigenvalues --- 0.22337 0.22756 0.22966 0.23289 0.23783 Eigenvalues --- 0.24191 0.24401 0.24532 0.24985 0.25110 Eigenvalues --- 0.25283 0.25511 0.25957 0.26759 0.27393 Eigenvalues --- 0.28466 0.29778 0.30345 0.31822 0.32424 Eigenvalues --- 0.32794 0.33733 0.34002 0.34419 0.34538 Eigenvalues --- 0.34701 0.34710 0.34906 0.35172 0.35384 Eigenvalues --- 0.35502 0.35554 0.35588 0.35679 0.35683 Eigenvalues --- 0.35748 0.35983 0.36093 0.36247 0.37046 Eigenvalues --- 0.37328 0.40063 0.41896 0.42163 0.42886 Eigenvalues --- 0.43288 0.43878 0.45112 0.45973 0.46582 Eigenvalues --- 0.46747 0.47269 0.47584 0.47882 0.48005 Eigenvalues --- 0.49566 0.49632 0.50980 0.51329 0.52130 Eigenvalues --- 0.53534 0.53996 0.55192 0.56202 0.62443 Eigenvalues --- 0.65236 0.68355 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.37489698D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78824308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09640 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 0.00000 -0.00001 -0.00001 -0.75215 D7 1.36228 -0.00000 0.00000 -0.00001 -0.00001 1.36227 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 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-0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 -0.00001 -0.00001 -0.91328 D31 1.25626 0.00000 0.00000 -0.00001 -0.00001 1.25625 D32 -2.98095 -0.00000 0.00000 -0.00001 -0.00001 -2.98096 D33 -2.98383 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 0.00000 -0.00001 -0.00001 1.23167 D36 1.18260 0.00000 0.00000 -0.00000 -0.00000 1.18260 D37 -2.93106 0.00000 0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 0.00000 -0.00001 -0.00001 -0.88508 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 0.00000 0.00000 -2.96961 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 0.00000 0.00000 -3.06490 D49 0.07177 -0.00000 0.00000 -0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 0.00000 0.00000 0.00000 1.15600 D51 -1.99051 -0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 -0.00000 0.00000 0.00000 0.00000 -3.07230 D57 -1.07047 0.00000 0.00000 0.00001 0.00001 -1.07046 D58 3.11082 0.00000 0.00000 0.00001 0.00001 3.11083 D59 1.02212 0.00000 0.00000 0.00001 0.00001 1.02213 D60 -3.12345 0.00000 0.00000 0.00001 0.00001 -3.12344 D61 1.05784 0.00000 0.00000 0.00001 0.00001 1.05785 D62 -1.03086 0.00000 0.00000 0.00001 0.00001 -1.03085 D63 1.93028 -0.00000 0.00000 -0.00004 -0.00004 1.93024 D64 -1.21955 -0.00000 0.00000 -0.00004 -0.00004 -1.21958 D65 -2.17294 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0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92866 -0.00000 0.00000 -0.00004 -0.00004 -2.92870 D90 0.21465 -0.00000 0.00000 -0.00004 -0.00004 0.21461 D91 0.22803 -0.00000 0.00000 -0.00004 -0.00004 0.22799 D92 -2.91184 -0.00000 0.00000 -0.00004 -0.00004 -2.91189 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02509 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00970 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13220 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.896944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710332 2.595251 2 9 0 -3.549836 -0.978260 1.772320 3 9 0 -6.993184 -0.951988 -1.392042 4 8 0 -0.814879 0.230105 -1.271341 5 7 0 -2.110105 2.017343 0.699248 6 7 0 1.553251 -1.056719 0.251087 7 7 0 -1.842819 2.724440 -0.423171 8 7 0 -3.649928 3.570789 0.627763 9 7 0 8.624542 1.004017 -1.667020 10 6 0 -1.512282 -0.225100 -0.138763 11 6 0 -0.879973 -1.585523 0.283925 12 6 0 -1.358429 0.815098 0.998563 13 6 0 -2.998291 -0.432520 -0.467529 14 6 0 -0.817000 -2.562792 -0.894350 15 6 0 0.486861 -1.414904 0.895934 16 6 0 -3.943199 -0.794324 0.490846 17 6 0 -3.470593 -0.256769 -1.768120 18 6 0 2.655284 -0.987991 1.077172 19 6 0 -5.286950 -0.974751 0.214099 20 6 0 -4.810333 -0.427845 -2.099014 21 6 0 -3.193784 2.528146 1.301900 22 6 0 2.412469 -1.306135 2.384750 23 6 0 -5.696815 -0.783852 -1.096148 24 6 0 3.949632 -0.574729 0.501319 25 6 0 -2.793051 3.643550 -0.419537 26 6 0 5.148111 -0.723117 1.210042 27 6 0 3.983986 -0.018772 -0.783148 28 6 0 6.352226 -0.316804 0.657993 29 6 0 5.183023 0.389007 -1.346159 30 6 0 6.372920 0.242767 -0.624796 31 6 0 7.618196 0.663602 -1.201725 32 1 0 -1.533999 -2.002964 1.054630 33 1 0 -0.303024 1.077059 1.095216 34 1 0 -1.721736 0.427226 1.949166 35 1 0 -0.154815 -2.176436 -1.669809 36 1 0 -1.811696 -2.712807 -1.320764 37 1 0 -0.436251 -3.529564 -0.556755 38 1 0 -1.005258 1.178567 -1.369883 39 1 0 -2.756048 0.014997 -2.535248 40 1 0 -5.984594 -1.252091 0.993840 41 1 0 -5.164895 -0.289020 -3.112972 42 1 0 -3.601856 2.117695 2.214134 43 1 0 3.096822 -1.312777 3.220011 44 1 0 -2.862569 4.390567 -1.196869 45 1 0 5.149720 -1.170908 2.197671 46 1 0 3.056700 0.090691 -1.332904 47 1 0 7.276201 -0.436314 1.212121 48 1 0 5.201992 0.821259 -2.340162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603187 4.266616 6.291531 0.000000 5 N 5.071055 3.492555 6.085628 2.958893 0.000000 6 N 2.560267 5.325580 8.703584 3.095439 4.803216 7 N 5.961677 4.630775 6.401648 2.828031 1.353237 8 N 7.154706 4.691895 5.975992 4.775381 2.188460 9 N 9.349833 12.805231 15.742138 9.479354 11.038963 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370367 2.391567 3.829668 12 C 3.661404 2.935489 6.370875 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855183 14 C 3.922267 4.134037 6.402158 2.818227 5.018895 15 C 1.745966 4.153749 7.835827 3.016233 4.308507 16 C 5.231397 1.353049 3.587831 3.733785 3.362905 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243944 9.959480 4.363634 5.646574 19 C 6.538399 2.333588 2.343382 4.863911 4.390938 20 C 7.394973 4.108410 2.353587 4.132989 4.593521 21 C 5.937417 3.555693 5.814129 4.190675 1.341070 22 C 1.716225 6.002637 10.141789 5.113004 5.860043 23 C 7.493170 3.588235 1.340296 4.989199 4.892303 24 C 3.982659 7.617106 11.111812 5.146906 6.593817 25 C 7.096615 5.170889 6.301258 4.036129 2.088695 26 C 4.708262 8.719836 12.419109 6.528640 7.775136 27 C 4.968185 8.013083 11.033580 4.830049 6.594028 28 C 6.082093 9.986494 13.516880 7.442367 8.778439 29 C 6.286815 9.373215 12.249914 6.000473 7.747573 30 C 6.761082 10.280961 13.441311 7.216830 8.767207 31 C 8.192487 11.673285 14.701659 8.444496 10.004307 32 H 2.777003 2.372487 6.073998 3.303616 4.076894 33 H 3.338431 3.901870 7.420359 2.565136 2.075203 34 H 3.336909 2.312707 6.391718 3.351554 2.059514 35 H 4.386452 4.980968 6.952677 2.527034 5.198401 36 H 4.789857 3.949298 5.472968 3.107543 5.152069 37 H 3.830227 4.650608 7.094714 3.845661 5.928533 38 H 5.213118 4.582600 6.355707 0.972386 2.491091 39 H 6.453395 4.491303 4.493918 2.326343 3.858574 40 H 6.945152 2.570809 2.607633 5.835573 5.078154 41 H 8.347630 5.191295 2.596876 4.752235 5.402228 42 H 5.814305 3.127754 5.824823 4.845490 2.128443 43 H 2.453392 6.810710 11.099974 6.152571 6.675031 44 H 8.044167 6.173550 6.755958 4.637674 3.129481 45 H 4.442692 8.712078 12.664284 7.040833 8.069404 46 H 4.894769 7.377763 10.104001 3.874577 5.876861 47 H 6.784172 10.854059 14.514232 8.489833 9.715257 48 H 7.107573 9.835917 12.359840 6.139591 8.008458 6 7 8 9 10 6 N 0.000000 7 N 5.126898 0.000000 8 N 6.973434 2.255307 0.000000 9 N 7.611105 10.680480 12.748213 0.000000 10 C 3.200166 2.981598 4.423332 10.324800 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541229 2.429310 3.603094 10.334444 1.548933 13 C 4.650007 3.362065 4.201283 11.772538 1.536012 14 C 3.032881 5.406398 6.925541 10.122344 2.553259 15 C 1.296654 4.929667 6.483985 8.868019 2.546135 16 C 5.507930 4.198657 4.377095 12.877831 2.574836 17 C 5.473219 3.653238 4.519138 12.161089 2.547703 18 C 1.378991 6.022135 7.793596 6.865182 4.407846 19 C 6.840792 5.094327 4.849009 14.176873 3.864532 20 C 6.812757 4.642358 4.977039 13.517866 3.841982 21 C 6.040680 2.199888 1.322736 12.280484 3.533175 22 C 2.313651 6.499033 7.976468 7.768107 4.789616 23 C 7.379225 5.254931 5.111215 14.443810 4.328869 24 C 2.457148 6.729910 8.657633 5.389704 5.510395 25 C 6.436817 1.322013 1.355127 11.784938 4.084808 26 C 3.735493 7.964053 9.807251 4.831774 6.813819 27 C 2.838212 6.450306 8.552909 4.833434 5.537758 28 C 4.872700 8.807772 10.731140 3.509085 7.905296 29 C 4.220968 7.461140 9.593806 3.510732 6.830962 30 C 5.068042 8.584738 10.634947 2.595290 7.914009 31 C 6.469446 9.714114 11.780041 1.159790 9.235004 32 H 3.327487 4.962622 5.977131 10.938248 2.141369 33 H 2.951495 2.718516 4.199876 9.345411 2.163476 34 H 3.976318 3.304517 3.917399 10.975197 2.197464 35 H 2.803765 5.331234 7.108111 9.337687 2.827460 36 H 4.066474 5.510926 6.830771 11.083760 2.770462 37 H 3.275009 6.411618 7.883262 10.192350 3.500292 38 H 3.764308 1.996872 4.087492 9.635964 1.934687 39 H 5.242356 3.554707 4.842242 11.456431 2.710672 40 H 7.576870 5.913968 5.370740 15.019888 4.726423 41 H 7.552466 5.229930 5.584474 13.925203 4.710795 42 H 6.364400 3.227650 2.151828 12.875886 3.923154 43 H 3.355992 7.346560 8.722820 7.733452 5.805880 44 H 7.160235 2.101066 2.149709 11.985135 4.924149 45 H 4.091066 8.422479 10.118404 5.633873 7.122903 46 H 2.466969 5.636447 7.806032 5.652138 4.733000 47 H 5.836150 9.788824 11.652409 3.490276 8.894208 48 H 4.853317 7.544953 9.732675 3.492902 7.143003 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896297 3.869159 2.494557 0.000000 16 C 3.170515 3.086916 1.393641 3.849594 4.491620 17 C 3.561992 3.642070 1.394810 3.622537 4.909165 18 C 3.672101 4.400819 5.887067 4.292278 2.217467 19 C 4.449648 4.387735 2.448794 4.871447 5.830568 20 C 4.739868 4.801617 2.438290 4.685715 6.164759 21 C 4.828278 2.528849 3.454655 6.032435 5.409214 22 C 3.915571 4.543217 6.178594 4.770864 2.436467 23 C 5.074372 5.076027 2.792961 5.197879 6.527210 24 C 4.939033 5.509481 7.016589 5.349866 3.585025 25 C 5.612302 3.474088 4.081516 6.530613 6.170595 26 C 6.159483 6.689238 8.322413 6.587520 4.722763 27 C 5.220292 5.693086 7.001642 5.434507 4.122910 28 C 7.352161 7.800730 9.418724 7.671507 5.972013 29 C 6.581479 6.962031 8.269269 6.702054 5.507724 30 C 7.534777 7.920645 9.396826 7.722614 6.301284 31 C 8.915413 9.243593 10.698146 9.036405 7.718569 32 H 1.093615 2.824083 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621738 34 H 2.744586 1.089074 2.865165 4.224256 3.062783 35 H 2.166128 4.185472 3.545713 1.090457 2.752220 36 H 2.171153 4.246274 2.708455 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726578 38 H 3.223503 2.422061 2.716989 3.776154 3.753190 39 H 3.745538 3.883468 2.129417 3.619040 4.932959 40 H 5.164524 5.067020 3.424223 5.655725 6.474243 41 H 5.619643 5.710778 3.422445 5.384841 7.020063 42 H 4.984795 2.864845 3.749560 6.270969 5.561880 43 H 4.950746 5.414051 7.177967 5.814508 3.496235 44 H 6.468159 4.457167 4.879808 7.254313 7.021538 45 H 6.339679 6.909275 8.604568 6.862921 4.847299 46 H 4.573971 5.045183 6.138855 4.715808 3.720027 47 H 8.288872 8.727456 10.410880 8.628964 6.866786 48 H 7.047604 7.361131 8.504314 7.054816 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501177 4.154202 6.828274 4.223144 4.787205 22 C 6.651567 7.277219 1.367456 8.006410 8.546601 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249701 9.138944 25 C 4.674009 4.182132 7.305865 5.286750 4.844205 26 C 9.119991 9.130662 2.510379 10.485501 10.497983 27 C 8.066276 7.523135 2.483068 9.373295 8.901623 28 C 10.307848 10.118172 3.780685 11.666206 11.498527 29 C 9.384178 8.687932 3.762728 10.673078 10.054910 30 C 10.427968 9.922272 4.269927 11.753241 11.299920 31 C 11.775237 11.141326 5.705403 13.085548 12.508586 32 H 2.753709 3.842852 4.310542 3.981000 4.812571 33 H 4.137416 4.473398 3.607818 5.461301 5.725703 34 H 2.924684 4.164680 4.682042 4.205562 5.163171 35 H 4.574988 3.832646 4.105480 5.597497 4.991556 36 H 3.392023 2.997364 5.355278 4.177803 3.849487 37 H 4.569212 4.624481 4.322835 5.536296 5.579589 38 H 3.998264 2.880393 4.907303 5.047640 4.194137 39 H 3.349862 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400895 4.638281 7.077413 4.050050 5.152032 43 H 7.568291 8.314297 2.211832 8.912767 9.570696 44 H 5.558708 4.721626 8.034105 6.054344 5.274916 45 H 9.259387 9.532731 2.740655 10.625306 10.872732 46 H 7.287516 6.551007 2.670796 8.552478 7.921238 47 H 11.248260 11.153818 4.655688 12.614228 12.531879 48 H 9.708719 8.758031 4.630041 10.943848 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 4.794281 8.840245 0.000000 24 C 7.829250 2.538728 9.780061 0.000000 25 C 2.089990 7.711086 5.337747 8.006599 0.000000 26 C 8.953568 3.033742 11.087589 1.400236 9.207897 27 C 7.896493 3.763316 9.716030 1.400044 7.711877 28 C 9.981717 4.413859 12.185013 2.421472 10.024049 29 C 9.042070 4.946631 10.945730 2.421408 8.664204 30 C 10.022821 5.209764 12.122484 2.794416 9.778675 31 C 11.253603 6.621349 13.393872 4.229915 10.857531 32 H 4.831873 4.222487 4.841604 5.693524 5.970051 33 H 3.241121 3.836198 6.112124 4.600674 3.883502 34 H 2.645703 4.503990 5.151884 5.938400 4.135603 35 H 6.340306 4.877276 5.743008 4.911797 6.511199 36 H 6.021306 5.792506 4.343441 6.409701 6.494501 37 H 6.910459 4.659538 5.958475 5.393194 7.551616 38 H 3.708023 5.652599 5.092812 5.579102 3.189906 39 H 4.607737 7.257089 3.370056 7.384759 4.200476 40 H 4.708897 8.511651 2.161046 9.969465 6.012561 41 H 5.595784 9.416789 2.143682 9.809145 5.324035 42 H 1.080353 6.922704 4.875018 8.198040 3.149384 43 H 7.616007 1.079835 9.810048 2.943346 8.514816 44 H 3.134032 8.550230 5.900653 8.599074 1.080329 45 H 9.170576 2.746967 11.342239 2.161771 9.649684 46 H 7.207769 4.023320 8.800279 2.145806 6.904826 47 H 10.881943 5.078143 13.181352 3.404476 10.986238 48 H 9.309519 5.884899 11.086386 3.404585 8.693379 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741838 4.807032 6.813690 6.044042 6.944258 34 H 7.004598 6.341902 8.210333 7.650904 8.496044 35 H 6.206988 4.750932 7.156708 5.931169 7.039597 36 H 7.668296 6.413796 8.735326 7.651666 8.729704 37 H 6.494830 5.649372 7.607947 6.895985 7.784595 38 H 6.938038 5.164342 7.776952 6.238493 7.474516 39 H 8.777685 6.964126 9.657512 8.036335 9.329510 40 H 11.147362 10.200556 12.376779 11.527553 12.552399 41 H 11.190844 9.444741 12.118788 10.519542 11.815033 42 H 9.254207 8.431678 10.364946 9.635256 10.539024 43 H 2.931802 4.299626 4.260698 5.300774 5.285364 44 H 9.803773 8.154063 10.512483 8.987008 10.140304 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084007 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257882 3.317151 0.000000 34 H 9.859935 2.596394 1.778836 0.000000 35 H 8.288825 3.058563 4.272302 4.725598 0.000000 36 H 10.016844 2.494693 4.740901 4.534352 1.776170 37 H 9.103447 2.476312 4.895686 4.856779 1.774556 38 H 8.640453 4.034845 2.565181 3.477635 3.474084 39 H 10.479691 4.295672 4.508389 4.620574 3.509669 40 H 13.911372 4.513901 6.141291 4.680246 6.475783 41 H 12.960238 5.787048 6.573645 6.163894 5.544904 42 H 11.818293 4.753979 3.635545 2.542193 6.738447 43 H 6.625756 5.158462 4.667443 5.278367 5.935435 44 H 11.123701 6.907357 4.773285 5.187206 7.119068 45 H 4.584179 6.831615 6.000099 7.059228 6.641279 46 H 4.599205 5.581955 4.261037 5.806779 3.945529 47 H 2.674588 8.949794 7.729723 9.069279 8.158036 48 H 2.675619 8.054466 6.494033 8.154239 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131723 4.675447 2.403589 0.000000 40 H 4.990407 6.194783 6.024042 4.948079 0.000000 41 H 4.508957 6.276579 4.742863 2.495743 4.297129 42 H 6.247714 7.042047 4.524319 5.262448 4.303721 43 H 6.831711 5.626785 6.640857 8.315172 9.350488 44 H 7.181755 8.308143 3.714361 4.576922 6.810715 45 H 7.950985 6.659820 7.492078 9.290214 11.199497 46 H 5.617920 5.090123 4.205275 5.936278 9.431956 47 H 9.705040 8.495825 8.823670 10.718791 13.287657 48 H 7.919634 7.341661 6.292778 8.001158 11.855549 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459958 7.592906 0.000000 44 H 5.556140 4.165024 9.356885 0.000000 45 H 11.634945 9.349078 2.297759 10.327133 0.000000 46 H 8.420656 7.811951 4.764489 7.317457 4.293871 47 H 13.172281 11.218695 4.718794 11.484627 2.456188 48 H 10.454774 9.996504 6.316753 8.892931 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630146422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208705650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1143. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000502 -0.000002746 -0.000001509 2 9 0.000000295 -0.000001808 -0.000000408 3 9 -0.000000015 0.000001456 0.000000109 4 8 -0.000000366 0.000001338 0.000000509 5 7 0.000000383 -0.000001025 0.000002402 6 7 -0.000000081 -0.000000216 -0.000001269 7 7 -0.000000334 0.000000261 0.000003305 8 7 -0.000000117 -0.000000639 0.000004023 9 7 -0.000000027 0.000001650 -0.000000198 10 6 0.000000106 0.000000229 -0.000000093 11 6 0.000000056 -0.000000499 -0.000001379 12 6 0.000000025 -0.000000897 0.000001210 13 6 0.000000014 0.000000430 0.000000426 14 6 -0.000000098 0.000000990 -0.000002266 15 6 0.000000077 -0.000000937 -0.000001723 16 6 0.000000018 -0.000000480 -0.000000355 17 6 -0.000000381 0.000001765 0.000000134 18 6 0.000000304 -0.000001148 -0.000001154 19 6 0.000000115 -0.000000227 -0.000000131 20 6 -0.000000100 0.000002219 0.000000302 21 6 0.000000306 -0.000001104 0.000003207 22 6 0.000000222 -0.000002514 -0.000001695 23 6 -0.000000484 0.000001071 0.000000116 24 6 -0.000000019 -0.000000573 -0.000001107 25 6 0.000000139 0.000000775 0.000004167 26 6 0.000000061 -0.000001269 -0.000001285 27 6 -0.000000025 0.000000632 -0.000000408 28 6 0.000000309 -0.000000708 -0.000001257 29 6 -0.000000189 0.000001377 -0.000000294 30 6 -0.000000045 0.000000534 -0.000000533 31 6 -0.000000444 0.000001097 -0.000000069 32 1 0.000000060 -0.000001042 -0.000001774 33 1 0.000000136 -0.000001133 0.000001220 34 1 0.000000315 -0.000002066 0.000000816 35 1 -0.000000227 0.000001701 -0.000002145 36 1 -0.000000214 0.000001335 -0.000002435 37 1 -0.000000088 0.000000562 -0.000003440 38 1 -0.000000130 0.000001304 0.000001450 39 1 -0.000000343 0.000002600 0.000000475 40 1 0.000000116 -0.000000986 -0.000000378 41 1 -0.000000422 0.000003182 0.000000528 42 1 0.000000401 -0.000002414 0.000002769 43 1 0.000000395 -0.000003367 -0.000001652 44 1 -0.000000146 0.000001210 0.000004959 45 1 0.000000328 -0.000002288 -0.000001860 46 1 -0.000000204 0.000001369 -0.000000198 47 1 0.000000129 -0.000001339 -0.000001397 48 1 -0.000000310 0.000002340 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001373 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 0.000000077 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 120 144 162 163 211 218 DE= -4.32D-11 DEPred=-3.90D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00278 0.00306 0.00377 0.00458 0.00537 Eigenvalues --- 0.00757 0.01019 0.01142 0.01534 0.01747 Eigenvalues --- 0.01780 0.01844 0.01887 0.02068 0.02100 Eigenvalues --- 0.02137 0.02151 0.02182 0.02194 0.02197 Eigenvalues --- 0.02214 0.02220 0.02236 0.02264 0.02276 Eigenvalues --- 0.02283 0.02320 0.02372 0.02430 0.02495 Eigenvalues --- 0.02538 0.02794 0.02987 0.03966 0.04524 Eigenvalues --- 0.05007 0.05308 0.05576 0.05619 0.05648 Eigenvalues --- 0.05680 0.05894 0.06542 0.06892 0.07321 Eigenvalues --- 0.08115 0.08267 0.08582 0.09276 0.12482 Eigenvalues --- 0.13297 0.14687 0.15097 0.15506 0.15615 Eigenvalues --- 0.15921 0.15972 0.15992 0.16003 0.16020 Eigenvalues --- 0.16047 0.16063 0.16140 0.16441 0.16659 Eigenvalues --- 0.17608 0.19737 0.20748 0.21479 0.21854 Eigenvalues --- 0.22304 0.22738 0.22810 0.23287 0.23788 Eigenvalues --- 0.24200 0.24361 0.24483 0.24986 0.25118 Eigenvalues --- 0.25269 0.25510 0.25936 0.26682 0.27379 Eigenvalues --- 0.28372 0.29731 0.30247 0.31796 0.32394 Eigenvalues --- 0.32814 0.33734 0.33875 0.34393 0.34536 Eigenvalues --- 0.34681 0.34697 0.34861 0.35157 0.35389 Eigenvalues --- 0.35500 0.35544 0.35586 0.35650 0.35680 Eigenvalues --- 0.35733 0.35958 0.36083 0.36220 0.36920 Eigenvalues --- 0.37289 0.40021 0.41892 0.42142 0.42828 Eigenvalues --- 0.43271 0.43864 0.45080 0.45949 0.46502 Eigenvalues --- 0.46721 0.47246 0.47568 0.47851 0.47994 Eigenvalues --- 0.49445 0.49662 0.50802 0.51311 0.51956 Eigenvalues --- 0.53536 0.53854 0.55096 0.56183 0.62431 Eigenvalues --- 0.65218 0.68178 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.49877785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.77758311D-03 Quartic linear search produced a step of -0.17351. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 0.00000 -0.00000 0.00000 0.00000 2.11389 A38 2.18355 0.00000 0.00000 -0.00000 0.00000 2.18355 A39 2.08229 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0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.526377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710331 2.595252 2 9 0 -3.549838 -0.978257 1.772321 3 9 0 -6.993180 -0.952008 -1.392047 4 8 0 -0.814881 0.230114 -1.271339 5 7 0 -2.110112 2.017348 0.699249 6 7 0 1.553251 -1.056710 0.251090 7 7 0 -1.842827 2.724445 -0.423170 8 7 0 -3.649937 3.570792 0.627762 9 7 0 8.624547 1.003999 -1.667026 10 6 0 -1.512284 -0.225094 -0.138761 11 6 0 -0.879972 -1.585515 0.283927 12 6 0 -1.358434 0.815105 0.998566 13 6 0 -2.998292 -0.432518 -0.467528 14 6 0 -0.816995 -2.562783 -0.894349 15 6 0 0.486861 -1.414896 0.895936 16 6 0 -3.943200 -0.794324 0.490846 17 6 0 -3.470593 -0.256772 -1.768120 18 6 0 2.655286 -0.987989 1.077174 19 6 0 -5.286950 -0.974758 0.214097 20 6 0 -4.810331 -0.427855 -2.099016 21 6 0 -3.193792 2.528151 1.301900 22 6 0 2.412472 -1.306138 2.384750 23 6 0 -5.696814 -0.783864 -1.096152 24 6 0 3.949635 -0.574728 0.501320 25 6 0 -2.793060 3.643554 -0.419537 26 6 0 5.148115 -0.723126 1.210039 27 6 0 3.983988 -0.018765 -0.783144 28 6 0 6.352230 -0.316818 0.657989 29 6 0 5.183026 0.389011 -1.346156 30 6 0 6.372924 0.242759 -0.624798 31 6 0 7.618201 0.663589 -1.201729 32 1 0 -1.533998 -2.002959 1.054631 33 1 0 -0.303030 1.077068 1.095219 34 1 0 -1.721741 0.427232 1.949168 35 1 0 -0.154811 -2.176425 -1.669807 36 1 0 -1.811691 -2.712801 -1.320764 37 1 0 -0.436245 -3.529554 -0.556755 38 1 0 -1.005262 1.178575 -1.369881 39 1 0 -2.756048 0.014996 -2.535248 40 1 0 -5.984593 -1.252101 0.993838 41 1 0 -5.164892 -0.289034 -3.112975 42 1 0 -3.601863 2.117698 2.214134 43 1 0 3.096825 -1.312785 3.220011 44 1 0 -2.862579 4.390570 -1.196870 45 1 0 5.149724 -1.170921 2.197667 46 1 0 3.056700 0.090706 -1.332896 47 1 0 7.276207 -0.436336 1.212112 48 1 0 5.201994 0.821268 -2.340157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603190 4.266616 6.291531 0.000000 5 N 5.071063 3.492555 6.085634 2.958892 0.000000 6 N 2.560267 5.325581 8.703583 3.095441 4.803219 7 N 5.961684 4.630773 6.401653 2.828029 1.353237 8 N 7.154715 4.691895 5.976003 4.775380 2.188460 9 N 9.349833 12.805237 15.742140 9.479360 11.038978 10 C 3.851533 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370364 2.391567 3.829668 12 C 3.661411 2.935488 6.370877 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922264 4.134039 6.402153 2.818226 5.018894 15 C 1.745966 4.153751 7.835825 3.016234 4.308510 16 C 5.231400 1.353049 3.587831 3.733784 3.362907 17 C 6.247532 3.614075 3.610181 2.745297 3.620834 18 C 2.535068 6.243948 9.959480 4.363639 5.646583 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394974 4.108410 2.353587 4.132988 4.593526 21 C 5.937426 3.555694 5.814139 4.190674 1.341071 22 C 1.716224 6.002642 10.141789 5.113009 5.860054 23 C 7.493170 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617110 11.111812 5.146912 6.593828 25 C 7.096624 5.170889 6.301268 4.036128 2.088695 26 C 4.708263 8.719841 12.419110 6.528646 7.775151 27 C 4.968185 8.013086 11.033582 4.830054 6.594035 28 C 6.082093 9.986500 13.516882 7.442373 8.778455 29 C 6.286815 9.373218 12.249915 6.000478 7.747582 30 C 6.761083 10.280965 13.441312 7.216835 8.767221 31 C 8.192487 11.673290 14.701660 8.444502 10.004322 32 H 2.777004 2.372489 6.073994 3.303616 4.076894 33 H 3.338440 3.901870 7.420361 2.565136 2.075203 34 H 3.336917 2.312706 6.391721 3.351554 2.059514 35 H 4.386450 4.980970 6.952671 2.527033 5.198400 36 H 4.789855 3.949300 5.472961 3.107542 5.152069 37 H 3.830222 4.650610 7.094707 3.845660 5.928533 38 H 5.213124 4.582599 6.355709 0.972386 2.491090 39 H 6.453396 4.491303 4.493917 2.326343 3.858576 40 H 6.945154 2.570809 2.607633 5.835572 5.078157 41 H 8.347630 5.191295 2.596876 4.752235 5.402233 42 H 5.814313 3.127754 5.824832 4.845489 2.128443 43 H 2.453392 6.810716 11.099975 6.152577 6.675045 44 H 8.044175 6.173550 6.755968 4.637672 3.129481 45 H 4.442693 8.712085 12.664284 7.040839 8.069420 46 H 4.894768 7.377764 10.104001 3.874580 5.876863 47 H 6.784173 10.854066 14.514233 8.489840 9.715276 48 H 7.107572 9.835919 12.359841 6.139594 8.008464 6 7 8 9 10 6 N 0.000000 7 N 5.126901 0.000000 8 N 6.973437 2.255306 0.000000 9 N 7.611104 10.680498 12.748233 0.000000 10 C 3.200168 2.981598 4.423332 10.324805 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541232 2.429310 3.603095 10.334456 1.548933 13 C 4.650008 3.362065 4.201285 11.772543 1.536012 14 C 3.032879 5.406396 6.925541 10.122336 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507931 4.198658 4.377098 12.877835 2.574836 17 C 5.473219 3.653240 4.519143 12.161092 2.547703 18 C 1.378992 6.022144 7.793606 6.865182 4.407850 19 C 6.840792 5.094329 4.849016 14.176877 3.864532 20 C 6.812755 4.642362 4.977047 13.517868 3.841982 21 C 6.040683 2.199887 1.322737 12.280501 3.533176 22 C 2.313651 6.499044 7.976481 7.768108 4.789621 23 C 7.379224 5.254936 5.111224 14.443812 4.328870 24 C 2.457147 6.729921 8.657645 5.389704 5.510399 25 C 6.436820 1.322013 1.355127 11.784957 4.084808 26 C 3.735493 7.964068 9.807268 4.831774 6.813825 27 C 2.838212 6.450314 8.552917 4.833434 5.537761 28 C 4.872700 8.807789 10.731159 3.509085 7.905302 29 C 4.220967 7.461150 9.593817 3.510732 6.830966 30 C 5.068041 8.584753 10.634963 2.595290 7.914014 31 C 6.469445 9.714130 11.780059 1.159790 9.235009 32 H 3.327487 4.962622 5.977132 10.938247 2.141369 33 H 2.951499 2.718516 4.199877 9.345425 2.163476 34 H 3.976321 3.304518 3.917400 10.975208 2.197464 35 H 2.803762 5.331231 7.108110 9.337678 2.827460 36 H 4.066472 5.510924 6.830771 11.083752 2.770462 37 H 3.275006 6.411617 7.883262 10.192338 3.500291 38 H 3.764311 1.996870 4.087491 9.635974 1.934687 39 H 5.242355 3.554709 4.842246 11.456434 2.710672 40 H 7.576870 5.913971 5.370747 15.019892 4.726423 41 H 7.552464 5.229935 5.584483 13.925205 4.710794 42 H 6.364403 3.227649 2.151829 12.875901 3.923153 43 H 3.355993 7.346574 8.722837 7.733454 5.805885 44 H 7.160238 2.101066 2.149709 11.985156 4.924148 45 H 4.091066 8.422496 10.118423 5.633873 7.122909 46 H 2.466968 5.636449 7.806034 5.652138 4.733001 47 H 5.836150 9.788844 11.652431 3.490276 8.894214 48 H 4.853316 7.544960 9.732682 3.492902 7.143006 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849593 4.491620 17 C 3.561990 3.642071 1.394810 3.622533 4.909164 18 C 3.672101 4.400827 5.887070 4.292274 2.217468 19 C 4.449647 4.387737 2.448794 4.871444 5.830568 20 C 4.739864 4.801619 2.438290 4.685709 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409217 22 C 3.915571 4.543227 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509490 7.016593 5.349861 3.585024 25 C 5.612302 3.474089 4.081518 6.530612 6.170597 26 C 6.159483 6.689249 8.322417 6.587513 4.722763 27 C 5.220292 5.693092 7.001645 5.434504 4.122909 28 C 7.352160 7.800743 9.418728 7.671500 5.972013 29 C 6.581479 6.962038 8.269272 6.702050 5.507723 30 C 7.534777 7.920656 9.396830 7.722607 6.301284 31 C 8.915412 9.243605 10.698150 9.036398 7.718568 32 H 1.093615 2.824084 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865165 4.224256 3.062786 35 H 2.166128 4.185472 3.545711 1.090457 2.752219 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776154 3.753192 39 H 3.745536 3.883469 2.129417 3.619035 4.932958 40 H 5.164523 5.067022 3.424223 5.655723 6.474242 41 H 5.619639 5.710780 3.422446 5.384834 7.020060 42 H 4.984795 2.864844 3.749562 6.270969 5.561883 43 H 4.950746 5.414062 7.177971 5.814503 3.496235 44 H 6.468159 4.457167 4.879809 7.254312 7.021539 45 H 6.339679 6.909289 8.604573 6.862914 4.847300 46 H 4.573972 5.045184 6.138856 4.715808 3.720027 47 H 8.288871 8.727470 10.410885 8.628956 6.866786 48 H 7.047604 7.361136 8.504317 7.054813 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793877 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154207 6.828283 4.223150 4.787212 22 C 6.651570 7.277221 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766031 1.475713 9.249703 9.138945 25 C 4.674012 4.182137 7.305875 5.286756 4.844213 26 C 9.119995 9.130665 2.510379 10.485504 10.497984 27 C 8.066278 7.523138 2.483067 9.373297 8.901624 28 C 10.307853 10.118175 3.780685 11.666209 11.498529 29 C 9.384181 8.687934 3.762728 10.673080 10.054911 30 C 10.427972 9.922275 4.269927 11.753244 11.299921 31 C 11.775241 11.141329 5.705403 13.085551 12.508588 32 H 2.753708 3.842850 4.310542 3.980998 4.812567 33 H 4.137417 4.473399 3.607827 5.461303 5.725705 34 H 2.924685 4.164682 4.682050 4.205563 5.163173 35 H 4.574988 3.832642 4.105476 5.597495 4.991551 36 H 3.392022 2.997359 5.355275 4.177800 3.849480 37 H 4.569211 4.624476 4.322828 5.536293 5.579583 38 H 3.998264 2.880394 4.907310 5.047641 4.194139 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638285 7.077421 4.050056 5.152038 43 H 7.568296 8.314301 2.211832 8.912770 9.570698 44 H 5.558710 4.721630 8.034114 6.054349 5.274924 45 H 9.259392 9.532733 2.740655 10.625309 10.872733 46 H 7.287518 6.551009 2.670796 8.552479 7.921239 47 H 11.248265 11.153821 4.655689 12.614231 12.531881 48 H 9.708722 8.758034 4.630040 10.943850 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794290 8.840246 0.000000 24 C 7.829261 2.538728 9.780062 0.000000 25 C 2.089990 7.711098 5.337755 8.006611 0.000000 26 C 8.953583 3.033743 11.087591 1.400236 9.207913 27 C 7.896500 3.763316 9.716031 1.400044 7.711885 28 C 9.981734 4.413860 12.185015 2.421472 10.024068 29 C 9.042079 4.946631 10.945732 2.421408 8.664215 30 C 10.022835 5.209764 12.122487 2.794416 9.778691 31 C 11.253619 6.621349 13.393874 4.229915 10.857548 32 H 4.831875 4.222487 4.841600 5.693524 5.970052 33 H 3.241121 3.836210 6.112126 4.600685 3.883502 34 H 2.645704 4.504000 5.151886 5.938408 4.135604 35 H 6.340306 4.877271 5.743004 4.911792 6.511197 36 H 6.021307 5.792503 4.343435 6.409697 6.494501 37 H 6.910460 4.659530 5.958469 5.393186 7.551615 38 H 3.708022 5.652607 5.092813 5.579110 3.189905 39 H 4.607740 7.257091 3.370056 7.384761 4.200480 40 H 4.708904 8.511654 2.161045 9.969468 6.012566 41 H 5.595792 9.416789 2.143682 9.809146 5.324044 42 H 1.080353 6.922715 4.875025 8.198049 3.149385 43 H 7.616023 1.079835 9.810051 2.943346 8.514831 44 H 3.134032 8.550242 5.900661 8.599086 1.080329 45 H 9.170594 2.746969 11.342241 2.161771 9.649702 46 H 7.207770 4.023319 8.800280 2.145806 6.904828 47 H 10.881963 5.078145 13.181355 3.404476 10.986260 48 H 9.309525 5.884899 11.086388 3.404585 8.693386 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074217 7.523543 8.389466 33 H 5.741852 4.807039 6.813705 6.044050 6.944270 34 H 7.004610 6.341907 8.210345 7.650910 8.496054 35 H 6.206981 4.750929 7.156700 5.931164 7.039589 36 H 7.668290 6.413794 8.735319 7.651662 8.729697 37 H 6.494819 5.649367 7.607934 6.895977 7.784584 38 H 6.938048 5.164349 7.776963 6.238500 7.474525 39 H 8.777687 6.964129 9.657514 8.036337 9.329513 40 H 11.147365 10.200558 12.376783 11.527555 12.552403 41 H 11.190844 9.444742 12.118789 10.519543 11.815034 42 H 9.254221 8.431684 10.364962 9.635263 10.539037 43 H 2.931804 4.299627 4.260700 5.300775 5.285366 44 H 9.803790 8.154071 10.512502 8.987019 10.140320 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257895 3.317152 0.000000 34 H 9.859945 2.596395 1.778836 0.000000 35 H 8.288817 3.058563 4.272301 4.725598 0.000000 36 H 10.016837 2.494693 4.740901 4.534352 1.776170 37 H 9.103435 2.476312 4.895686 4.856779 1.774556 38 H 8.640463 4.034845 2.565181 3.477635 3.474083 39 H 10.479693 4.295670 4.508391 4.620575 3.509665 40 H 13.911376 4.513899 6.141292 4.680248 6.475781 41 H 12.960240 5.787043 6.573647 6.163896 5.544898 42 H 11.818307 4.753980 3.635544 2.542193 6.738447 43 H 6.625757 5.158462 4.667457 5.278379 5.935430 44 H 11.123720 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831615 6.000114 7.059241 6.641271 46 H 4.599205 5.581955 4.261038 5.806780 3.945528 47 H 2.674588 8.949794 7.729740 9.069292 8.158026 48 H 2.675619 8.054466 6.494038 8.154243 6.175021 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131717 4.675442 2.403590 0.000000 40 H 4.990405 6.194781 6.024042 4.948079 0.000000 41 H 4.508949 6.276571 4.742865 2.495743 4.297129 42 H 6.247715 7.042047 4.524317 5.262451 4.303727 43 H 6.831706 5.626776 6.640866 8.315174 9.350492 44 H 7.181754 8.308141 3.714359 4.576926 6.810720 45 H 7.950978 6.659807 7.492089 9.290216 11.199501 46 H 5.617920 5.090122 4.205279 5.936280 9.431957 47 H 9.705031 8.495810 8.823682 10.718794 13.287661 48 H 7.919632 7.341655 6.292784 8.001160 11.855551 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459959 7.592920 0.000000 44 H 5.556149 4.165025 9.356900 0.000000 45 H 11.634945 9.349095 2.297761 10.327151 0.000000 46 H 8.420657 7.811952 4.764489 7.317458 4.293871 47 H 13.172282 11.218714 4.718797 11.484650 2.456188 48 H 10.454776 9.996509 6.316753 8.892938 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623250168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201809607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000378 -0.000002705 -0.000001729 2 9 0.000000261 -0.000001817 -0.000000412 3 9 -0.000000199 0.000001477 0.000000096 4 8 -0.000000233 0.000001273 0.000000433 5 7 0.000000080 -0.000000692 0.000002437 6 7 -0.000000020 -0.000000365 -0.000001240 7 7 -0.000000057 0.000000382 0.000003179 8 7 0.000000034 -0.000000635 0.000004294 9 7 -0.000000151 0.000001663 -0.000000102 10 6 0.000000020 0.000000126 0.000000051 11 6 0.000000056 -0.000000338 -0.000001411 12 6 0.000000119 -0.000001031 0.000001149 13 6 -0.000000039 0.000000453 0.000000121 14 6 -0.000000134 0.000000890 -0.000002379 15 6 0.000000146 -0.000000971 -0.000001456 16 6 0.000000079 -0.000000509 -0.000000224 17 6 -0.000000257 0.000001776 0.000000289 18 6 0.000000175 -0.000001130 -0.000001269 19 6 0.000000011 -0.000000213 -0.000000166 20 6 -0.000000256 0.000002183 0.000000322 21 6 0.000000261 -0.000001335 0.000003164 22 6 0.000000264 -0.000002419 -0.000001554 23 6 -0.000000176 0.000001124 0.000000102 24 6 0.000000068 -0.000000569 -0.000001035 25 6 0.000000064 0.000000416 0.000004149 26 6 0.000000191 -0.000001331 -0.000001338 27 6 -0.000000090 0.000000769 -0.000000495 28 6 0.000000127 -0.000000655 -0.000001202 29 6 -0.000000074 0.000001298 -0.000000235 30 6 -0.000000005 0.000000598 -0.000000575 31 6 -0.000000396 0.000001068 -0.000000168 32 1 0.000000104 -0.000001031 -0.000001744 33 1 0.000000143 -0.000001144 0.000001228 34 1 0.000000292 -0.000001992 0.000000756 35 1 -0.000000258 0.000001678 -0.000002113 36 1 -0.000000206 0.000001332 -0.000002431 37 1 -0.000000092 0.000000547 -0.000003451 38 1 -0.000000151 0.000001378 0.000001442 39 1 -0.000000347 0.000002598 0.000000498 40 1 0.000000135 -0.000000994 -0.000000350 41 1 -0.000000433 0.000003204 0.000000517 42 1 0.000000345 -0.000002280 0.000002737 43 1 0.000000441 -0.000003320 -0.000001667 44 1 -0.000000139 0.000001239 0.000004967 45 1 0.000000293 -0.000002274 -0.000001812 46 1 -0.000000187 0.000001280 -0.000000255 47 1 0.000000137 -0.000001278 -0.000001340 48 1 -0.000000323 0.000002277 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001365 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 0.000000070 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 120 162 163 211 219 DE= 1.50D-11 DEPred=-6.53D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00174 0.00279 0.00329 0.00470 0.00553 Eigenvalues --- 0.00771 0.01008 0.01156 0.01515 0.01637 Eigenvalues --- 0.01784 0.01812 0.01884 0.02047 0.02099 Eigenvalues --- 0.02137 0.02152 0.02183 0.02192 0.02197 Eigenvalues --- 0.02215 0.02222 0.02235 0.02264 0.02274 Eigenvalues --- 0.02282 0.02307 0.02323 0.02380 0.02495 Eigenvalues --- 0.02540 0.02802 0.02858 0.03969 0.04449 Eigenvalues --- 0.04995 0.05309 0.05584 0.05620 0.05665 Eigenvalues --- 0.05687 0.05878 0.06541 0.06903 0.07289 Eigenvalues --- 0.08082 0.08269 0.08611 0.09274 0.12486 Eigenvalues --- 0.13221 0.14677 0.15037 0.15502 0.15617 Eigenvalues --- 0.15920 0.15962 0.15992 0.16003 0.16019 Eigenvalues --- 0.16047 0.16064 0.16140 0.16438 0.16544 Eigenvalues --- 0.17556 0.19704 0.21226 0.21467 0.21839 Eigenvalues --- 0.22248 0.22768 0.22805 0.23268 0.23780 Eigenvalues --- 0.24218 0.24425 0.24479 0.24985 0.25107 Eigenvalues --- 0.25264 0.25505 0.25939 0.26652 0.27387 Eigenvalues --- 0.28390 0.29693 0.30336 0.31744 0.32386 Eigenvalues --- 0.32804 0.33733 0.33964 0.34401 0.34537 Eigenvalues --- 0.34688 0.34718 0.34869 0.35196 0.35386 Eigenvalues --- 0.35500 0.35540 0.35587 0.35633 0.35684 Eigenvalues --- 0.35728 0.35993 0.36086 0.36246 0.37034 Eigenvalues --- 0.37309 0.40044 0.41911 0.42178 0.42837 Eigenvalues --- 0.43321 0.43915 0.45170 0.45956 0.46462 Eigenvalues --- 0.46721 0.47253 0.47549 0.47850 0.48010 Eigenvalues --- 0.49458 0.49641 0.50852 0.51325 0.52122 Eigenvalues --- 0.53511 0.53940 0.55140 0.56227 0.62455 Eigenvalues --- 0.65183 0.68252 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.09538379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38645 0.61355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000009 0.000004 NO Predicted change in Energy=-6.340532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710343 2.595250 2 9 0 -3.549836 -0.978258 1.772321 3 9 0 -6.993183 -0.951993 -1.392042 4 8 0 -0.814880 0.230104 -1.271342 5 7 0 -2.110103 2.017345 0.699245 6 7 0 1.553249 -1.056717 0.251089 7 7 0 -1.842816 2.724440 -0.423174 8 7 0 -3.649923 3.570794 0.627758 9 7 0 8.624538 1.004023 -1.667020 10 6 0 -1.512282 -0.225100 -0.138763 11 6 0 -0.879974 -1.585522 0.283926 12 6 0 -1.358429 0.815099 0.998563 13 6 0 -2.998291 -0.432520 -0.467528 14 6 0 -0.817001 -2.562792 -0.894347 15 6 0 0.486860 -1.414905 0.895935 16 6 0 -3.943199 -0.794324 0.490847 17 6 0 -3.470594 -0.256770 -1.768119 18 6 0 2.655284 -0.987994 1.077173 19 6 0 -5.286950 -0.974752 0.214099 20 6 0 -4.810333 -0.427848 -2.099013 21 6 0 -3.193781 2.528152 1.301897 22 6 0 2.412470 -1.306146 2.384749 23 6 0 -5.696815 -0.783855 -1.096148 24 6 0 3.949631 -0.574729 0.501320 25 6 0 -2.793045 3.643553 -0.419541 26 6 0 5.148111 -0.723119 1.210041 27 6 0 3.983983 -0.018768 -0.783145 28 6 0 6.352225 -0.316805 0.657992 29 6 0 5.183020 0.389013 -1.346156 30 6 0 6.372917 0.242771 -0.624796 31 6 0 7.618193 0.663607 -1.201724 32 1 0 -1.534001 -2.002962 1.054632 33 1 0 -0.303024 1.077060 1.095216 34 1 0 -1.721736 0.427228 1.949166 35 1 0 -0.154818 -2.176437 -1.669808 36 1 0 -1.811698 -2.712809 -1.320761 37 1 0 -0.436252 -3.529564 -0.556752 38 1 0 -1.005257 1.178567 -1.369884 39 1 0 -2.756049 0.014996 -2.535248 40 1 0 -5.984594 -1.252093 0.993841 41 1 0 -5.164895 -0.289024 -3.112972 42 1 0 -3.601853 2.117701 2.214131 43 1 0 3.096824 -1.312793 3.220009 44 1 0 -2.862562 4.390568 -1.196874 45 1 0 5.149722 -1.170912 2.197670 46 1 0 3.056696 0.090697 -1.332899 47 1 0 7.276201 -0.436316 1.212118 48 1 0 5.201987 0.821268 -2.340157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603192 4.266615 6.291530 0.000000 5 N 5.071065 3.492557 6.085632 2.958893 0.000000 6 N 2.560267 5.325578 8.703583 3.095438 4.803212 7 N 5.961685 4.630776 6.401652 2.828030 1.353237 8 N 7.154717 4.691899 5.976001 4.775380 2.188460 9 N 9.349833 12.805229 15.742135 9.479352 11.038956 10 C 3.851534 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370365 2.391568 3.829668 12 C 3.661413 2.935489 6.370876 2.406269 1.449137 13 C 5.012196 2.370433 4.133248 2.419189 2.855184 14 C 3.922263 4.134036 6.402155 2.818227 5.018895 15 C 1.745966 4.153748 7.835826 3.016234 4.308508 16 C 5.231400 1.353050 3.587831 3.733784 3.362908 17 C 6.247533 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243944 9.959480 4.363636 5.646575 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394975 4.108410 2.353587 4.132988 4.593523 21 C 5.937428 3.555698 5.814136 4.190674 1.341071 22 C 1.716224 6.002639 10.141789 5.113008 5.860050 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617105 11.111810 5.146907 6.593815 25 C 7.096625 5.170893 6.301266 4.036128 2.088695 26 C 4.708263 8.719836 12.419108 6.528641 7.775135 27 C 4.968185 8.013081 11.033578 4.830048 6.594022 28 C 6.082093 9.986494 13.516879 7.442367 8.778437 29 C 6.286815 9.373212 12.249911 6.000471 7.747566 30 C 6.761083 10.280959 13.441308 7.216828 8.767203 31 C 8.192487 11.673283 14.701656 8.444494 10.004301 32 H 2.777004 2.372485 6.073995 3.303616 4.076894 33 H 3.338441 3.901870 7.420360 2.565136 2.075202 34 H 3.336919 2.312707 6.391719 3.351554 2.059514 35 H 4.386450 4.980967 6.952673 2.527034 5.198400 36 H 4.789854 3.949297 5.472965 3.107544 5.152070 37 H 3.830220 4.650607 7.094711 3.845661 5.928533 38 H 5.213124 4.582601 6.355709 0.972386 2.491090 39 H 6.453398 4.491303 4.493917 2.326342 3.858574 40 H 6.945154 2.570809 2.607633 5.835572 5.078157 41 H 8.347632 5.191295 2.596876 4.752234 5.402230 42 H 5.814315 3.127758 5.824829 4.845489 2.128442 43 H 2.453392 6.810712 11.099975 6.152576 6.675040 44 H 8.044176 6.173553 6.755966 4.637672 3.129481 45 H 4.442693 8.712080 12.664284 7.040835 8.069406 46 H 4.894768 7.377759 10.103998 3.874574 5.876853 47 H 6.784172 10.854059 14.514231 8.489834 9.715256 48 H 7.107573 9.835913 12.359836 6.139587 8.008448 6 7 8 9 10 6 N 0.000000 7 N 5.126893 0.000000 8 N 6.973431 2.255307 0.000000 9 N 7.611105 10.680472 12.748204 0.000000 10 C 3.200165 2.981598 4.423333 10.324797 0.000000 11 C 2.490239 4.472452 5.863313 10.042295 1.558599 12 C 3.541226 2.429310 3.603095 10.334440 1.548933 13 C 4.650006 3.362066 4.201285 11.772536 1.536012 14 C 3.032882 5.406397 6.925542 10.122345 2.553259 15 C 1.296654 4.929667 6.483987 8.868019 2.546135 16 C 5.507929 4.198659 4.377101 12.877828 2.574836 17 C 5.473218 3.653239 4.519141 12.161087 2.547703 18 C 1.378992 6.022135 7.793597 6.865182 4.407847 19 C 6.840791 5.094330 4.849017 14.176871 3.864532 20 C 6.812755 4.642360 4.977044 13.517863 3.841982 21 C 6.040677 2.199887 1.322737 12.280476 3.533176 22 C 2.313651 6.499039 7.976476 7.768108 4.789619 23 C 7.379223 5.254935 5.111222 14.443807 4.328870 24 C 2.457148 6.729907 8.657630 5.389704 5.510394 25 C 6.436813 1.322013 1.355127 11.784928 4.084809 26 C 3.735493 7.964051 9.807249 4.831774 6.813819 27 C 2.838212 6.450299 8.552902 4.833434 5.537756 28 C 4.872700 8.807769 10.731137 3.509084 7.905296 29 C 4.220967 7.461132 9.593797 3.510732 6.830959 30 C 5.068041 8.584731 10.634940 2.595290 7.914007 31 C 6.469445 9.714106 11.780033 1.159790 9.235002 32 H 3.327488 4.962621 5.977132 10.938248 2.141369 33 H 2.951492 2.718516 4.199876 9.345407 2.163476 34 H 3.976316 3.304518 3.917401 10.975194 2.197464 35 H 2.803767 5.331232 7.108111 9.337688 2.827459 36 H 4.066475 5.510926 6.830773 11.083761 2.770463 37 H 3.275011 6.411617 7.883263 10.192351 3.500292 38 H 3.764306 1.996870 4.087491 9.635959 1.934687 39 H 5.242355 3.554706 4.842243 11.456428 2.710671 40 H 7.576868 5.913972 5.370749 15.019886 4.726423 41 H 7.552464 5.229932 5.584478 13.925200 4.710794 42 H 6.364397 3.227649 2.151829 12.875878 3.923153 43 H 3.355993 7.346569 8.722831 7.733454 5.805884 44 H 7.160230 2.101066 2.149709 11.985124 4.924149 45 H 4.091067 8.422480 10.118406 5.633872 7.122905 46 H 2.466967 5.636437 7.806023 5.652138 4.732996 47 H 5.836151 9.788822 11.652407 3.490275 8.894208 48 H 4.853316 7.544942 9.732663 3.492902 7.142999 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561991 3.642070 1.394810 3.622536 4.909165 18 C 3.672101 4.400820 5.887068 4.292278 2.217468 19 C 4.449647 4.387736 2.448794 4.871444 5.830568 20 C 4.739866 4.801618 2.438290 4.685713 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409216 22 C 3.915571 4.543223 6.178596 4.770862 2.436467 23 C 5.074371 5.076029 2.792961 5.197877 6.527209 24 C 4.939033 5.509480 7.016589 5.349866 3.585025 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159484 6.689238 8.322413 6.587520 4.722764 27 C 5.220291 5.693083 7.001640 5.434508 4.122909 28 C 7.352161 7.800730 9.418723 7.671508 5.972014 29 C 6.581478 6.962026 8.269266 6.702055 5.507723 30 C 7.534777 7.920642 9.396824 7.722615 6.301284 31 C 8.915412 9.243590 10.698143 9.036406 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179840 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062784 35 H 2.166128 4.185472 3.545711 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446979 37 H 2.164007 4.705902 4.020409 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619040 4.932959 40 H 5.164523 5.067021 3.424223 5.655723 6.474242 41 H 5.619642 5.710778 3.422446 5.384839 7.020062 42 H 4.984795 2.864844 3.749561 6.270969 5.561881 43 H 4.950746 5.414058 7.177969 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021538 45 H 6.339680 6.909278 8.604569 6.862921 4.847301 46 H 4.573971 5.045176 6.138851 4.715810 3.720026 47 H 8.288873 8.727456 10.410880 8.628964 6.866787 48 H 7.047603 7.361124 8.504310 7.054818 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154205 6.828275 4.223151 4.787209 22 C 6.651568 7.277221 1.367455 8.006411 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895892 7.766028 1.475713 9.249700 9.138943 25 C 4.674014 4.182135 7.305865 5.286757 4.844211 26 C 9.119991 9.130662 2.510379 10.485501 10.497982 27 C 8.066273 7.523134 2.483067 9.373293 8.901621 28 C 10.307848 10.118171 3.780685 11.666205 11.498526 29 C 9.384175 8.687929 3.762728 10.673075 10.054907 30 C 10.427967 9.922270 4.269927 11.753239 11.299917 31 C 11.775234 11.141323 5.705403 13.085545 12.508583 32 H 2.753706 3.842851 4.310542 3.980998 4.812568 33 H 4.137417 4.473398 3.607819 5.461302 5.725703 34 H 2.924685 4.164680 4.682044 4.205562 5.163171 35 H 4.574986 3.832643 4.105480 5.597494 4.991553 36 H 3.392021 2.997364 5.355278 4.177801 3.849485 37 H 4.569210 4.624480 4.322833 5.536294 5.579588 38 H 3.998265 2.880394 4.907304 5.047642 4.194139 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638282 7.077413 4.050055 5.152034 43 H 7.568293 8.314300 2.211832 8.912768 9.570698 44 H 5.558712 4.721629 8.034105 6.054351 5.274921 45 H 9.259388 9.532731 2.740655 10.625307 10.872732 46 H 7.287513 6.551005 2.670796 8.552475 7.921235 47 H 11.248260 11.153818 4.655689 12.614227 12.531878 48 H 9.708716 8.758028 4.630040 10.943844 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829248 2.538728 9.780060 0.000000 25 C 2.089990 7.711093 5.337754 8.006596 0.000000 26 C 8.953567 3.033742 11.087589 1.400236 9.207895 27 C 7.896487 3.763316 9.716028 1.400044 7.711869 28 C 9.981714 4.413860 12.185012 2.421472 10.024045 29 C 9.042062 4.946632 10.945727 2.421408 8.664194 30 C 10.022815 5.209764 12.122483 2.794416 9.778667 31 C 11.253596 6.621349 13.393869 4.229915 10.857521 32 H 4.831874 4.222487 4.841601 5.693525 5.970051 33 H 3.241120 3.836205 6.112125 4.600673 3.883501 34 H 2.645704 4.503996 5.151884 5.938399 4.135604 35 H 6.340306 4.877274 5.743005 4.911798 6.511198 36 H 6.021309 5.792504 4.343438 6.409702 6.494503 37 H 6.910461 4.659532 5.958473 5.393194 7.551616 38 H 3.708023 5.652603 5.092814 5.579100 3.189905 39 H 4.607737 7.257091 3.370056 7.384759 4.200477 40 H 4.708905 8.511652 2.161045 9.969464 6.012568 41 H 5.595788 9.416790 2.143682 9.809144 5.324040 42 H 1.080353 6.922710 4.875023 8.198037 3.149385 43 H 7.616017 1.079835 9.810050 2.943347 8.514825 44 H 3.134032 8.550236 5.900660 8.599070 1.080329 45 H 9.170578 2.746968 11.342240 2.161771 9.649684 46 H 7.207760 4.023320 8.800276 2.145806 6.904816 47 H 10.881941 5.078144 13.181352 3.404476 10.986235 48 H 9.309508 5.884899 11.086383 3.404585 8.693365 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741838 4.807027 6.813689 6.044037 6.944254 34 H 7.004599 6.341898 8.210333 7.650900 8.496042 35 H 6.206989 4.750935 7.156709 5.931172 7.039598 36 H 7.668296 6.413798 8.735327 7.651668 8.729705 37 H 6.494829 5.649374 7.607946 6.895986 7.784595 38 H 6.938037 5.164338 7.776950 6.238487 7.474512 39 H 8.777684 6.964125 9.657511 8.036332 9.329509 40 H 11.147362 10.200554 12.376779 11.527550 12.552397 41 H 11.190843 9.444740 12.118787 10.519540 11.815030 42 H 9.254206 8.431671 10.364944 9.635248 10.539019 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803771 8.154054 10.512478 8.986997 10.140295 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257878 3.317151 0.000000 34 H 9.859932 2.596394 1.778836 0.000000 35 H 8.288826 3.058563 4.272302 4.725598 0.000000 36 H 10.016845 2.494692 4.740901 4.534352 1.776170 37 H 9.103447 2.476313 4.895685 4.856779 1.774556 38 H 8.640448 4.034845 2.565180 3.477634 3.474083 39 H 10.479688 4.295671 4.508390 4.620574 3.509668 40 H 13.911370 4.513898 6.141292 4.680247 6.475780 41 H 12.960235 5.787045 6.573646 6.163894 5.544901 42 H 11.818286 4.753979 3.635544 2.542193 6.738446 43 H 6.625757 5.158462 4.667452 5.278375 5.935433 44 H 11.123690 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000101 7.059231 6.641280 46 H 4.599205 5.581954 4.261029 5.806774 3.945532 47 H 2.674588 8.949796 7.729723 9.069279 8.158036 48 H 2.675619 8.054465 6.494025 8.154233 6.175028 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131724 4.675447 2.403590 0.000000 40 H 4.990404 6.194781 6.024043 4.948079 0.000000 41 H 4.508956 6.276577 4.742865 2.495743 4.297129 42 H 6.247715 7.042047 4.524317 5.262447 4.303728 43 H 6.831707 5.626778 6.640862 8.315174 9.350490 44 H 7.181757 8.308143 3.714360 4.576923 6.810722 45 H 7.950985 6.659818 7.492079 9.290214 11.199499 46 H 5.617922 5.090126 4.205269 5.936276 9.431952 47 H 9.705040 8.495824 8.823668 10.718790 13.287656 48 H 7.919637 7.341663 6.292771 8.001154 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459959 7.592915 0.000000 44 H 5.556145 4.165025 9.356894 0.000000 45 H 11.634945 9.349080 2.297759 10.327133 0.000000 46 H 8.420654 7.811943 4.764490 7.317446 4.293871 47 H 13.172280 11.218694 4.718796 11.484623 2.456188 48 H 10.454771 9.996494 6.316754 8.892916 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627831003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206390386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2966 298. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000350 -0.000002646 -0.000001775 2 9 0.000000221 -0.000001797 -0.000000436 3 9 -0.000000192 0.000001389 0.000000081 4 8 -0.000000167 0.000001276 0.000000464 5 7 0.000000140 -0.000000682 0.000002401 6 7 -0.000000019 -0.000000339 -0.000001228 7 7 -0.000000066 0.000000448 0.000003290 8 7 0.000000003 -0.000000630 0.000004206 9 7 -0.000000117 0.000001560 -0.000000142 10 6 -0.000000046 0.000000153 0.000000114 11 6 0.000000050 -0.000000303 -0.000001387 12 6 0.000000140 -0.000000982 0.000001144 13 6 -0.000000096 0.000000509 0.000000020 14 6 -0.000000134 0.000000898 -0.000002423 15 6 0.000000135 -0.000000881 -0.000001410 16 6 0.000000094 -0.000000475 -0.000000152 17 6 -0.000000213 0.000001826 0.000000371 18 6 0.000000113 -0.000001156 -0.000001278 19 6 0.000000055 -0.000000237 -0.000000148 20 6 -0.000000286 0.000002136 0.000000322 21 6 0.000000301 -0.000001462 0.000003137 22 6 0.000000318 -0.000002503 -0.000001528 23 6 -0.000000161 0.000001136 0.000000061 24 6 0.000000060 -0.000000543 -0.000001033 25 6 0.000000037 0.000000405 0.000004130 26 6 0.000000264 -0.000001311 -0.000001331 27 6 -0.000000103 0.000000830 -0.000000535 28 6 0.000000113 -0.000000732 -0.000001306 29 6 -0.000000000 0.000001327 -0.000000117 30 6 0.000000077 0.000000605 -0.000000638 31 6 -0.000000554 0.000001078 -0.000000088 32 1 0.000000141 -0.000001087 -0.000001755 33 1 0.000000141 -0.000001144 0.000001245 34 1 0.000000296 -0.000002006 0.000000740 35 1 -0.000000239 0.000001689 -0.000002111 36 1 -0.000000188 0.000001337 -0.000002426 37 1 -0.000000094 0.000000548 -0.000003456 38 1 -0.000000181 0.000001374 0.000001432 39 1 -0.000000367 0.000002598 0.000000500 40 1 0.000000127 -0.000001021 -0.000000358 41 1 -0.000000433 0.000003181 0.000000508 42 1 0.000000307 -0.000002266 0.000002758 43 1 0.000000445 -0.000003344 -0.000001672 44 1 -0.000000140 0.000001238 0.000004974 45 1 0.000000292 -0.000002316 -0.000001812 46 1 -0.000000210 0.000001350 -0.000000219 47 1 0.000000132 -0.000001360 -0.000001373 48 1 -0.000000346 0.000002329 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000551 RMS 0.000000102 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 144 162 163 211 220 DE= 9.09D-12 DEPred=-6.34D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00249 0.00279 0.00356 0.00470 0.00542 Eigenvalues --- 0.00792 0.01020 0.01148 0.01544 0.01758 Eigenvalues --- 0.01790 0.01876 0.01905 0.02082 0.02100 Eigenvalues --- 0.02146 0.02152 0.02184 0.02195 0.02198 Eigenvalues --- 0.02214 0.02220 0.02238 0.02263 0.02276 Eigenvalues --- 0.02282 0.02321 0.02366 0.02488 0.02518 Eigenvalues --- 0.02549 0.02798 0.03309 0.03979 0.04518 Eigenvalues --- 0.05023 0.05337 0.05583 0.05618 0.05674 Eigenvalues --- 0.05696 0.05890 0.06558 0.06886 0.07307 Eigenvalues --- 0.08184 0.08268 0.08633 0.09275 0.12483 Eigenvalues --- 0.13248 0.14677 0.15132 0.15484 0.15619 Eigenvalues --- 0.15925 0.15966 0.15992 0.16003 0.16023 Eigenvalues --- 0.16052 0.16063 0.16133 0.16437 0.16679 Eigenvalues --- 0.17646 0.19689 0.21284 0.21675 0.21868 Eigenvalues --- 0.22420 0.22760 0.22848 0.23379 0.23782 Eigenvalues --- 0.24220 0.24414 0.24537 0.25007 0.25119 Eigenvalues --- 0.25244 0.25516 0.25928 0.26806 0.27370 Eigenvalues --- 0.28346 0.29650 0.30491 0.31772 0.32371 Eigenvalues --- 0.32820 0.33734 0.33980 0.34380 0.34536 Eigenvalues --- 0.34686 0.34727 0.34861 0.35216 0.35389 Eigenvalues --- 0.35500 0.35536 0.35585 0.35611 0.35688 Eigenvalues --- 0.35727 0.36013 0.36093 0.36286 0.36876 Eigenvalues --- 0.37331 0.40045 0.41845 0.42178 0.42825 Eigenvalues --- 0.43307 0.43852 0.45143 0.45959 0.46520 Eigenvalues --- 0.46705 0.47266 0.47535 0.47847 0.48023 Eigenvalues --- 0.49491 0.49695 0.50916 0.51309 0.52259 Eigenvalues --- 0.53520 0.54059 0.55183 0.56281 0.62576 Eigenvalues --- 0.65253 0.67886 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.85309399D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49090653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36228 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11938 0.00000 0.00000 -0.00000 -0.00000 3.11938 D13 1.96927 -0.00000 0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 -0.00000 0.00000 -0.00000 -0.00000 -2.22895 D15 -0.16452 -0.00000 0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 0.00000 0.00000 -0.00000 -0.00000 -0.91328 D31 1.25625 -0.00000 0.00000 -0.00000 -0.00000 1.25625 D32 -2.98096 0.00000 0.00000 -0.00000 -0.00000 -2.98096 D33 -2.98383 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 -0.00000 -0.00000 -0.81430 D35 1.23167 -0.00000 0.00000 -0.00000 -0.00000 1.23167 D36 1.18260 -0.00000 0.00000 -0.00000 -0.00000 1.18259 D37 -2.93106 -0.00000 0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 0.00000 -0.00000 -0.00000 -0.88509 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 0.00000 0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06490 D49 0.07176 0.00000 0.00000 0.00000 0.00000 0.07177 D50 1.15600 0.00000 0.00000 0.00000 0.00000 1.15601 D51 -1.99051 0.00000 0.00000 0.00001 0.00001 -1.99051 D52 -0.96256 -0.00000 0.00000 0.00000 0.00000 -0.96256 D53 2.17411 0.00000 0.00000 0.00001 0.00001 2.17412 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11830 D55 -0.98360 0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 -0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 -0.00000 0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93024 0.00000 0.00000 -0.00000 -0.00000 1.93024 D64 -1.21958 -0.00000 0.00000 -0.00001 -0.00001 -1.21959 D65 -2.17297 0.00000 0.00000 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-0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92870 0.00000 0.00000 0.00003 0.00003 -2.92867 D90 0.21461 0.00000 0.00000 0.00003 0.00003 0.21463 D91 0.22799 0.00000 0.00000 0.00003 0.00003 0.22802 D92 -2.91189 0.00000 0.00000 0.00002 0.00002 -2.91187 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13020 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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 0.000025 0.000004 NO Predicted change in Energy=-2.387394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710314 2.595258 2 9 0 -3.549842 -0.978254 1.772320 3 9 0 -6.993173 -0.952032 -1.392060 4 8 0 -0.814881 0.230123 -1.271334 5 7 0 -2.110124 2.017353 0.699251 6 7 0 1.553253 -1.056699 0.251094 7 7 0 -1.842839 2.724452 -0.423166 8 7 0 -3.649956 3.570789 0.627760 9 7 0 8.624556 1.003963 -1.667039 10 6 0 -1.512285 -0.225086 -0.138758 11 6 0 -0.879970 -1.585505 0.283932 12 6 0 -1.358441 0.815113 0.998570 13 6 0 -2.998292 -0.432516 -0.467528 14 6 0 -0.816989 -2.562775 -0.894341 15 6 0 0.486863 -1.414882 0.895942 16 6 0 -3.943201 -0.794326 0.490843 17 6 0 -3.470589 -0.256775 -1.768122 18 6 0 2.655288 -0.987978 1.077177 19 6 0 -5.286949 -0.974768 0.214090 20 6 0 -4.810325 -0.427866 -2.099022 21 6 0 -3.193808 2.528150 1.301900 22 6 0 2.412474 -1.306123 2.384755 23 6 0 -5.696809 -0.783879 -1.096160 24 6 0 3.949638 -0.574724 0.501321 25 6 0 -2.793076 3.643557 -0.419536 26 6 0 5.148121 -0.723150 1.210029 27 6 0 3.983989 -0.018741 -0.783134 28 6 0 6.352238 -0.316851 0.657975 29 6 0 5.183028 0.389026 -1.346150 30 6 0 6.372930 0.242746 -0.624803 31 6 0 7.618208 0.663563 -1.201738 32 1 0 -1.533995 -2.002949 1.054637 33 1 0 -0.303038 1.077080 1.095226 34 1 0 -1.721748 0.427238 1.949171 35 1 0 -0.154807 -2.176415 -1.669801 36 1 0 -1.811684 -2.712798 -1.320756 37 1 0 -0.436233 -3.529544 -0.556746 38 1 0 -1.005266 1.178584 -1.369877 39 1 0 -2.756043 0.014995 -2.535248 40 1 0 -5.984593 -1.252114 0.993829 41 1 0 -5.164884 -0.289049 -3.112983 42 1 0 -3.601880 2.117695 2.214132 43 1 0 3.096829 -1.312768 3.220014 44 1 0 -2.862596 4.390573 -1.196868 45 1 0 5.149732 -1.170961 2.197649 46 1 0 3.056698 0.090751 -1.332878 47 1 0 7.276217 -0.436392 1.212089 48 1 0 5.201995 0.821298 -2.340144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603189 4.266616 6.291531 0.000000 5 N 5.071062 3.492552 6.085639 2.958893 0.000000 6 N 2.560267 5.325586 8.703581 3.095442 4.803225 7 N 5.961683 4.630772 6.401659 2.828031 1.353237 8 N 7.154715 4.691890 5.976009 4.775380 2.188461 9 N 9.349833 12.805247 15.742141 9.479367 11.039006 10 C 3.851533 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116451 6.370361 2.391567 3.829668 12 C 3.661411 2.935488 6.370880 2.406269 1.449137 13 C 5.012196 2.370434 4.133248 2.419189 2.855184 14 C 3.922264 4.134038 6.402145 2.818228 5.018895 15 C 1.745966 4.153754 7.835823 3.016233 4.308510 16 C 5.231403 1.353049 3.587831 3.733784 3.362907 17 C 6.247532 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243954 9.959480 4.363640 5.646591 19 C 6.538403 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593530 21 C 5.937427 3.555689 5.814144 4.190674 1.341071 22 C 1.716224 6.002648 10.141791 5.113009 5.860060 23 C 7.493172 3.588235 1.340296 4.989199 4.892312 24 C 3.982659 7.617117 11.111812 5.146914 6.593842 25 C 7.096623 5.170886 6.301275 4.036130 2.088695 26 C 4.708263 8.719852 12.419110 6.528651 7.775176 27 C 4.968184 8.013090 11.033581 4.830054 6.594039 28 C 6.082094 9.986511 13.516882 7.442380 8.778484 29 C 6.286814 9.373224 12.249915 6.000480 7.747592 30 C 6.761082 10.280974 13.441313 7.216840 8.767243 31 C 8.192487 11.673300 14.701661 8.444508 10.004346 32 H 2.777005 2.372489 6.073992 3.303615 4.076892 33 H 3.338438 3.901870 7.420364 2.565136 2.075203 34 H 3.336917 2.312706 6.391724 3.351554 2.059514 35 H 4.386450 4.980968 6.952662 2.527034 5.198400 36 H 4.789855 3.949298 5.472953 3.107546 5.152070 37 H 3.830221 4.650611 7.094701 3.845661 5.928533 38 H 5.213122 4.582599 6.355710 0.972386 2.491091 39 H 6.453395 4.491303 4.493917 2.326342 3.858579 40 H 6.945158 2.570810 2.607633 5.835573 5.078159 41 H 8.347629 5.191295 2.596876 4.752234 5.402238 42 H 5.814314 3.127747 5.824836 4.845488 2.128443 43 H 2.453392 6.810723 11.099978 6.152576 6.675051 44 H 8.044174 6.173547 6.755975 4.637674 3.129481 45 H 4.442693 8.712096 12.664284 7.040844 8.069451 46 H 4.894767 7.377764 10.104000 3.874576 5.876852 47 H 6.784173 10.854079 14.514234 8.489847 9.715311 48 H 7.107572 9.835923 12.359842 6.139596 8.008467 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973444 2.255306 0.000000 9 N 7.611103 10.680527 12.748269 0.000000 10 C 3.200170 2.981598 4.423331 10.324812 0.000000 11 C 2.490238 4.472453 5.863311 10.042293 1.558598 12 C 3.541238 2.429310 3.603095 10.334475 1.548933 13 C 4.650009 3.362066 4.201283 11.772548 1.536012 14 C 3.032876 5.406398 6.925540 10.122325 2.553259 15 C 1.296654 4.929669 6.483989 8.868018 2.546136 16 C 5.507933 4.198658 4.377096 12.877842 2.574837 17 C 5.473217 3.653244 4.519145 12.161095 2.547703 18 C 1.378992 6.022151 7.793615 6.865181 4.407853 19 C 6.840792 5.094332 4.849016 14.176882 3.864532 20 C 6.812753 4.642368 4.977051 13.517869 3.841982 21 C 6.040689 2.199887 1.322737 12.280532 3.533175 22 C 2.313651 6.499049 7.976488 7.768108 4.789623 23 C 7.379223 5.254940 5.111227 14.443815 4.328870 24 C 2.457147 6.729935 8.657661 5.389703 5.510403 25 C 6.436826 1.322013 1.355127 11.784992 4.084808 26 C 3.735491 7.964095 9.807299 4.831774 6.813832 27 C 2.838214 6.450318 8.552922 4.833433 5.537763 28 C 4.872698 8.807819 10.731195 3.509084 7.905310 29 C 4.220969 7.461160 9.593829 3.510731 6.830969 30 C 5.068041 8.584776 10.634991 2.595290 7.914020 31 C 6.469444 9.714157 11.780091 1.159791 9.235016 32 H 3.327487 4.962620 5.977129 10.938245 2.141368 33 H 2.951507 2.718516 4.199877 9.345448 2.163476 34 H 3.976326 3.304518 3.917401 10.975227 2.197464 35 H 2.803760 5.331233 7.108109 9.337668 2.827459 36 H 4.066470 5.510928 6.830771 11.083742 2.770464 37 H 3.274999 6.411618 7.883261 10.192318 3.500292 38 H 3.764314 1.996872 4.087492 9.635989 1.934686 39 H 5.242353 3.554714 4.842249 11.456434 2.710671 40 H 7.576871 5.913973 5.370747 15.019898 4.726424 41 H 7.552460 5.229941 5.584489 13.925203 4.710794 42 H 6.364408 3.227649 2.151829 12.875932 3.923152 43 H 3.355993 7.346579 8.722845 7.733454 5.805888 44 H 7.160243 2.101066 2.149709 11.985192 4.924149 45 H 4.091062 8.422527 10.118461 5.633872 7.122916 46 H 2.466973 5.636437 7.806022 5.652138 4.732999 47 H 5.836147 9.788880 11.652477 3.490275 8.894223 48 H 4.853318 7.544963 9.732687 3.492902 7.143008 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078677 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491621 17 C 3.561988 3.642073 1.394810 3.622529 4.909162 18 C 3.672101 4.400834 5.887072 4.292270 2.217467 19 C 4.449645 4.387739 2.448794 4.871439 5.830568 20 C 4.739862 4.801622 2.438290 4.685704 6.164756 21 C 4.828277 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543232 6.178600 4.770858 2.436467 23 C 5.074367 5.076032 2.792961 5.197869 6.527207 24 C 4.939033 5.509501 7.016596 5.349856 3.585024 25 C 5.612302 3.474089 4.081518 6.530613 6.170598 26 C 6.159480 6.689270 8.322422 6.587499 4.722761 27 C 5.220294 5.693096 7.001647 5.434507 4.122911 28 C 7.352158 7.800765 9.418734 7.671485 5.972012 29 C 6.581480 6.962046 8.269274 6.702050 5.507724 30 C 7.534776 7.920672 9.396835 7.722599 6.301284 31 C 8.915411 9.243623 10.698155 9.036388 7.718567 32 H 1.093615 2.824081 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179841 2.621742 34 H 2.744585 1.089074 2.865166 4.224255 3.062787 35 H 2.166128 4.185472 3.545708 1.090457 2.752219 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726573 38 H 3.223503 2.422062 2.716989 3.776155 3.753192 39 H 3.745535 3.883471 2.129417 3.619033 4.932955 40 H 5.164522 5.067023 3.424223 5.655718 6.474243 41 H 5.619637 5.710783 3.422446 5.384829 7.020058 42 H 4.984792 2.864844 3.749559 6.270966 5.561883 43 H 4.950746 5.414067 7.177974 5.814500 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021540 45 H 6.339673 6.909312 8.604577 6.862894 4.847296 46 H 4.573977 5.045176 6.138855 4.715821 3.720030 47 H 8.288867 8.727496 10.410891 8.628937 6.866784 48 H 7.047607 7.361139 8.504318 7.054818 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154209 6.828293 4.223151 4.787215 22 C 6.651574 7.277221 1.367455 8.006416 8.546603 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895900 7.766031 1.475713 9.249706 9.138944 25 C 4.674011 4.182140 7.305883 5.286758 4.844219 26 C 9.120002 9.130666 2.510379 10.485509 10.497984 27 C 8.066281 7.523137 2.483067 9.373298 8.901623 28 C 10.307860 10.118176 3.780685 11.666214 11.498529 29 C 9.384184 8.687935 3.762728 10.673083 10.054911 30 C 10.427978 9.922276 4.269927 11.753248 11.299922 31 C 11.775247 11.141330 5.705402 13.085556 12.508588 32 H 2.753707 3.842849 4.310542 3.980997 4.812566 33 H 4.137417 4.473400 3.607837 5.461304 5.725707 34 H 2.924686 4.164683 4.682057 4.205565 5.163175 35 H 4.574984 3.832635 4.105473 5.597488 4.991543 36 H 3.392019 2.997358 5.355271 4.177794 3.849476 37 H 4.569210 4.624474 4.322819 5.536290 5.579579 38 H 3.998264 2.880395 4.907313 5.047641 4.194140 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400895 4.638285 7.077431 4.050055 5.152040 43 H 7.568301 8.314301 2.211831 8.912774 9.570699 44 H 5.558709 4.721634 8.034123 6.054351 5.274930 45 H 9.259398 9.532733 2.740655 10.625314 10.872732 46 H 7.287517 6.551007 2.670796 8.552478 7.921237 47 H 11.248273 11.153823 4.655688 12.614238 12.531881 48 H 9.708724 8.758034 4.630040 10.943852 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877835 0.000000 23 C 4.794293 8.840248 0.000000 24 C 7.829276 2.538728 9.780063 0.000000 25 C 2.089990 7.711104 5.337760 8.006626 0.000000 26 C 8.953612 3.033745 11.087593 1.400236 9.207943 27 C 7.896505 3.763314 9.716032 1.400044 7.711889 28 C 9.981767 4.413861 12.185017 2.421472 10.024102 29 C 9.042090 4.946630 10.945732 2.421408 8.664226 30 C 10.022860 5.209764 12.122489 2.794415 9.778717 31 C 11.253647 6.621349 13.393876 4.229914 10.857579 32 H 4.831870 4.222487 4.841599 5.693524 5.970050 33 H 3.241121 3.836216 6.112128 4.600699 3.883502 34 H 2.645704 4.504006 5.151888 5.938419 4.135604 35 H 6.340304 4.877270 5.742996 4.911787 6.511198 36 H 6.021306 5.792500 4.343428 6.409692 6.494504 37 H 6.910458 4.659524 5.958465 5.393174 7.551616 38 H 3.708023 5.652608 5.092814 5.579116 3.189906 39 H 4.607742 7.257090 3.370056 7.384760 4.200484 40 H 4.708905 8.511659 2.161045 9.969472 6.012568 41 H 5.595796 9.416789 2.143682 9.809144 5.324051 42 H 1.080353 6.922723 4.875027 8.198064 3.149385 43 H 7.616031 1.079835 9.810054 2.943346 8.514837 44 H 3.134033 8.550247 5.900666 8.599101 1.080329 45 H 9.170629 2.746972 11.342242 2.161771 9.649737 46 H 7.207759 4.023316 8.800279 2.145806 6.904816 47 H 10.882004 5.078147 13.181357 3.404476 10.986302 48 H 9.309529 5.884897 11.086389 3.404585 8.693390 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805345 6.145131 8.074215 7.523545 8.389465 33 H 5.741877 4.807043 6.813731 6.044059 6.944290 34 H 7.004629 6.341910 8.210366 7.650917 8.496069 35 H 6.206968 4.750933 7.156686 5.931166 7.039582 36 H 7.668277 6.413798 8.735306 7.651664 8.729690 37 H 6.494795 5.649367 7.607909 6.895973 7.784568 38 H 6.938060 5.164351 7.776977 6.238505 7.474537 39 H 8.777686 6.964127 9.657514 8.036336 9.329513 40 H 11.147371 10.200560 12.376790 11.527558 12.552408 41 H 11.190842 9.444741 12.118787 10.519542 11.815032 42 H 9.254250 8.431688 10.364994 9.635274 10.539061 43 H 2.931807 4.299623 4.260703 5.300772 5.285365 44 H 9.803820 8.154075 10.512537 8.987030 10.140348 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257916 3.317150 0.000000 34 H 9.859963 2.596391 1.778836 0.000000 35 H 8.288807 3.058564 4.272303 4.725597 0.000000 36 H 10.016828 2.494692 4.740903 4.534351 1.776170 37 H 9.103416 2.476313 4.895685 4.856778 1.774556 38 H 8.640476 4.034845 2.565182 3.477635 3.474083 39 H 10.479693 4.295669 4.508392 4.620576 3.509659 40 H 13.911381 4.513898 6.141294 4.680251 6.475775 41 H 12.960238 5.787042 6.573649 6.163899 5.544888 42 H 11.818335 4.753975 3.635545 2.542193 6.738444 43 H 6.625757 5.158463 4.667462 5.278385 5.935429 44 H 11.123752 6.907356 4.773286 5.187207 7.119067 45 H 4.584178 6.831609 6.000144 7.059265 6.641253 46 H 4.599205 5.581960 4.261028 5.806774 3.945545 47 H 2.674588 8.949790 7.729772 9.069318 8.158008 48 H 2.675619 8.054469 6.494041 8.154246 6.175028 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811595 0.000000 39 H 3.131719 4.675441 2.403591 0.000000 40 H 4.990398 6.194777 6.024043 4.948079 0.000000 41 H 4.508945 6.276566 4.742867 2.495743 4.297129 42 H 6.247711 7.042044 4.524318 5.262451 4.303727 43 H 6.831704 5.626770 6.640867 8.315173 9.350498 44 H 7.181758 8.308143 3.714361 4.576931 6.810721 45 H 7.950959 6.659775 7.492102 9.290214 11.199507 46 H 5.617934 5.090136 4.205271 5.936278 9.431956 47 H 9.705013 8.495779 8.823699 10.718793 13.287669 48 H 7.919639 7.341658 6.292786 8.001159 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459959 7.592929 0.000000 44 H 5.556158 4.165025 9.356905 0.000000 45 H 11.634942 9.349130 2.297771 10.327187 0.000000 46 H 8.420655 7.811942 4.764483 7.317445 4.293870 47 H 13.172280 11.218755 4.718802 11.484693 2.456189 48 H 10.454775 9.996513 6.316749 8.892942 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618386631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196946086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3342 2933. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000405 -0.000002699 -0.000001695 2 9 0.000000300 -0.000001812 -0.000000337 3 9 -0.000000223 0.000001481 0.000000084 4 8 -0.000000197 0.000001380 0.000000455 5 7 -0.000000063 -0.000000559 0.000002448 6 7 -0.000000039 -0.000000307 -0.000001213 7 7 0.000000116 0.000000416 0.000003025 8 7 0.000000182 -0.000000707 0.000004366 9 7 -0.000000285 0.000001623 -0.000000046 10 6 -0.000000022 0.000000141 0.000000035 11 6 0.000000059 -0.000000372 -0.000001454 12 6 0.000000136 -0.000001109 0.000001088 13 6 0.000000001 0.000000423 0.000000220 14 6 -0.000000174 0.000000956 -0.000002351 15 6 0.000000149 -0.000000985 -0.000001484 16 6 0.000000095 -0.000000509 -0.000000309 17 6 -0.000000288 0.000001813 0.000000219 18 6 0.000000287 -0.000001104 -0.000001214 19 6 -0.000000125 -0.000000204 -0.000000261 20 6 -0.000000263 0.000002166 0.000000311 21 6 0.000000085 -0.000001253 0.000003181 22 6 0.000000274 -0.000002459 -0.000001650 23 6 -0.000000108 0.000001086 0.000000203 24 6 0.000000081 -0.000000585 -0.000001037 25 6 -0.000000003 0.000000303 0.000004184 26 6 0.000000038 -0.000001330 -0.000001382 27 6 -0.000000117 0.000000709 -0.000000337 28 6 0.000000119 -0.000000700 -0.000001101 29 6 -0.000000240 0.000001330 -0.000000339 30 6 -0.000000160 0.000000516 -0.000000458 31 6 0.000000080 0.000001224 -0.000000373 32 1 0.000000122 -0.000001115 -0.000001714 33 1 0.000000170 -0.000001133 0.000001206 34 1 0.000000275 -0.000001964 0.000000781 35 1 -0.000000264 0.000001663 -0.000002094 36 1 -0.000000232 0.000001334 -0.000002445 37 1 -0.000000090 0.000000533 -0.000003456 38 1 -0.000000145 0.000001374 0.000001432 39 1 -0.000000350 0.000002603 0.000000487 40 1 0.000000163 -0.000000988 -0.000000349 41 1 -0.000000417 0.000003199 0.000000531 42 1 0.000000357 -0.000002280 0.000002745 43 1 0.000000444 -0.000003335 -0.000001681 44 1 -0.000000135 0.000001212 0.000004989 45 1 0.000000298 -0.000002289 -0.000001814 46 1 -0.000000181 0.000001291 -0.000000271 47 1 0.000000179 -0.000001284 -0.000001341 48 1 -0.000000296 0.000002305 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004989 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000052 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 144 162 163 211 221 DE= 3.64D-12 DEPred=-2.39D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00242 0.00278 0.00322 0.00482 0.00547 Eigenvalues --- 0.00802 0.01012 0.01154 0.01538 0.01711 Eigenvalues --- 0.01760 0.01835 0.01883 0.02066 0.02100 Eigenvalues --- 0.02140 0.02152 0.02184 0.02194 0.02197 Eigenvalues --- 0.02215 0.02222 0.02237 0.02262 0.02275 Eigenvalues --- 0.02282 0.02322 0.02341 0.02427 0.02495 Eigenvalues --- 0.02542 0.02801 0.02945 0.03981 0.04462 Eigenvalues --- 0.04993 0.05327 0.05583 0.05617 0.05672 Eigenvalues --- 0.05698 0.05878 0.06529 0.06848 0.07325 Eigenvalues --- 0.08072 0.08268 0.08653 0.09276 0.12483 Eigenvalues --- 0.13229 0.14626 0.15044 0.15485 0.15574 Eigenvalues --- 0.15906 0.15950 0.15991 0.16004 0.16021 Eigenvalues --- 0.16048 0.16066 0.16131 0.16383 0.16578 Eigenvalues --- 0.17563 0.19624 0.20932 0.21663 0.21855 Eigenvalues --- 0.22237 0.22702 0.22813 0.23277 0.23784 Eigenvalues --- 0.24238 0.24394 0.24465 0.24989 0.25094 Eigenvalues --- 0.25272 0.25513 0.25937 0.26682 0.27378 Eigenvalues --- 0.28316 0.29680 0.30411 0.31768 0.32398 Eigenvalues --- 0.32794 0.33735 0.33879 0.34386 0.34535 Eigenvalues --- 0.34677 0.34724 0.34842 0.35222 0.35380 Eigenvalues --- 0.35498 0.35530 0.35584 0.35632 0.35690 Eigenvalues --- 0.35729 0.36002 0.36104 0.36262 0.36991 Eigenvalues --- 0.37317 0.39981 0.41828 0.42201 0.42922 Eigenvalues --- 0.43295 0.43851 0.45102 0.45952 0.46489 Eigenvalues --- 0.46697 0.47261 0.47575 0.47838 0.48013 Eigenvalues --- 0.49494 0.49720 0.50673 0.51317 0.52135 Eigenvalues --- 0.53489 0.53838 0.55091 0.56259 0.62503 Eigenvalues --- 0.65161 0.68070 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.11804877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42442856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11389 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00001 0.00001 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 -0.00000 0.00000 0.00000 0.00000 -0.75215 D7 1.36227 -0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00000 0.00000 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0.02508 0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.422664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710311 2.595254 2 9 0 -3.549841 -0.978270 1.772314 3 9 0 -6.993175 -0.952011 -1.392063 4 8 0 -0.814879 0.230126 -1.271331 5 7 0 -2.110123 2.017346 0.699263 6 7 0 1.553255 -1.056710 0.251087 7 7 0 -1.842839 2.724450 -0.423152 8 7 0 -3.649954 3.570784 0.627781 9 7 0 8.624557 1.003969 -1.667037 10 6 0 -1.512284 -0.225089 -0.138758 11 6 0 -0.879970 -1.585510 0.283926 12 6 0 -1.358441 0.815105 0.998575 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816993 -2.562775 -0.894352 15 6 0 0.486863 -1.414889 0.895935 16 6 0 -3.943200 -0.794331 0.490839 17 6 0 -3.470589 -0.256762 -1.768122 18 6 0 2.655288 -0.987981 1.077172 19 6 0 -5.286949 -0.974767 0.214085 20 6 0 -4.810326 -0.427846 -2.099022 21 6 0 -3.193806 2.528142 1.301915 22 6 0 2.412471 -1.306119 2.384751 23 6 0 -5.696810 -0.783866 -1.096163 24 6 0 3.949638 -0.574728 0.501317 25 6 0 -2.793075 3.643555 -0.419517 26 6 0 5.148115 -0.723102 1.210047 27 6 0 3.983997 -0.018796 -0.783160 28 6 0 6.352231 -0.316801 0.657995 29 6 0 5.183037 0.388971 -1.346175 30 6 0 6.372931 0.242744 -0.624805 31 6 0 7.618209 0.663565 -1.201738 32 1 0 -1.533995 -2.002957 1.054629 33 1 0 -0.303038 1.077072 1.095232 34 1 0 -1.721748 0.427226 1.949174 35 1 0 -0.154811 -2.176413 -1.669811 36 1 0 -1.811689 -2.712794 -1.320766 37 1 0 -0.436238 -3.529546 -0.556762 38 1 0 -1.005264 1.178588 -1.369869 39 1 0 -2.756043 0.015014 -2.535246 40 1 0 -5.984593 -1.252117 0.993823 41 1 0 -5.164885 -0.289019 -3.112981 42 1 0 -3.601877 2.117684 2.214146 43 1 0 3.096824 -1.312761 3.220013 44 1 0 -2.862596 4.390574 -1.196846 45 1 0 5.149720 -1.170871 2.197687 46 1 0 3.056713 0.090656 -1.332922 47 1 0 7.276205 -0.436300 1.212128 48 1 0 5.202009 0.821203 -2.340186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603181 4.266616 6.291531 0.000000 5 N 5.071049 3.492556 6.085633 2.958893 0.000000 6 N 2.560267 5.325586 8.703584 3.095442 4.803230 7 N 5.961670 4.630774 6.401650 2.828031 1.353237 8 N 7.154700 4.691895 5.976000 4.775381 2.188460 9 N 9.349834 12.805248 15.742142 9.479366 11.039006 10 C 3.851526 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661398 2.935490 6.370877 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855183 14 C 3.922270 4.134032 6.402149 2.818229 5.018895 15 C 1.745966 4.153752 7.835826 3.016231 4.308511 16 C 5.231399 1.353049 3.587831 3.733784 3.362907 17 C 6.247529 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243952 9.959481 4.363636 5.646588 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937412 3.555694 5.814137 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.113001 5.860047 23 C 7.493170 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617116 11.111813 5.146911 6.593841 25 C 7.096609 5.170888 6.301263 4.036130 2.088695 26 C 4.708262 8.719844 12.419110 6.528643 7.775151 27 C 4.968187 8.013099 11.033584 4.830061 6.594070 28 C 6.082093 9.986505 13.516882 7.442372 8.778462 29 C 6.286816 9.373232 12.249918 6.000486 7.747619 30 C 6.761083 10.280975 13.441314 7.216839 8.767244 31 C 8.192487 11.673301 14.701662 8.444507 10.004348 32 H 2.777005 2.372486 6.073998 3.303616 4.076892 33 H 3.338424 3.901871 7.420361 2.565135 2.075203 34 H 3.336905 2.312709 6.391722 3.351554 2.059514 35 H 4.386456 4.980964 6.952663 2.527036 5.198401 36 H 4.789860 3.949290 5.472956 3.107548 5.152069 37 H 3.830233 4.650605 7.094705 3.845662 5.928533 38 H 5.213112 4.582600 6.355709 0.972386 2.491091 39 H 6.453393 4.491303 4.493917 2.326343 3.858574 40 H 6.945155 2.570809 2.607633 5.835573 5.078157 41 H 8.347629 5.191295 2.596876 4.752235 5.402231 42 H 5.814300 3.127755 5.824832 4.845490 2.128443 43 H 2.453391 6.810717 11.099976 6.152568 6.675035 44 H 8.044160 6.173549 6.755961 4.637674 3.129481 45 H 4.442691 8.712083 12.664285 7.040833 8.069407 46 H 4.894771 7.377780 10.104004 3.874593 5.876913 47 H 6.784171 10.854068 14.514233 8.489837 9.715274 48 H 7.107574 9.835936 12.359844 6.139607 8.008514 6 7 8 9 10 6 N 0.000000 7 N 5.126911 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611105 10.680528 12.748269 0.000000 10 C 3.200172 2.981598 4.423332 10.324813 0.000000 11 C 2.490239 4.472453 5.863312 10.042295 1.558599 12 C 3.541243 2.429310 3.603095 10.334477 1.548933 13 C 4.650010 3.362064 4.201283 11.772549 1.536012 14 C 3.032876 5.406398 6.925540 10.122330 2.553259 15 C 1.296654 4.929669 6.483989 8.868019 2.546136 16 C 5.507934 4.198657 4.377097 12.877843 2.574836 17 C 5.473219 3.653237 4.519140 12.161095 2.547703 18 C 1.378992 6.022148 7.793611 6.865182 4.407851 19 C 6.840794 5.094328 4.849014 14.176883 3.864532 20 C 6.812756 4.642359 4.977044 13.517869 3.841982 21 C 6.040694 2.199888 1.322736 12.280533 3.533176 22 C 2.313651 6.499036 7.976474 7.768109 4.789617 23 C 7.379225 5.254933 5.111220 14.443815 4.328870 24 C 2.457148 6.729933 8.657659 5.389704 5.510403 25 C 6.436830 1.322013 1.355127 11.784992 4.084808 26 C 3.735494 7.964068 9.807268 4.831774 6.813825 27 C 2.838211 6.450350 8.552956 4.833434 5.537772 28 C 4.872701 8.807795 10.731167 3.509084 7.905304 29 C 4.220967 7.461190 9.593861 3.510731 6.830977 30 C 5.068042 8.584777 10.634992 2.595290 7.914021 31 C 6.469445 9.714158 11.780092 1.159790 9.235017 32 H 3.327487 4.962620 5.977129 10.938247 2.141369 33 H 2.951512 2.718516 4.199876 9.345449 2.163476 34 H 3.976331 3.304517 3.917400 10.975229 2.197464 35 H 2.803761 5.331234 7.108110 9.337673 2.827459 36 H 4.066470 5.510926 6.830770 11.083747 2.770463 37 H 3.274999 6.411618 7.883261 10.192325 3.500292 38 H 3.764315 1.996871 4.087493 9.635987 1.934687 39 H 5.242355 3.554705 4.842243 11.456434 2.710672 40 H 7.576872 5.913970 5.370745 15.019899 4.726423 41 H 7.552463 5.229930 5.584478 13.925203 4.710794 42 H 6.364413 3.227649 2.151829 12.875932 3.923153 43 H 3.355993 7.346563 8.722826 7.733455 5.805880 44 H 7.160248 2.101066 2.149709 11.985193 4.924148 45 H 4.091069 8.422482 10.118407 5.633872 7.122905 46 H 2.466966 5.636502 7.806089 5.652138 4.733018 47 H 5.836152 9.788842 11.652430 3.490276 8.894214 48 H 4.853315 7.545015 9.732743 3.492902 7.143021 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869160 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849587 4.491621 17 C 3.561991 3.642070 1.394810 3.622533 4.909164 18 C 3.672101 4.400831 5.887071 4.292274 2.217468 19 C 4.449646 4.387737 2.448794 4.871438 5.830569 20 C 4.739866 4.801619 2.438290 4.685708 6.164758 21 C 4.828279 2.528849 3.454657 6.032434 5.409218 22 C 3.915571 4.543221 6.178595 4.770864 2.436467 23 C 5.074370 5.076029 2.792961 5.197871 6.527209 24 C 4.939033 5.509501 7.016595 5.349859 3.585025 25 C 5.612302 3.474088 4.081516 6.530613 6.170597 26 C 6.159485 6.689250 8.322417 6.587519 4.722764 27 C 5.220291 5.693120 7.001652 5.434491 4.122909 28 C 7.352162 7.800748 9.418729 7.671503 5.972014 29 C 6.581478 6.962067 8.269279 6.702037 5.507723 30 C 7.534777 7.920674 9.396835 7.722603 6.301285 31 C 8.915413 9.243624 10.698155 9.036392 7.718568 32 H 1.093615 2.824081 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621743 34 H 2.744586 1.089074 2.865166 4.224255 3.062788 35 H 2.166128 4.185473 3.545707 1.090457 2.752220 36 H 2.171153 4.246274 2.708451 1.092591 3.446979 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776156 3.753190 39 H 3.745538 3.883468 2.129417 3.619039 4.932957 40 H 5.164522 5.067022 3.424223 5.655716 6.474244 41 H 5.619641 5.710779 3.422446 5.384835 7.020061 42 H 4.984794 2.864844 3.749562 6.270967 5.561884 43 H 4.950746 5.414054 7.177968 5.814507 3.496235 44 H 6.468159 4.457167 4.879806 7.254313 7.021540 45 H 6.339682 6.909279 8.604570 6.862927 4.847302 46 H 4.573970 5.045224 6.138867 4.715786 3.720026 47 H 8.288873 8.727469 10.410885 8.628963 6.866787 48 H 7.047602 7.361173 8.504327 7.054795 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154205 6.828289 4.223150 4.787210 22 C 6.651570 7.277218 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766030 1.475713 9.249707 9.138944 25 C 4.674010 4.182132 7.305879 5.286753 4.844208 26 C 9.119997 9.130664 2.510379 10.485506 10.497983 27 C 8.066287 7.523140 2.483068 9.373304 8.901625 28 C 10.307856 10.118174 3.780685 11.666212 11.498529 29 C 9.384190 8.687937 3.762728 10.673088 10.054913 30 C 10.427979 9.922276 4.269927 11.753249 11.299922 31 C 11.775248 11.141330 5.705403 13.085557 12.508588 32 H 2.753708 3.842853 4.310542 3.980999 4.812571 33 H 4.137417 4.473398 3.607833 5.461303 5.725704 34 H 2.924687 4.164682 4.682055 4.205565 5.163173 35 H 4.574981 3.832637 4.105478 5.597487 4.991545 36 H 3.392014 2.997361 5.355275 4.177792 3.849480 37 H 4.569207 4.624478 4.322826 5.536289 5.579583 38 H 3.998264 2.880393 4.907308 5.047641 4.194138 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400899 4.638284 7.077427 4.050057 5.152037 43 H 7.568295 8.314297 2.211832 8.912771 9.570696 44 H 5.558707 4.721625 8.034118 6.054346 5.274917 45 H 9.259390 9.532731 2.740655 10.625309 10.872732 46 H 7.287530 6.551013 2.670796 8.552488 7.921241 47 H 11.248266 11.153820 4.655688 12.614233 12.531880 48 H 9.708734 8.758038 4.630041 10.943859 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829275 2.538728 9.780063 0.000000 25 C 2.089990 7.711090 5.337750 8.006624 0.000000 26 C 8.953584 3.033741 11.087592 1.400236 9.207913 27 C 7.896537 3.763318 9.716035 1.400044 7.711924 28 C 9.981741 4.413859 12.185016 2.421472 10.024075 29 C 9.042120 4.946633 10.945735 2.421408 8.664259 30 C 10.022861 5.209765 12.122489 2.794416 9.778718 31 C 11.253648 6.621350 13.393877 4.229915 10.857580 32 H 4.831871 4.222487 4.841603 5.693524 5.970049 33 H 3.241121 3.836202 6.112125 4.600699 3.883502 34 H 2.645704 4.503996 5.151887 5.938419 4.135603 35 H 6.340306 4.877277 5.742997 4.911792 6.511198 36 H 6.021305 5.792506 4.343430 6.409696 6.494501 37 H 6.910459 4.659536 5.958467 5.393180 7.551616 38 H 3.708024 5.652597 5.092813 5.579113 3.189907 39 H 4.607738 7.257087 3.370056 7.384759 4.200475 40 H 4.708904 8.511656 2.161045 9.969472 6.012564 41 H 5.595789 9.416787 2.143682 9.809144 5.324037 42 H 1.080353 6.922710 4.875025 8.198063 3.149384 43 H 7.616013 1.079835 9.810051 2.943347 8.514820 44 H 3.134032 8.550233 5.900655 8.599100 1.080329 45 H 9.170580 2.746965 11.342241 2.161771 9.649687 46 H 7.207821 4.023322 8.800284 2.145806 6.904884 47 H 10.881962 5.078143 13.181355 3.404476 10.986259 48 H 9.309579 5.884901 11.086393 3.404585 8.693447 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145128 8.074218 7.523543 8.389466 33 H 5.741852 4.807073 6.813712 6.044085 6.944292 34 H 7.004611 6.341933 8.210351 7.650938 8.496071 35 H 6.206990 4.750915 7.156706 5.931152 7.039586 36 H 7.668296 6.413784 8.735323 7.651652 8.729694 37 H 6.494824 5.649345 7.607936 6.895956 7.784574 38 H 6.938044 5.164366 7.776963 6.238519 7.474535 39 H 8.777685 6.964129 9.657513 8.036338 9.329513 40 H 11.147367 10.200566 12.376786 11.527564 12.552409 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254222 8.431718 10.364969 9.635302 10.539062 43 H 2.931800 4.299630 4.260698 5.300778 5.285367 44 H 9.803790 8.154111 10.512510 8.987065 10.140349 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257918 3.317149 0.000000 34 H 9.859965 2.596392 1.778836 0.000000 35 H 8.288813 3.058564 4.272306 4.725599 0.000000 36 H 10.016833 2.494692 4.740903 4.534350 1.776170 37 H 9.103422 2.476313 4.895687 4.856778 1.774556 38 H 8.640474 4.034845 2.565180 3.477635 3.474085 39 H 10.479693 4.295674 4.508389 4.620575 3.509663 40 H 13.911383 4.513900 6.141293 4.680250 6.475773 41 H 12.960238 5.787048 6.573646 6.163896 5.544892 42 H 11.818335 4.753977 3.635544 2.542192 6.738446 43 H 6.625758 5.158462 4.667446 5.278372 5.935436 44 H 11.123754 6.907356 4.773286 5.187206 7.119067 45 H 4.584178 6.831617 6.000102 7.059231 6.641288 46 H 4.599205 5.581954 4.261088 5.806817 3.945502 47 H 2.674588 8.949795 7.729739 9.069292 8.158037 48 H 2.675619 8.054465 6.494083 8.154278 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131725 4.675446 2.403588 0.000000 40 H 4.990394 6.194775 6.024043 4.948079 0.000000 41 H 4.508952 6.276573 4.742864 2.495743 4.297129 42 H 6.247711 7.042045 4.524319 5.262450 4.303729 43 H 6.831710 5.626783 6.640855 8.315169 9.350494 44 H 7.181755 8.308142 3.714361 4.576920 6.810717 45 H 7.950990 6.659824 7.492078 9.290213 11.199501 46 H 5.617901 5.090088 4.205308 5.936282 9.431967 47 H 9.705039 8.495818 8.823678 10.718792 13.287663 48 H 7.919616 7.341625 6.292811 8.001162 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050908 0.000000 43 H 10.459956 7.592912 0.000000 44 H 5.556141 4.165025 9.356888 0.000000 45 H 11.634944 9.349081 2.297752 10.327136 0.000000 46 H 8.420655 7.812000 4.764494 7.317515 4.293871 47 H 13.172280 11.218713 4.718793 11.484648 2.456187 48 H 10.454774 9.996560 6.316757 8.893003 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621080359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7199639773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000002697 -0.000001698 2 9 0.000000255 -0.000001820 -0.000000401 3 9 -0.000000130 0.000001450 0.000000104 4 8 -0.000000243 0.000001243 0.000000473 5 7 0.000000223 -0.000000880 0.000002489 6 7 0.000000022 -0.000000265 -0.000001187 7 7 -0.000000192 0.000000384 0.000003188 8 7 0.000000061 -0.000000679 0.000004155 9 7 -0.000000188 0.000001615 -0.000000105 10 6 0.000000044 0.000000153 0.000000026 11 6 0.000000026 -0.000000328 -0.000001400 12 6 0.000000136 -0.000001009 0.000001158 13 6 -0.000000051 0.000000478 0.000000154 14 6 -0.000000114 0.000000915 -0.000002377 15 6 0.000000098 -0.000000934 -0.000001511 16 6 0.000000048 -0.000000471 -0.000000226 17 6 -0.000000283 0.000001785 0.000000280 18 6 0.000000186 -0.000001157 -0.000001270 19 6 0.000000074 -0.000000217 -0.000000143 20 6 -0.000000232 0.000002170 0.000000329 21 6 0.000000246 -0.000001250 0.000003128 22 6 0.000000303 -0.000002485 -0.000001617 23 6 -0.000000269 0.000001127 0.000000075 24 6 0.000000030 -0.000000575 -0.000001070 25 6 0.000000032 0.000000616 0.000004172 26 6 0.000000138 -0.000001271 -0.000001357 27 6 -0.000000079 0.000000704 -0.000000460 28 6 0.000000135 -0.000000757 -0.000001118 29 6 -0.000000215 0.000001329 -0.000000228 30 6 -0.000000107 0.000000554 -0.000000534 31 6 -0.000000162 0.000001173 -0.000000263 32 1 0.000000107 -0.000001073 -0.000001747 33 1 0.000000160 -0.000001140 0.000001243 34 1 0.000000287 -0.000002034 0.000000778 35 1 -0.000000236 0.000001692 -0.000002120 36 1 -0.000000193 0.000001334 -0.000002424 37 1 -0.000000092 0.000000551 -0.000003447 38 1 -0.000000164 0.000001371 0.000001440 39 1 -0.000000351 0.000002584 0.000000486 40 1 0.000000125 -0.000001000 -0.000000363 41 1 -0.000000434 0.000003189 0.000000518 42 1 0.000000339 -0.000002315 0.000002761 43 1 0.000000429 -0.000003340 -0.000001662 44 1 -0.000000136 0.000001220 0.000004965 45 1 0.000000317 -0.000002304 -0.000001826 46 1 -0.000000188 0.000001343 -0.000000214 47 1 0.000000172 -0.000001326 -0.000001383 48 1 -0.000000309 0.000002347 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004965 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000030 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 162 163 211 222 DE= -1.59D-11 DEPred=-1.42D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00262 0.00278 0.00319 0.00479 0.00544 Eigenvalues --- 0.00794 0.01015 0.01152 0.01536 0.01743 Eigenvalues --- 0.01761 0.01833 0.01886 0.02067 0.02100 Eigenvalues --- 0.02140 0.02152 0.02183 0.02194 0.02197 Eigenvalues --- 0.02214 0.02221 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02320 0.02361 0.02428 0.02493 Eigenvalues --- 0.02539 0.02797 0.02979 0.03979 0.04492 Eigenvalues --- 0.05000 0.05326 0.05583 0.05617 0.05672 Eigenvalues --- 0.05698 0.05878 0.06538 0.06851 0.07309 Eigenvalues --- 0.08105 0.08268 0.08644 0.09277 0.12489 Eigenvalues --- 0.13244 0.14638 0.15041 0.15496 0.15591 Eigenvalues --- 0.15912 0.15959 0.15992 0.16003 0.16020 Eigenvalues --- 0.16048 0.16065 0.16134 0.16407 0.16598 Eigenvalues --- 0.17576 0.19647 0.21010 0.21654 0.21856 Eigenvalues --- 0.22282 0.22723 0.22810 0.23293 0.23780 Eigenvalues --- 0.24244 0.24392 0.24474 0.24992 0.25109 Eigenvalues --- 0.25271 0.25515 0.25936 0.26705 0.27383 Eigenvalues --- 0.28326 0.29705 0.30416 0.31770 0.32396 Eigenvalues --- 0.32822 0.33736 0.33875 0.34389 0.34535 Eigenvalues --- 0.34681 0.34723 0.34848 0.35228 0.35381 Eigenvalues --- 0.35499 0.35534 0.35585 0.35637 0.35691 Eigenvalues --- 0.35731 0.36003 0.36108 0.36253 0.37019 Eigenvalues --- 0.37312 0.39976 0.41845 0.42198 0.42905 Eigenvalues --- 0.43285 0.43857 0.45100 0.45956 0.46496 Eigenvalues --- 0.46702 0.47260 0.47560 0.47840 0.48010 Eigenvalues --- 0.49485 0.49721 0.50738 0.51313 0.52138 Eigenvalues --- 0.53488 0.53861 0.55089 0.56257 0.62483 Eigenvalues --- 0.65155 0.68224 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.42564452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62364701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.263716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710337 2.595252 2 9 0 -3.549837 -0.978258 1.772321 3 9 0 -6.993180 -0.952006 -1.392047 4 8 0 -0.814880 0.230110 -1.271339 5 7 0 -2.110109 2.017348 0.699247 6 7 0 1.553250 -1.056712 0.251090 7 7 0 -1.842821 2.724444 -0.423172 8 7 0 -3.649933 3.570793 0.627756 9 7 0 8.624543 1.004007 -1.667025 10 6 0 -1.512283 -0.225095 -0.138761 11 6 0 -0.879973 -1.585517 0.283929 12 6 0 -1.358433 0.815104 0.998565 13 6 0 -2.998291 -0.432518 -0.467527 14 6 0 -0.817000 -2.562787 -0.894345 15 6 0 0.486861 -1.414899 0.895937 16 6 0 -3.943199 -0.794325 0.490846 17 6 0 -3.470592 -0.256770 -1.768119 18 6 0 2.655285 -0.987990 1.077174 19 6 0 -5.286949 -0.974758 0.214097 20 6 0 -4.810330 -0.427853 -2.099015 21 6 0 -3.193789 2.528152 1.301896 22 6 0 2.412472 -1.306142 2.384750 23 6 0 -5.696813 -0.783863 -1.096151 24 6 0 3.949633 -0.574728 0.501320 25 6 0 -2.793053 3.643554 -0.419542 26 6 0 5.148115 -0.723129 1.210037 27 6 0 3.983985 -0.018759 -0.783141 28 6 0 6.352229 -0.316819 0.657987 29 6 0 5.183022 0.389019 -1.346154 30 6 0 6.372921 0.242764 -0.624798 31 6 0 7.618197 0.663596 -1.201728 32 1 0 -1.533999 -2.002957 1.054635 33 1 0 -0.303028 1.077067 1.095219 34 1 0 -1.721740 0.427233 1.949168 35 1 0 -0.154818 -2.176431 -1.669806 36 1 0 -1.811697 -2.712806 -1.320757 37 1 0 -0.436248 -3.529558 -0.556750 38 1 0 -1.005258 1.178573 -1.369881 39 1 0 -2.756047 0.014998 -2.535247 40 1 0 -5.984593 -1.252102 0.993838 41 1 0 -5.164892 -0.289031 -3.112974 42 1 0 -3.601862 2.117700 2.214129 43 1 0 3.096826 -1.312790 3.220010 44 1 0 -2.862571 4.390569 -1.196875 45 1 0 5.149725 -1.170929 2.197662 46 1 0 3.056697 0.090714 -1.332892 47 1 0 7.276206 -0.436339 1.212109 48 1 0 5.201989 0.821280 -2.340152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603192 4.266615 6.291531 0.000000 5 N 5.071067 3.492558 6.085635 2.958892 0.000000 6 N 2.560267 5.325579 8.703581 3.095439 4.803216 7 N 5.961687 4.630777 6.401656 2.828029 1.353237 8 N 7.154720 4.691898 5.976004 4.775379 2.188460 9 N 9.349833 12.805234 15.742137 9.479356 11.038970 10 C 3.851535 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116448 6.370363 2.391568 3.829668 12 C 3.661415 2.935490 6.370878 2.406269 1.449137 13 C 5.012196 2.370433 4.133248 2.419189 2.855184 14 C 3.922262 4.134034 6.402149 2.818227 5.018895 15 C 1.745966 4.153749 7.835825 3.016234 4.308510 16 C 5.231402 1.353050 3.587831 3.733784 3.362909 17 C 6.247534 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243947 9.959479 4.363637 5.646581 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593525 21 C 5.937432 3.555697 5.814138 4.190673 1.341071 22 C 1.716224 6.002642 10.141789 5.113009 5.860055 23 C 7.493172 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617108 11.111811 5.146909 6.593823 25 C 7.096627 5.170892 6.301270 4.036127 2.088695 26 C 4.708263 8.719840 12.419108 6.528644 7.775148 27 C 4.968185 8.013083 11.033579 4.830050 6.594027 28 C 6.082093 9.986499 13.516880 7.442371 8.778451 29 C 6.286815 9.373215 12.249912 6.000473 7.747572 30 C 6.761083 10.280963 13.441309 7.216832 8.767214 31 C 8.192487 11.673287 14.701657 8.444498 10.004314 32 H 2.777004 2.372485 6.073994 3.303616 4.076893 33 H 3.338443 3.901871 7.420361 2.565136 2.075202 34 H 3.336922 2.312708 6.391721 3.351554 2.059515 35 H 4.386450 4.980965 6.952665 2.527034 5.198399 36 H 4.789853 3.949294 5.472958 3.107546 5.152070 37 H 3.830219 4.650606 7.094706 3.845661 5.928533 38 H 5.213124 4.582601 6.355711 0.972386 2.491090 39 H 6.453398 4.491303 4.493917 2.326342 3.858574 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347631 5.191295 2.596876 4.752234 5.402232 42 H 5.814319 3.127756 5.824830 4.845488 2.128442 43 H 2.453392 6.810716 11.099976 6.152577 6.675046 44 H 8.044178 6.173553 6.755970 4.637671 3.129481 45 H 4.442693 8.712085 12.664284 7.040838 8.069420 46 H 4.894768 7.377759 10.103998 3.874574 5.876852 47 H 6.784172 10.854065 14.514231 8.489838 9.715272 48 H 7.107572 9.835915 12.359838 6.139589 8.008452 6 7 8 9 10 6 N 0.000000 7 N 5.126897 0.000000 8 N 6.973434 2.255307 0.000000 9 N 7.611105 10.680486 12.748222 0.000000 10 C 3.200166 2.981598 4.423331 10.324801 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541230 2.429310 3.603095 10.334450 1.548933 13 C 4.650006 3.362066 4.201283 11.772539 1.536012 14 C 3.032882 5.406397 6.925540 10.122341 2.553259 15 C 1.296654 4.929668 6.483988 8.868019 2.546136 16 C 5.507929 4.198661 4.377100 12.877832 2.574836 17 C 5.473217 3.653240 4.519139 12.161089 2.547703 18 C 1.378992 6.022140 7.793604 6.865182 4.407849 19 C 6.840790 5.094333 4.849018 14.176874 3.864532 20 C 6.812754 4.642363 4.977044 13.517865 3.841982 21 C 6.040681 2.199888 1.322737 12.280492 3.533175 22 C 2.313651 6.499044 7.976482 7.768108 4.789621 23 C 7.379223 5.254938 5.111223 14.443809 4.328870 24 C 2.457148 6.729915 8.657640 5.389704 5.510397 25 C 6.436816 1.322013 1.355127 11.784945 4.084808 26 C 3.735493 7.964064 9.807265 4.831774 6.813823 27 C 2.838213 6.450303 8.552907 4.833434 5.537758 28 C 4.872700 8.807783 10.731155 3.509084 7.905300 29 C 4.220968 7.461138 9.593805 3.510732 6.830962 30 C 5.068041 8.584743 10.634955 2.595290 7.914011 31 C 6.469445 9.714119 11.780049 1.159790 9.235006 32 H 3.327488 4.962621 5.977131 10.938247 2.141369 33 H 2.951496 2.718516 4.199877 9.345419 2.163476 34 H 3.976320 3.304518 3.917401 10.975204 2.197464 35 H 2.803767 5.331231 7.108108 9.337686 2.827459 36 H 4.066475 5.510927 6.830771 11.083758 2.770464 37 H 3.275008 6.411617 7.883261 10.192343 3.500292 38 H 3.764307 1.996869 4.087490 9.635966 1.934687 39 H 5.242355 3.554706 4.842240 11.456430 2.710672 40 H 7.576868 5.913975 5.370751 15.019889 4.726423 41 H 7.552463 5.229935 5.584478 13.925201 4.710794 42 H 6.364401 3.227649 2.151829 12.875894 3.923152 43 H 3.355993 7.346574 8.722839 7.733454 5.805886 44 H 7.160233 2.101066 2.149709 11.985142 4.924148 45 H 4.091066 8.422494 10.118424 5.633872 7.122908 46 H 2.466969 5.636435 7.806021 5.652138 4.732997 47 H 5.836150 9.788838 11.652428 3.490275 8.894212 48 H 4.853317 7.544945 9.732668 3.492902 7.143002 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849589 4.491619 17 C 3.561991 3.642071 1.394810 3.622533 4.909164 18 C 3.672101 4.400825 5.887069 4.292276 2.217468 19 C 4.449645 4.387738 2.448794 4.871440 5.830567 20 C 4.739865 4.801619 2.438290 4.685708 6.164757 21 C 4.828279 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543227 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527208 24 C 4.939033 5.509487 7.016591 5.349865 3.585025 25 C 5.612301 3.474089 4.081518 6.530612 6.170597 26 C 6.159483 6.689248 8.322416 6.587515 4.722763 27 C 5.220293 5.693086 7.001642 5.434510 4.122910 28 C 7.352160 7.800740 9.418726 7.671503 5.972013 29 C 6.581479 6.962032 8.269268 6.702056 5.507724 30 C 7.534777 7.920651 9.396827 7.722612 6.301284 31 C 8.915413 9.243599 10.698147 9.036403 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621742 34 H 2.744586 1.089074 2.865165 4.224256 3.062787 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422060 2.716990 3.776155 3.753191 39 H 3.745538 3.883468 2.129417 3.619039 4.932959 40 H 5.164521 5.067023 3.424223 5.655718 6.474241 41 H 5.619640 5.710779 3.422446 5.384835 7.020061 42 H 4.984794 2.864843 3.749559 6.270967 5.561883 43 H 4.950746 5.414063 7.177971 5.814503 3.496235 44 H 6.468158 4.457167 4.879809 7.254312 7.021539 45 H 6.339678 6.909289 8.604572 6.862914 4.847300 46 H 4.573973 5.045176 6.138852 4.715816 3.720027 47 H 8.288871 8.727468 10.410883 8.628958 6.866786 48 H 7.047605 7.361128 8.504313 7.054821 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154204 6.828282 4.223152 4.787209 22 C 6.651570 7.277221 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766029 1.475713 9.249702 9.138943 25 C 4.674014 4.182135 7.305871 5.286759 4.844212 26 C 9.119994 9.130663 2.510379 10.485503 10.497983 27 C 8.066275 7.523135 2.483067 9.373294 8.901622 28 C 10.307851 10.118173 3.780685 11.666207 11.498527 29 C 9.384178 8.687931 3.762728 10.673077 10.054908 30 C 10.427970 9.922272 4.269927 11.753241 11.299919 31 C 11.775238 11.141325 5.705403 13.085548 12.508585 32 H 2.753706 3.842851 4.310542 3.980996 4.812568 33 H 4.137417 4.473398 3.607825 5.461304 5.725704 34 H 2.924686 4.164681 4.682049 4.205564 5.163172 35 H 4.574983 3.832639 4.105480 5.597489 4.991547 36 H 3.392017 2.997362 5.355277 4.177794 3.849481 37 H 4.569208 4.624478 4.322829 5.536290 5.579584 38 H 3.998265 2.880395 4.907306 5.047643 4.194141 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638281 7.077420 4.050056 5.152034 43 H 7.568296 8.314301 2.211831 8.912770 9.570698 44 H 5.558712 4.721628 8.034111 6.054353 5.274923 45 H 9.259391 9.532732 2.740655 10.625309 10.872732 46 H 7.287514 6.551005 2.670796 8.552475 7.921236 47 H 11.248264 11.153819 4.655688 12.614230 12.531879 48 H 9.708718 8.758030 4.630040 10.943846 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794289 8.840246 0.000000 24 C 7.829257 2.538728 9.780060 0.000000 25 C 2.089990 7.711098 5.337757 8.006604 0.000000 26 C 8.953582 3.033743 11.087590 1.400236 9.207909 27 C 7.896492 3.763315 9.716029 1.400044 7.711873 28 C 9.981731 4.413860 12.185013 2.421472 10.024062 29 C 9.042070 4.946631 10.945729 2.421408 8.664202 30 C 10.022829 5.209764 12.122484 2.794416 9.778680 31 C 11.253611 6.621349 13.393871 4.229915 10.857537 32 H 4.831873 4.222487 4.841600 5.693525 5.970050 33 H 3.241121 3.836211 6.112126 4.600681 3.883502 34 H 2.645704 4.504001 5.151886 5.938406 4.135604 35 H 6.340305 4.877274 5.742999 4.911798 6.511196 36 H 6.021306 5.792502 4.343432 6.409701 6.494502 37 H 6.910460 4.659528 5.958468 5.393189 7.551615 38 H 3.708022 5.652604 5.092816 5.579104 3.189904 39 H 4.607736 7.257091 3.370056 7.384759 4.200475 40 H 4.708907 8.511654 2.161045 9.969466 6.012571 41 H 5.595788 9.416789 2.143682 9.809144 5.324041 42 H 1.080353 6.922718 4.875023 8.198047 3.149385 43 H 7.616025 1.079835 9.810051 2.943346 8.514832 44 H 3.134033 8.550241 5.900663 8.599079 1.080329 45 H 9.170596 2.746969 11.342240 2.161771 9.649701 46 H 7.207759 4.023319 8.800277 2.145806 6.904814 47 H 10.881961 5.078145 13.181353 3.404476 10.986255 48 H 9.309512 5.884898 11.086384 3.404585 8.693370 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389467 33 H 5.741850 4.807031 6.813702 6.044043 6.944265 34 H 7.004609 6.341902 8.210343 7.650905 8.496050 35 H 6.206986 4.750938 7.156706 5.931174 7.039597 36 H 7.668292 6.413801 8.735323 7.651670 8.729703 37 H 6.494820 5.649374 7.607936 6.895984 7.784589 38 H 6.938043 5.164341 7.776957 6.238491 7.474518 39 H 8.777685 6.964126 9.657512 8.036334 9.329510 40 H 11.147364 10.200555 12.376781 11.527552 12.552400 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254221 8.431676 10.364960 9.635255 10.539032 43 H 2.931804 4.299626 4.260700 5.300775 5.285365 44 H 9.803785 8.154059 10.512495 8.987004 10.140309 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257889 3.317150 0.000000 34 H 9.859941 2.596394 1.778836 0.000000 35 H 8.288825 3.058563 4.272303 4.725598 0.000000 36 H 10.016843 2.494692 4.740902 4.534351 1.776170 37 H 9.103440 2.476313 4.895686 4.856779 1.774556 38 H 8.640455 4.034845 2.565180 3.477634 3.474083 39 H 10.479690 4.295672 4.508390 4.620574 3.509665 40 H 13.911373 4.513896 6.141293 4.680249 6.475774 41 H 12.960236 5.787045 6.573647 6.163895 5.544894 42 H 11.818301 4.753978 3.635545 2.542193 6.738444 43 H 6.625757 5.158462 4.667457 5.278380 5.935433 44 H 11.123707 6.907356 4.773285 5.187207 7.119064 45 H 4.584178 6.831614 6.000115 7.059242 6.641274 46 H 4.599205 5.581956 4.261028 5.806773 3.945540 47 H 2.674588 8.949794 7.729738 9.069291 8.158031 48 H 2.675619 8.054467 6.494029 8.154236 6.175032 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131725 4.675447 2.403590 0.000000 40 H 4.990398 6.194777 6.024045 4.948079 0.000000 41 H 4.508952 6.276573 4.742867 2.495743 4.297129 42 H 6.247712 7.042046 4.524316 5.262445 4.303729 43 H 6.831706 5.626774 6.640864 8.315175 9.350492 44 H 7.181756 8.308141 3.714358 4.576921 6.810725 45 H 7.950978 6.659806 7.492085 9.290215 11.199501 46 H 5.617929 5.090131 4.205268 5.936277 9.431953 47 H 9.705034 8.495811 8.823676 10.718792 13.287659 48 H 7.919641 7.341664 6.292774 8.001156 11.855548 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459959 7.592924 0.000000 44 H 5.556147 4.165025 9.356900 0.000000 45 H 11.634944 9.349098 2.297762 10.327150 0.000000 46 H 8.420654 7.811942 4.764488 7.317443 4.293870 47 H 13.172280 11.218713 4.718797 11.484644 2.456188 48 H 10.454772 9.996498 6.316752 8.892920 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624595075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203154477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2334 2226. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000313 -0.000002650 -0.000001847 2 9 0.000000223 -0.000001813 -0.000000412 3 9 -0.000000216 0.000001437 0.000000093 4 8 -0.000000153 0.000001219 0.000000458 5 7 -0.000000073 -0.000000674 0.000002577 6 7 -0.000000137 -0.000000376 -0.000001224 7 7 0.000000024 0.000000360 0.000003196 8 7 0.000000048 -0.000000715 0.000004408 9 7 -0.000000261 0.000001596 -0.000000051 10 6 -0.000000051 0.000000108 0.000000133 11 6 0.000000048 -0.000000253 -0.000001354 12 6 0.000000185 -0.000001030 0.000001123 13 6 -0.000000127 0.000000480 -0.000000055 14 6 -0.000000131 0.000000870 -0.000002462 15 6 0.000000207 -0.000000892 -0.000001401 16 6 0.000000111 -0.000000475 -0.000000218 17 6 -0.000000178 0.000001798 0.000000443 18 6 0.000000068 -0.000001133 -0.000001377 19 6 0.000000069 -0.000000219 -0.000000110 20 6 -0.000000281 0.000002160 0.000000322 21 6 0.000000372 -0.000001452 0.000003048 22 6 0.000000313 -0.000002513 -0.000001384 23 6 -0.000000161 0.000001149 0.000000053 24 6 0.000000168 -0.000000545 -0.000000995 25 6 -0.000000025 0.000000502 0.000004097 26 6 0.000000269 -0.000001286 -0.000001306 27 6 -0.000000112 0.000000785 -0.000000626 28 6 0.000000023 -0.000000755 -0.000001047 29 6 -0.000000121 0.000001285 -0.000000213 30 6 -0.000000079 0.000000604 -0.000000611 31 6 -0.000000155 0.000001154 -0.000000306 32 1 0.000000160 -0.000001075 -0.000001762 33 1 0.000000135 -0.000001147 0.000001253 34 1 0.000000298 -0.000001991 0.000000716 35 1 -0.000000248 0.000001676 -0.000002102 36 1 -0.000000166 0.000001340 -0.000002414 37 1 -0.000000103 0.000000550 -0.000003455 38 1 -0.000000184 0.000001396 0.000001424 39 1 -0.000000368 0.000002583 0.000000506 40 1 0.000000121 -0.000001011 -0.000000354 41 1 -0.000000449 0.000003200 0.000000498 42 1 0.000000342 -0.000002195 0.000002661 43 1 0.000000470 -0.000003329 -0.000001662 44 1 -0.000000131 0.000001259 0.000004948 45 1 0.000000289 -0.000002266 -0.000001818 46 1 -0.000000199 0.000001279 -0.000000248 47 1 0.000000177 -0.000001283 -0.000001341 48 1 -0.000000322 0.000002290 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001365 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 0.000000062 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 162 163 211 223 DE= 1.46D-11 DEPred=-5.26D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00115 0.00279 0.00324 0.00484 0.00550 Eigenvalues --- 0.00808 0.01014 0.01160 0.01538 0.01722 Eigenvalues --- 0.01769 0.01850 0.01884 0.02060 0.02099 Eigenvalues --- 0.02142 0.02152 0.02184 0.02195 0.02196 Eigenvalues --- 0.02215 0.02221 0.02237 0.02263 0.02275 Eigenvalues --- 0.02282 0.02322 0.02344 0.02427 0.02494 Eigenvalues --- 0.02543 0.02802 0.02972 0.03980 0.04449 Eigenvalues --- 0.05006 0.05328 0.05584 0.05619 0.05673 Eigenvalues --- 0.05702 0.05877 0.06546 0.06890 0.07333 Eigenvalues --- 0.08143 0.08271 0.08667 0.09277 0.12497 Eigenvalues --- 0.13264 0.14651 0.15039 0.15507 0.15614 Eigenvalues --- 0.15917 0.15967 0.15992 0.16003 0.16021 Eigenvalues --- 0.16050 0.16065 0.16140 0.16451 0.16592 Eigenvalues --- 0.17594 0.19631 0.21206 0.21653 0.21845 Eigenvalues --- 0.22294 0.22779 0.22811 0.23287 0.23797 Eigenvalues --- 0.24249 0.24447 0.24499 0.24991 0.25100 Eigenvalues --- 0.25268 0.25511 0.25942 0.26740 0.27393 Eigenvalues --- 0.28360 0.29730 0.30438 0.31768 0.32403 Eigenvalues --- 0.32835 0.33740 0.33962 0.34396 0.34536 Eigenvalues --- 0.34688 0.34732 0.34867 0.35241 0.35387 Eigenvalues --- 0.35500 0.35541 0.35587 0.35644 0.35695 Eigenvalues --- 0.35730 0.36024 0.36113 0.36291 0.37252 Eigenvalues --- 0.37338 0.39986 0.41888 0.42209 0.42912 Eigenvalues --- 0.43294 0.43906 0.45185 0.45971 0.46514 Eigenvalues --- 0.46711 0.47264 0.47581 0.47848 0.48050 Eigenvalues --- 0.49626 0.49701 0.50925 0.51328 0.52341 Eigenvalues --- 0.53481 0.53922 0.55131 0.56298 0.62506 Eigenvalues --- 0.65156 0.68623 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.92411854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25383 0.74617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 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0.00000 0.00000 3.14062 D97 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.049487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710318 2.595254 2 9 0 -3.549840 -0.978269 1.772315 3 9 0 -6.993176 -0.952011 -1.392060 4 8 0 -0.814880 0.230123 -1.271332 5 7 0 -2.110120 2.017347 0.699259 6 7 0 1.553253 -1.056709 0.251089 7 7 0 -1.842832 2.724449 -0.423156 8 7 0 -3.649949 3.570787 0.627773 9 7 0 8.624553 1.003977 -1.667037 10 6 0 -1.512284 -0.225090 -0.138758 11 6 0 -0.879971 -1.585512 0.283927 12 6 0 -1.358440 0.815105 0.998573 13 6 0 -2.998291 -0.432516 -0.467529 14 6 0 -0.816994 -2.562777 -0.894350 15 6 0 0.486863 -1.414891 0.895936 16 6 0 -3.943200 -0.794331 0.490841 17 6 0 -3.470590 -0.256763 -1.768121 18 6 0 2.655287 -0.987983 1.077174 19 6 0 -5.286949 -0.974767 0.214087 20 6 0 -4.810327 -0.427848 -2.099021 21 6 0 -3.193803 2.528145 1.301909 22 6 0 2.412471 -1.306125 2.384752 23 6 0 -5.696811 -0.783866 -1.096160 24 6 0 3.949637 -0.574727 0.501318 25 6 0 -2.793068 3.643556 -0.419523 26 6 0 5.148115 -0.723108 1.210045 27 6 0 3.983993 -0.018786 -0.783155 28 6 0 6.352231 -0.316806 0.657992 29 6 0 5.183032 0.388983 -1.346170 30 6 0 6.372928 0.242749 -0.624804 31 6 0 7.618205 0.663572 -1.201737 32 1 0 -1.533996 -2.002957 1.054631 33 1 0 -0.303036 1.077070 1.095230 34 1 0 -1.721748 0.427227 1.949173 35 1 0 -0.154812 -2.176416 -1.669809 36 1 0 -1.811689 -2.712797 -1.320764 37 1 0 -0.436239 -3.529548 -0.556758 38 1 0 -1.005261 1.178584 -1.369871 39 1 0 -2.756044 0.015011 -2.535246 40 1 0 -5.984593 -1.252116 0.993825 41 1 0 -5.164886 -0.289021 -3.112980 42 1 0 -3.601876 2.117687 2.214139 43 1 0 3.096824 -1.312769 3.220013 44 1 0 -2.862586 4.390575 -1.196853 45 1 0 5.149722 -1.170885 2.197681 46 1 0 3.056708 0.090672 -1.332913 47 1 0 7.276205 -0.436310 1.212122 48 1 0 5.202003 0.821222 -2.340178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603184 4.266616 6.291531 0.000000 5 N 5.071054 3.492558 6.085634 2.958893 0.000000 6 N 2.560267 5.325584 8.703583 3.095441 4.803226 7 N 5.961674 4.630776 6.401654 2.828030 1.353237 8 N 7.154706 4.691898 5.976002 4.775380 2.188460 9 N 9.349834 12.805244 15.742139 9.479362 11.038997 10 C 3.851529 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661403 2.935490 6.370877 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855184 14 C 3.922268 4.134032 6.402149 2.818228 5.018895 15 C 1.745966 4.153751 7.835826 3.016232 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362908 17 C 6.247531 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243951 9.959480 4.363636 5.646586 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937418 3.555697 5.814137 4.190674 1.341071 22 C 1.716224 6.002643 10.141790 5.113003 5.860050 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617114 11.111812 5.146910 6.593836 25 C 7.096614 5.170892 6.301268 4.036129 2.088695 26 C 4.708263 8.719844 12.419110 6.528643 7.775150 27 C 4.968186 8.013094 11.033581 4.830057 6.594058 28 C 6.082093 9.986504 13.516881 7.442371 8.778459 29 C 6.286816 9.373227 12.249915 6.000482 7.747607 30 C 6.761083 10.280972 13.441312 7.216837 8.767236 31 C 8.192488 11.673297 14.701660 8.444504 10.004339 32 H 2.777005 2.372485 6.073996 3.303616 4.076892 33 H 3.338428 3.901871 7.420361 2.565136 2.075202 34 H 3.336910 2.312708 6.391721 3.351554 2.059514 35 H 4.386454 4.980963 6.952664 2.527035 5.198400 36 H 4.789858 3.949291 5.472957 3.107547 5.152069 37 H 3.830229 4.650605 7.094706 3.845661 5.928533 38 H 5.213115 4.582601 6.355710 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326343 3.858573 40 H 6.945155 2.570809 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402231 42 H 5.814307 3.127756 5.824829 4.845488 2.128442 43 H 2.453391 6.810717 11.099976 6.152570 6.675038 44 H 8.044165 6.173553 6.755968 4.637673 3.129481 45 H 4.442692 8.712084 12.664285 7.040834 8.069411 46 H 4.894769 7.377774 10.104002 3.874587 5.876896 47 H 6.784172 10.854068 14.514233 8.489837 9.715274 48 H 7.107574 9.835930 12.359841 6.139601 8.008497 6 7 8 9 10 6 N 0.000000 7 N 5.126906 0.000000 8 N 6.973444 2.255307 0.000000 9 N 7.611104 10.680516 12.748257 0.000000 10 C 3.200170 2.981598 4.423332 10.324810 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541239 2.429310 3.603095 10.334471 1.548933 13 C 4.650009 3.362066 4.201283 11.772545 1.536012 14 C 3.032877 5.406398 6.925540 10.122331 2.553259 15 C 1.296654 4.929668 6.483989 8.868018 2.546136 16 C 5.507933 4.198660 4.377099 12.877840 2.574836 17 C 5.473219 3.653239 4.519139 12.161092 2.547703 18 C 1.378992 6.022144 7.793609 6.865182 4.407850 19 C 6.840793 5.094332 4.849017 14.176880 3.864532 20 C 6.812755 4.642361 4.977043 13.517866 3.841982 21 C 6.040690 2.199888 1.322737 12.280523 3.533175 22 C 2.313651 6.499037 7.976477 7.768109 4.789618 23 C 7.379224 5.254936 5.111222 14.443813 4.328870 24 C 2.457148 6.729927 8.657654 5.389704 5.510401 25 C 6.436825 1.322013 1.355127 11.784979 4.084808 26 C 3.735494 7.964065 9.807267 4.831774 6.813824 27 C 2.838211 6.450336 8.552942 4.833434 5.537768 28 C 4.872701 8.807791 10.731164 3.509084 7.905303 29 C 4.220967 7.461175 9.593845 3.510731 6.830973 30 C 5.068041 8.584766 10.634982 2.595290 7.914018 31 C 6.469445 9.714146 11.780081 1.159790 9.235014 32 H 3.327487 4.962621 5.977130 10.938246 2.141369 33 H 2.951508 2.718516 4.199877 9.345443 2.163476 34 H 3.976329 3.304518 3.917400 10.975224 2.197464 35 H 2.803762 5.331233 7.108109 9.337674 2.827459 36 H 4.066471 5.510927 6.830770 11.083748 2.770464 37 H 3.275001 6.411618 7.883261 10.192326 3.500292 38 H 3.764312 1.996871 4.087491 9.635980 1.934687 39 H 5.242355 3.554706 4.842240 11.456431 2.710672 40 H 7.576871 5.913974 5.370750 15.019896 4.726423 41 H 7.552463 5.229933 5.584477 13.925201 4.710794 42 H 6.364410 3.227649 2.151829 12.875925 3.923152 43 H 3.355993 7.346565 8.722830 7.733456 5.805882 44 H 7.160242 2.101066 2.149709 11.985177 4.924149 45 H 4.091069 8.422484 10.118412 5.633872 7.122906 46 H 2.466966 5.636482 7.806070 5.652138 4.733011 47 H 5.836151 9.788840 11.652430 3.490276 8.894213 48 H 4.853315 7.544995 9.732722 3.492902 7.143015 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400830 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871438 5.830568 20 C 4.739866 4.801619 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454656 6.032434 5.409218 22 C 3.915571 4.543223 6.178596 4.770862 2.436467 23 C 5.074369 5.076030 2.792961 5.197871 6.527209 24 C 4.939033 5.509498 7.016594 5.349859 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159484 6.689250 8.322417 6.587517 4.722764 27 C 5.220291 5.693112 7.001649 5.434494 4.122909 28 C 7.352161 7.800747 9.418728 7.671501 5.972014 29 C 6.581478 6.962058 8.269276 6.702040 5.507723 30 C 7.534777 7.920668 9.396832 7.722603 6.301284 31 C 8.915412 9.243619 10.698153 9.036393 7.718568 32 H 1.093615 2.824081 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062788 35 H 2.166128 4.185473 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776156 3.753189 39 H 3.745539 3.883468 2.129417 3.619040 4.932958 40 H 5.164521 5.067023 3.424223 5.655716 6.474243 41 H 5.619641 5.710779 3.422446 5.384835 7.020061 42 H 4.984794 2.864843 3.749560 6.270967 5.561884 43 H 4.950746 5.414057 7.177969 5.814505 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021539 45 H 6.339681 6.909282 8.604571 6.862923 4.847302 46 H 4.573970 5.045211 6.138862 4.715792 3.720026 47 H 8.288873 8.727470 10.410884 8.628960 6.866787 48 H 7.047602 7.361162 8.504322 7.054799 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627316 6.793876 0.000000 19 C 1.383767 2.782775 7.989005 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154204 6.828288 4.223151 4.787208 22 C 6.651571 7.277219 1.367456 8.006413 8.546601 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895898 7.766030 1.475713 9.249705 9.138944 25 C 4.674014 4.182134 7.305876 5.286758 4.844210 26 C 9.119996 9.130664 2.510379 10.485505 10.497983 27 C 8.066283 7.523138 2.483068 9.373300 8.901623 28 C 10.307855 10.118173 3.780686 11.666211 11.498528 29 C 9.384186 8.687934 3.762728 10.673084 10.054910 30 C 10.427976 9.922274 4.269927 11.753247 11.299920 31 C 11.775245 11.141328 5.705403 13.085554 12.508586 32 H 2.753707 3.842853 4.310542 3.980998 4.812570 33 H 4.137417 4.473398 3.607832 5.461303 5.725704 34 H 2.924686 4.164681 4.682055 4.205564 5.163172 35 H 4.574981 3.832638 4.105478 5.597487 4.991546 36 H 3.392015 2.997363 5.355275 4.177792 3.849481 37 H 4.569207 4.624479 4.322826 5.536289 5.579584 38 H 3.998265 2.880394 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638281 7.077427 4.050055 5.152033 43 H 7.568296 8.314298 2.211832 8.912771 9.570697 44 H 5.558712 4.721627 8.034115 6.054352 5.274921 45 H 9.259391 9.532732 2.740656 10.625309 10.872732 46 H 7.287525 6.551010 2.670796 8.552484 7.921238 47 H 11.248266 11.153819 4.655689 12.614232 12.531879 48 H 9.708729 8.758034 4.630041 10.943855 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829271 2.538728 9.780062 0.000000 25 C 2.089990 7.711092 5.337755 8.006618 0.000000 26 C 8.953584 3.033742 11.087591 1.400236 9.207911 27 C 7.896525 3.763317 9.716032 1.400044 7.711909 28 C 9.981740 4.413860 12.185015 2.421472 10.024070 29 C 9.042107 4.946633 10.945732 2.421408 8.664242 30 C 10.022853 5.209765 12.122487 2.794416 9.778706 31 C 11.253639 6.621350 13.393874 4.229915 10.857567 32 H 4.831872 4.222487 4.841602 5.693524 5.970050 33 H 3.241121 3.836205 6.112126 4.600695 3.883502 34 H 2.645704 4.503999 5.151886 5.938417 4.135604 35 H 6.340305 4.877275 5.742997 4.911792 6.511197 36 H 6.021306 5.792504 4.343431 6.409696 6.494503 37 H 6.910459 4.659533 5.958468 5.393181 7.551616 38 H 3.708023 5.652598 5.092815 5.579110 3.189905 39 H 4.607736 7.257088 3.370056 7.384759 4.200475 40 H 4.708906 8.511656 2.161045 9.969470 6.012570 41 H 5.595787 9.416788 2.143682 9.809144 5.324039 42 H 1.080353 6.922714 4.875023 8.198060 3.149385 43 H 7.616018 1.079835 9.810051 2.943347 8.514823 44 H 3.134032 8.550234 5.900661 8.599092 1.080329 45 H 9.170585 2.746967 11.342241 2.161771 9.649689 46 H 7.207804 4.023321 8.800281 2.145806 6.904863 47 H 10.881963 5.078144 13.181354 3.404476 10.986256 48 H 9.309561 5.884900 11.086389 3.404585 8.693425 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741852 4.807063 6.813710 6.044075 6.944286 34 H 7.004612 6.341926 8.210351 7.650930 8.496067 35 H 6.206988 4.750919 7.156704 5.931155 7.039587 36 H 7.668294 6.413786 8.735321 7.651655 8.729695 37 H 6.494822 5.649350 7.607934 6.895961 7.784575 38 H 6.938043 5.164358 7.776960 6.238510 7.474529 39 H 8.777685 6.964127 9.657512 8.036335 9.329511 40 H 11.147367 10.200563 12.376785 11.527560 12.552406 41 H 11.190842 9.444739 12.118786 10.519540 11.815030 42 H 9.254224 8.431708 10.364969 9.635291 10.539056 43 H 2.931802 4.299629 4.260700 5.300778 5.285367 44 H 9.803786 8.154094 10.512503 8.987046 10.140336 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257912 3.317149 0.000000 34 H 9.859960 2.596392 1.778836 0.000000 35 H 8.288813 3.058564 4.272305 4.725599 0.000000 36 H 10.016833 2.494692 4.740903 4.534350 1.776170 37 H 9.103424 2.476313 4.895686 4.856779 1.774556 38 H 8.640468 4.034845 2.565180 3.477635 3.474084 39 H 10.479691 4.295674 4.508389 4.620574 3.509664 40 H 13.911380 4.513898 6.141293 4.680249 6.475772 41 H 12.960236 5.787047 6.573646 6.163895 5.544893 42 H 11.818328 4.753977 3.635545 2.542193 6.738444 43 H 6.625759 5.158462 4.667449 5.278376 5.935435 44 H 11.123738 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831617 6.000106 7.059236 6.641284 46 H 4.599205 5.581954 4.261073 5.806806 3.945510 47 H 2.674588 8.949795 7.729740 9.069294 8.158034 48 H 2.675619 8.054464 6.494070 8.154268 6.175006 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131727 4.675448 2.403589 0.000000 40 H 4.990395 6.194775 6.024044 4.948079 0.000000 41 H 4.508953 6.276574 4.742866 2.495743 4.297129 42 H 6.247711 7.042045 4.524317 5.262446 4.303729 43 H 6.831708 5.626780 6.640857 8.315171 9.350494 44 H 7.181757 8.308142 3.714360 4.576920 6.810723 45 H 7.950987 6.659819 7.492079 9.290214 11.199502 46 H 5.617907 5.090097 4.205296 5.936279 9.431962 47 H 9.705036 8.495814 8.823676 10.718791 13.287662 48 H 7.919620 7.341632 6.292800 8.001158 11.855557 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459957 7.592917 0.000000 44 H 5.556145 4.165025 9.356890 0.000000 45 H 11.634944 9.349088 2.297756 10.327137 0.000000 46 H 8.420654 7.811985 4.764492 7.317494 4.293871 47 H 13.172280 11.218716 4.718795 11.484644 2.456188 48 H 10.454771 9.996545 6.316756 8.892978 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621786498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200345933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2740 1886. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 814 242. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000372 -0.000002754 -0.000001680 2 9 0.000000248 -0.000001800 -0.000000399 3 9 -0.000000160 0.000001458 0.000000108 4 8 -0.000000171 0.000001251 0.000000426 5 7 0.000000280 -0.000000788 0.000002344 6 7 0.000000229 -0.000000185 -0.000001193 7 7 -0.000000132 0.000000474 0.000003068 8 7 0.000000174 -0.000000590 0.000004177 9 7 -0.000000213 0.000001660 -0.000000076 10 6 0.000000040 0.000000161 0.000000030 11 6 -0.000000006 -0.000000310 -0.000001456 12 6 0.000000147 -0.000001043 0.000001140 13 6 -0.000000018 0.000000477 0.000000087 14 6 -0.000000136 0.000000884 -0.000002414 15 6 0.000000077 -0.000000946 -0.000001388 16 6 0.000000007 -0.000000521 -0.000000079 17 6 -0.000000305 0.000001793 0.000000211 18 6 0.000000138 -0.000001157 -0.000001257 19 6 -0.000000001 -0.000000180 -0.000000203 20 6 -0.000000288 0.000002141 0.000000352 21 6 0.000000079 -0.000001215 0.000003171 22 6 0.000000348 -0.000002468 -0.000001707 23 6 -0.000000162 0.000001140 0.000000072 24 6 0.000000011 -0.000000582 -0.000001042 25 6 -0.000000022 0.000000337 0.000004282 26 6 0.000000081 -0.000001365 -0.000001415 27 6 -0.000000126 0.000000754 -0.000000377 28 6 0.000000119 -0.000000817 -0.000001080 29 6 -0.000000262 0.000001395 -0.000000225 30 6 -0.000000060 0.000000588 -0.000000534 31 6 -0.000000123 0.000001138 -0.000000304 32 1 0.000000109 -0.000001095 -0.000001712 33 1 0.000000182 -0.000001141 0.000001237 34 1 0.000000262 -0.000002030 0.000000805 35 1 -0.000000232 0.000001694 -0.000002113 36 1 -0.000000208 0.000001342 -0.000002421 37 1 -0.000000095 0.000000543 -0.000003440 38 1 -0.000000190 0.000001389 0.000001457 39 1 -0.000000333 0.000002565 0.000000491 40 1 0.000000136 -0.000000982 -0.000000349 41 1 -0.000000420 0.000003183 0.000000527 42 1 0.000000315 -0.000002293 0.000002827 43 1 0.000000411 -0.000003353 -0.000001702 44 1 -0.000000132 0.000001201 0.000004986 45 1 0.000000323 -0.000002360 -0.000001854 46 1 -0.000000166 0.000001366 -0.000000217 47 1 0.000000189 -0.000001359 -0.000001383 48 1 -0.000000315 0.000002404 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001371 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 0.000000100 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 144 162 163 211 224 DE= -7.59D-11 DEPred=-2.05D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00268 0.00287 0.00476 0.00533 0.00662 Eigenvalues --- 0.00773 0.01025 0.01162 0.01533 0.01750 Eigenvalues --- 0.01771 0.01846 0.01896 0.02079 0.02103 Eigenvalues --- 0.02140 0.02151 0.02181 0.02193 0.02199 Eigenvalues --- 0.02214 0.02220 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02314 0.02379 0.02465 0.02510 Eigenvalues --- 0.02536 0.02790 0.03003 0.03981 0.04611 Eigenvalues --- 0.05005 0.05327 0.05590 0.05620 0.05672 Eigenvalues --- 0.05716 0.05893 0.06547 0.06896 0.07331 Eigenvalues --- 0.08117 0.08266 0.08638 0.09279 0.12492 Eigenvalues --- 0.13259 0.14671 0.15024 0.15503 0.15631 Eigenvalues --- 0.15916 0.15971 0.15992 0.16003 0.16021 Eigenvalues --- 0.16047 0.16065 0.16145 0.16461 0.16644 Eigenvalues --- 0.17596 0.19795 0.20740 0.21729 0.21891 Eigenvalues --- 0.22307 0.22713 0.22853 0.23310 0.23769 Eigenvalues --- 0.24260 0.24321 0.24475 0.24994 0.25128 Eigenvalues --- 0.25283 0.25522 0.25949 0.26664 0.27396 Eigenvalues --- 0.28363 0.29763 0.30401 0.31769 0.32417 Eigenvalues --- 0.32842 0.33742 0.33811 0.34411 0.34535 Eigenvalues --- 0.34679 0.34719 0.34857 0.35235 0.35385 Eigenvalues --- 0.35499 0.35540 0.35587 0.35654 0.35697 Eigenvalues --- 0.35741 0.35990 0.36124 0.36225 0.37221 Eigenvalues --- 0.37320 0.39958 0.41902 0.42194 0.42938 Eigenvalues --- 0.43259 0.43896 0.45057 0.45970 0.46479 Eigenvalues --- 0.46711 0.47261 0.47560 0.47836 0.47998 Eigenvalues --- 0.49465 0.49725 0.50980 0.51326 0.52079 Eigenvalues --- 0.53489 0.53846 0.55053 0.56258 0.62463 Eigenvalues --- 0.65252 0.68649 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.75697199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67973064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87535 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11206 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10008 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00001 0.00001 -0.75214 D7 1.36227 0.00000 0.00000 0.00001 0.00001 1.36228 D8 3.03667 -0.00000 0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00001 0.00001 -1.03000 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-0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 0.00001 0.00001 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-8.584527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757863 -1.710434 2.595234 2 9 0 -3.549819 -0.978209 1.772342 3 9 0 -6.993198 -0.951971 -1.391988 4 8 0 -0.814883 0.230063 -1.271371 5 7 0 -2.110059 2.017350 0.699202 6 7 0 1.553238 -1.056731 0.251087 7 7 0 -1.842781 2.724417 -0.423237 8 7 0 -3.649861 3.570816 0.627704 9 7 0 8.624504 1.004160 -1.666959 10 6 0 -1.512277 -0.225115 -0.138777 11 6 0 -0.879985 -1.585542 0.283927 12 6 0 -1.358396 0.815101 0.998531 13 6 0 -2.998291 -0.432522 -0.467522 14 6 0 -0.817036 -2.562827 -0.894335 15 6 0 0.486853 -1.414941 0.895928 16 6 0 -3.943194 -0.794297 0.490868 17 6 0 -3.470605 -0.256794 -1.768113 18 6 0 2.655278 -0.988034 1.077168 19 6 0 -5.286950 -0.974717 0.214138 20 6 0 -4.810348 -0.427864 -2.098989 21 6 0 -3.193721 2.528184 1.301860 22 6 0 2.412472 -1.306230 2.384734 23 6 0 -5.696826 -0.783843 -1.096108 24 6 0 3.949620 -0.574740 0.501324 25 6 0 -2.792998 3.643542 -0.419611 26 6 0 5.148107 -0.723175 1.210023 27 6 0 3.983959 -0.018699 -0.783106 28 6 0 6.352216 -0.316824 0.657987 29 6 0 5.182990 0.389119 -1.346104 30 6 0 6.372895 0.242833 -0.624764 31 6 0 7.618164 0.663711 -1.201676 32 1 0 -1.534016 -2.002962 1.054640 33 1 0 -0.302986 1.077049 1.095163 34 1 0 -1.721694 0.427251 1.949145 35 1 0 -0.154856 -2.176489 -1.669807 36 1 0 -1.811738 -2.712838 -1.320737 37 1 0 -0.436293 -3.529599 -0.556732 38 1 0 -1.005245 1.178527 -1.369924 39 1 0 -2.756065 0.014951 -2.535253 40 1 0 -5.984588 -1.252034 0.993893 41 1 0 -5.164919 -0.289057 -3.112947 42 1 0 -3.601783 2.117754 2.214108 43 1 0 3.096831 -1.312902 3.219990 44 1 0 -2.862519 4.390541 -1.196959 45 1 0 5.149728 -1.171030 2.197623 46 1 0 3.056666 0.090801 -1.332843 47 1 0 7.276197 -0.436370 1.212096 48 1 0 5.201947 0.821438 -2.340078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749408 4.676594 0.000000 4 O 4.603226 4.266613 6.291528 0.000000 5 N 5.071123 3.492552 6.085637 2.958891 0.000000 6 N 2.560268 5.325558 8.703576 3.095434 4.803179 7 N 5.961746 4.630766 6.401649 2.828022 1.353237 8 N 7.154775 4.691890 5.976007 4.775376 2.188460 9 N 9.349832 12.805183 15.742130 9.479332 11.038846 10 C 3.851561 2.893286 5.669158 1.405814 2.467428 11 C 2.835540 3.116447 6.370359 2.391570 3.829669 12 C 3.661467 2.935486 6.370880 2.406268 1.449138 13 C 5.012208 2.370432 4.133248 2.419187 2.855184 14 C 3.922240 4.134040 6.402147 2.818225 5.018893 15 C 1.745967 4.153740 7.835819 3.016246 4.308512 16 C 5.231405 1.353050 3.587831 3.733782 3.362907 17 C 6.247543 3.614075 3.610181 2.745294 3.620836 18 C 2.535069 6.243925 9.959474 4.363647 5.646560 19 C 6.538399 2.333589 2.343382 4.863910 4.390944 20 C 7.394978 4.108409 2.353587 4.132985 4.593529 21 C 5.937483 3.555693 5.814148 4.190673 1.341070 22 C 1.716224 6.002627 10.141783 5.113034 5.860076 23 C 7.493169 3.588235 1.340296 4.989197 4.892312 24 C 3.982659 7.617077 11.111804 5.146906 6.593770 25 C 7.096687 5.170882 6.301265 4.036121 2.088695 26 C 4.708263 8.719814 12.419102 6.528647 7.775114 27 C 4.968183 8.013039 11.033572 4.830028 6.593921 28 C 6.082093 9.986466 13.516873 7.442366 8.778392 29 C 6.286813 9.373166 12.249905 6.000447 7.747450 30 C 6.761081 10.280919 13.441303 7.216814 8.767115 31 C 8.192486 11.673240 14.701651 8.444477 10.004199 32 H 2.776997 2.372483 6.073980 3.303616 4.076895 33 H 3.338514 3.901870 7.420362 2.565133 2.075203 34 H 3.336964 2.312708 6.391727 3.351554 2.059515 35 H 4.386438 4.980968 6.952665 2.527029 5.198395 36 H 4.789832 3.949304 5.472957 3.107543 5.152070 37 H 3.830178 4.650615 7.094703 3.845659 5.928533 38 H 5.213168 4.582598 6.355713 0.972386 2.491088 39 H 6.453413 4.491302 4.493917 2.326340 3.858578 40 H 6.945147 2.570810 2.607635 5.835570 5.078158 41 H 8.347633 5.191294 2.596875 4.752231 5.402236 42 H 5.814361 3.127754 5.824846 4.845488 2.128441 43 H 2.453391 6.810702 11.099968 6.152607 6.675078 44 H 8.044239 6.173541 6.755958 4.637664 3.129482 45 H 4.442694 8.712069 12.664278 7.040850 8.069420 46 H 4.894766 7.377710 10.103991 3.874540 5.876721 47 H 6.784172 10.854035 14.514225 8.489836 9.715226 48 H 7.107570 9.835859 12.359830 6.139552 8.008299 6 7 8 9 10 6 N 0.000000 7 N 5.126864 0.000000 8 N 6.973397 2.255306 0.000000 9 N 7.611108 10.680364 12.748067 0.000000 10 C 3.200150 2.981592 4.423330 10.324765 0.000000 11 C 2.490240 4.472449 5.863311 10.042302 1.558599 12 C 3.541191 2.429309 3.603094 10.334353 1.548933 13 C 4.649995 3.362058 4.201283 11.772513 1.536011 14 C 3.032906 5.406388 6.925537 10.122402 2.553258 15 C 1.296654 4.929673 6.483989 8.868021 2.546138 16 C 5.507915 4.198651 4.377097 12.877798 2.574836 17 C 5.473213 3.653234 4.519144 12.161081 2.547703 18 C 1.378993 6.022129 7.793581 6.865182 4.407843 19 C 6.840780 5.094325 4.849017 14.176849 3.864533 20 C 6.812750 4.642358 4.977050 13.517862 3.841981 21 C 6.040642 2.199888 1.322737 12.280349 3.533177 22 C 2.313651 6.499076 7.976504 7.768105 4.789631 23 C 7.379216 5.254932 5.111227 14.443798 4.328870 24 C 2.457149 6.729871 8.657581 5.389705 5.510379 25 C 6.436783 1.322012 1.355128 11.784802 4.084804 26 C 3.735492 7.964040 9.807226 4.831774 6.813812 27 C 2.838216 6.450201 8.552790 4.833435 5.537723 28 C 4.872701 8.807733 10.731085 3.509084 7.905282 29 C 4.220971 7.461015 9.593662 3.510733 6.830923 30 C 5.068044 8.584649 10.634838 2.595291 7.913980 31 C 6.469449 9.714008 11.779910 1.159790 9.234972 32 H 3.327490 4.962618 5.977129 10.938255 2.141368 33 H 2.951448 2.718516 4.199876 9.345304 2.163474 34 H 3.976278 3.304517 3.917402 10.975101 2.197466 35 H 2.803797 5.331220 7.108103 9.337756 2.827456 36 H 4.066496 5.510918 6.830770 11.083821 2.770465 37 H 3.275040 6.411610 7.883260 10.192430 3.500292 38 H 3.764291 1.996862 4.087487 9.635906 1.934687 39 H 5.242355 3.554702 4.842245 11.456431 2.710672 40 H 7.576855 5.913965 5.370747 15.019857 4.726423 41 H 7.552462 5.229930 5.584486 13.925210 4.710793 42 H 6.364357 3.227649 2.151831 12.875747 3.923154 43 H 3.355993 7.346619 8.722872 7.733448 5.805899 44 H 7.160204 2.101066 2.149710 11.984998 4.924143 45 H 4.091064 8.422505 10.118424 5.633872 7.122908 46 H 2.466974 5.636302 7.805879 5.652139 4.732952 47 H 5.836150 9.788802 11.652372 3.490275 8.894198 48 H 4.853321 7.544786 9.732487 3.492903 7.142954 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526133 2.528859 0.000000 14 C 1.532106 3.909783 3.078675 0.000000 15 C 1.507282 2.896301 3.869157 2.494556 0.000000 16 C 3.170511 3.086918 1.393640 3.849591 4.491613 17 C 3.561986 3.642073 1.394811 3.622527 4.909164 18 C 3.672103 4.400802 5.887063 4.292291 2.217468 19 C 4.449642 4.387740 2.448795 4.871441 5.830561 20 C 4.739858 4.801621 2.438290 4.685702 6.164754 21 C 4.828281 2.528849 3.454661 6.032436 5.409218 22 C 3.915570 4.543242 6.178599 4.770854 2.436467 23 C 5.074364 5.076033 2.792962 5.197869 6.527203 24 C 4.939035 5.509438 7.016578 5.349893 3.585025 25 C 5.612299 3.474088 4.081512 6.530605 6.170601 26 C 6.159483 6.689215 8.322406 6.587532 4.722762 27 C 5.220298 5.692997 7.001619 5.434566 4.122911 28 C 7.352163 7.800689 9.418712 7.671531 5.972014 29 C 6.581486 6.961932 8.269242 6.702118 5.507725 30 C 7.534782 7.920570 9.396806 7.722661 6.301286 31 C 8.915419 9.243509 10.698123 9.036460 7.718570 32 H 1.093616 2.824087 2.631988 2.150816 2.110657 33 H 2.842609 1.091717 3.462003 4.179838 2.621747 34 H 2.744588 1.089074 2.865168 4.224257 3.062780 35 H 2.166127 4.185468 3.545706 1.090457 2.752225 36 H 2.171153 4.246277 2.708454 1.092591 3.446979 37 H 2.164007 4.705904 4.020408 1.092515 2.726573 38 H 3.223505 2.422059 2.716992 3.776154 3.753201 39 H 3.745534 3.883471 2.129418 3.619031 4.932962 40 H 5.164518 5.067023 3.424222 5.655721 6.474233 41 H 5.619633 5.710782 3.422445 5.384826 7.020059 42 H 4.984795 2.864842 3.749566 6.270970 5.561877 43 H 4.950745 5.414086 7.177975 5.814494 3.496235 44 H 6.468155 4.457167 4.879800 7.254302 7.021545 45 H 6.339676 6.909284 8.604569 6.862913 4.847298 46 H 4.573980 5.045065 6.138824 4.715887 3.720029 47 H 8.288872 8.727427 10.410871 8.628980 6.866786 48 H 7.047613 7.361008 8.504280 7.054897 6.140458 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627301 6.793878 0.000000 19 C 1.383767 2.782776 7.988992 0.000000 20 C 2.755647 1.390560 8.132487 2.424202 0.000000 21 C 3.501185 4.154214 6.828255 4.223158 4.787221 22 C 6.651563 7.277228 1.367455 8.006403 8.546604 23 C 2.365128 2.384414 8.632640 1.386065 1.385039 24 C 7.895874 7.766026 1.475713 9.249686 9.138941 25 C 4.674006 4.182132 7.305858 5.286753 4.844209 26 C 9.119978 9.130662 2.510378 10.485489 10.497981 27 C 8.066246 7.523128 2.483067 9.373272 8.901618 28 C 10.307830 10.118170 3.780685 11.666191 11.498525 29 C 9.384144 8.687922 3.762728 10.673052 10.054904 30 C 10.427941 9.922265 4.269927 11.753219 11.299916 31 C 11.775206 11.141318 5.705403 13.085524 12.508582 32 H 2.753697 3.842839 4.310543 3.980986 4.812553 33 H 4.137418 4.473398 3.607800 5.461305 5.725704 34 H 2.924690 4.164686 4.682015 4.205569 5.163177 35 H 4.574984 3.832634 4.105503 5.597490 4.991542 36 H 3.392022 2.997355 5.355290 4.177799 3.849473 37 H 4.569212 4.624472 4.322846 5.536293 5.579576 38 H 3.998265 2.880399 4.907308 5.047644 4.194144 39 H 3.349861 1.083013 6.583176 3.865744 2.146274 40 H 2.151708 3.865138 8.644300 1.082414 3.409401 41 H 3.838666 2.163405 8.899501 3.399193 1.083096 42 H 3.400905 4.638293 7.077384 4.050067 5.152049 43 H 7.568290 8.314310 2.211831 8.912761 9.570701 44 H 5.558701 4.721621 8.034103 6.054342 5.274915 45 H 9.259383 9.532734 2.740654 10.625300 10.872732 46 H 7.287479 6.550996 2.670796 8.552450 7.921231 47 H 11.248245 11.153817 4.655688 12.614214 12.531877 48 H 9.708679 8.758018 4.630040 10.943818 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877844 0.000000 23 C 4.794299 8.840241 0.000000 24 C 7.829196 2.538727 9.780053 0.000000 25 C 2.089992 7.711129 5.337752 8.006555 0.000000 26 C 8.953539 3.033743 11.087583 1.400235 9.207881 27 C 7.896378 3.763312 9.716018 1.400043 7.711763 28 C 9.981660 4.413859 12.185005 2.421473 10.024004 29 C 9.041935 4.946628 10.945717 2.421408 8.664066 30 C 10.022716 5.209762 12.122474 2.794416 9.778573 31 C 11.253479 6.621346 13.393861 4.229916 10.857408 32 H 4.831875 4.222482 4.841586 5.693526 5.970047 33 H 3.241121 3.836238 6.112127 4.600620 3.883502 34 H 2.645706 4.504001 5.151892 5.938348 4.135605 35 H 6.340303 4.877277 5.742998 4.911836 6.511186 36 H 6.021312 5.792497 4.343430 6.409728 6.494495 37 H 6.910463 4.659513 5.958465 5.393228 7.551610 38 H 3.708022 5.652633 5.092819 5.579086 3.189899 39 H 4.607745 7.257105 3.370057 7.384764 4.200473 40 H 4.708909 8.511639 2.161046 9.969445 6.012562 41 H 5.595801 9.416793 2.143683 9.809148 5.324040 42 H 1.080353 6.922719 4.875038 8.197978 3.149387 43 H 7.616049 1.079835 9.810047 2.943344 8.514876 44 H 3.134034 8.550278 5.900653 8.599036 1.080329 45 H 9.170589 2.746972 11.342236 2.161770 9.649711 46 H 7.207623 4.023315 8.800265 2.145805 6.904675 47 H 10.881903 5.078145 13.181345 3.404476 10.986211 48 H 9.309346 5.884894 11.086371 3.404585 8.693193 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454062 2.454859 1.435500 32 H 6.805349 6.145133 8.074221 7.523549 8.389471 33 H 5.741813 4.806918 6.813641 6.043919 6.944166 34 H 7.004567 6.341810 8.210284 7.650803 8.495963 35 H 6.207009 4.751009 7.156742 5.931250 7.039656 36 H 7.668308 6.413855 8.735352 7.651732 8.729753 37 H 6.494842 5.649451 7.607977 6.896072 7.784658 38 H 6.938035 5.164287 7.776935 6.238428 7.474472 39 H 8.777691 6.964128 9.657517 8.036334 9.329512 40 H 11.147345 10.200528 12.376759 11.527522 12.552372 41 H 11.190846 9.444746 12.118791 10.519547 11.815037 42 H 9.254169 8.431560 10.364881 9.635119 10.538914 43 H 2.931805 4.299620 4.260699 5.300769 5.285360 44 H 9.803764 8.153952 10.512442 8.986870 10.140205 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796148 0.000000 33 H 8.257780 3.317160 0.000000 34 H 9.859845 2.596401 1.778836 0.000000 35 H 8.288891 3.058562 4.272296 4.725596 0.000000 36 H 10.016901 2.494688 4.740902 4.534357 1.776170 37 H 9.103520 2.476315 4.895686 4.856783 1.774556 38 H 8.640401 4.034846 2.565174 3.477634 3.474079 39 H 10.479692 4.295662 4.508389 4.620579 3.509657 40 H 13.911343 4.513887 6.141293 4.680253 6.475777 41 H 12.960244 5.787029 6.573646 6.163901 5.544888 42 H 11.818165 4.753980 3.635542 2.542192 6.738443 43 H 6.625751 5.158456 4.667495 5.278387 5.935433 44 H 11.123579 6.907351 4.773286 5.187208 7.119052 45 H 4.584178 6.831614 6.000114 7.059227 6.641278 46 H 4.599206 5.581960 4.260887 5.806666 3.945633 47 H 2.674587 8.949797 7.729691 9.069241 8.158059 48 H 2.675620 8.054473 6.493881 8.154117 6.175124 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811594 0.000000 39 H 3.131714 4.675438 2.403596 0.000000 40 H 4.990405 6.194781 6.024045 4.948079 0.000000 41 H 4.508941 6.276563 4.742871 2.495742 4.297129 42 H 6.247720 7.042050 4.524316 5.262457 4.303737 43 H 6.831697 5.626753 6.640900 8.315192 9.350475 44 H 7.181744 8.308133 3.714353 4.576914 6.810712 45 H 7.950977 6.659801 7.492096 9.290222 11.199487 46 H 5.617997 5.090227 4.205192 5.936277 9.431923 47 H 9.705056 8.495842 8.823661 10.718796 13.287638 48 H 7.919718 7.341770 6.292689 8.001154 11.855514 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459965 7.592933 0.000000 44 H 5.556140 4.165027 9.356952 0.000000 45 H 11.634946 9.349081 2.297770 10.327166 0.000000 46 H 8.420660 7.811808 4.764481 7.317307 4.293870 47 H 13.172284 11.218646 4.718797 11.484606 2.456188 48 H 10.454780 9.996334 6.316745 8.892740 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833294 0.0628132 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7637771121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7216330366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. 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 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000002587 -0.000002315 2 9 -0.000000044 -0.000001801 -0.000000783 3 9 -0.000000270 0.000001334 0.000000123 4 8 0.000000399 0.000000727 0.000000218 5 7 0.000000617 -0.000001168 0.000002525 6 7 0.000000684 -0.000000243 -0.000001158 7 7 0.000000198 0.000000639 0.000003029 8 7 0.000000243 -0.000000284 0.000004188 9 7 -0.000000223 0.000001642 0.000000005 10 6 -0.000000054 -0.000000042 0.000000362 11 6 -0.000000184 0.000000184 -0.000001186 12 6 0.000000368 -0.000000994 0.000001041 13 6 -0.000000454 0.000000667 -0.000000937 14 6 -0.000000023 0.000000376 -0.000002966 15 6 -0.000000066 -0.000000787 -0.000000646 16 6 -0.000000177 -0.000000619 0.000000805 17 6 -0.000000054 0.000001852 0.000000709 18 6 -0.000000744 -0.000001235 -0.000001807 19 6 0.000000641 -0.000000177 0.000000199 20 6 -0.000000672 0.000002070 0.000000429 21 6 0.000000195 -0.000001549 0.000002527 22 6 0.000000735 -0.000002538 -0.000001077 23 6 0.000000050 0.000001442 -0.000000505 24 6 0.000000175 -0.000000423 -0.000000906 25 6 -0.000000824 0.000000236 0.000004938 26 6 0.000000826 -0.000001237 -0.000001295 27 6 -0.000000187 0.000001051 -0.000001199 28 6 -0.000000374 -0.000001081 -0.000000472 29 6 -0.000000237 0.000001154 0.000000138 30 6 0.000000186 0.000000892 -0.000000923 31 6 -0.000000517 0.000000935 -0.000000419 32 1 0.000000289 -0.000001004 -0.000001784 33 1 0.000000225 -0.000001201 0.000001409 34 1 0.000000195 -0.000002117 0.000000742 35 1 -0.000000163 0.000001753 -0.000002138 36 1 -0.000000009 0.000001377 -0.000002322 37 1 -0.000000183 0.000000632 -0.000003419 38 1 -0.000000430 0.000001527 0.000001502 39 1 -0.000000282 0.000002523 0.000000591 40 1 0.000000034 -0.000001059 -0.000000341 41 1 -0.000000500 0.000003203 0.000000438 42 1 0.000000157 -0.000001928 0.000002728 43 1 0.000000490 -0.000003303 -0.000001742 44 1 -0.000000020 0.000001181 0.000005025 45 1 0.000000274 -0.000002326 -0.000001814 46 1 -0.000000062 0.000001253 -0.000000193 47 1 0.000000229 -0.000001313 -0.000001334 48 1 -0.000000383 0.000002367 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005025 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000210 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 162 163 182 211 225 DE= 1.37D-10 DEPred=-8.58D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00278 0.00306 0.00333 0.00490 0.00545 Eigenvalues --- 0.00786 0.01018 0.01161 0.01541 0.01742 Eigenvalues --- 0.01785 0.01831 0.01884 0.02065 0.02100 Eigenvalues --- 0.02143 0.02152 0.02183 0.02194 0.02198 Eigenvalues --- 0.02216 0.02221 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02321 0.02359 0.02422 0.02502 Eigenvalues --- 0.02540 0.02800 0.02963 0.03981 0.04484 Eigenvalues --- 0.05014 0.05329 0.05584 0.05624 0.05670 Eigenvalues --- 0.05696 0.05908 0.06553 0.06953 0.07367 Eigenvalues --- 0.08173 0.08269 0.08663 0.09279 0.12505 Eigenvalues --- 0.13327 0.14740 0.15129 0.15516 0.15648 Eigenvalues --- 0.15921 0.15978 0.15992 0.16003 0.16021 Eigenvalues --- 0.16049 0.16065 0.16150 0.16485 0.16653 Eigenvalues --- 0.17647 0.19826 0.21311 0.21652 0.21857 Eigenvalues --- 0.22347 0.22789 0.22960 0.23296 0.23784 Eigenvalues --- 0.24258 0.24417 0.24525 0.24990 0.25127 Eigenvalues --- 0.25291 0.25521 0.25955 0.26767 0.27389 Eigenvalues --- 0.28469 0.29778 0.30497 0.31785 0.32434 Eigenvalues --- 0.32844 0.33740 0.34018 0.34414 0.34537 Eigenvalues --- 0.34700 0.34725 0.34895 0.35235 0.35385 Eigenvalues --- 0.35501 0.35555 0.35592 0.35669 0.35696 Eigenvalues --- 0.35746 0.36011 0.36123 0.36289 0.37194 Eigenvalues --- 0.37367 0.40012 0.41939 0.42180 0.42941 Eigenvalues --- 0.43323 0.43892 0.45146 0.46011 0.46522 Eigenvalues --- 0.46714 0.47271 0.47561 0.47863 0.48025 Eigenvalues --- 0.49531 0.49705 0.51105 0.51369 0.52341 Eigenvalues --- 0.53540 0.54221 0.55268 0.56418 0.62713 Eigenvalues --- 0.65367 0.68422 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.81058504D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68166 0.31834 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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-0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.580081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710372 2.595248 2 9 0 -3.549831 -0.978237 1.772330 3 9 0 -6.993187 -0.951997 -1.392024 4 8 0 -0.814881 0.230089 -1.271352 5 7 0 -2.110090 2.017349 0.699226 6 7 0 1.553245 -1.056715 0.251092 7 7 0 -1.842802 2.724435 -0.423199 8 7 0 -3.649904 3.570803 0.627729 9 7 0 8.624527 1.004061 -1.667004 10 6 0 -1.512281 -0.225103 -0.138767 11 6 0 -0.879978 -1.585526 0.283931 12 6 0 -1.358419 0.815103 0.998551 13 6 0 -2.998292 -0.432521 -0.467525 14 6 0 -0.817010 -2.562804 -0.894337 15 6 0 0.486858 -1.414912 0.895937 16 6 0 -3.943198 -0.794314 0.490855 17 6 0 -3.470597 -0.256783 -1.768117 18 6 0 2.655282 -0.988003 1.077174 19 6 0 -5.286950 -0.974743 0.214113 20 6 0 -4.810337 -0.427862 -2.099006 21 6 0 -3.193764 2.528165 1.301876 22 6 0 2.412472 -1.306172 2.384747 23 6 0 -5.696818 -0.783858 -1.096135 24 6 0 3.949627 -0.574729 0.501323 25 6 0 -2.793029 3.643551 -0.419573 26 6 0 5.148113 -0.723162 1.210025 27 6 0 3.983971 -0.018716 -0.783119 28 6 0 6.352225 -0.316838 0.657979 29 6 0 5.183005 0.389076 -1.346127 30 6 0 6.372909 0.242790 -0.624786 31 6 0 7.618183 0.663637 -1.201711 32 1 0 -1.534006 -2.002958 1.054639 33 1 0 -0.303013 1.077060 1.095198 34 1 0 -1.721725 0.427241 1.949158 35 1 0 -0.154826 -2.176456 -1.669801 36 1 0 -1.811707 -2.712820 -1.320748 37 1 0 -0.436263 -3.529575 -0.556736 38 1 0 -1.005253 1.178552 -1.369899 39 1 0 -2.756054 0.014974 -2.535250 40 1 0 -5.984592 -1.252075 0.993860 41 1 0 -5.164902 -0.289048 -3.112965 42 1 0 -3.601836 2.117722 2.214114 43 1 0 3.096829 -1.312828 3.220004 44 1 0 -2.862544 4.390560 -1.196912 45 1 0 5.149729 -1.170997 2.197634 46 1 0 3.056678 0.090781 -1.332858 47 1 0 7.276207 -0.436383 1.212089 48 1 0 5.201966 0.821372 -2.340110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603205 4.266615 6.291530 0.000000 5 N 5.071089 3.492556 6.085638 2.958892 0.000000 6 N 2.560267 5.325571 8.703579 3.095435 4.803198 7 N 5.961710 4.630775 6.401659 2.828028 1.353237 8 N 7.154742 4.691896 5.976007 4.775378 2.188460 9 N 9.349832 12.805215 15.742133 9.479345 11.038921 10 C 3.851546 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116449 6.370362 2.391568 3.829668 12 C 3.661436 2.935488 6.370879 2.406269 1.449137 13 C 5.012202 2.370433 4.133248 2.419188 2.855185 14 C 3.922252 4.134039 6.402152 2.818226 5.018894 15 C 1.745966 4.153746 7.835823 3.016238 4.308509 16 C 5.231404 1.353050 3.587831 3.733784 3.362909 17 C 6.247538 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243939 9.959477 4.363640 5.646570 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394977 4.108410 2.353587 4.132987 4.593528 21 C 5.937453 3.555695 5.814141 4.190673 1.341071 22 C 1.716224 6.002638 10.141788 5.113019 5.860063 23 C 7.493172 3.588235 1.340296 4.989198 4.892311 24 C 3.982659 7.617096 11.111808 5.146906 6.593800 25 C 7.096650 5.170891 6.301274 4.036126 2.088695 26 C 4.708263 8.719833 12.419106 6.528646 7.775142 27 C 4.968183 8.013063 11.033575 4.830037 6.593973 28 C 6.082093 9.986489 13.516877 7.442369 8.778434 29 C 6.286813 9.373194 12.249908 6.000459 7.747514 30 C 6.761082 10.280946 13.441306 7.216823 8.767174 31 C 8.192486 11.673269 14.701654 8.444488 10.004268 32 H 2.777002 2.372485 6.073989 3.303615 4.076894 33 H 3.338469 3.901869 7.420362 2.565136 2.075203 34 H 3.336940 2.312706 6.391721 3.351554 2.059515 35 H 4.386442 4.980969 6.952671 2.527032 5.198398 36 H 4.789845 3.949302 5.472961 3.107542 5.152070 37 H 3.830201 4.650611 7.094706 3.845660 5.928533 38 H 5.213142 4.582600 6.355712 0.972386 2.491089 39 H 6.453404 4.491303 4.493918 2.326341 3.858576 40 H 6.945153 2.570809 2.607633 5.835572 5.078160 41 H 8.347633 5.191295 2.596875 4.752234 5.402235 42 H 5.814338 3.127753 5.824832 4.845487 2.128442 43 H 2.453392 6.810713 11.099974 6.152589 6.675059 44 H 8.044201 6.173552 6.755974 4.637670 3.129481 45 H 4.442694 8.712083 12.664281 7.040844 8.069433 46 H 4.894766 7.377734 10.103993 3.874553 5.876778 47 H 6.784173 10.854058 14.514229 8.489839 9.715266 48 H 7.107571 9.835890 12.359833 6.139569 8.008376 6 7 8 9 10 6 N 0.000000 7 N 5.126880 0.000000 8 N 6.973417 2.255306 0.000000 9 N 7.611105 10.680436 12.748162 0.000000 10 C 3.200159 2.981597 4.423331 10.324787 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558599 12 C 3.541213 2.429310 3.603095 10.334413 1.548933 13 C 4.650002 3.362067 4.201284 11.772529 1.536012 14 C 3.032889 5.406395 6.925540 10.122359 2.553259 15 C 1.296654 4.929668 6.483987 8.868019 2.546136 16 C 5.507924 4.198660 4.377100 12.877819 2.574836 17 C 5.473215 3.653243 4.519142 12.161084 2.547703 18 C 1.378992 6.022132 7.793593 6.865181 4.407846 19 C 6.840786 5.094334 4.849019 14.176863 3.864533 20 C 6.812752 4.642367 4.977048 13.517862 3.841982 21 C 6.040663 2.199888 1.322737 12.280438 3.533175 22 C 2.313651 6.499055 7.976491 7.768107 4.789626 23 C 7.379220 5.254941 5.111227 14.443804 4.328870 24 C 2.457148 6.729893 8.657615 5.389704 5.510389 25 C 6.436799 1.322013 1.355127 11.784887 4.084807 26 C 3.735491 7.964059 9.807258 4.831774 6.813821 27 C 2.838215 6.450248 8.552847 4.833434 5.537740 28 C 4.872698 8.807767 10.731135 3.509084 7.905294 29 C 4.220969 7.461077 9.593737 3.510732 6.830944 30 C 5.068041 8.584702 10.634907 2.595290 7.913998 31 C 6.469445 9.714073 11.779994 1.159790 9.234992 32 H 3.327489 4.962621 5.977131 10.938249 2.141368 33 H 2.951474 2.718515 4.199877 9.345376 2.163476 34 H 3.976302 3.304518 3.917401 10.975166 2.197464 35 H 2.803775 5.331229 7.108108 9.337704 2.827459 36 H 4.066481 5.510925 6.830772 11.083775 2.770464 37 H 3.275021 6.411616 7.883261 10.192372 3.500292 38 H 3.764299 1.996868 4.087488 9.635942 1.934687 39 H 5.242354 3.554710 4.842243 11.456428 2.710671 40 H 7.576863 5.913975 5.370751 15.019876 4.726423 41 H 7.552462 5.229939 5.584483 13.925203 4.710794 42 H 6.364383 3.227649 2.151829 12.875840 3.923152 43 H 3.355992 7.346590 8.722853 7.733451 5.805892 44 H 7.160217 2.101066 2.149709 11.985081 4.924147 45 H 4.091062 8.422509 10.118440 5.633873 7.122911 46 H 2.466974 5.636357 7.805940 5.652138 4.732972 47 H 5.836148 9.788833 11.652421 3.490275 8.894209 48 H 4.853319 7.544863 9.732577 3.492902 7.142978 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494555 0.000000 16 C 3.170513 3.086917 1.393641 3.849593 4.491617 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400815 5.887067 4.292279 2.217468 19 C 4.449645 4.387738 2.448794 4.871444 5.830565 20 C 4.739863 4.801620 2.438290 4.685709 6.164757 21 C 4.828279 2.528849 3.454657 6.032435 5.409216 22 C 3.915571 4.543234 6.178599 4.770856 2.436467 23 C 5.074368 5.076031 2.792961 5.197874 6.527207 24 C 4.939033 5.509467 7.016585 5.349873 3.585024 25 C 5.612301 3.474089 4.081519 6.530611 6.170596 26 C 6.159481 6.689241 8.322413 6.587512 4.722761 27 C 5.220295 5.693043 7.001630 5.434535 4.122911 28 C 7.352159 7.800726 9.418722 7.671505 5.972012 29 C 6.581482 6.961986 8.269256 6.702081 5.507724 30 C 7.534778 7.920619 9.396818 7.722626 6.301284 31 C 8.915413 9.243564 10.698137 9.036419 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062783 35 H 2.166127 4.185470 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422060 2.716991 3.776154 3.753194 39 H 3.745536 3.883469 2.129417 3.619037 4.932960 40 H 5.164521 5.067023 3.424223 5.655722 6.474238 41 H 5.619638 5.710781 3.422446 5.384834 7.020060 42 H 4.984794 2.864843 3.749559 6.270968 5.561880 43 H 4.950746 5.414073 7.177974 5.814497 3.496235 44 H 6.468158 4.457167 4.879810 7.254311 7.021539 45 H 6.339674 6.909298 8.604573 6.862900 4.847297 46 H 4.573978 5.045116 6.138836 4.715854 3.720029 47 H 8.288869 8.727461 10.410881 8.628954 6.866785 48 H 7.047609 7.361070 8.504296 7.054855 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793877 0.000000 19 C 1.383767 2.782776 7.988999 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154206 6.828270 4.223153 4.787212 22 C 6.651569 7.277225 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895886 7.766027 1.475713 9.249695 9.138942 25 C 4.674014 4.182138 7.305863 5.286761 4.844216 26 C 9.119990 9.130663 2.510378 10.485499 10.497982 27 C 8.066261 7.523130 2.483067 9.373283 8.901619 28 C 10.307844 10.118172 3.780685 11.666202 11.498526 29 C 9.384162 8.687925 3.762728 10.673065 10.054905 30 C 10.427958 9.922268 4.269927 11.753232 11.299916 31 C 11.775225 11.141321 5.705402 13.085538 12.508582 32 H 2.753703 3.842846 4.310542 3.980993 4.812562 33 H 4.137417 4.473400 3.607813 5.461304 5.725706 34 H 2.924685 4.164682 4.682036 4.205564 5.163173 35 H 4.574988 3.832642 4.105484 5.597494 4.991551 36 H 3.392024 2.997360 5.355279 4.177801 3.849481 37 H 4.569211 4.624477 4.322834 5.536293 5.579583 38 H 3.998265 2.880397 4.907306 5.047643 4.194142 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400897 4.638282 7.077407 4.050056 5.152036 43 H 7.568295 8.314306 2.211831 8.912768 9.570701 44 H 5.558712 4.721631 8.034103 6.054354 5.274927 45 H 9.259391 9.532733 2.740654 10.625307 10.872732 46 H 7.287496 6.550998 2.670796 8.552462 7.921232 47 H 11.248259 11.153819 4.655688 12.614226 12.531878 48 H 9.708699 8.758022 4.630040 10.943832 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877837 0.000000 23 C 4.794292 8.840246 0.000000 24 C 7.829232 2.538727 9.780057 0.000000 25 C 2.089991 7.711109 5.337760 8.006581 0.000000 26 C 8.953574 3.033744 11.087588 1.400235 9.207904 27 C 7.896435 3.763313 9.716023 1.400044 7.711814 28 C 9.981712 4.413860 12.185010 2.421472 10.024044 29 C 9.042007 4.946629 10.945722 2.421408 8.664134 30 C 10.022785 5.209763 12.122479 2.794415 9.778635 31 C 11.253560 6.621348 13.393866 4.229915 10.857484 32 H 4.831874 4.222486 4.841595 5.693525 5.970050 33 H 3.241121 3.836221 6.112127 4.600656 3.883502 34 H 2.645705 4.504004 5.151886 5.938384 4.135604 35 H 6.340305 4.877270 5.743004 4.911806 6.511194 36 H 6.021309 5.792499 4.343435 6.409708 6.494502 37 H 6.910460 4.659520 5.958469 5.393202 7.551615 38 H 3.708021 5.652616 5.092817 5.579096 3.189903 39 H 4.607738 7.257097 3.370057 7.384760 4.200479 40 H 4.708907 8.511650 2.161045 9.969458 6.012571 41 H 5.595792 9.416792 2.143682 9.809145 5.324047 42 H 1.080353 6.922722 4.875025 8.198021 3.149385 43 H 7.616037 1.079835 9.810051 2.943345 8.514848 44 H 3.134033 8.550253 5.900666 8.599057 1.080329 45 H 9.170609 2.746973 11.342239 2.161771 9.649717 46 H 7.207683 4.023315 8.800269 2.145806 6.904733 47 H 10.881953 5.078146 13.181351 3.404476 10.986249 48 H 9.309431 5.884895 11.086376 3.404585 8.693279 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145131 8.074217 7.523546 8.389467 33 H 5.741843 4.806977 6.813685 6.043987 6.944227 34 H 7.004601 6.341860 8.210328 7.650860 8.496018 35 H 6.206982 4.750967 7.156707 5.931202 7.039612 36 H 7.668289 6.413823 8.735324 7.651693 8.729716 37 H 6.494818 5.649411 7.607942 6.896023 7.784613 38 H 6.938043 5.164312 7.776952 6.238460 7.474499 39 H 8.777687 6.964124 9.657513 8.036331 9.329509 40 H 11.147358 10.200542 12.376774 11.527538 12.552389 41 H 11.190844 9.444741 12.118788 10.519542 11.815032 42 H 9.254212 8.431621 10.364940 9.635194 10.538988 43 H 2.931807 4.299621 4.260701 5.300770 5.285363 44 H 9.803781 8.153999 10.512478 8.986935 10.140263 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257848 3.317152 0.000000 34 H 9.859906 2.596396 1.778836 0.000000 35 H 8.288842 3.058563 4.272299 4.725597 0.000000 36 H 10.016859 2.494692 4.740901 4.534354 1.776170 37 H 9.103467 2.476313 4.895684 4.856779 1.774556 38 H 8.640433 4.034845 2.565180 3.477634 3.474082 39 H 10.479689 4.295667 4.508391 4.620575 3.509666 40 H 13.911361 4.513894 6.141293 4.680248 6.475780 41 H 12.960238 5.787039 6.573648 6.163896 5.544898 42 H 11.818251 4.753979 3.635545 2.542193 6.738444 43 H 6.625754 5.158461 4.667472 5.278386 5.935428 44 H 11.123652 6.907356 4.773285 5.187207 7.119063 45 H 4.584178 6.831611 6.000127 7.059249 6.641258 46 H 4.599205 5.581959 4.260954 5.806718 3.945587 47 H 2.674588 8.949793 7.729731 9.069283 8.158026 48 H 2.675619 8.054470 6.493960 8.154181 6.175071 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811594 0.000000 39 H 3.131719 4.675444 2.403592 0.000000 40 H 4.990406 6.194780 6.024045 4.948079 0.000000 41 H 4.508949 6.276571 4.742869 2.495743 4.297129 42 H 6.247715 7.042047 4.524316 5.262447 4.303728 43 H 6.831701 5.626764 6.640879 8.315182 9.350488 44 H 7.181754 8.308140 3.714357 4.576924 6.810726 45 H 7.950964 6.659786 7.492095 9.290217 11.199498 46 H 5.617963 5.090185 4.205224 5.936274 9.431937 47 H 9.705030 8.495809 8.823676 10.718793 13.287654 48 H 7.919673 7.341716 6.292731 8.001152 11.855531 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459963 7.592932 0.000000 44 H 5.556153 4.165025 9.356918 0.000000 45 H 11.634944 9.349109 2.297772 10.327167 0.000000 46 H 8.420655 7.811870 4.764482 7.317361 4.293870 47 H 13.172281 11.218704 4.718800 11.484639 2.456189 48 H 10.454774 9.996420 6.316747 8.892825 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629805679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208365026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3422 3117. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000350 -0.000002769 -0.000001731 2 9 0.000000212 -0.000001799 -0.000000433 3 9 -0.000000215 0.000001457 0.000000101 4 8 -0.000000119 0.000001243 0.000000401 5 7 0.000000223 -0.000000640 0.000002294 6 7 0.000000265 -0.000000104 -0.000001167 7 7 -0.000000240 0.000000363 0.000003126 8 7 0.000000049 -0.000000434 0.000004339 9 7 -0.000000343 0.000001681 0.000000017 10 6 -0.000000032 0.000000114 0.000000091 11 6 -0.000000087 -0.000000223 -0.000001444 12 6 0.000000134 -0.000000983 0.000001116 13 6 -0.000000100 0.000000481 -0.000000045 14 6 -0.000000123 0.000000818 -0.000002488 15 6 0.000000134 -0.000000948 -0.000001333 16 6 0.000000041 -0.000000513 -0.000000072 17 6 -0.000000222 0.000001783 0.000000348 18 6 -0.000000043 -0.000001197 -0.000001353 19 6 0.000000061 -0.000000157 -0.000000155 20 6 -0.000000327 0.000002131 0.000000337 21 6 0.000000300 -0.000001496 0.000003198 22 6 0.000000411 -0.000002516 -0.000001604 23 6 -0.000000100 0.000001178 0.000000045 24 6 0.000000110 -0.000000586 -0.000001014 25 6 0.000000117 0.000000251 0.000004160 26 6 0.000000121 -0.000001312 -0.000001398 27 6 -0.000000151 0.000000715 -0.000000477 28 6 0.000000010 -0.000000868 -0.000000818 29 6 -0.000000399 0.000001345 -0.000000283 30 6 -0.000000198 0.000000585 -0.000000493 31 6 0.000000267 0.000001212 -0.000000527 32 1 0.000000150 -0.000001103 -0.000001719 33 1 0.000000183 -0.000001164 0.000001258 34 1 0.000000267 -0.000002033 0.000000792 35 1 -0.000000229 0.000001700 -0.000002111 36 1 -0.000000182 0.000001351 -0.000002406 37 1 -0.000000105 0.000000551 -0.000003442 38 1 -0.000000213 0.000001381 0.000001460 39 1 -0.000000330 0.000002541 0.000000498 40 1 0.000000116 -0.000000972 -0.000000349 41 1 -0.000000430 0.000003181 0.000000506 42 1 0.000000309 -0.000002185 0.000002800 43 1 0.000000414 -0.000003360 -0.000001721 44 1 -0.000000163 0.000001229 0.000004969 45 1 0.000000316 -0.000002332 -0.000001852 46 1 -0.000000139 0.000001314 -0.000000231 47 1 0.000000227 -0.000001306 -0.000001359 48 1 -0.000000298 0.000002395 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000095 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 144 162 163 211 226 DE= -8.59D-11 DEPred=-4.58D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00123 0.00280 0.00378 0.00477 0.00517 Eigenvalues --- 0.00703 0.01019 0.01144 0.01505 0.01699 Eigenvalues --- 0.01748 0.01845 0.01886 0.02073 0.02102 Eigenvalues --- 0.02136 0.02151 0.02179 0.02190 0.02198 Eigenvalues --- 0.02210 0.02219 0.02237 0.02264 0.02275 Eigenvalues --- 0.02282 0.02317 0.02372 0.02412 0.02519 Eigenvalues --- 0.02533 0.02767 0.02918 0.03982 0.04537 Eigenvalues --- 0.04984 0.05318 0.05580 0.05628 0.05666 Eigenvalues --- 0.05690 0.05898 0.06524 0.06794 0.07298 Eigenvalues --- 0.08048 0.08262 0.08674 0.09279 0.12501 Eigenvalues --- 0.13208 0.14706 0.15328 0.15491 0.15603 Eigenvalues --- 0.15911 0.15956 0.15991 0.16003 0.16026 Eigenvalues --- 0.16046 0.16064 0.16141 0.16397 0.16626 Eigenvalues --- 0.17504 0.19808 0.21079 0.21679 0.21881 Eigenvalues --- 0.22207 0.22737 0.22840 0.23288 0.23769 Eigenvalues --- 0.24247 0.24384 0.24454 0.24988 0.25155 Eigenvalues --- 0.25243 0.25533 0.25943 0.26608 0.27395 Eigenvalues --- 0.28424 0.29689 0.30576 0.31754 0.32399 Eigenvalues --- 0.32863 0.33738 0.34029 0.34403 0.34538 Eigenvalues --- 0.34689 0.34724 0.34859 0.35231 0.35383 Eigenvalues --- 0.35500 0.35542 0.35590 0.35636 0.35696 Eigenvalues --- 0.35734 0.36013 0.36116 0.36357 0.37073 Eigenvalues --- 0.37465 0.39955 0.41897 0.42176 0.42883 Eigenvalues --- 0.43264 0.43861 0.45165 0.45940 0.46495 Eigenvalues --- 0.46698 0.47306 0.47596 0.47842 0.48069 Eigenvalues --- 0.49582 0.49711 0.50910 0.51341 0.52542 Eigenvalues --- 0.53611 0.54532 0.55407 0.56909 0.62979 Eigenvalues --- 0.65787 0.68640 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.71478476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45644 0.54356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02509 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00970 D104 -3.11822 -0.00000 -0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 0.00000 -0.00000 3.13220 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D108 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000023 0.000004 NO Predicted change in Energy=-3.781009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710410 2.595238 2 9 0 -3.549824 -0.978218 1.772338 3 9 0 -6.993196 -0.951971 -1.391999 4 8 0 -0.814881 0.230070 -1.271366 5 7 0 -2.110068 2.017347 0.699212 6 7 0 1.553240 -1.056726 0.251089 7 7 0 -1.842787 2.724422 -0.423221 8 7 0 -3.649874 3.570809 0.627720 9 7 0 8.624511 1.004125 -1.666975 10 6 0 -1.512278 -0.225114 -0.138775 11 6 0 -0.879982 -1.585539 0.283925 12 6 0 -1.358402 0.815097 0.998537 13 6 0 -2.998292 -0.432523 -0.467525 14 6 0 -0.817023 -2.562820 -0.894340 15 6 0 0.486854 -1.414932 0.895930 16 6 0 -3.943196 -0.794301 0.490863 17 6 0 -3.470603 -0.256790 -1.768115 18 6 0 2.655278 -0.988021 1.077170 19 6 0 -5.286951 -0.974720 0.214130 20 6 0 -4.810346 -0.427860 -2.098996 21 6 0 -3.193733 2.528173 1.301869 22 6 0 2.412470 -1.306206 2.384739 23 6 0 -5.696824 -0.783842 -1.096117 24 6 0 3.949621 -0.574735 0.501324 25 6 0 -2.793008 3.643544 -0.419591 26 6 0 5.148107 -0.723161 1.210027 27 6 0 3.983963 -0.018712 -0.783114 28 6 0 6.352217 -0.316820 0.657988 29 6 0 5.182995 0.389096 -1.346116 30 6 0 6.372899 0.242818 -0.624772 31 6 0 7.618170 0.663684 -1.201689 32 1 0 -1.534012 -2.002965 1.054636 33 1 0 -0.302993 1.077048 1.095175 34 1 0 -1.721704 0.427242 1.949148 35 1 0 -0.154837 -2.176479 -1.669805 36 1 0 -1.811722 -2.712831 -1.320749 37 1 0 -0.436282 -3.529593 -0.556737 38 1 0 -1.005249 1.178533 -1.369918 39 1 0 -2.756061 0.014956 -2.535254 40 1 0 -5.984591 -1.252041 0.993882 41 1 0 -5.164915 -0.289051 -3.112953 42 1 0 -3.601798 2.117739 2.214114 43 1 0 3.096828 -1.312870 3.219996 44 1 0 -2.862528 4.390548 -1.196935 45 1 0 5.149725 -1.171003 2.197634 46 1 0 3.056671 0.090780 -1.332855 47 1 0 7.276197 -0.436359 1.212101 48 1 0 5.201955 0.821399 -2.340096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603217 4.266615 6.291530 0.000000 5 N 5.071104 3.492550 6.085635 2.958892 0.000000 6 N 2.560267 5.325564 8.703579 3.095434 4.803183 7 N 5.961728 4.630766 6.401649 2.828027 1.353237 8 N 7.154755 4.691887 5.976003 4.775379 2.188460 9 N 9.349832 12.805193 15.742131 9.479335 11.038870 10 C 3.851553 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116451 6.370362 2.391569 3.829668 12 C 3.661449 2.935486 6.370878 2.406269 1.449137 13 C 5.012204 2.370433 4.133248 2.419188 2.855184 14 C 3.922246 4.134046 6.402157 2.818224 5.018894 15 C 1.745966 4.153743 7.835822 3.016242 4.308507 16 C 5.231403 1.353050 3.587831 3.733783 3.362905 17 C 6.247540 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243929 9.959476 4.363642 5.646558 19 C 6.538399 2.333588 2.343382 4.863911 4.390940 20 C 7.394977 4.108410 2.353587 4.132987 4.593528 21 C 5.937464 3.555688 5.814142 4.190675 1.341071 22 C 1.716224 6.002630 10.141785 5.113027 5.860064 23 C 7.493169 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617083 11.111806 5.146904 6.593776 25 C 7.096667 5.170881 6.301263 4.036126 2.088695 26 C 4.708263 8.719819 12.419104 6.528644 7.775115 27 C 4.968183 8.013048 11.033573 4.830030 6.593940 28 C 6.082093 9.986472 13.516875 7.442364 8.778399 29 C 6.286813 9.373176 12.249906 6.000450 7.747473 30 C 6.761081 10.280928 13.441304 7.216816 8.767132 31 C 8.192486 11.673250 14.701652 8.444479 10.004221 32 H 2.776999 2.372488 6.073985 3.303616 4.076895 33 H 3.338491 3.901868 7.420362 2.565135 2.075203 34 H 3.336948 2.312705 6.391723 3.351554 2.059515 35 H 4.386437 4.980975 6.952679 2.527031 5.198398 36 H 4.789839 3.949312 5.472968 3.107538 5.152070 37 H 3.830189 4.650618 7.094711 3.845659 5.928533 38 H 5.213157 4.582598 6.355709 0.972386 2.491090 39 H 6.453408 4.491302 4.493918 2.326341 3.858580 40 H 6.945148 2.570809 2.607634 5.835572 5.078154 41 H 8.347633 5.191295 2.596875 4.752233 5.402237 42 H 5.814344 3.127750 5.824839 4.845490 2.128442 43 H 2.453392 6.810704 11.099970 6.152598 6.675063 44 H 8.044219 6.173541 6.755959 4.637669 3.129481 45 H 4.442693 8.712072 12.664279 7.040844 8.069413 46 H 4.894766 7.377720 10.103992 3.874545 5.876747 47 H 6.784172 10.854041 14.514227 8.489834 9.715230 48 H 7.107570 9.835871 12.359832 6.139558 8.008331 6 7 8 9 10 6 N 0.000000 7 N 5.126869 0.000000 8 N 6.973401 2.255306 0.000000 9 N 7.611106 10.680388 12.748098 0.000000 10 C 3.200152 2.981595 4.423331 10.324771 0.000000 11 C 2.490240 4.472451 5.863311 10.042298 1.558599 12 C 3.541196 2.429310 3.603095 10.334372 1.548933 13 C 4.649998 3.362061 4.201284 11.772518 1.536012 14 C 3.032898 5.406393 6.925541 10.122382 2.553259 15 C 1.296654 4.929670 6.483985 8.868020 2.546137 16 C 5.507919 4.198652 4.377094 12.877805 2.574836 17 C 5.473215 3.653239 4.519146 12.161082 2.547703 18 C 1.378992 6.022126 7.793579 6.865182 4.407843 19 C 6.840783 5.094324 4.849012 14.176853 3.864533 20 C 6.812753 4.642361 4.977050 13.517862 3.841982 21 C 6.040646 2.199888 1.322737 12.280377 3.533176 22 C 2.313651 6.499063 7.976491 7.768106 4.789628 23 C 7.379219 5.254932 5.111224 14.443800 4.328870 24 C 2.457148 6.729875 8.657588 5.389704 5.510381 25 C 6.436787 1.322012 1.355127 11.784831 4.084806 26 C 3.735491 7.964040 9.807228 4.831774 6.813813 27 C 2.838215 6.450220 8.552811 4.833434 5.537729 28 C 4.872700 8.807739 10.731094 3.509084 7.905284 29 C 4.220970 7.461039 9.593690 3.510732 6.830930 30 C 5.068042 8.584665 10.634859 2.595291 7.913985 31 C 6.469447 9.714029 11.779937 1.159790 9.234978 32 H 3.327489 4.962620 5.977130 10.938251 2.141368 33 H 2.951453 2.718517 4.199877 9.345326 2.163475 34 H 3.976283 3.304517 3.917400 10.975122 2.197465 35 H 2.803785 5.331227 7.108109 9.337730 2.827459 36 H 4.066488 5.510920 6.830773 11.083798 2.770463 37 H 3.275035 6.411614 7.883262 10.192409 3.500292 38 H 3.764295 1.996867 4.087490 9.635919 1.934687 39 H 5.242355 3.554709 4.842251 11.456429 2.710671 40 H 7.576859 5.913964 5.370741 15.019863 4.726423 41 H 7.552464 5.229934 5.584488 13.925208 4.710794 42 H 6.364363 3.227649 2.151829 12.875777 3.923155 43 H 3.355992 7.346602 8.722855 7.733449 5.805895 44 H 7.160208 2.101066 2.149709 11.985026 4.924145 45 H 4.091063 8.422496 10.118416 5.633873 7.122906 46 H 2.466972 5.636329 7.805908 5.652139 4.732960 47 H 5.836149 9.788804 11.652378 3.490275 8.894199 48 H 4.853319 7.544819 9.732525 3.492903 7.142963 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896296 3.869158 2.494556 0.000000 16 C 3.170514 3.086916 1.393641 3.849598 4.491615 17 C 3.561988 3.642073 1.394810 3.622533 4.909165 18 C 3.672102 4.400801 5.887064 4.292286 2.217468 19 C 4.449646 4.387737 2.448794 4.871450 5.830563 20 C 4.739862 4.801621 2.438290 4.685710 6.164756 21 C 4.828279 2.528849 3.454659 6.032437 5.409213 22 C 3.915570 4.543233 6.178599 4.770856 2.436467 23 C 5.074367 5.076031 2.792961 5.197879 6.527206 24 C 4.939034 5.509444 7.016580 5.349884 3.585024 25 C 5.612300 3.474088 4.081514 6.530609 6.170597 26 C 6.159482 6.689218 8.322408 6.587525 4.722762 27 C 5.220295 5.693012 7.001623 5.434549 4.122910 28 C 7.352161 7.800696 9.418714 7.671521 5.972013 29 C 6.581482 6.961951 8.269247 6.702099 5.507724 30 C 7.534779 7.920584 9.396809 7.722645 6.301285 31 C 8.915416 9.243526 10.698127 9.036441 7.718569 32 H 1.093615 2.824086 2.631991 2.150817 2.110657 33 H 2.842606 1.091717 3.462003 4.179837 2.621740 34 H 2.744585 1.089074 2.865167 4.224256 3.062776 35 H 2.166127 4.185468 3.545715 1.090457 2.752221 36 H 2.171153 4.246276 2.708458 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726576 38 H 3.223504 2.422061 2.716989 3.776152 3.753198 39 H 3.745534 3.883471 2.129417 3.619033 4.932961 40 H 5.164522 5.067021 3.424222 5.655730 6.474236 41 H 5.619636 5.710782 3.422445 5.384834 7.020061 42 H 4.984795 2.864844 3.749565 6.270972 5.561875 43 H 4.950746 5.414075 7.177974 5.814496 3.496235 44 H 6.468156 4.457166 4.879803 7.254308 7.021541 45 H 6.339676 6.909280 8.604569 6.862910 4.847298 46 H 4.573977 5.045087 6.138829 4.715866 3.720028 47 H 8.288871 8.727432 10.410873 8.628971 6.866786 48 H 7.047609 7.361032 8.504287 7.054874 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627303 6.793877 0.000000 19 C 1.383767 2.782776 7.988994 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501179 4.154213 6.828254 4.223150 4.787217 22 C 6.651564 7.277226 1.367455 8.006405 8.546604 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895877 7.766026 1.475713 9.249689 9.138942 25 C 4.674005 4.182135 7.305855 5.286749 4.844211 26 C 9.119981 9.130662 2.510378 10.485492 10.497982 27 C 8.066251 7.523128 2.483067 9.373276 8.901619 28 C 10.307834 10.118170 3.780685 11.666193 11.498526 29 C 9.384151 8.687923 3.762728 10.673057 10.054905 30 C 10.427946 9.922266 4.269927 11.753223 11.299916 31 C 11.775212 11.141319 5.705403 13.085528 12.508582 32 H 2.753702 3.842842 4.310542 3.980991 4.812557 33 H 4.137416 4.473399 3.607798 5.461303 5.725705 34 H 2.924686 4.164684 4.682018 4.205565 5.163175 35 H 4.574993 3.832645 4.105491 5.597502 4.991556 36 H 3.392032 2.997358 5.355285 4.177810 3.849481 37 H 4.569216 4.624476 4.322844 5.536298 5.579583 38 H 3.998263 2.880396 4.907307 5.047641 4.194140 39 H 3.349861 1.083013 6.583173 3.865744 2.146275 40 H 2.151708 3.865138 8.644303 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400900 4.638292 7.077386 4.050059 5.152046 43 H 7.568290 8.314307 2.211831 8.912762 9.570701 44 H 5.558701 4.721626 8.034099 6.054340 5.274919 45 H 9.259383 9.532733 2.740654 10.625301 10.872732 46 H 7.287486 6.550997 2.670796 8.552455 7.921232 47 H 11.248248 11.153817 4.655688 12.614217 12.531878 48 H 9.708687 8.758020 4.630040 10.943823 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877833 0.000000 23 C 4.794293 8.840243 0.000000 24 C 7.829203 2.538727 9.780054 0.000000 25 C 2.089991 7.711115 5.337750 8.006560 0.000000 26 C 8.953541 3.033743 11.087584 1.400235 9.207881 27 C 7.896398 3.763313 9.716020 1.400044 7.711784 28 C 9.981670 4.413859 12.185007 2.421472 10.024011 29 C 9.041961 4.946629 10.945719 2.421408 8.664093 30 C 10.022736 5.209762 12.122476 2.794415 9.778593 31 C 11.253505 6.621347 13.393862 4.229915 10.857434 32 H 4.831874 4.222484 4.841591 5.693525 5.970048 33 H 3.241121 3.836224 6.112126 4.600628 3.883502 34 H 2.645704 4.503996 5.151888 5.938357 4.135604 35 H 6.340306 4.877271 5.743011 4.911819 6.511194 36 H 6.021312 5.792499 4.343441 6.409718 6.494498 37 H 6.910462 4.659520 5.958472 5.393221 7.551613 38 H 3.708023 5.652626 5.092814 5.579089 3.189903 39 H 4.607746 7.257101 3.370057 7.384762 4.200481 40 H 4.708901 8.511642 2.161046 9.969450 6.012558 41 H 5.595799 9.416793 2.143682 9.809148 5.324043 42 H 1.080353 6.922712 4.875032 8.197988 3.149385 43 H 7.616034 1.079835 9.810047 2.943345 8.514858 44 H 3.134033 8.550263 5.900654 8.599040 1.080329 45 H 9.170583 2.746971 11.342236 2.161770 9.649701 46 H 7.207650 4.023316 8.800267 2.145806 6.904704 47 H 10.881909 5.078145 13.181347 3.404476 10.986215 48 H 9.309381 5.884896 11.086373 3.404585 8.693231 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805348 6.145131 8.074219 7.523546 8.389469 33 H 5.741815 4.806938 6.813649 6.043943 6.944184 34 H 7.004572 6.341827 8.210293 7.650823 8.495979 35 H 6.206995 4.750984 7.156724 5.931223 7.039633 36 H 7.668301 6.413836 8.735340 7.651710 8.729734 37 H 6.494838 5.649433 7.607968 6.896051 7.784642 38 H 6.938037 5.164298 7.776940 6.238441 7.474482 39 H 8.777689 6.964126 9.657515 8.036333 9.329510 40 H 11.147349 10.200533 12.376764 11.527528 12.552378 41 H 11.190846 9.444745 12.118791 10.519546 11.815036 42 H 9.254175 8.431582 10.364894 9.635146 10.538937 43 H 2.931805 4.299622 4.260699 5.300770 5.285362 44 H 9.803762 8.153972 10.512448 8.986897 10.140224 45 H 1.084404 3.401710 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257801 3.317157 0.000000 34 H 9.859864 2.596399 1.778836 0.000000 35 H 8.288866 3.058563 4.272295 4.725596 0.000000 36 H 10.016880 2.494691 4.740900 4.534356 1.776170 37 H 9.103501 2.476313 4.895684 4.856780 1.774556 38 H 8.640412 4.034845 2.565179 3.477635 3.474081 39 H 10.479690 4.295662 4.508391 4.620577 3.509665 40 H 13.911349 4.513893 6.141292 4.680249 6.475789 41 H 12.960242 5.787033 6.573648 6.163899 5.544902 42 H 11.818192 4.753981 3.635544 2.542192 6.738448 43 H 6.625753 5.158459 4.667479 5.278380 5.935428 44 H 11.123604 6.907353 4.773287 5.187206 7.119061 45 H 4.584178 6.831614 6.000107 7.059225 6.641269 46 H 4.599205 5.581958 4.260915 5.806688 3.945603 47 H 2.674588 8.949795 7.729696 9.069249 8.158044 48 H 2.675619 8.054470 6.493912 8.154142 6.175094 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811594 0.000000 39 H 3.131712 4.675439 2.403593 0.000000 40 H 4.990417 6.194788 6.024042 4.948079 0.000000 41 H 4.508948 6.276570 4.742867 2.495743 4.297129 42 H 6.247722 7.042050 4.524319 5.262457 4.303728 43 H 6.831700 5.626761 6.640891 8.315187 9.350479 44 H 7.181748 8.308138 3.714357 4.576924 6.810709 45 H 7.950975 6.659803 7.492093 9.290219 11.199490 46 H 5.617974 5.090204 4.205209 5.936275 9.431929 47 H 9.705046 8.495835 8.823664 10.718794 13.287643 48 H 7.919691 7.341745 6.292708 8.001153 11.855520 41 42 43 44 45 41 H 0.000000 42 H 6.050919 0.000000 43 H 10.459964 7.592922 0.000000 44 H 5.556146 4.165025 9.356932 0.000000 45 H 11.634946 9.349078 2.297768 10.327155 0.000000 46 H 8.420659 7.811835 4.764483 7.317336 4.293870 47 H 13.172284 11.218656 4.718797 11.484608 2.456189 48 H 10.454778 9.996369 6.316747 8.892779 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833299 0.0628131 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7637996940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7216556143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1295 818. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000223 -0.000002627 -0.000001896 2 9 0.000000165 -0.000001813 -0.000000550 3 9 -0.000000133 0.000001413 0.000000113 4 8 -0.000000120 0.000001089 0.000000419 5 7 0.000000263 -0.000001076 0.000002701 6 7 0.000000073 -0.000000351 -0.000001196 7 7 0.000000001 0.000000395 0.000003150 8 7 0.000000068 -0.000000676 0.000004149 9 7 -0.000000140 0.000001596 -0.000000123 10 6 0.000000053 0.000000106 0.000000158 11 6 0.000000012 -0.000000212 -0.000001277 12 6 0.000000179 -0.000001012 0.000001137 13 6 -0.000000128 0.000000555 -0.000000189 14 6 -0.000000064 0.000000795 -0.000002547 15 6 0.000000113 -0.000000903 -0.000001307 16 6 -0.000000037 -0.000000536 0.000000096 17 6 -0.000000214 0.000001797 0.000000406 18 6 -0.000000126 -0.000001133 -0.000001513 19 6 0.000000289 -0.000000230 0.000000011 20 6 -0.000000309 0.000002167 0.000000350 21 6 0.000000306 -0.000001271 0.000002874 22 6 0.000000394 -0.000002528 -0.000001362 23 6 -0.000000270 0.000001205 -0.000000137 24 6 0.000000107 -0.000000519 -0.000001010 25 6 -0.000000334 0.000000756 0.000004414 26 6 0.000000394 -0.000001242 -0.000001248 27 6 -0.000000083 0.000000810 -0.000000761 28 6 0.000000033 -0.000000849 -0.000000962 29 6 -0.000000168 0.000001287 -0.000000141 30 6 -0.000000000 0.000000663 -0.000000715 31 6 -0.000000409 0.000001086 -0.000000191 32 1 0.000000159 -0.000001050 -0.000001795 33 1 0.000000145 -0.000001147 0.000001288 34 1 0.000000294 -0.000002039 0.000000718 35 1 -0.000000230 0.000001701 -0.000002117 36 1 -0.000000143 0.000001346 -0.000002405 37 1 -0.000000123 0.000000583 -0.000003437 38 1 -0.000000232 0.000001396 0.000001458 39 1 -0.000000336 0.000002591 0.000000522 40 1 0.000000086 -0.000001028 -0.000000369 41 1 -0.000000459 0.000003203 0.000000488 42 1 0.000000340 -0.000002213 0.000002672 43 1 0.000000474 -0.000003330 -0.000001640 44 1 -0.000000080 0.000001214 0.000004967 45 1 0.000000294 -0.000002288 -0.000001837 46 1 -0.000000167 0.000001323 -0.000000190 47 1 0.000000172 -0.000001326 -0.000001370 48 1 -0.000000333 0.000002322 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000088 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 211 227 DE= 3.23D-11 DEPred=-3.78D-11 R=-8.54D-01 Trust test=-8.54D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00279 0.00311 0.00483 0.00538 Eigenvalues --- 0.00750 0.01016 0.01161 0.01529 0.01744 Eigenvalues --- 0.01775 0.01846 0.01885 0.02067 0.02100 Eigenvalues --- 0.02138 0.02152 0.02183 0.02195 0.02197 Eigenvalues --- 0.02214 0.02220 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02321 0.02365 0.02428 0.02499 Eigenvalues --- 0.02539 0.02796 0.02974 0.03976 0.04500 Eigenvalues --- 0.05004 0.05325 0.05584 0.05623 0.05666 Eigenvalues --- 0.05692 0.05890 0.06540 0.06903 0.07328 Eigenvalues --- 0.08121 0.08267 0.08605 0.09276 0.12506 Eigenvalues --- 0.13289 0.14693 0.15158 0.15509 0.15615 Eigenvalues --- 0.15919 0.15973 0.15991 0.16003 0.16022 Eigenvalues --- 0.16048 0.16064 0.16142 0.16454 0.16651 Eigenvalues --- 0.17580 0.19737 0.21145 0.21623 0.21856 Eigenvalues --- 0.22264 0.22761 0.22848 0.23272 0.23786 Eigenvalues --- 0.24240 0.24429 0.24483 0.24988 0.25118 Eigenvalues --- 0.25271 0.25511 0.25936 0.26708 0.27386 Eigenvalues --- 0.28418 0.29730 0.30344 0.31786 0.32404 Eigenvalues --- 0.32862 0.33739 0.33956 0.34403 0.34537 Eigenvalues --- 0.34689 0.34716 0.34859 0.35209 0.35391 Eigenvalues --- 0.35500 0.35544 0.35588 0.35653 0.35691 Eigenvalues --- 0.35734 0.36009 0.36097 0.36273 0.37120 Eigenvalues --- 0.37271 0.39995 0.41926 0.42170 0.42898 Eigenvalues --- 0.43293 0.43887 0.45155 0.45962 0.46485 Eigenvalues --- 0.46708 0.47273 0.47590 0.47850 0.48031 Eigenvalues --- 0.49567 0.49704 0.50860 0.51315 0.52274 Eigenvalues --- 0.53561 0.54013 0.55185 0.56282 0.62537 Eigenvalues --- 0.65321 0.68464 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.09935269D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64364 0.35636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11388 A38 2.18356 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00532 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.462586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710394 2.595242 2 9 0 -3.549827 -0.978225 1.772335 3 9 0 -6.993192 -0.951983 -1.392009 4 8 0 -0.814882 0.230077 -1.271361 5 7 0 -2.110077 2.017348 0.699218 6 7 0 1.553242 -1.056720 0.251091 7 7 0 -1.842794 2.724428 -0.423212 8 7 0 -3.649886 3.570807 0.627725 9 7 0 8.624517 1.004095 -1.666989 10 6 0 -1.512279 -0.225110 -0.138772 11 6 0 -0.879980 -1.585533 0.283927 12 6 0 -1.358410 0.815100 0.998542 13 6 0 -2.998292 -0.432522 -0.467525 14 6 0 -0.817016 -2.562813 -0.894339 15 6 0 0.486855 -1.414923 0.895934 16 6 0 -3.943197 -0.794306 0.490860 17 6 0 -3.470601 -0.256789 -1.768116 18 6 0 2.655279 -0.988013 1.077172 19 6 0 -5.286951 -0.974729 0.214123 20 6 0 -4.810343 -0.427862 -2.099000 21 6 0 -3.193746 2.528170 1.301873 22 6 0 2.412471 -1.306192 2.384743 23 6 0 -5.696822 -0.783849 -1.096125 24 6 0 3.949623 -0.574731 0.501325 25 6 0 -2.793017 3.643548 -0.419583 26 6 0 5.148110 -0.723161 1.210026 27 6 0 3.983966 -0.018712 -0.783115 28 6 0 6.352220 -0.316829 0.657984 29 6 0 5.182999 0.389089 -1.346120 30 6 0 6.372903 0.242806 -0.624778 31 6 0 7.618175 0.663663 -1.201699 32 1 0 -1.534010 -2.002962 1.054636 33 1 0 -0.303001 1.077053 1.095184 34 1 0 -1.721713 0.427241 1.949151 35 1 0 -0.154830 -2.176469 -1.669803 36 1 0 -1.811713 -2.712826 -1.320751 37 1 0 -0.436273 -3.529585 -0.556736 38 1 0 -1.005252 1.178540 -1.369911 39 1 0 -2.756058 0.014962 -2.535253 40 1 0 -5.984592 -1.252054 0.993873 41 1 0 -5.164910 -0.289052 -3.112959 42 1 0 -3.601813 2.117733 2.214115 43 1 0 3.096828 -1.312853 3.220000 44 1 0 -2.862535 4.390554 -1.196924 45 1 0 5.149727 -1.171001 2.197634 46 1 0 3.056674 0.090783 -1.332855 47 1 0 7.276201 -0.436371 1.212095 48 1 0 5.201959 0.821390 -2.340101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603213 4.266615 6.291530 0.000000 5 N 5.071098 3.492551 6.085636 2.958893 0.000000 6 N 2.560267 5.325567 8.703579 3.095434 4.803188 7 N 5.961721 4.630769 6.401653 2.828028 1.353237 8 N 7.154749 4.691890 5.976007 4.775380 2.188460 9 N 9.349832 12.805202 15.742132 9.479340 11.038892 10 C 3.851550 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116451 6.370362 2.391568 3.829668 12 C 3.661444 2.935486 6.370879 2.406269 1.449137 13 C 5.012203 2.370433 4.133248 2.419188 2.855184 14 C 3.922248 4.134045 6.402157 2.818224 5.018895 15 C 1.745966 4.153744 7.835822 3.016241 4.308507 16 C 5.231404 1.353050 3.587831 3.733784 3.362906 17 C 6.247539 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243933 9.959476 4.363642 5.646562 19 C 6.538400 2.333588 2.343382 4.863911 4.390942 20 C 7.394977 4.108410 2.353587 4.132987 4.593529 21 C 5.937459 3.555690 5.814143 4.190675 1.341071 22 C 1.716224 6.002633 10.141786 5.113025 5.860064 23 C 7.493170 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617088 11.111807 5.146906 6.593785 25 C 7.096660 5.170884 6.301269 4.036127 2.088695 26 C 4.708263 8.719825 12.419105 6.528645 7.775126 27 C 4.968183 8.013054 11.033574 4.830033 6.593952 28 C 6.082093 9.986479 13.516876 7.442367 8.778414 29 C 6.286813 9.373183 12.249907 6.000454 7.747489 30 C 6.761082 10.280936 13.441305 7.216819 8.767149 31 C 8.192486 11.673258 14.701653 8.444483 10.004241 32 H 2.777000 2.372488 6.073986 3.303615 4.076895 33 H 3.338482 3.901868 7.420362 2.565136 2.075203 34 H 3.336945 2.312704 6.391722 3.351554 2.059515 35 H 4.386438 4.980975 6.952679 2.527032 5.198398 36 H 4.789841 3.949311 5.472967 3.107538 5.152071 37 H 3.830193 4.650617 7.094710 3.845659 5.928533 38 H 5.213152 4.582598 6.355710 0.972386 2.491090 39 H 6.453406 4.491302 4.493918 2.326341 3.858580 40 H 6.945150 2.570809 2.607633 5.835572 5.078156 41 H 8.347633 5.191295 2.596875 4.752233 5.402237 42 H 5.814341 3.127751 5.824838 4.845490 2.128442 43 H 2.453392 6.810708 11.099972 6.152595 6.675061 44 H 8.044212 6.173544 6.755967 4.637671 3.129481 45 H 4.442694 8.712077 12.664280 7.040845 8.069422 46 H 4.894766 7.377726 10.103993 3.874548 5.876758 47 H 6.784173 10.854049 14.514228 8.489837 9.715246 48 H 7.107570 9.835878 12.359832 6.139562 8.008348 6 7 8 9 10 6 N 0.000000 7 N 5.126873 0.000000 8 N 6.973407 2.255306 0.000000 9 N 7.611105 10.680409 12.748125 0.000000 10 C 3.200155 2.981596 4.423332 10.324778 0.000000 11 C 2.490239 4.472451 5.863312 10.042297 1.558599 12 C 3.541201 2.429310 3.603095 10.334389 1.548933 13 C 4.649999 3.362064 4.201285 11.772523 1.536012 14 C 3.032894 5.406394 6.925542 10.122370 2.553259 15 C 1.296654 4.929669 6.483985 8.868019 2.546136 16 C 5.507921 4.198655 4.377097 12.877811 2.574836 17 C 5.473215 3.653242 4.519147 12.161083 2.547703 18 C 1.378992 6.022129 7.793584 6.865182 4.407844 19 C 6.840784 5.094328 4.849016 14.176857 3.864533 20 C 6.812753 4.642364 4.977053 13.517862 3.841982 21 C 6.040651 2.199887 1.322737 12.280402 3.533176 22 C 2.313651 6.499060 7.976490 7.768106 4.789627 23 C 7.379219 5.254936 5.111227 14.443801 4.328870 24 C 2.457148 6.729883 8.657598 5.389704 5.510385 25 C 6.436791 1.322013 1.355127 11.784855 4.084807 26 C 3.735491 7.964049 9.807240 4.831774 6.813816 27 C 2.838215 6.450231 8.552825 4.833434 5.537733 28 C 4.872699 8.807752 10.731111 3.509084 7.905288 29 C 4.220969 7.461055 9.593709 3.510732 6.830935 30 C 5.068042 8.584681 10.634879 2.595291 7.913990 31 C 6.469446 9.714048 11.779961 1.159790 9.234984 32 H 3.327489 4.962621 5.977131 10.938250 2.141368 33 H 2.951460 2.718517 4.199877 9.345347 2.163476 34 H 3.976289 3.304518 3.917400 10.975140 2.197464 35 H 2.803779 5.331229 7.108111 9.337716 2.827459 36 H 4.066485 5.510923 6.830775 11.083785 2.770463 37 H 3.275029 6.411615 7.883263 10.192391 3.500292 38 H 3.764297 1.996869 4.087491 9.635930 1.934687 39 H 5.242354 3.554711 4.842251 11.456429 2.710671 40 H 7.576860 5.913968 5.370745 15.019869 4.726423 41 H 7.552463 5.229938 5.584490 13.925206 4.710794 42 H 6.364370 3.227649 2.151829 12.875803 3.923154 43 H 3.355992 7.346598 8.722854 7.733450 5.805894 44 H 7.160211 2.101066 2.149709 11.985050 4.924147 45 H 4.091063 8.422503 10.118426 5.633873 7.122909 46 H 2.466973 5.636339 7.805919 5.652139 4.732964 47 H 5.836148 9.788818 11.652396 3.490275 8.894204 48 H 4.853319 7.544837 9.732546 3.492903 7.142969 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869158 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849598 4.491616 17 C 3.561988 3.642073 1.394810 3.622533 4.909164 18 C 3.672101 4.400806 5.887065 4.292282 2.217467 19 C 4.449646 4.387737 2.448794 4.871449 5.830564 20 C 4.739862 4.801621 2.438290 4.685711 6.164757 21 C 4.828279 2.528849 3.454659 6.032437 5.409213 22 C 3.915570 4.543233 6.178599 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197879 6.527206 24 C 4.939033 5.509453 7.016582 5.349878 3.585024 25 C 5.612301 3.474089 4.081517 6.530612 6.170597 26 C 6.159481 6.689227 8.322410 6.587518 4.722762 27 C 5.220295 5.693024 7.001626 5.434542 4.122910 28 C 7.352160 7.800708 9.418718 7.671512 5.972013 29 C 6.581482 6.961964 8.269250 6.702090 5.507724 30 C 7.534778 7.920598 9.396813 7.722635 6.301284 31 C 8.915414 9.243542 10.698131 9.036430 7.718568 32 H 1.093615 2.824085 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621739 34 H 2.744585 1.089074 2.865166 4.224256 3.062778 35 H 2.166127 4.185469 3.545716 1.090457 2.752220 36 H 2.171153 4.246276 2.708458 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223504 2.422061 2.716989 3.776152 3.753197 39 H 3.745534 3.883471 2.129417 3.619034 4.932960 40 H 5.164522 5.067021 3.424223 5.655729 6.474237 41 H 5.619637 5.710782 3.422446 5.384835 7.020061 42 H 4.984794 2.864844 3.749564 6.270972 5.561876 43 H 4.950746 5.414075 7.177975 5.814496 3.496235 44 H 6.468158 4.457167 4.879807 7.254311 7.021540 45 H 6.339675 6.909288 8.604571 6.862904 4.847297 46 H 4.573977 5.045097 6.138832 4.715860 3.720029 47 H 8.288870 8.727445 10.410877 8.628962 6.866785 48 H 7.047608 7.361047 8.504290 7.054864 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627305 6.793877 0.000000 19 C 1.383767 2.782776 7.988996 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154212 6.828259 4.223152 4.787217 22 C 6.651566 7.277226 1.367455 8.006407 8.546605 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895881 7.766027 1.475713 9.249691 9.138942 25 C 4.674009 4.182139 7.305858 5.286754 4.844216 26 C 9.119985 9.130663 2.510378 10.485495 10.497982 27 C 8.066255 7.523129 2.483067 9.373279 8.901619 28 C 10.307838 10.118171 3.780685 11.666197 11.498526 29 C 9.384155 8.687924 3.762728 10.673060 10.054905 30 C 10.427951 9.922267 4.269927 11.753227 11.299916 31 C 11.775218 11.141320 5.705403 13.085532 12.508582 32 H 2.753703 3.842843 4.310542 3.980992 4.812559 33 H 4.137416 4.473400 3.607803 5.461303 5.725706 34 H 2.924685 4.164683 4.682024 4.205564 5.163174 35 H 4.574993 3.832646 4.105486 5.597501 4.991557 36 H 3.392031 2.997359 5.355281 4.177810 3.849482 37 H 4.569215 4.624476 4.322840 5.536297 5.579583 38 H 3.998263 2.880396 4.907307 5.047641 4.194140 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644306 1.082415 3.409401 41 H 3.838668 2.163406 8.899500 3.399194 1.083096 42 H 3.400900 4.638290 7.077393 4.050059 5.152044 43 H 7.568293 8.314307 2.211831 8.912765 9.570701 44 H 5.558706 4.721631 8.034100 6.054347 5.274925 45 H 9.259386 9.532733 2.740654 10.625304 10.872732 46 H 7.287490 6.550997 2.670796 8.552457 7.921232 47 H 11.248253 11.153818 4.655688 12.614221 12.531878 48 H 9.708691 8.758021 4.630040 10.943826 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 4.794294 8.840244 0.000000 24 C 7.829214 2.538727 9.780055 0.000000 25 C 2.089990 7.711113 5.337756 8.006569 0.000000 26 C 8.953554 3.033744 11.087586 1.400235 9.207891 27 C 7.896412 3.763313 9.716021 1.400044 7.711796 28 C 9.981687 4.413860 12.185008 2.421472 10.024026 29 C 9.041979 4.946629 10.945720 2.421408 8.664110 30 C 10.022756 5.209763 12.122477 2.794415 9.778611 31 C 11.253528 6.621348 13.393864 4.229915 10.857455 32 H 4.831874 4.222485 4.841593 5.693525 5.970050 33 H 3.241121 3.836223 6.112127 4.600639 3.883502 34 H 2.645704 4.503999 5.151887 5.938367 4.135604 35 H 6.340307 4.877269 5.743011 4.911811 6.511196 36 H 6.021312 5.792498 4.343441 6.409712 6.494501 37 H 6.910461 4.659519 5.958472 5.393212 7.551615 38 H 3.708023 5.652624 5.092814 5.579093 3.189904 39 H 4.607745 7.257099 3.370057 7.384761 4.200483 40 H 4.708904 8.511645 2.161045 9.969453 6.012563 41 H 5.595799 9.416793 2.143682 9.809147 5.324048 42 H 1.080353 6.922715 4.875031 8.198000 3.149385 43 H 7.616035 1.079835 9.810049 2.943345 8.514854 44 H 3.134033 8.550259 5.900661 8.599047 1.080329 45 H 9.170593 2.746972 11.342238 2.161770 9.649709 46 H 7.207661 4.023316 8.800268 2.145806 6.904714 47 H 10.881928 5.078146 13.181349 3.404476 10.986231 48 H 9.309400 5.884896 11.086374 3.404585 8.693250 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805347 6.145131 8.074218 7.523546 8.389468 33 H 5.741826 4.806953 6.813664 6.043960 6.944201 34 H 7.004584 6.341839 8.210307 7.650837 8.495995 35 H 6.206987 4.750974 7.156714 5.931212 7.039621 36 H 7.668294 6.413829 8.735331 7.651700 8.729724 37 H 6.494828 5.649424 7.607956 6.896039 7.784628 38 H 6.938041 5.164304 7.776946 6.238450 7.474490 39 H 8.777688 6.964125 9.657514 8.036332 9.329510 40 H 11.147353 10.200537 12.376768 11.527532 12.552382 41 H 11.190845 9.444743 12.118790 10.519544 11.815034 42 H 9.254189 8.431597 10.364912 9.635165 10.538957 43 H 2.931806 4.299622 4.260700 5.300770 5.285362 44 H 9.803771 8.153983 10.512462 8.986913 10.140240 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257820 3.317155 0.000000 34 H 9.859881 2.596397 1.778836 0.000000 35 H 8.288852 3.058563 4.272295 4.725596 0.000000 36 H 10.016868 2.494692 4.740900 4.534356 1.776170 37 H 9.103485 2.476313 4.895683 4.856779 1.774556 38 H 8.640422 4.034845 2.565180 3.477635 3.474081 39 H 10.479689 4.295663 4.508391 4.620576 3.509667 40 H 13.911354 4.513894 6.141292 4.680248 6.475788 41 H 12.960241 5.787035 6.573649 6.163898 5.544903 42 H 11.818216 4.753980 3.635544 2.542193 6.738447 43 H 6.625754 5.158460 4.667476 5.278383 5.935426 44 H 11.123625 6.907355 4.773286 5.187207 7.119064 45 H 4.584179 6.831613 6.000115 7.059235 6.641261 46 H 4.599205 5.581958 4.260929 5.806698 3.945595 47 H 2.674588 8.949794 7.729711 9.069263 8.158032 48 H 2.675619 8.054469 6.493931 8.154157 6.175082 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974358 4.811594 0.000000 39 H 3.131713 4.675440 2.403592 0.000000 40 H 4.990416 6.194786 6.024042 4.948079 0.000000 41 H 4.508948 6.276570 4.742867 2.495743 4.297129 42 H 6.247722 7.042049 4.524318 5.262455 4.303729 43 H 6.831700 5.626761 6.640888 8.315185 9.350483 44 H 7.181752 8.308140 3.714358 4.576928 6.810716 45 H 7.950968 6.659794 7.492095 9.290218 11.199493 46 H 5.617968 5.090197 4.205215 5.936275 9.431932 47 H 9.705037 8.495822 8.823671 10.718794 13.287648 48 H 7.919681 7.341732 6.292718 8.001153 11.855525 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459964 7.592926 0.000000 44 H 5.556153 4.165025 9.356927 0.000000 45 H 11.634945 9.349090 2.297770 10.327161 0.000000 46 H 8.420658 7.811847 4.764483 7.317345 4.293870 47 H 13.172283 11.218676 4.718799 11.484622 2.456189 48 H 10.454777 9.996389 6.316747 8.892798 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628130 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7634022870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7212582176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3138 2858. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000272 -0.000002705 -0.000001928 2 9 0.000000217 -0.000001797 -0.000000488 3 9 -0.000000194 0.000001471 0.000000111 4 8 -0.000000165 0.000001202 0.000000436 5 7 0.000000038 -0.000000911 0.000002794 6 7 -0.000000151 -0.000000316 -0.000001150 7 7 0.000000076 0.000000273 0.000002982 8 7 0.000000272 -0.000000743 0.000004261 9 7 -0.000000230 0.000001710 -0.000000041 10 6 0.000000014 0.000000066 0.000000144 11 6 0.000000097 -0.000000229 -0.000001276 12 6 0.000000188 -0.000001077 0.000001097 13 6 -0.000000103 0.000000494 -0.000000035 14 6 -0.000000110 0.000000879 -0.000002443 15 6 0.000000137 -0.000000930 -0.000001398 16 6 0.000000057 -0.000000505 -0.000000081 17 6 -0.000000204 0.000001760 0.000000367 18 6 0.000000100 -0.000001119 -0.000001445 19 6 0.000000113 -0.000000174 -0.000000078 20 6 -0.000000280 0.000002158 0.000000310 21 6 0.000000290 -0.000001175 0.000002959 22 6 0.000000350 -0.000002548 -0.000001407 23 6 -0.000000215 0.000001159 0.000000011 24 6 0.000000101 -0.000000562 -0.000001062 25 6 -0.000000420 0.000000702 0.000004315 26 6 0.000000306 -0.000001298 -0.000001303 27 6 -0.000000070 0.000000758 -0.000000639 28 6 0.000000066 -0.000000739 -0.000001050 29 6 -0.000000170 0.000001299 -0.000000188 30 6 -0.000000105 0.000000625 -0.000000590 31 6 -0.000000196 0.000001068 -0.000000286 32 1 0.000000160 -0.000001067 -0.000001790 33 1 0.000000145 -0.000001135 0.000001249 34 1 0.000000296 -0.000001979 0.000000719 35 1 -0.000000251 0.000001670 -0.000002113 36 1 -0.000000181 0.000001340 -0.000002424 37 1 -0.000000113 0.000000561 -0.000003458 38 1 -0.000000190 0.000001396 0.000001426 39 1 -0.000000344 0.000002558 0.000000491 40 1 0.000000108 -0.000000980 -0.000000355 41 1 -0.000000443 0.000003190 0.000000497 42 1 0.000000381 -0.000002215 0.000002703 43 1 0.000000494 -0.000003344 -0.000001627 44 1 -0.000000097 0.000001188 0.000004955 45 1 0.000000293 -0.000002305 -0.000001815 46 1 -0.000000181 0.000001289 -0.000000229 47 1 0.000000164 -0.000001288 -0.000001349 48 1 -0.000000322 0.000002326 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004955 RMS 0.000001368 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 0.000000083 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 162 163 211 228 DE= 9.09D-12 DEPred=-9.46D-12 R=-9.61D-01 Trust test=-9.61D-01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00206 0.00253 0.00288 0.00455 0.00496 Eigenvalues --- 0.00665 0.01009 0.01132 0.01417 0.01609 Eigenvalues --- 0.01743 0.01802 0.01882 0.02053 0.02100 Eigenvalues --- 0.02132 0.02151 0.02180 0.02188 0.02198 Eigenvalues --- 0.02209 0.02219 0.02236 0.02262 0.02274 Eigenvalues --- 0.02280 0.02313 0.02318 0.02374 0.02498 Eigenvalues --- 0.02534 0.02755 0.02836 0.03980 0.04466 Eigenvalues --- 0.04970 0.05317 0.05581 0.05623 0.05664 Eigenvalues --- 0.05689 0.05887 0.06492 0.06786 0.07237 Eigenvalues --- 0.08000 0.08262 0.08632 0.09275 0.12481 Eigenvalues --- 0.13166 0.14687 0.15203 0.15460 0.15560 Eigenvalues --- 0.15911 0.15945 0.15991 0.16003 0.16024 Eigenvalues --- 0.16045 0.16063 0.16130 0.16355 0.16574 Eigenvalues --- 0.17442 0.19777 0.20996 0.21599 0.21851 Eigenvalues --- 0.22070 0.22711 0.22802 0.23222 0.23785 Eigenvalues --- 0.24238 0.24421 0.24460 0.24981 0.25156 Eigenvalues --- 0.25247 0.25530 0.25923 0.26594 0.27395 Eigenvalues --- 0.28412 0.29612 0.30422 0.31763 0.32381 Eigenvalues --- 0.32936 0.33737 0.33951 0.34381 0.34536 Eigenvalues --- 0.34675 0.34728 0.34825 0.35224 0.35395 Eigenvalues --- 0.35497 0.35528 0.35583 0.35625 0.35695 Eigenvalues --- 0.35728 0.36043 0.36089 0.36308 0.37096 Eigenvalues --- 0.37414 0.40055 0.41912 0.42165 0.42846 Eigenvalues --- 0.43323 0.43889 0.45256 0.45943 0.46514 Eigenvalues --- 0.46701 0.47268 0.47575 0.47861 0.48081 Eigenvalues --- 0.49691 0.49795 0.50642 0.51311 0.52770 Eigenvalues --- 0.53567 0.54264 0.55432 0.56668 0.62862 Eigenvalues --- 0.65297 0.68899 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.77880768D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49030 0.50970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 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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 0.000020 0.000004 NO Predicted change in Energy=-1.697354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710401 2.595237 2 9 0 -3.549825 -0.978224 1.772333 3 9 0 -6.993196 -0.951960 -1.392004 4 8 0 -0.814880 0.230073 -1.271364 5 7 0 -2.110071 2.017342 0.699222 6 7 0 1.553242 -1.056730 0.251086 7 7 0 -1.842793 2.724424 -0.423208 8 7 0 -3.649879 3.570803 0.627740 9 7 0 8.624513 1.004114 -1.666980 10 6 0 -1.512278 -0.225114 -0.138775 11 6 0 -0.879981 -1.585540 0.283920 12 6 0 -1.358403 0.815093 0.998541 13 6 0 -2.998292 -0.432522 -0.467527 14 6 0 -0.817018 -2.562817 -0.894348 15 6 0 0.486854 -1.414932 0.895928 16 6 0 -3.943197 -0.794302 0.490860 17 6 0 -3.470601 -0.256785 -1.768117 18 6 0 2.655278 -0.988019 1.077169 19 6 0 -5.286952 -0.974718 0.214125 20 6 0 -4.810345 -0.427851 -2.098999 21 6 0 -3.193736 2.528163 1.301883 22 6 0 2.412468 -1.306197 2.384740 23 6 0 -5.696824 -0.783834 -1.096122 24 6 0 3.949622 -0.574735 0.501322 25 6 0 -2.793015 3.643544 -0.419572 26 6 0 5.148103 -0.723129 1.210040 27 6 0 3.983969 -0.018748 -0.783131 28 6 0 6.352213 -0.316791 0.658000 29 6 0 5.183002 0.389056 -1.346134 30 6 0 6.372901 0.242811 -0.624776 31 6 0 7.618172 0.663675 -1.201694 32 1 0 -1.534011 -2.002970 1.054628 33 1 0 -0.302995 1.077044 1.095180 34 1 0 -1.721704 0.427232 1.949150 35 1 0 -0.154830 -2.176473 -1.669810 36 1 0 -1.811716 -2.712825 -1.320762 37 1 0 -0.436279 -3.529591 -0.556748 38 1 0 -1.005251 1.178536 -1.369914 39 1 0 -2.756059 0.014963 -2.535254 40 1 0 -5.984593 -1.252039 0.993876 41 1 0 -5.164913 -0.289037 -3.112956 42 1 0 -3.601800 2.117726 2.214126 43 1 0 3.096824 -1.312858 3.219998 44 1 0 -2.862536 4.390552 -1.196912 45 1 0 5.149717 -1.170942 2.197660 46 1 0 3.056681 0.090719 -1.332883 47 1 0 7.276190 -0.436304 1.212124 48 1 0 5.201965 0.821332 -2.340126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603210 4.266615 6.291530 0.000000 5 N 5.071089 3.492546 6.085630 2.958894 0.000000 6 N 2.560267 5.325566 8.703581 3.095435 4.803186 7 N 5.961716 4.630763 6.401642 2.828030 1.353237 8 N 7.154739 4.691881 5.975995 4.775383 2.188460 9 N 9.349832 12.805197 15.742131 9.479335 11.038879 10 C 3.851547 2.893287 5.669158 1.405815 2.467429 11 C 2.835540 3.116452 6.370365 2.391568 3.829668 12 C 3.661436 2.935485 6.370877 2.406269 1.449137 13 C 5.012200 2.370433 4.133248 2.419188 2.855183 14 C 3.922251 4.134049 6.402164 2.818223 5.018895 15 C 1.745966 4.153744 7.835824 3.016241 4.308505 16 C 5.231400 1.353049 3.587831 3.733784 3.362901 17 C 6.247537 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243930 9.959476 4.363640 5.646555 19 C 6.538397 2.333588 2.343382 4.863910 4.390935 20 C 7.394975 4.108410 2.353587 4.132987 4.593527 21 C 5.937448 3.555682 5.814136 4.190677 1.341070 22 C 1.716224 6.002628 10.141785 5.113022 5.860054 23 C 7.493168 3.588235 1.340296 4.989198 4.892305 24 C 3.982660 7.617085 11.111807 5.146903 6.593778 25 C 7.096654 5.170875 6.301254 4.036130 2.088695 26 C 4.708263 8.719817 12.419105 6.528639 7.775102 27 C 4.968185 8.013055 11.033575 4.830035 6.593964 28 C 6.082093 9.986471 13.516875 7.442361 8.778390 29 C 6.286814 9.373184 12.249908 6.000455 7.747497 30 C 6.761082 10.280931 13.441304 7.216816 8.767139 31 C 8.192486 11.673253 14.701652 8.444479 10.004229 32 H 2.777000 2.372491 6.073989 3.303615 4.076895 33 H 3.338477 3.901868 7.420360 2.565134 2.075203 34 H 3.336934 2.312704 6.391723 3.351554 2.059514 35 H 4.386439 4.980979 6.952688 2.527032 5.198400 36 H 4.789844 3.949317 5.472976 3.107535 5.152070 37 H 3.830199 4.650620 7.094716 3.845659 5.928533 38 H 5.213150 4.582596 6.355705 0.972386 2.491093 39 H 6.453404 4.491302 4.493918 2.326341 3.858582 40 H 6.945148 2.570810 2.607633 5.835572 5.078148 41 H 8.347631 5.191295 2.596876 4.752234 5.402236 42 H 5.814328 3.127745 5.824836 4.845492 2.128442 43 H 2.453392 6.810702 11.099969 6.152593 6.675050 44 H 8.044207 6.173535 6.755949 4.637674 3.129481 45 H 4.442693 8.712066 12.664280 7.040837 8.069386 46 H 4.894768 7.377732 10.103995 3.874557 5.876789 47 H 6.784172 10.854037 14.514227 8.489829 9.715212 48 H 7.107572 9.835882 12.359833 6.139566 8.008368 6 7 8 9 10 6 N 0.000000 7 N 5.126874 0.000000 8 N 6.973405 2.255307 0.000000 9 N 7.611106 10.680399 12.748111 0.000000 10 C 3.200154 2.981596 4.423332 10.324773 0.000000 11 C 2.490239 4.472452 5.863311 10.042297 1.558599 12 C 3.541198 2.429310 3.603095 10.334377 1.548933 13 C 4.649999 3.362060 4.201283 11.772519 1.536012 14 C 3.032895 5.406394 6.925543 10.122375 2.553259 15 C 1.296654 4.929669 6.483983 8.868020 2.546136 16 C 5.507921 4.198648 4.377089 12.877807 2.574836 17 C 5.473216 3.653238 4.519147 12.161081 2.547703 18 C 1.378992 6.022126 7.793577 6.865182 4.407841 19 C 6.840785 5.094318 4.849004 14.176854 3.864532 20 C 6.812754 4.642357 4.977049 13.517861 3.841982 21 C 6.040648 2.199888 1.322736 12.280387 3.533177 22 C 2.313651 6.499055 7.976479 7.768107 4.789624 23 C 7.379221 5.254926 5.111217 14.443800 4.328870 24 C 2.457148 6.729879 8.657590 5.389704 5.510382 25 C 6.436793 1.322013 1.355127 11.784845 4.084807 26 C 3.735494 7.964028 9.807212 4.831774 6.813809 27 C 2.838212 6.450247 8.552840 4.833434 5.537735 28 C 4.872701 8.807731 10.731083 3.509084 7.905281 29 C 4.220968 7.461067 9.593720 3.510732 6.830936 30 C 5.068042 8.584675 10.634868 2.595290 7.913987 31 C 6.469446 9.714040 11.779948 1.159790 9.234979 32 H 3.327488 4.962620 5.977129 10.938250 2.141368 33 H 2.951457 2.718518 4.199877 9.345333 2.163476 34 H 3.976284 3.304517 3.917400 10.975126 2.197464 35 H 2.803778 5.331231 7.108114 9.337719 2.827461 36 H 4.066484 5.510920 6.830774 11.083789 2.770462 37 H 3.275032 6.411616 7.883262 10.192402 3.500292 38 H 3.764298 1.996871 4.087494 9.635924 1.934686 39 H 5.242355 3.554711 4.842255 11.456428 2.710671 40 H 7.576861 5.913957 5.370731 15.019865 4.726423 41 H 7.552465 5.229931 5.584487 13.925206 4.710794 42 H 6.364365 3.227649 2.151829 12.875785 3.923155 43 H 3.355993 7.346591 8.722840 7.733451 5.805890 44 H 7.160214 2.101066 2.149709 11.985042 4.924147 45 H 4.091068 8.422471 10.118383 5.633872 7.122900 46 H 2.466967 5.636378 7.805957 5.652138 4.732972 47 H 5.836152 9.788787 11.652356 3.490275 8.894195 48 H 4.853317 7.544863 9.732573 3.492903 7.142972 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909782 3.078683 0.000000 15 C 1.507282 2.896293 3.869158 2.494556 0.000000 16 C 3.170516 3.086915 1.393641 3.849602 4.491616 17 C 3.561989 3.642073 1.394810 3.622535 4.909164 18 C 3.672101 4.400799 5.887063 4.292285 2.217468 19 C 4.449648 4.387735 2.448794 4.871456 5.830565 20 C 4.739864 4.801621 2.438290 4.685715 6.164758 21 C 4.828278 2.528849 3.454659 6.032438 5.409210 22 C 3.915570 4.543224 6.178596 4.770859 2.436467 23 C 5.074370 5.076029 2.792961 5.197884 6.527207 24 C 4.939034 5.509444 7.016580 5.349881 3.585025 25 C 5.612301 3.474089 4.081513 6.530612 6.170597 26 C 6.159485 6.689207 8.322406 6.587532 4.722764 27 C 5.220292 5.693030 7.001627 5.434532 4.122909 28 C 7.352162 7.800688 9.418713 7.671525 5.972014 29 C 6.581479 6.961967 8.269251 6.702082 5.507723 30 C 7.534778 7.920588 9.396810 7.722639 6.301285 31 C 8.915414 9.243531 10.698128 9.036434 7.718569 32 H 1.093615 2.824086 2.631992 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179836 2.621738 34 H 2.744584 1.089074 2.865167 4.224256 3.062773 35 H 2.166128 4.185469 3.545719 1.090457 2.752220 36 H 2.171153 4.246276 2.708460 1.092591 3.446979 37 H 2.164008 4.705902 4.020411 1.092515 2.726578 38 H 3.223504 2.422062 2.716987 3.776151 3.753198 39 H 3.745534 3.883471 2.129417 3.619033 4.932960 40 H 5.164525 5.067019 3.424223 5.655736 6.474238 41 H 5.619638 5.710782 3.422446 5.384839 7.020062 42 H 4.984794 2.864844 3.749566 6.270973 5.561871 43 H 4.950746 5.414064 7.177971 5.814499 3.496235 44 H 6.468157 4.457167 4.879802 7.254311 7.021541 45 H 6.339681 6.909259 8.604565 6.862927 4.847301 46 H 4.573970 5.045119 6.138837 4.715836 3.720026 47 H 8.288874 8.727418 10.410870 8.628981 6.866788 48 H 7.047604 7.361058 8.504293 7.054849 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627303 6.793876 0.000000 19 C 1.383767 2.782776 7.988995 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501175 4.154213 6.828251 4.223144 4.787216 22 C 6.651563 7.277224 1.367456 8.006404 8.546603 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895879 7.766026 1.475713 9.249690 9.138942 25 C 4.674000 4.182135 7.305854 5.286741 4.844207 26 C 9.119979 9.130661 2.510379 10.485491 10.497982 27 C 8.066256 7.523130 2.483068 9.373280 8.901620 28 C 10.307833 10.118168 3.780685 11.666193 11.498525 29 C 9.384156 8.687924 3.762728 10.673060 10.054906 30 C 10.427948 9.922266 4.269927 11.753225 11.299916 31 C 11.775214 11.141318 5.705403 13.085530 12.508581 32 H 2.753705 3.842843 4.310542 3.980994 4.812560 33 H 4.137416 4.473399 3.607795 5.461302 5.725705 34 H 2.924686 4.164685 4.682014 4.205564 5.163176 35 H 4.574999 3.832650 4.105487 5.597509 4.991563 36 H 3.392037 2.997359 5.355283 4.177817 3.849485 37 H 4.569219 4.624477 4.322846 5.536303 5.579586 38 H 3.998261 2.880393 4.907306 5.047637 4.194136 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644305 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400897 4.638294 7.077383 4.050055 5.152047 43 H 7.568288 8.314304 2.211832 8.912761 9.570699 44 H 5.558696 4.721626 8.034099 6.054332 5.274914 45 H 9.259379 9.532731 2.740655 10.625299 10.872732 46 H 7.287495 6.551000 2.670796 8.552462 7.921234 47 H 11.248245 11.153815 4.655688 12.614215 12.531877 48 H 9.708694 8.758022 4.630041 10.943828 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877821 0.000000 23 C 4.794289 8.840242 0.000000 24 C 7.829204 2.538728 9.780055 0.000000 25 C 2.089990 7.711106 5.337743 8.006565 0.000000 26 C 8.953526 3.033742 11.087584 1.400236 9.207868 27 C 7.896423 3.763316 9.716022 1.400044 7.711814 28 C 9.981658 4.413859 12.185006 2.421472 10.024002 29 C 9.041986 4.946631 10.945721 2.421408 8.664125 30 C 10.022744 5.209764 12.122476 2.794416 9.778604 31 C 11.253514 6.621348 13.393862 4.229915 10.857447 32 H 4.831873 4.222485 4.841595 5.693525 5.970049 33 H 3.241120 3.836214 6.112125 4.600629 3.883503 34 H 2.645703 4.503986 5.151888 5.938357 4.135603 35 H 6.340309 4.877271 5.743019 4.911813 6.511199 36 H 6.021313 5.792501 4.343448 6.409714 6.494499 37 H 6.910461 4.659527 5.958476 5.393220 7.551615 38 H 3.708026 5.652621 5.092810 5.579091 3.189908 39 H 4.607750 7.257098 3.370057 7.384761 4.200485 40 H 4.708894 8.511642 2.161046 9.969452 6.012548 41 H 5.595799 9.416792 2.143682 9.809148 5.324041 42 H 1.080353 6.922700 4.875030 8.197988 3.149384 43 H 7.616020 1.079835 9.810046 2.943346 8.514845 44 H 3.134032 8.550254 5.900645 8.599045 1.080329 45 H 9.170552 2.746967 11.342236 2.161771 9.649672 46 H 7.207694 4.023320 8.800270 2.145806 6.904755 47 H 10.881888 5.078143 13.181346 3.404476 10.986195 48 H 9.309421 5.884899 11.086376 3.404585 8.693281 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145128 8.074221 7.523544 8.389468 33 H 5.741801 4.806961 6.813640 6.043964 6.944189 34 H 7.004560 6.341843 8.210285 7.650838 8.495983 35 H 6.207000 4.750961 7.156726 5.931202 7.039623 36 H 7.668307 6.413818 8.735343 7.651692 8.729727 37 H 6.494852 5.649413 7.607978 6.896032 7.784637 38 H 6.938031 5.164313 7.776936 6.238455 7.474486 39 H 8.777687 6.964125 9.657513 8.036332 9.329509 40 H 11.147349 10.200538 12.376764 11.527533 12.552380 41 H 11.190846 9.444744 12.118791 10.519545 11.815035 42 H 9.254158 8.431605 10.364882 9.635170 10.538943 43 H 2.931801 4.299627 4.260697 5.300775 5.285364 44 H 9.803749 8.154004 10.512439 8.986930 10.140236 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257807 3.317158 0.000000 34 H 9.859868 2.596398 1.778836 0.000000 35 H 8.288855 3.058563 4.272294 4.725595 0.000000 36 H 10.016871 2.494693 4.740899 4.534356 1.776170 37 H 9.103495 2.476312 4.895684 4.856778 1.774556 38 H 8.640417 4.034845 2.565180 3.477636 3.474081 39 H 10.479688 4.295662 4.508391 4.620578 3.509669 40 H 13.911351 4.513897 6.141290 4.680248 6.475796 41 H 12.960241 5.787036 6.573647 6.163900 5.544909 42 H 11.818200 4.753980 3.635543 2.542192 6.738450 43 H 6.625755 5.158460 4.667467 5.278369 5.935428 44 H 11.123618 6.907354 4.773287 5.187206 7.119067 45 H 4.584178 6.831619 6.000081 7.059203 6.641283 46 H 4.599205 5.581953 4.260956 5.806716 3.945565 47 H 2.674588 8.949798 7.729679 9.069234 8.158051 48 H 2.675619 8.054466 6.493943 8.154165 6.175064 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974354 4.811594 0.000000 39 H 3.131709 4.675439 2.403590 0.000000 40 H 4.990425 6.194793 6.024038 4.948079 0.000000 41 H 4.508951 6.276573 4.742864 2.495744 4.297129 42 H 6.247724 7.042049 4.524321 5.262461 4.303723 43 H 6.831703 5.626770 6.640885 8.315183 9.350478 44 H 7.181749 8.308140 3.714361 4.576928 6.810699 45 H 7.950990 6.659831 7.492081 9.290217 11.199488 46 H 5.617944 5.090167 4.205236 5.936276 9.431937 47 H 9.705055 8.495853 8.823656 10.718792 13.287642 48 H 7.919665 7.341715 6.292730 8.001153 11.855527 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459963 7.592907 0.000000 44 H 5.556142 4.165024 9.356919 0.000000 45 H 11.634948 9.349046 2.297757 10.327126 0.000000 46 H 8.420658 7.811876 4.764490 7.317389 4.293871 47 H 13.172284 11.218634 4.718793 11.484588 2.456188 48 H 10.454777 9.996406 6.316753 8.892832 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833303 0.0628130 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7640108052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7218667177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3422 3117. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000472 -0.000002702 -0.000001561 2 9 0.000000250 -0.000001833 -0.000000391 3 9 -0.000000096 0.000001437 0.000000102 4 8 -0.000000239 0.000001255 0.000000447 5 7 0.000000358 -0.000000791 0.000002188 6 7 0.000000292 -0.000000234 -0.000001329 7 7 -0.000000365 0.000000507 0.000003260 8 7 -0.000000096 -0.000000498 0.000004076 9 7 -0.000000122 0.000001594 -0.000000158 10 6 0.000000032 0.000000209 -0.000000016 11 6 -0.000000037 -0.000000371 -0.000001486 12 6 0.000000079 -0.000000927 0.000001195 13 6 -0.000000017 0.000000479 0.000000163 14 6 -0.000000115 0.000000908 -0.000002382 15 6 0.000000080 -0.000000947 -0.000001423 16 6 -0.000000041 -0.000000497 -0.000000185 17 6 -0.000000317 0.000001789 0.000000229 18 6 0.000000137 -0.000001155 -0.000001126 19 6 0.000000089 -0.000000228 -0.000000172 20 6 -0.000000253 0.000002172 0.000000362 21 6 0.000000232 -0.000001415 0.000003312 22 6 0.000000289 -0.000002457 -0.000001735 23 6 -0.000000241 0.000001130 0.000000063 24 6 -0.000000013 -0.000000571 -0.000001043 25 6 0.000000346 0.000000406 0.000004124 26 6 0.000000064 -0.000001277 -0.000001351 27 6 -0.000000110 0.000000665 -0.000000386 28 6 0.000000159 -0.000000780 -0.000001115 29 6 -0.000000193 0.000001348 -0.000000261 30 6 -0.000000026 0.000000569 -0.000000577 31 6 -0.000000279 0.000001154 -0.000000175 32 1 0.000000071 -0.000001088 -0.000001729 33 1 0.000000166 -0.000001140 0.000001245 34 1 0.000000283 -0.000002093 0.000000836 35 1 -0.000000217 0.000001715 -0.000002134 36 1 -0.000000203 0.000001341 -0.000002423 37 1 -0.000000087 0.000000551 -0.000003430 38 1 -0.000000170 0.000001363 0.000001478 39 1 -0.000000341 0.000002601 0.000000484 40 1 0.000000127 -0.000001005 -0.000000369 41 1 -0.000000419 0.000003194 0.000000532 42 1 0.000000295 -0.000002360 0.000002847 43 1 0.000000336 -0.000003348 -0.000001729 44 1 -0.000000148 0.000001245 0.000004974 45 1 0.000000326 -0.000002277 -0.000001858 46 1 -0.000000188 0.000001355 -0.000000213 47 1 0.000000164 -0.000001340 -0.000001383 48 1 -0.000000314 0.000002348 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000065 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 162 163 211 229 DE= -4.37D-11 DEPred=-1.70D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00273 0.00282 0.00309 0.00480 0.00515 Eigenvalues --- 0.00669 0.01018 0.01152 0.01524 0.01750 Eigenvalues --- 0.01765 0.01839 0.01886 0.02068 0.02101 Eigenvalues --- 0.02137 0.02151 0.02183 0.02194 0.02198 Eigenvalues --- 0.02213 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02283 0.02319 0.02368 0.02427 0.02501 Eigenvalues --- 0.02537 0.02789 0.02936 0.03955 0.04503 Eigenvalues --- 0.04993 0.05318 0.05581 0.05615 0.05654 Eigenvalues --- 0.05686 0.05895 0.06525 0.06868 0.07272 Eigenvalues --- 0.08089 0.08266 0.08521 0.09272 0.12502 Eigenvalues --- 0.13230 0.14694 0.15108 0.15505 0.15617 Eigenvalues --- 0.15915 0.15959 0.15992 0.16003 0.16024 Eigenvalues --- 0.16046 0.16060 0.16139 0.16410 0.16580 Eigenvalues --- 0.17569 0.19779 0.20675 0.21613 0.21860 Eigenvalues --- 0.22271 0.22728 0.22836 0.23233 0.23777 Eigenvalues --- 0.24215 0.24407 0.24450 0.24980 0.25105 Eigenvalues --- 0.25256 0.25510 0.25963 0.26676 0.27403 Eigenvalues --- 0.28402 0.29715 0.30046 0.31780 0.32360 Eigenvalues --- 0.32743 0.33657 0.33773 0.34395 0.34531 Eigenvalues --- 0.34664 0.34694 0.34838 0.35077 0.35390 Eigenvalues --- 0.35498 0.35535 0.35544 0.35595 0.35668 Eigenvalues --- 0.35733 0.35836 0.36086 0.36203 0.36845 Eigenvalues --- 0.37232 0.39979 0.41875 0.42154 0.42805 Eigenvalues --- 0.43311 0.43832 0.45039 0.45963 0.46493 Eigenvalues --- 0.46697 0.47269 0.47463 0.47867 0.47911 Eigenvalues --- 0.49396 0.49758 0.50376 0.51336 0.51637 Eigenvalues --- 0.53251 0.53715 0.55079 0.55915 0.61750 Eigenvalues --- 0.64922 0.67536 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.44200414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73411224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 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2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 0.00000 0.00000 -2.83763 D6 -0.75215 0.00000 0.00000 0.00000 0.00000 -0.75214 D7 1.36227 0.00000 0.00000 0.00000 0.00000 1.36228 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 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0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 -0.00000 -0.00000 -0.91327 D31 1.25626 -0.00000 0.00000 -0.00001 -0.00001 1.25626 D32 -2.98095 0.00000 0.00000 -0.00000 -0.00000 -2.98095 D33 -2.98382 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81429 -0.00000 0.00000 -0.00001 -0.00001 -0.81430 D35 1.23168 -0.00000 0.00000 -0.00000 -0.00000 1.23168 D36 1.18260 -0.00000 0.00000 -0.00000 -0.00000 1.18260 D37 -2.93105 -0.00000 0.00000 -0.00001 -0.00001 -2.93106 D38 -0.88508 -0.00000 0.00000 -0.00000 -0.00000 -0.88508 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95725 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96961 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00000 -0.00000 -3.06490 D49 0.07177 -0.00000 0.00000 -0.00000 -0.00000 0.07177 D50 1.15601 -0.00000 0.00000 -0.00000 -0.00000 1.15601 D51 -1.99051 0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96255 -0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17412 -0.00000 0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11830 D55 -0.98359 0.00000 0.00000 -0.00000 -0.00000 -0.98359 D56 -3.07229 0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 -0.00000 -0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02213 D60 -3.12344 -0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05785 -0.00000 0.00000 -0.00000 -0.00000 1.05785 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93027 0.00000 0.00000 -0.00001 -0.00001 1.93026 D64 -1.21955 -0.00000 0.00000 -0.00001 -0.00001 -1.21956 D65 -2.17295 0.00000 0.00000 -0.00001 -0.00001 -2.17296 D66 0.96042 -0.00000 0.00000 -0.00001 -0.00001 0.96041 D67 -0.10464 -0.00000 0.00000 -0.00001 -0.00001 -0.10465 D68 3.02873 -0.00000 0.00000 -0.00001 -0.00001 3.02871 D69 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D70 3.13221 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 0.00000 0.00000 3.13832 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00395 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92871 0.00000 0.00000 0.00002 0.00002 -2.92869 D90 0.21460 0.00000 0.00000 0.00002 0.00002 0.21462 D91 0.22799 0.00000 0.00000 0.00002 0.00002 0.22800 D92 -2.91189 -0.00000 0.00000 0.00001 0.00001 -2.91187 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13019 D102 0.02509 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00970 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13220 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.036141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710368 2.595247 2 9 0 -3.549833 -0.978242 1.772328 3 9 0 -6.993187 -0.951992 -1.392028 4 8 0 -0.814881 0.230092 -1.271350 5 7 0 -2.110092 2.017347 0.699232 6 7 0 1.553245 -1.056716 0.251091 7 7 0 -1.842806 2.724435 -0.423192 8 7 0 -3.649905 3.570802 0.627741 9 7 0 8.624528 1.004052 -1.667009 10 6 0 -1.512281 -0.225104 -0.138767 11 6 0 -0.879977 -1.585526 0.283928 12 6 0 -1.358421 0.815100 0.998553 13 6 0 -2.998292 -0.432521 -0.467526 14 6 0 -0.817006 -2.562801 -0.894343 15 6 0 0.486858 -1.414912 0.895936 16 6 0 -3.943199 -0.794315 0.490853 17 6 0 -3.470597 -0.256781 -1.768118 18 6 0 2.655282 -0.988001 1.077174 19 6 0 -5.286951 -0.974743 0.214110 20 6 0 -4.810337 -0.427857 -2.099008 21 6 0 -3.193765 2.528162 1.301885 22 6 0 2.412471 -1.306168 2.384747 23 6 0 -5.696818 -0.783855 -1.096138 24 6 0 3.949627 -0.574728 0.501323 25 6 0 -2.793031 3.643552 -0.419562 26 6 0 5.148111 -0.723142 1.210033 27 6 0 3.983974 -0.018736 -0.783128 28 6 0 6.352223 -0.316821 0.657986 29 6 0 5.183009 0.389053 -1.346137 30 6 0 6.372910 0.242786 -0.624788 31 6 0 7.618184 0.663630 -1.201715 32 1 0 -1.534005 -2.002962 1.054634 33 1 0 -0.303014 1.077057 1.095202 34 1 0 -1.721727 0.427235 1.949159 35 1 0 -0.154820 -2.176450 -1.669804 36 1 0 -1.811702 -2.712816 -1.320757 37 1 0 -0.436259 -3.529572 -0.556744 38 1 0 -1.005255 1.178555 -1.369896 39 1 0 -2.756052 0.014978 -2.535250 40 1 0 -5.984593 -1.252076 0.993855 41 1 0 -5.164901 -0.289041 -3.112966 42 1 0 -3.601836 2.117718 2.214122 43 1 0 3.096827 -1.312823 3.220006 44 1 0 -2.862548 4.390563 -1.196898 45 1 0 5.149725 -1.170960 2.197650 46 1 0 3.056683 0.090746 -1.332873 47 1 0 7.276203 -0.436350 1.212102 48 1 0 5.201972 0.821332 -2.340128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603203 4.266616 6.291530 0.000000 5 N 5.071083 3.492555 6.085636 2.958892 0.000000 6 N 2.560267 5.325573 8.703580 3.095436 4.803200 7 N 5.961704 4.630774 6.401655 2.828029 1.353237 8 N 7.154735 4.691896 5.976008 4.775380 2.188461 9 N 9.349833 12.805217 15.742132 9.479346 11.038927 10 C 3.851543 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661430 2.935488 6.370878 2.406269 1.449137 13 C 5.012200 2.370434 4.133248 2.419189 2.855185 14 C 3.922255 4.134042 6.402156 2.818225 5.018895 15 C 1.745966 4.153747 7.835824 3.016237 4.308508 16 C 5.231403 1.353049 3.587831 3.733784 3.362908 17 C 6.247537 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243940 9.959478 4.363639 5.646569 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394977 4.108410 2.353587 4.132987 4.593527 21 C 5.937445 3.555695 5.814142 4.190674 1.341071 22 C 1.716224 6.002638 10.141788 5.113017 5.860058 23 C 7.493171 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617098 11.111808 5.146906 6.593801 25 C 7.096644 5.170890 6.301271 4.036128 2.088695 26 C 4.708263 8.719833 12.419107 6.528644 7.775133 27 C 4.968184 8.013068 11.033575 4.830040 6.593987 28 C 6.082094 9.986489 13.516877 7.442367 8.778429 29 C 6.286814 9.373198 12.249908 6.000462 7.747528 30 C 6.761082 10.280949 13.441306 7.216824 8.767178 31 C 8.192487 11.673272 14.701653 8.444489 10.004274 32 H 2.777003 2.372488 6.073990 3.303615 4.076895 33 H 3.338462 3.901869 7.420361 2.565137 2.075203 34 H 3.336934 2.312705 6.391720 3.351554 2.059515 35 H 4.386443 4.980972 6.952677 2.527032 5.198399 36 H 4.789848 3.949306 5.472966 3.107540 5.152071 37 H 3.830205 4.650613 7.094710 3.845659 5.928533 38 H 5.213138 4.582600 6.355710 0.972386 2.491090 39 H 6.453402 4.491303 4.493918 2.326341 3.858577 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347633 5.191295 2.596876 4.752234 5.402235 42 H 5.814331 3.127755 5.824835 4.845489 2.128442 43 H 2.453392 6.810712 11.099974 6.152586 6.675053 44 H 8.044195 6.173551 6.755971 4.637672 3.129481 45 H 4.442694 8.712081 12.664282 7.040840 8.069417 46 H 4.894766 7.377741 10.103994 3.874560 5.876802 47 H 6.784173 10.854057 14.514229 8.489836 9.715255 48 H 7.107571 9.835896 12.359833 6.139574 8.008397 6 7 8 9 10 6 N 0.000000 7 N 5.126882 0.000000 8 N 6.973418 2.255306 0.000000 9 N 7.611104 10.680443 12.748168 0.000000 10 C 3.200160 2.981597 4.423333 10.324788 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541214 2.429310 3.603095 10.334418 1.548933 13 C 4.650003 3.362066 4.201286 11.772529 1.536012 14 C 3.032887 5.406395 6.925543 10.122352 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507925 4.198659 4.377100 12.877820 2.574837 17 C 5.473216 3.653242 4.519146 12.161084 2.547703 18 C 1.378992 6.022132 7.793591 6.865182 4.407846 19 C 6.840787 5.094331 4.849019 14.176864 3.864533 20 C 6.812754 4.642364 4.977051 13.517861 3.841982 21 C 6.040664 2.199887 1.322737 12.280443 3.533176 22 C 2.313651 6.499051 7.976485 7.768108 4.789624 23 C 7.379221 5.254937 5.111228 14.443803 4.328870 24 C 2.457147 6.729895 8.657615 5.389704 5.510390 25 C 6.436801 1.322013 1.355127 11.784894 4.084809 26 C 3.735492 7.964052 9.807248 4.831774 6.813819 27 C 2.838213 6.450264 8.552862 4.833434 5.537744 28 C 4.872699 8.807762 10.731128 3.509085 7.905293 29 C 4.220968 7.461092 9.593753 3.510732 6.830947 30 C 5.068041 8.584708 10.634912 2.595290 7.913999 31 C 6.469445 9.714079 11.780000 1.159790 9.234993 32 H 3.327488 4.962622 5.977133 10.938248 2.141368 33 H 2.951476 2.718517 4.199876 9.345381 2.163476 34 H 3.976303 3.304518 3.917401 10.975171 2.197464 35 H 2.803771 5.331230 7.108111 9.337695 2.827459 36 H 4.066479 5.510925 6.830775 11.083767 2.770463 37 H 3.275019 6.411616 7.883263 10.192365 3.500292 38 H 3.764301 1.996869 4.087490 9.635945 1.934686 39 H 5.242354 3.554710 4.842248 11.456427 2.710671 40 H 7.576865 5.913972 5.370750 15.019878 4.726424 41 H 7.552463 5.229937 5.584487 13.925201 4.710794 42 H 6.364384 3.227649 2.151829 12.875845 3.923154 43 H 3.355992 7.346585 8.722845 7.733454 5.805890 44 H 7.160220 2.101066 2.149709 11.985089 4.924149 45 H 4.091065 8.422494 10.118419 5.633873 7.122908 46 H 2.466970 5.636384 7.805967 5.652138 4.732979 47 H 5.836149 9.788823 11.652407 3.490276 8.894207 48 H 4.853317 7.544888 9.732603 3.492902 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869159 2.494555 0.000000 16 C 3.170515 3.086917 1.393641 3.849596 4.491618 17 C 3.561989 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400814 5.887067 4.292278 2.217467 19 C 4.449646 4.387737 2.448794 4.871448 5.830566 20 C 4.739864 4.801620 2.438290 4.685712 6.164757 21 C 4.828279 2.528849 3.454659 6.032437 5.409215 22 C 3.915571 4.543230 6.178598 4.770857 2.436467 23 C 5.074369 5.076030 2.792961 5.197878 6.527208 24 C 4.939033 5.509468 7.016586 5.349870 3.585024 25 C 5.612302 3.474089 4.081520 6.530613 6.170596 26 C 6.159482 6.689235 8.322412 6.587516 4.722762 27 C 5.220292 5.693053 7.001633 5.434523 4.122909 28 C 7.352160 7.800722 9.418721 7.671506 5.972013 29 C 6.581479 6.961996 8.269258 6.702070 5.507723 30 C 7.534777 7.920622 9.396819 7.722621 6.301284 31 C 8.915412 9.243568 10.698137 9.036413 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062782 35 H 2.166127 4.185470 3.545714 1.090457 2.752219 36 H 2.171153 4.246276 2.708457 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776153 3.753194 39 H 3.745536 3.883470 2.129417 3.619036 4.932959 40 H 5.164523 5.067022 3.424223 5.655727 6.474240 41 H 5.619639 5.710780 3.422446 5.384837 7.020061 42 H 4.984795 2.864844 3.749563 6.270972 5.561879 43 H 4.950746 5.414069 7.177973 5.814498 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021539 45 H 6.339677 6.909286 8.604571 6.862909 4.847299 46 H 4.573973 5.045135 6.138840 4.715834 3.720027 47 H 8.288870 8.727454 10.410879 8.628959 6.866786 48 H 7.047605 7.361086 8.504299 7.054838 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154209 6.828268 4.223153 4.787214 22 C 6.651568 7.277224 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766027 1.475713 9.249696 9.138942 25 C 4.674014 4.182139 7.305862 5.286758 4.844216 26 C 9.119989 9.130663 2.510379 10.485499 10.497982 27 C 8.066264 7.523130 2.483067 9.373285 8.901619 28 C 10.307844 10.118171 3.780685 11.666202 11.498526 29 C 9.384165 8.687926 3.762728 10.673067 10.054905 30 C 10.427959 9.922268 4.269927 11.753233 11.299916 31 C 11.775227 11.141321 5.705403 13.085539 12.508581 32 H 2.753705 3.842846 4.310542 3.980995 4.812563 33 H 4.137417 4.473400 3.607812 5.461303 5.725705 34 H 2.924684 4.164681 4.682036 4.205563 5.163172 35 H 4.574991 3.832645 4.105481 5.597499 4.991556 36 H 3.392028 2.997361 5.355278 4.177806 3.849483 37 H 4.569214 4.624478 4.322834 5.536296 5.579585 38 H 3.998264 2.880395 4.907306 5.047641 4.194140 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644311 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400900 4.638287 7.077405 4.050058 5.152040 43 H 7.568294 8.314304 2.211831 8.912768 9.570700 44 H 5.558711 4.721633 8.034102 6.054352 5.274927 45 H 9.259389 9.532733 2.740655 10.625307 10.872732 46 H 7.287500 6.551000 2.670796 8.552465 7.921232 47 H 11.248258 11.153818 4.655688 12.614225 12.531878 48 H 9.708703 8.758023 4.630040 10.943834 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794293 8.840245 0.000000 24 C 7.829232 2.538728 9.780057 0.000000 25 C 2.089990 7.711104 5.337758 8.006582 0.000000 26 C 8.953564 3.033744 11.087588 1.400236 9.207895 27 C 7.896449 3.763315 9.716024 1.400044 7.711831 28 C 9.981704 4.413860 12.185010 2.421472 10.024038 29 C 9.042021 4.946631 10.945723 2.421408 8.664151 30 C 10.022788 5.209764 12.122479 2.794415 9.778640 31 C 11.253565 6.621349 13.393866 4.229915 10.857490 32 H 4.831875 4.222487 4.841597 5.693525 5.970052 33 H 3.241120 3.836215 6.112126 4.600657 3.883502 34 H 2.645704 4.504000 5.151885 5.938385 4.135604 35 H 6.340307 4.877269 5.743009 4.911802 6.511197 36 H 6.021312 5.792500 4.343440 6.409705 6.494503 37 H 6.910462 4.659523 5.958472 5.393200 7.551616 38 H 3.708022 5.652614 5.092814 5.579097 3.189904 39 H 4.607742 7.257095 3.370056 7.384759 4.200482 40 H 4.708906 8.511650 2.161045 9.969459 6.012569 41 H 5.595795 9.416792 2.143682 9.809145 5.324047 42 H 1.080353 6.922715 4.875028 8.198020 3.149385 43 H 7.616029 1.079835 9.810051 2.943346 8.514842 44 H 3.134033 8.550248 5.900664 8.599058 1.080329 45 H 9.170590 2.746971 11.342239 2.161771 9.649699 46 H 7.207708 4.023317 8.800270 2.145806 6.904761 47 H 10.881940 5.078146 13.181350 3.404476 10.986237 48 H 9.309453 5.884898 11.086377 3.404585 8.693306 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389467 33 H 5.741835 4.806990 6.813680 6.044000 6.944231 34 H 7.004595 6.341869 8.210324 7.650870 8.496021 35 H 6.206984 4.750951 7.156706 5.931188 7.039604 36 H 7.668292 6.413811 8.735325 7.651681 8.729710 37 H 6.494825 5.649397 7.607946 6.896009 7.784607 38 H 6.938040 5.164321 7.776949 6.238468 7.474501 39 H 8.777686 6.964124 9.657512 8.036331 9.329508 40 H 11.147359 10.200545 12.376775 11.527541 12.552391 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254201 8.431634 10.364933 9.635207 10.538991 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803772 8.154016 10.512471 8.986953 10.140268 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257853 3.317153 0.000000 34 H 9.859910 2.596396 1.778836 0.000000 35 H 8.288833 3.058563 4.272298 4.725597 0.000000 36 H 10.016852 2.494693 4.740900 4.534354 1.776170 37 H 9.103460 2.476312 4.895683 4.856779 1.774556 38 H 8.640436 4.034845 2.565181 3.477634 3.474081 39 H 10.479687 4.295666 4.508391 4.620575 3.509667 40 H 13.911362 4.513896 6.141292 4.680248 6.475785 41 H 12.960236 5.787040 6.573648 6.163896 5.544902 42 H 11.818255 4.753981 3.635544 2.542193 6.738447 43 H 6.625757 5.158462 4.667466 5.278382 5.935427 44 H 11.123659 6.907357 4.773286 5.187207 7.119065 45 H 4.584178 6.831615 6.000112 7.059237 6.641266 46 H 4.599205 5.581955 4.260977 5.806735 3.945562 47 H 2.674588 8.949795 7.729722 9.069276 8.158029 48 H 2.675619 8.054466 6.493979 8.154195 6.175051 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131717 4.675443 2.403591 0.000000 40 H 4.990412 6.194785 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742867 2.495743 4.297129 42 H 6.247720 7.042049 4.524317 5.262452 4.303730 43 H 6.831703 5.626767 6.640876 8.315180 9.350488 44 H 7.181755 8.308141 3.714359 4.576928 6.810722 45 H 7.950974 6.659802 7.492088 9.290216 11.199498 46 H 5.617944 5.090161 4.205240 5.936274 9.431941 47 H 9.705034 8.495817 8.823671 10.718791 13.287654 48 H 7.919656 7.341695 6.292744 8.001152 11.855534 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459962 7.592924 0.000000 44 H 5.556153 4.165025 9.356912 0.000000 45 H 11.634945 9.349090 2.297766 10.327149 0.000000 46 H 8.420654 7.811893 4.764486 7.317391 4.293870 47 H 13.172281 11.218691 4.718799 11.484626 2.456188 48 H 10.454772 9.996441 6.316751 8.892854 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629633344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208192750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2817 2624. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000320 -0.000002720 -0.000001792 2 9 0.000000261 -0.000001791 -0.000000416 3 9 -0.000000220 0.000001480 0.000000097 4 8 -0.000000189 0.000001308 0.000000457 5 7 0.000000015 -0.000000733 0.000002559 6 7 -0.000000238 -0.000000290 -0.000001118 7 7 0.000000008 0.000000283 0.000003077 8 7 0.000000212 -0.000000701 0.000004358 9 7 -0.000000153 0.000001721 -0.000000067 10 6 -0.000000023 0.000000106 0.000000069 11 6 0.000000098 -0.000000337 -0.000001340 12 6 0.000000167 -0.000001077 0.000001111 13 6 -0.000000080 0.000000439 0.000000112 14 6 -0.000000149 0.000000923 -0.000002385 15 6 0.000000214 -0.000000924 -0.000001554 16 6 0.000000149 -0.000000481 -0.000000230 17 6 -0.000000233 0.000001777 0.000000313 18 6 0.000000175 -0.000001153 -0.000001370 19 6 -0.000000019 -0.000000172 -0.000000159 20 6 -0.000000244 0.000002159 0.000000299 21 6 0.000000222 -0.000001191 0.000003071 22 6 0.000000307 -0.000002510 -0.000001492 23 6 -0.000000187 0.000001128 0.000000102 24 6 0.000000093 -0.000000578 -0.000001059 25 6 -0.000000160 0.000000475 0.000004208 26 6 0.000000258 -0.000001290 -0.000001323 27 6 -0.000000068 0.000000750 -0.000000579 28 6 0.000000122 -0.000000577 -0.000001303 29 6 0.000000007 0.000001269 -0.000000154 30 6 0.000000033 0.000000622 -0.000000570 31 6 -0.000000520 0.000000978 -0.000000142 32 1 0.000000142 -0.000001075 -0.000001751 33 1 0.000000159 -0.000001144 0.000001225 34 1 0.000000285 -0.000001965 0.000000743 35 1 -0.000000252 0.000001665 -0.000002101 36 1 -0.000000200 0.000001339 -0.000002430 37 1 -0.000000102 0.000000545 -0.000003464 38 1 -0.000000170 0.000001384 0.000001410 39 1 -0.000000350 0.000002553 0.000000489 40 1 0.000000128 -0.000000968 -0.000000343 41 1 -0.000000432 0.000003182 0.000000510 42 1 0.000000380 -0.000002239 0.000002713 43 1 0.000000501 -0.000003342 -0.000001629 44 1 -0.000000139 0.000001204 0.000004972 45 1 0.000000279 -0.000002297 -0.000001778 46 1 -0.000000191 0.000001254 -0.000000257 47 1 0.000000116 -0.000001262 -0.000001330 48 1 -0.000000335 0.000002277 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004972 RMS 0.000001365 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 0.000000101 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 144 162 163 211 230 DE= 5.91D-12 DEPred=-1.04D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00148 0.00258 0.00279 0.00468 0.00477 Eigenvalues --- 0.00623 0.01007 0.01146 0.01415 0.01588 Eigenvalues --- 0.01754 0.01780 0.01883 0.02044 0.02099 Eigenvalues --- 0.02133 0.02151 0.02181 0.02189 0.02197 Eigenvalues --- 0.02210 0.02219 0.02236 0.02262 0.02274 Eigenvalues --- 0.02280 0.02294 0.02324 0.02372 0.02495 Eigenvalues --- 0.02535 0.02754 0.02834 0.03951 0.04409 Eigenvalues --- 0.04979 0.05303 0.05585 0.05620 0.05660 Eigenvalues --- 0.05690 0.05882 0.06511 0.06829 0.07216 Eigenvalues --- 0.08037 0.08260 0.08604 0.09270 0.12429 Eigenvalues --- 0.13207 0.14711 0.14993 0.15490 0.15586 Eigenvalues --- 0.15914 0.15949 0.15991 0.16003 0.16022 Eigenvalues --- 0.16044 0.16060 0.16136 0.16370 0.16518 Eigenvalues --- 0.17474 0.19747 0.21030 0.21577 0.21843 Eigenvalues --- 0.22166 0.22778 0.22808 0.23225 0.23770 Eigenvalues --- 0.24221 0.24430 0.24451 0.24980 0.25107 Eigenvalues --- 0.25244 0.25510 0.25932 0.26660 0.27364 Eigenvalues --- 0.28409 0.29570 0.30144 0.31759 0.32351 Eigenvalues --- 0.32820 0.33708 0.33920 0.34387 0.34536 Eigenvalues --- 0.34681 0.34707 0.34845 0.35123 0.35386 Eigenvalues --- 0.35498 0.35532 0.35539 0.35585 0.35672 Eigenvalues --- 0.35726 0.35892 0.36069 0.36233 0.36802 Eigenvalues --- 0.37269 0.40178 0.41981 0.42160 0.42784 Eigenvalues --- 0.43375 0.43899 0.45192 0.45982 0.46474 Eigenvalues --- 0.46692 0.47211 0.47445 0.47871 0.47960 Eigenvalues --- 0.49515 0.49745 0.50398 0.51306 0.51652 Eigenvalues --- 0.53240 0.53747 0.55125 0.55998 0.62161 Eigenvalues --- 0.64841 0.66993 1.28425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.77375072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26895 0.73105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 -0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 0.00000 0.00000 -0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 -0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 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0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.657067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710383 2.595242 2 9 0 -3.549830 -0.978235 1.772329 3 9 0 -6.993191 -0.951979 -1.392020 4 8 0 -0.814881 0.230086 -1.271355 5 7 0 -2.110083 2.017344 0.699230 6 7 0 1.553244 -1.056721 0.251089 7 7 0 -1.842801 2.724431 -0.423196 8 7 0 -3.649894 3.570803 0.627746 9 7 0 8.624522 1.004074 -1.666999 10 6 0 -1.512280 -0.225107 -0.138771 11 6 0 -0.879978 -1.585532 0.283923 12 6 0 -1.358414 0.815096 0.998549 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817010 -2.562806 -0.894348 15 6 0 0.486856 -1.414920 0.895931 16 6 0 -3.943198 -0.794310 0.490855 17 6 0 -3.470598 -0.256782 -1.768118 18 6 0 2.655280 -0.988009 1.077172 19 6 0 -5.286951 -0.974732 0.214115 20 6 0 -4.810340 -0.427854 -2.099005 21 6 0 -3.193753 2.528162 1.301888 22 6 0 2.412469 -1.306181 2.384744 23 6 0 -5.696821 -0.783846 -1.096133 24 6 0 3.949625 -0.574731 0.501323 25 6 0 -2.793025 3.643550 -0.419561 26 6 0 5.148107 -0.723127 1.210040 27 6 0 3.983973 -0.018751 -0.783134 28 6 0 6.352218 -0.316800 0.657995 29 6 0 5.183007 0.389044 -1.346140 30 6 0 6.372906 0.242795 -0.624784 31 6 0 7.618179 0.663646 -1.201708 32 1 0 -1.534008 -2.002966 1.054629 33 1 0 -0.303006 1.077051 1.095194 34 1 0 -1.721718 0.427232 1.949156 35 1 0 -0.154823 -2.176456 -1.669808 36 1 0 -1.811707 -2.712818 -1.320762 37 1 0 -0.436266 -3.529579 -0.556749 38 1 0 -1.005254 1.178549 -1.369902 39 1 0 -2.756055 0.014973 -2.535252 40 1 0 -5.984593 -1.252061 0.993862 41 1 0 -5.164905 -0.289039 -3.112963 42 1 0 -3.601820 2.117720 2.214128 43 1 0 3.096824 -1.312839 3.220003 44 1 0 -2.862543 4.390560 -1.196898 45 1 0 5.149720 -1.170935 2.197662 46 1 0 3.056684 0.090719 -1.332884 47 1 0 7.276195 -0.436315 1.212118 48 1 0 5.201971 0.821314 -2.340135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603206 4.266615 6.291530 0.000000 5 N 5.071085 3.492550 6.085634 2.958893 0.000000 6 N 2.560267 5.325570 8.703581 3.095436 4.803194 7 N 5.961709 4.630768 6.401650 2.828029 1.353237 8 N 7.154735 4.691890 5.976006 4.775382 2.188460 9 N 9.349833 12.805209 15.742131 9.479341 11.038909 10 C 3.851544 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370364 2.391568 3.829668 12 C 3.661432 2.935486 6.370878 2.406269 1.449137 13 C 5.012200 2.370434 4.133248 2.419188 2.855184 14 C 3.922253 4.134046 6.402160 2.818224 5.018895 15 C 1.745966 4.153746 7.835824 3.016239 4.308506 16 C 5.231402 1.353049 3.587831 3.733784 3.362905 17 C 6.247537 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243936 9.959477 4.363640 5.646563 19 C 6.538400 2.333588 2.343382 4.863911 4.390940 20 C 7.394976 4.108410 2.353587 4.132987 4.593528 21 C 5.937445 3.555689 5.814142 4.190676 1.341071 22 C 1.716224 6.002634 10.141786 5.113019 5.860056 23 C 7.493170 3.588235 1.340296 4.989198 4.892308 24 C 3.982660 7.617093 11.111808 5.146905 6.593791 25 C 7.096647 5.170883 6.301266 4.036129 2.088695 26 C 4.708263 8.719826 12.419106 6.528641 7.775116 27 C 4.968185 8.013064 11.033575 4.830039 6.593983 28 C 6.082094 9.986481 13.516876 7.442364 8.778410 29 C 6.286814 9.373194 12.249908 6.000460 7.747520 30 C 6.761083 10.280942 13.441305 7.216821 8.767163 31 C 8.192487 11.673264 14.701652 8.444485 10.004257 32 H 2.777002 2.372490 6.073989 3.303615 4.076895 33 H 3.338468 3.901869 7.420361 2.565136 2.075203 34 H 3.336933 2.312704 6.391722 3.351554 2.059515 35 H 4.386441 4.980976 6.952682 2.527032 5.198399 36 H 4.789846 3.949312 5.472971 3.107537 5.152071 37 H 3.830203 4.650618 7.094713 3.845659 5.928533 38 H 5.213143 4.582598 6.355708 0.972386 2.491091 39 H 6.453402 4.491302 4.493918 2.326341 3.858581 40 H 6.945151 2.570810 2.607633 5.835572 5.078154 41 H 8.347632 5.191295 2.596876 4.752234 5.402236 42 H 5.814328 3.127751 5.824839 4.845491 2.128442 43 H 2.453392 6.810708 11.099972 6.152589 6.675051 44 H 8.044199 6.173544 6.755964 4.637673 3.129481 45 H 4.442694 8.712073 12.664282 7.040838 8.069397 46 H 4.894767 7.377740 10.103994 3.874562 5.876807 47 H 6.784173 10.854048 14.514228 8.489832 9.715232 48 H 7.107572 9.835892 12.359832 6.139572 8.008394 6 7 8 9 10 6 N 0.000000 7 N 5.126879 0.000000 8 N 6.973413 2.255306 0.000000 9 N 7.611104 10.680427 12.748146 0.000000 10 C 3.200157 2.981597 4.423333 10.324782 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541207 2.429310 3.603095 10.334402 1.548933 13 C 4.650001 3.362063 4.201287 11.772525 1.536012 14 C 3.032890 5.406395 6.925544 10.122359 2.553259 15 C 1.296654 4.929668 6.483985 8.868018 2.546136 16 C 5.507924 4.198653 4.377097 12.877814 2.574837 17 C 5.473216 3.653241 4.519150 12.161082 2.547703 18 C 1.378992 6.022130 7.793585 6.865182 4.407844 19 C 6.840787 5.094325 4.849014 14.176860 3.864532 20 C 6.812754 4.642362 4.977054 13.517861 3.841982 21 C 6.040657 2.199887 1.322737 12.280421 3.533177 22 C 2.313651 6.499052 7.976481 7.768108 4.789624 23 C 7.379221 5.254932 5.111226 14.443801 4.328870 24 C 2.457147 6.729889 8.657605 5.389704 5.510386 25 C 6.436798 1.322013 1.355127 11.784876 4.084808 26 C 3.735493 7.964038 9.807227 4.831774 6.813814 27 C 2.838211 6.450264 8.552859 4.833434 5.537742 28 C 4.872700 8.807747 10.731105 3.509084 7.905287 29 C 4.220967 7.461088 9.593745 3.510732 6.830944 30 C 5.068041 8.584696 10.634895 2.595290 7.913994 31 C 6.469445 9.714065 11.779980 1.159790 9.234987 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951468 2.718517 4.199876 9.345362 2.163476 34 H 3.976295 3.304518 3.917400 10.975154 2.197464 35 H 2.803774 5.331230 7.108113 9.337702 2.827460 36 H 4.066481 5.510923 6.830777 11.083773 2.770463 37 H 3.275023 6.411615 7.883264 10.192377 3.500292 38 H 3.764300 1.996870 4.087493 9.635938 1.934686 39 H 5.242354 3.554712 4.842255 11.456426 2.710671 40 H 7.576864 5.913965 5.370743 15.019873 4.726423 41 H 7.552464 5.229935 5.584491 13.925202 4.710794 42 H 6.364376 3.227649 2.151829 12.875821 3.923155 43 H 3.355992 7.346587 8.722841 7.733454 5.805890 44 H 7.160218 2.101066 2.149709 11.985072 4.924148 45 H 4.091067 8.422477 10.118395 5.633872 7.122903 46 H 2.466966 5.636394 7.805975 5.652138 4.732979 47 H 5.836151 9.788803 11.652378 3.490275 8.894201 48 H 4.853315 7.544888 9.732601 3.492902 7.142980 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078682 0.000000 15 C 1.507282 2.896295 3.869158 2.494556 0.000000 16 C 3.170516 3.086916 1.393641 3.849600 4.491617 17 C 3.561989 3.642073 1.394810 3.622534 4.909164 18 C 3.672101 4.400808 5.887065 4.292281 2.217468 19 C 4.449647 4.387736 2.448794 4.871452 5.830566 20 C 4.739864 4.801621 2.438290 4.685713 6.164757 21 C 4.828279 2.528849 3.454661 6.032438 5.409213 22 C 3.915571 4.543227 6.178597 4.770857 2.436467 23 C 5.074369 5.076030 2.792961 5.197881 6.527207 24 C 4.939033 5.509458 7.016583 5.349873 3.585024 25 C 5.612302 3.474089 4.081518 6.530613 6.170596 26 C 6.159484 6.689220 8.322409 6.587525 4.722764 27 C 5.220291 5.693048 7.001631 5.434521 4.122908 28 C 7.352161 7.800706 9.418717 7.671515 5.972014 29 C 6.581478 6.961988 8.269255 6.702070 5.507722 30 C 7.534777 7.920609 9.396815 7.722626 6.301284 31 C 8.915412 9.243554 10.698133 9.036419 7.718568 32 H 1.093615 2.824085 2.631993 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179837 2.621738 34 H 2.744585 1.089074 2.865166 4.224256 3.062777 35 H 2.166127 4.185469 3.545717 1.090457 2.752219 36 H 2.171153 4.246276 2.708459 1.092591 3.446978 37 H 2.164008 4.705902 4.020411 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776152 3.753196 39 H 3.745534 3.883471 2.129417 3.619033 4.932959 40 H 5.164524 5.067021 3.424223 5.655732 6.474239 41 H 5.619638 5.710781 3.422446 5.384837 7.020061 42 H 4.984795 2.864844 3.749566 6.270973 5.561875 43 H 4.950746 5.414066 7.177972 5.814499 3.496235 44 H 6.468158 4.457167 4.879808 7.254312 7.021540 45 H 6.339681 6.909269 8.604568 6.862922 4.847301 46 H 4.573969 5.045136 6.138840 4.715826 3.720025 47 H 8.288873 8.727435 10.410875 8.628970 6.866787 48 H 7.047602 7.361080 8.504298 7.054835 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627307 6.793876 0.000000 19 C 1.383767 2.782775 7.988998 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154214 6.828260 4.223151 4.787218 22 C 6.651566 7.277223 1.367456 8.006407 8.546603 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895884 7.766027 1.475713 9.249694 9.138942 25 C 4.674008 4.182140 7.305858 5.286752 4.844215 26 C 9.119984 9.130662 2.510379 10.485495 10.497982 27 C 8.066262 7.523130 2.483067 9.373284 8.901619 28 C 10.307839 10.118169 3.780685 11.666198 11.498525 29 C 9.384162 8.687925 3.762728 10.673065 10.054905 30 C 10.427955 9.922267 4.269927 11.753230 11.299916 31 C 11.775221 11.141319 5.705403 13.085535 12.508581 32 H 2.753705 3.842844 4.310542 3.980995 4.812561 33 H 4.137416 4.473400 3.607805 5.461302 5.725705 34 H 2.924685 4.164683 4.682026 4.205563 5.163174 35 H 4.574995 3.832647 4.105483 5.597504 4.991559 36 H 3.392033 2.997360 5.355280 4.177812 3.849484 37 H 4.569217 4.624477 4.322839 5.536300 5.579585 38 H 3.998262 2.880394 4.907306 5.047639 4.194139 39 H 3.349861 1.083013 6.583169 3.865743 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400901 4.638293 7.077394 4.050060 5.152047 43 H 7.568291 8.314304 2.211832 8.912765 9.570699 44 H 5.558705 4.721632 8.034101 6.054344 5.274924 45 H 9.259384 9.532732 2.740655 10.625303 10.872732 46 H 7.287500 6.551000 2.670796 8.552465 7.921233 47 H 11.248252 11.153816 4.655689 12.614221 12.531877 48 H 9.708701 8.758022 4.630040 10.943833 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794294 8.840244 0.000000 24 C 7.829220 2.538728 9.780056 0.000000 25 C 2.089990 7.711104 5.337753 8.006575 0.000000 26 C 8.953543 3.033743 11.087586 1.400236 9.207879 27 C 7.896444 3.763316 9.716023 1.400044 7.711830 28 C 9.981681 4.413860 12.185008 2.421472 10.024019 29 C 9.042012 4.946632 10.945722 2.421408 8.664147 30 C 10.022770 5.209765 12.122478 2.794416 9.778627 31 C 11.253545 6.621349 13.393864 4.229915 10.857474 32 H 4.831875 4.222486 4.841595 5.693525 5.970051 33 H 3.241120 3.836214 6.112126 4.600646 3.883502 34 H 2.645704 4.503993 5.151887 5.938373 4.135604 35 H 6.340308 4.877270 5.743014 4.911805 6.511198 36 H 6.021314 5.792500 4.343444 6.409707 6.494502 37 H 6.910462 4.659525 5.958474 5.393207 7.551616 38 H 3.708024 5.652617 5.092812 5.579095 3.189906 39 H 4.607748 7.257096 3.370056 7.384760 4.200486 40 H 4.708902 8.511647 2.161045 9.969456 6.012560 41 H 5.595800 9.416791 2.143682 9.809146 5.324048 42 H 1.080353 6.922707 4.875032 8.198006 3.149385 43 H 7.616023 1.079835 9.810048 2.943347 8.514842 44 H 3.134033 8.550250 5.900658 8.599053 1.080329 45 H 9.170565 2.746968 11.342238 2.161771 9.649679 46 H 7.207712 4.023320 8.800271 2.145806 6.904771 47 H 10.881911 5.078145 13.181348 3.404476 10.986213 48 H 9.309449 5.884899 11.086376 3.404585 8.693306 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145128 8.074220 7.523543 8.389467 33 H 5.741817 4.806983 6.813661 6.043990 6.944215 34 H 7.004577 6.341862 8.210305 7.650860 8.496006 35 H 6.206992 4.750949 7.156715 5.931187 7.039610 36 H 7.668300 6.413809 8.735333 7.651680 8.729715 37 H 6.494839 5.649396 7.607961 6.896012 7.784617 38 H 6.938035 5.164321 7.776942 6.238466 7.474496 39 H 8.777686 6.964124 9.657512 8.036331 9.329508 40 H 11.147355 10.200543 12.376770 11.527538 12.552386 41 H 11.190845 9.444741 12.118788 10.519541 11.815032 42 H 9.254178 8.431627 10.364907 9.635196 10.538971 43 H 2.931803 4.299628 4.260700 5.300776 5.285366 44 H 9.803758 8.154018 10.512454 8.986951 10.140256 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257835 3.317155 0.000000 34 H 9.859894 2.596397 1.778836 0.000000 35 H 8.288839 3.058563 4.272295 4.725596 0.000000 36 H 10.016857 2.494693 4.740899 4.534355 1.776170 37 H 9.103471 2.476312 4.895683 4.856779 1.774556 38 H 8.640429 4.034845 2.565181 3.477635 3.474081 39 H 10.479687 4.295664 4.508392 4.620576 3.509667 40 H 13.911358 4.513897 6.141291 4.680248 6.475791 41 H 12.960237 5.787037 6.573648 6.163898 5.544905 42 H 11.818233 4.753981 3.635543 2.542193 6.738449 43 H 6.625757 5.158461 4.667466 5.278375 5.935427 44 H 11.123644 6.907356 4.773286 5.187207 7.119066 45 H 4.584178 6.831619 6.000092 7.059217 6.641278 46 H 4.599205 5.581952 4.260979 5.806734 3.945552 47 H 2.674588 8.949797 7.729699 9.069255 8.158040 48 H 2.675619 8.054464 6.493972 8.154188 6.175047 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974357 4.811593 0.000000 39 H 3.131712 4.675440 2.403591 0.000000 40 H 4.990419 6.194789 6.024041 4.948079 0.000000 41 H 4.508950 6.276572 4.742865 2.495743 4.297129 42 H 6.247724 7.042050 4.524319 5.262459 4.303729 43 H 6.831703 5.626768 6.640880 8.315181 9.350484 44 H 7.181754 8.308141 3.714360 4.576931 6.810712 45 H 7.950986 6.659822 7.492082 9.290217 11.199493 46 H 5.617935 5.090152 4.205246 5.936275 9.431941 47 H 9.705045 8.495836 8.823663 10.718791 13.287648 48 H 7.919652 7.341693 6.292743 8.001152 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050919 0.000000 43 H 10.459962 7.592915 0.000000 44 H 5.556152 4.165025 9.356914 0.000000 45 H 11.634947 9.349062 2.297759 10.327131 0.000000 46 H 8.420655 7.811895 4.764490 7.317403 4.293870 47 H 13.172282 11.218660 4.718796 11.484603 2.456188 48 H 10.454773 9.996435 6.316754 8.892857 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833302 0.0628129 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7633291174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7211850526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000002662 -0.000001724 2 9 0.000000259 -0.000001816 -0.000000390 3 9 -0.000000188 0.000001444 0.000000090 4 8 -0.000000193 0.000001304 0.000000450 5 7 0.000000118 -0.000000712 0.000002402 6 7 0.000000056 -0.000000298 -0.000001229 7 7 -0.000000044 0.000000436 0.000003214 8 7 0.000000047 -0.000000627 0.000004268 9 7 -0.000000197 0.000001600 -0.000000097 10 6 -0.000000013 0.000000164 0.000000070 11 6 0.000000023 -0.000000354 -0.000001438 12 6 0.000000131 -0.000001030 0.000001124 13 6 -0.000000037 0.000000461 0.000000103 14 6 -0.000000145 0.000000911 -0.000002399 15 6 0.000000068 -0.000000963 -0.000001425 16 6 0.000000053 -0.000000499 -0.000000220 17 6 -0.000000251 0.000001823 0.000000295 18 6 0.000000188 -0.000001156 -0.000001227 19 6 0.000000015 -0.000000219 -0.000000183 20 6 -0.000000287 0.000002158 0.000000328 21 6 0.000000213 -0.000001347 0.000003131 22 6 0.000000303 -0.000002455 -0.000001615 23 6 -0.000000163 0.000001121 0.000000103 24 6 0.000000062 -0.000000566 -0.000001034 25 6 0.000000051 0.000000383 0.000004162 26 6 0.000000139 -0.000001305 -0.000001357 27 6 -0.000000106 0.000000759 -0.000000454 28 6 0.000000114 -0.000000742 -0.000001138 29 6 -0.000000174 0.000001322 -0.000000235 30 6 -0.000000053 0.000000564 -0.000000553 31 6 -0.000000200 0.000001157 -0.000000247 32 1 0.000000137 -0.000001092 -0.000001731 33 1 0.000000161 -0.000001145 0.000001232 34 1 0.000000282 -0.000001994 0.000000766 35 1 -0.000000244 0.000001682 -0.000002107 36 1 -0.000000201 0.000001340 -0.000002425 37 1 -0.000000094 0.000000544 -0.000003451 38 1 -0.000000165 0.000001372 0.000001433 39 1 -0.000000348 0.000002601 0.000000499 40 1 0.000000141 -0.000001007 -0.000000357 41 1 -0.000000429 0.000003196 0.000000516 42 1 0.000000325 -0.000002273 0.000002742 43 1 0.000000438 -0.000003334 -0.000001681 44 1 -0.000000142 0.000001231 0.000004985 45 1 0.000000301 -0.000002306 -0.000001819 46 1 -0.000000181 0.000001328 -0.000000235 47 1 0.000000167 -0.000001324 -0.000001362 48 1 -0.000000317 0.000002327 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004985 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000025 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 162 163 211 231 DE= 1.91D-11 DEPred=-2.66D-11 R=-7.19D-01 Trust test=-7.19D-01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00278 0.00286 0.00479 0.00498 Eigenvalues --- 0.00624 0.01015 0.01154 0.01518 0.01745 Eigenvalues --- 0.01763 0.01831 0.01885 0.02064 0.02099 Eigenvalues --- 0.02134 0.02151 0.02183 0.02194 0.02197 Eigenvalues --- 0.02213 0.02219 0.02235 0.02263 0.02276 Eigenvalues --- 0.02282 0.02319 0.02359 0.02420 0.02495 Eigenvalues --- 0.02537 0.02789 0.02927 0.03933 0.04475 Eigenvalues --- 0.04989 0.05307 0.05573 0.05607 0.05641 Eigenvalues --- 0.05683 0.05873 0.06519 0.06846 0.07251 Eigenvalues --- 0.08094 0.08263 0.08497 0.09266 0.12461 Eigenvalues --- 0.13229 0.14587 0.14971 0.15498 0.15603 Eigenvalues --- 0.15915 0.15957 0.15991 0.16003 0.16022 Eigenvalues --- 0.16046 0.16057 0.16138 0.16418 0.16535 Eigenvalues --- 0.17542 0.19639 0.20198 0.21576 0.21855 Eigenvalues --- 0.22221 0.22685 0.22807 0.23216 0.23778 Eigenvalues --- 0.24192 0.24337 0.24459 0.24975 0.25095 Eigenvalues --- 0.25256 0.25503 0.25937 0.26651 0.27379 Eigenvalues --- 0.28331 0.29566 0.29818 0.31775 0.32318 Eigenvalues --- 0.32685 0.33515 0.33762 0.34392 0.34525 Eigenvalues --- 0.34621 0.34694 0.34835 0.35012 0.35385 Eigenvalues --- 0.35478 0.35508 0.35541 0.35588 0.35662 Eigenvalues --- 0.35726 0.35802 0.36066 0.36190 0.36811 Eigenvalues --- 0.37232 0.40008 0.41930 0.42139 0.42776 Eigenvalues --- 0.43255 0.43807 0.44859 0.45949 0.46450 Eigenvalues --- 0.46677 0.47151 0.47398 0.47796 0.47874 Eigenvalues --- 0.49079 0.49709 0.50069 0.51188 0.51366 Eigenvalues --- 0.53163 0.53675 0.54998 0.55882 0.61669 Eigenvalues --- 0.64794 0.67180 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.68543333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48791890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 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-0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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=-4.857648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710350 2.595251 2 9 0 -3.549836 -0.978252 1.772323 3 9 0 -6.993183 -0.952001 -1.392040 4 8 0 -0.814881 0.230103 -1.271343 5 7 0 -2.110102 2.017347 0.699241 6 7 0 1.553248 -1.056713 0.251091 7 7 0 -1.842815 2.724440 -0.423180 8 7 0 -3.649921 3.570797 0.627750 9 7 0 8.624537 1.004024 -1.667020 10 6 0 -1.512282 -0.225099 -0.138763 11 6 0 -0.879974 -1.585521 0.283928 12 6 0 -1.358428 0.815102 0.998561 13 6 0 -2.998292 -0.432520 -0.467527 14 6 0 -0.817002 -2.562793 -0.894344 15 6 0 0.486860 -1.414904 0.895937 16 6 0 -3.943199 -0.794322 0.490849 17 6 0 -3.470594 -0.256774 -1.768119 18 6 0 2.655284 -0.987994 1.077174 19 6 0 -5.286950 -0.974752 0.214102 20 6 0 -4.810333 -0.427854 -2.099012 21 6 0 -3.193779 2.528156 1.301892 22 6 0 2.412471 -1.306152 2.384749 23 6 0 -5.696815 -0.783860 -1.096146 24 6 0 3.949631 -0.574728 0.501321 25 6 0 -2.793044 3.643553 -0.419549 26 6 0 5.148113 -0.723133 1.210035 27 6 0 3.983980 -0.018750 -0.783136 28 6 0 6.352227 -0.316819 0.657986 29 6 0 5.183017 0.389032 -1.346148 30 6 0 6.372917 0.242773 -0.624794 31 6 0 7.618192 0.663609 -1.201723 32 1 0 -1.534002 -2.002960 1.054634 33 1 0 -0.303023 1.077062 1.095213 34 1 0 -1.721736 0.427233 1.949164 35 1 0 -0.154818 -2.176439 -1.669804 36 1 0 -1.811698 -2.712809 -1.320758 37 1 0 -0.436253 -3.529564 -0.556747 38 1 0 -1.005257 1.178565 -1.369887 39 1 0 -2.756049 0.014990 -2.535248 40 1 0 -5.984593 -1.252092 0.993844 41 1 0 -5.164895 -0.289034 -3.112971 42 1 0 -3.601852 2.117708 2.214126 43 1 0 3.096827 -1.312803 3.220008 44 1 0 -2.862560 4.390567 -1.196884 45 1 0 5.149725 -1.170940 2.197658 46 1 0 3.056691 0.090726 -1.332885 47 1 0 7.276205 -0.436343 1.212106 48 1 0 5.201982 0.821299 -2.340143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603196 4.266616 6.291530 0.000000 5 N 5.071073 3.492557 6.085636 2.958892 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803209 7 N 5.961694 4.630776 6.401656 2.828029 1.353237 8 N 7.154726 4.691899 5.976006 4.775379 2.188461 9 N 9.349833 12.805227 15.742135 9.479352 11.038953 10 C 3.851538 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661421 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134037 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835825 3.016235 4.308509 16 C 5.231402 1.353049 3.587831 3.733784 3.362909 17 C 6.247535 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243944 9.959479 4.363638 5.646576 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394976 4.108410 2.353587 4.132987 4.593526 21 C 5.937437 3.555697 5.814140 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113012 5.860056 23 C 7.493172 3.588235 1.340296 4.989198 4.892309 24 C 3.982660 7.617104 11.111810 5.146908 6.593814 25 C 7.096634 5.170892 6.301271 4.036128 2.088695 26 C 4.708263 8.719838 12.419108 6.528644 7.775142 27 C 4.968185 8.013077 11.033577 4.830046 6.594011 28 C 6.082093 9.986495 13.516879 7.442369 8.778442 29 C 6.286814 9.373209 12.249910 6.000469 7.747555 30 C 6.761083 10.280958 13.441308 7.216828 8.767200 31 C 8.192487 11.673281 14.701656 8.444494 10.004298 32 H 2.777003 2.372486 6.073993 3.303615 4.076894 33 H 3.338450 3.901870 7.420361 2.565137 2.075202 34 H 3.336927 2.312707 6.391720 3.351554 2.059515 35 H 4.386447 4.980968 6.952671 2.527033 5.198399 36 H 4.789851 3.949299 5.472962 3.107542 5.152070 37 H 3.830213 4.650609 7.094708 3.845660 5.928533 38 H 5.213130 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858575 40 H 6.945155 2.570810 2.607633 5.835572 5.078160 41 H 8.347632 5.191295 2.596876 4.752234 5.402233 42 H 5.814324 3.127757 5.824832 4.845488 2.128442 43 H 2.453392 6.810715 11.099975 6.152581 6.675049 44 H 8.044185 6.173553 6.755972 4.637672 3.129481 45 H 4.442693 8.712083 12.664283 7.040839 8.069419 46 H 4.894767 7.377753 10.103997 3.874569 5.876832 47 H 6.784173 10.854062 14.514231 8.489837 9.715265 48 H 7.107572 9.835908 12.359835 6.139583 8.008431 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973428 2.255306 0.000000 9 N 7.611104 10.680469 12.748200 0.000000 10 C 3.200163 2.981598 4.423332 10.324796 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541224 2.429310 3.603095 10.334438 1.548933 13 C 4.650005 3.362067 4.201285 11.772535 1.536012 14 C 3.032884 5.406396 6.925542 10.122345 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507928 4.198660 4.377101 12.877827 2.574837 17 C 5.473217 3.653241 4.519143 12.161086 2.547703 18 C 1.378992 6.022136 7.793598 6.865182 4.407848 19 C 6.840789 5.094333 4.849019 14.176870 3.864532 20 C 6.812754 4.642364 4.977048 13.517863 3.841982 21 C 6.040674 2.199887 1.322737 12.280473 3.533176 22 C 2.313651 6.499046 7.976483 7.768108 4.789622 23 C 7.379222 5.254938 5.111226 14.443807 4.328870 24 C 2.457147 6.729906 8.657630 5.389704 5.510394 25 C 6.436809 1.322013 1.355127 11.784924 4.084808 26 C 3.735492 7.964058 9.807258 4.831774 6.813821 27 C 2.838213 6.450287 8.552889 4.833434 5.537752 28 C 4.872700 8.807774 10.731143 3.509084 7.905297 29 C 4.220968 7.461120 9.593784 3.510731 6.830956 30 C 5.068041 8.584728 10.634937 2.595290 7.914006 31 C 6.469445 9.714103 11.780029 1.159790 9.235001 32 H 3.327488 4.962621 5.977132 10.938247 2.141369 33 H 2.951488 2.718516 4.199877 9.345404 2.163476 34 H 3.976314 3.304518 3.917401 10.975192 2.197464 35 H 2.803768 5.331231 7.108110 9.337688 2.827459 36 H 4.066476 5.510926 6.830773 11.083760 2.770463 37 H 3.275013 6.411617 7.883262 10.192352 3.500292 38 H 3.764304 1.996869 4.087490 9.635958 1.934687 39 H 5.242354 3.554708 4.842244 11.456428 2.710671 40 H 7.576867 5.913974 5.370752 15.019885 4.726423 41 H 7.552463 5.229936 5.584482 13.925201 4.710794 42 H 6.364394 3.227649 2.151829 12.875875 3.923153 43 H 3.355993 7.346578 8.722841 7.733454 5.805888 44 H 7.160227 2.101066 2.149709 11.985120 4.924149 45 H 4.091065 8.422493 10.118421 5.633873 7.122908 46 H 2.466969 5.636415 7.806000 5.652138 4.732990 47 H 5.836149 9.788831 11.652419 3.490276 8.894210 48 H 4.853317 7.544922 9.732642 3.492902 7.142994 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491619 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400821 5.887068 4.292277 2.217468 19 C 4.449646 4.387737 2.448794 4.871443 5.830567 20 C 4.739865 4.801619 2.438290 4.685710 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409217 22 C 3.915571 4.543228 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197875 6.527208 24 C 4.939033 5.509480 7.016589 5.349866 3.585025 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159483 6.689243 8.322415 6.587515 4.722763 27 C 5.220292 5.693074 7.001638 5.434514 4.122910 28 C 7.352160 7.800733 9.418724 7.671503 5.972013 29 C 6.581479 6.962018 8.269264 6.702061 5.507723 30 C 7.534777 7.920640 9.396824 7.722615 6.301284 31 C 8.915412 9.243587 10.698143 9.036406 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224256 3.062785 35 H 2.166128 4.185471 3.545711 1.090457 2.752219 36 H 2.171153 4.246275 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753192 39 H 3.745537 3.883468 2.129417 3.619038 4.932959 40 H 5.164522 5.067022 3.424223 5.655722 6.474241 41 H 5.619640 5.710780 3.422446 5.384836 7.020061 42 H 4.984795 2.864844 3.749561 6.270970 5.561882 43 H 4.950746 5.414066 7.177972 5.814501 3.496235 44 H 6.468159 4.457167 4.879811 7.254312 7.021538 45 H 6.339678 6.909288 8.604572 6.862912 4.847299 46 H 4.573973 5.045160 6.138848 4.715822 3.720027 47 H 8.288871 8.727462 10.410882 8.628958 6.866786 48 H 7.047605 7.361112 8.504307 7.054827 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154206 6.828276 4.223153 4.787211 22 C 6.651570 7.277222 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674015 4.182137 7.305867 5.286760 4.844214 26 C 9.119992 9.130663 2.510379 10.485501 10.497982 27 C 8.066271 7.523133 2.483067 9.373291 8.901620 28 C 10.307849 10.118172 3.780685 11.666205 11.498526 29 C 9.384173 8.687929 3.762728 10.673073 10.054907 30 C 10.427966 9.922270 4.269927 11.753238 11.299917 31 C 11.775234 11.141323 5.705403 13.085544 12.508583 32 H 2.753706 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607820 5.461303 5.725705 34 H 2.924685 4.164681 4.682044 4.205563 5.163172 35 H 4.574987 3.832643 4.105479 5.597494 4.991552 36 H 3.392022 2.997361 5.355277 4.177800 3.849482 37 H 4.569210 4.624478 4.322831 5.536293 5.579585 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638283 7.077414 4.050057 5.152036 43 H 7.568296 8.314302 2.211831 8.912770 9.570699 44 H 5.558713 4.721631 8.034106 6.054354 5.274926 45 H 9.259390 9.532732 2.740655 10.625308 10.872732 46 H 7.287509 6.551003 2.670796 8.552471 7.921234 47 H 11.248261 11.153819 4.655688 12.614228 12.531878 48 H 9.708712 8.758027 4.630040 10.943841 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829247 2.538728 9.780059 0.000000 25 C 2.089990 7.711100 5.337758 8.006595 0.000000 26 C 8.953574 3.033743 11.087589 1.400236 9.207903 27 C 7.896475 3.763315 9.716027 1.400044 7.711856 28 C 9.981720 4.413860 12.185012 2.421472 10.024051 29 C 9.042051 4.946631 10.945726 2.421408 8.664181 30 C 10.022812 5.209764 12.122482 2.794416 9.778664 31 C 11.253593 6.621349 13.393869 4.229915 10.857518 32 H 4.831874 4.222487 4.841599 5.693525 5.970052 33 H 3.241121 3.836212 6.112126 4.600672 3.883502 34 H 2.645704 4.504001 5.151885 5.938398 4.135604 35 H 6.340306 4.877271 5.743004 4.911798 6.511197 36 H 6.021309 5.792501 4.343436 6.409702 6.494503 37 H 6.910461 4.659527 5.958470 5.393194 7.551616 38 H 3.708022 5.652608 5.092815 5.579101 3.189904 39 H 4.607738 7.257093 3.370056 7.384759 4.200478 40 H 4.708907 8.511653 2.161045 9.969464 6.012571 41 H 5.595791 9.416791 2.143682 9.809145 5.324044 42 H 1.080353 6.922717 4.875025 8.198036 3.149385 43 H 7.616027 1.079835 9.810051 2.943346 8.514835 44 H 3.134033 8.550243 5.900665 8.599070 1.080329 45 H 9.170593 2.746970 11.342240 2.161771 9.649699 46 H 7.207739 4.023318 8.800274 2.145806 6.904793 47 H 10.881952 5.078145 13.181352 3.404476 10.986247 48 H 9.309489 5.884898 11.086381 3.404585 8.693344 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523544 8.389467 33 H 5.741844 4.807016 6.813693 6.044027 6.944252 34 H 7.004604 6.341890 8.210336 7.650892 8.496039 35 H 6.206984 4.750942 7.156705 5.931178 7.039598 36 H 7.668292 6.413804 8.735323 7.651673 8.729705 37 H 6.494822 5.649383 7.607940 6.895994 7.784596 38 H 6.938041 5.164333 7.776954 6.238482 7.474511 39 H 8.777685 6.964125 9.657512 8.036332 9.329509 40 H 11.147362 10.200552 12.376779 11.527548 12.552397 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254213 8.431660 10.364949 9.635237 10.539016 43 H 2.931804 4.299626 4.260701 5.300774 5.285365 44 H 9.803779 8.154041 10.512484 8.986983 10.140292 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257875 3.317151 0.000000 34 H 9.859930 2.596395 1.778836 0.000000 35 H 8.288826 3.058563 4.272301 4.725598 0.000000 36 H 10.016845 2.494692 4.740901 4.534352 1.776170 37 H 9.103448 2.476313 4.895685 4.856779 1.774556 38 H 8.640447 4.034845 2.565181 3.477634 3.474082 39 H 10.479689 4.295670 4.508390 4.620574 3.509667 40 H 13.911369 4.513897 6.141293 4.680248 6.475780 41 H 12.960236 5.787043 6.573647 6.163895 5.544899 42 H 11.818283 4.753980 3.635544 2.542193 6.738446 43 H 6.625757 5.158462 4.667460 5.278382 5.935430 44 H 11.123686 6.907357 4.773285 5.187207 7.119065 45 H 4.584178 6.831615 6.000113 7.059241 6.641270 46 H 4.599205 5.581956 4.261009 5.806759 3.945547 47 H 2.674588 8.949794 7.729731 9.069286 8.158029 48 H 2.675619 8.054466 6.494010 8.154221 6.175038 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811595 0.000000 39 H 3.131721 4.675445 2.403590 0.000000 40 H 4.990404 6.194780 6.024044 4.948079 0.000000 41 H 4.508952 6.276574 4.742866 2.495743 4.297129 42 H 6.247716 7.042048 4.524317 5.262448 4.303730 43 H 6.831704 5.626771 6.640869 8.315177 9.350491 44 H 7.181756 8.308142 3.714359 4.576924 6.810725 45 H 7.950976 6.659805 7.492086 9.290215 11.199500 46 H 5.617933 5.090142 4.205257 5.936275 9.431949 47 H 9.705033 8.495814 8.823674 10.718791 13.287658 48 H 7.919645 7.341676 6.292762 8.001154 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459961 7.592924 0.000000 44 H 5.556150 4.165025 9.356904 0.000000 45 H 11.634944 9.349094 2.297763 10.327148 0.000000 46 H 8.420654 7.811923 4.764487 7.317422 4.293870 47 H 13.172280 11.218704 4.718798 11.484635 2.456188 48 H 10.454772 9.996476 6.316752 8.892893 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626239944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204799376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000291 -0.000002740 -0.000001770 2 9 0.000000247 -0.000001798 -0.000000424 3 9 -0.000000201 0.000001461 0.000000094 4 8 -0.000000156 0.000001281 0.000000466 5 7 0.000000077 -0.000000776 0.000002541 6 7 -0.000000222 -0.000000309 -0.000001061 7 7 0.000000013 0.000000387 0.000002976 8 7 0.000000315 -0.000000747 0.000004266 9 7 -0.000000297 0.000001629 -0.000000019 10 6 -0.000000006 0.000000094 0.000000016 11 6 0.000000106 -0.000000307 -0.000001317 12 6 0.000000207 -0.000001109 0.000001103 13 6 -0.000000089 0.000000474 0.000000125 14 6 -0.000000142 0.000000913 -0.000002383 15 6 0.000000304 -0.000000874 -0.000001596 16 6 0.000000151 -0.000000483 -0.000000150 17 6 -0.000000277 0.000001786 0.000000271 18 6 0.000000143 -0.000001120 -0.000001427 19 6 -0.000000023 -0.000000191 -0.000000172 20 6 -0.000000245 0.000002157 0.000000311 21 6 0.000000069 -0.000001124 0.000003092 22 6 0.000000335 -0.000002514 -0.000001509 23 6 -0.000000181 0.000001136 0.000000076 24 6 0.000000090 -0.000000564 -0.000001056 25 6 -0.000000201 0.000000496 0.000004295 26 6 0.000000183 -0.000001293 -0.000001364 27 6 -0.000000113 0.000000729 -0.000000482 28 6 0.000000085 -0.000000728 -0.000001076 29 6 -0.000000245 0.000001308 -0.000000254 30 6 -0.000000162 0.000000531 -0.000000449 31 6 0.000000057 0.000001207 -0.000000410 32 1 0.000000120 -0.000001078 -0.000001749 33 1 0.000000174 -0.000001132 0.000001231 34 1 0.000000263 -0.000002001 0.000000780 35 1 -0.000000247 0.000001676 -0.000002105 36 1 -0.000000203 0.000001331 -0.000002435 37 1 -0.000000099 0.000000550 -0.000003465 38 1 -0.000000185 0.000001393 0.000001435 39 1 -0.000000351 0.000002564 0.000000486 40 1 0.000000128 -0.000000981 -0.000000341 41 1 -0.000000428 0.000003183 0.000000524 42 1 0.000000358 -0.000002276 0.000002757 43 1 0.000000488 -0.000003343 -0.000001629 44 1 -0.000000117 0.000001181 0.000004991 45 1 0.000000297 -0.000002311 -0.000001798 46 1 -0.000000179 0.000001292 -0.000000241 47 1 0.000000173 -0.000001293 -0.000001355 48 1 -0.000000304 0.000002333 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000054 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 162 163 211 232 DE= -2.50D-11 DEPred=-4.86D-12 R= 5.15D+00 Trust test= 5.15D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00271 0.00289 0.00477 0.00492 Eigenvalues --- 0.00627 0.01016 0.01151 0.01503 0.01688 Eigenvalues --- 0.01758 0.01793 0.01883 0.02054 0.02100 Eigenvalues --- 0.02134 0.02151 0.02182 0.02192 0.02197 Eigenvalues --- 0.02212 0.02219 0.02235 0.02263 0.02275 Eigenvalues --- 0.02282 0.02320 0.02337 0.02384 0.02497 Eigenvalues --- 0.02536 0.02774 0.02860 0.03946 0.04452 Eigenvalues --- 0.04982 0.05302 0.05575 0.05611 0.05644 Eigenvalues --- 0.05683 0.05883 0.06513 0.06832 0.07224 Eigenvalues --- 0.08055 0.08261 0.08554 0.09267 0.12444 Eigenvalues --- 0.13214 0.14677 0.14964 0.15486 0.15588 Eigenvalues --- 0.15907 0.15954 0.15991 0.16003 0.16021 Eigenvalues --- 0.16045 0.16056 0.16136 0.16386 0.16534 Eigenvalues --- 0.17502 0.19733 0.20365 0.21557 0.21851 Eigenvalues --- 0.22177 0.22713 0.22798 0.23210 0.23772 Eigenvalues --- 0.24200 0.24375 0.24445 0.24975 0.25101 Eigenvalues --- 0.25243 0.25512 0.25929 0.26642 0.27375 Eigenvalues --- 0.28354 0.29561 0.29938 0.31755 0.32318 Eigenvalues --- 0.32793 0.33628 0.33804 0.34387 0.34531 Eigenvalues --- 0.34651 0.34688 0.34843 0.35025 0.35385 Eigenvalues --- 0.35487 0.35502 0.35537 0.35585 0.35665 Eigenvalues --- 0.35725 0.35836 0.36069 0.36205 0.36763 Eigenvalues --- 0.37246 0.39985 0.41926 0.42147 0.42786 Eigenvalues --- 0.43275 0.43837 0.44917 0.45960 0.46524 Eigenvalues --- 0.46672 0.47186 0.47450 0.47866 0.47891 Eigenvalues --- 0.49575 0.49714 0.50151 0.51193 0.51439 Eigenvalues --- 0.53161 0.53707 0.55024 0.55887 0.61847 Eigenvalues --- 0.64759 0.67038 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.67355934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09765162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A85 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 0.00000 0.00000 -0.00001 -0.00001 -2.83763 D6 -0.75214 -0.00000 0.00000 -0.00001 -0.00001 -0.75215 D7 1.36228 -0.00000 0.00000 -0.00001 -0.00001 1.36227 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00001 0.00001 -1.03000 D11 1.05495 0.00000 0.00000 0.00001 0.00001 1.05496 D12 3.11938 0.00000 0.00000 0.00001 0.00001 3.11939 D13 1.96927 0.00000 0.00000 0.00001 0.00001 1.96929 D14 -2.22895 0.00000 0.00000 0.00001 0.00001 -2.22894 D15 -0.16452 0.00000 0.00000 0.00001 0.00001 -0.16451 D16 -0.01686 -0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00000 -0.00000 -3.02802 D19 0.11924 -0.00000 0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 D22 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 0.00000 0.00000 0.00001 0.00001 -3.12654 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00001 0.00001 -0.91326 D31 1.25625 0.00000 0.00000 0.00001 0.00001 1.25627 D32 -2.98096 0.00000 0.00000 0.00001 0.00001 -2.98094 D33 -2.98383 0.00000 0.00000 0.00001 0.00001 -2.98382 D34 -0.81430 0.00000 0.00000 0.00001 0.00001 -0.81429 D35 1.23168 0.00000 0.00000 0.00001 0.00001 1.23169 D36 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D37 -2.93106 0.00000 0.00000 0.00001 0.00001 -2.93105 D38 -0.88508 0.00000 0.00000 0.00001 0.00001 -0.88507 D39 1.23354 0.00000 0.00000 0.00001 0.00001 1.23355 D40 -0.85046 0.00000 0.00000 0.00001 0.00001 -0.85045 D41 -2.95726 0.00000 0.00000 0.00001 0.00001 -2.95725 D42 -2.99522 -0.00000 0.00000 0.00001 0.00001 -2.99522 D43 1.20396 -0.00000 0.00000 0.00001 0.00001 1.20397 D44 -0.90284 -0.00000 0.00000 0.00001 0.00001 -0.90283 D45 -0.88561 0.00000 0.00000 0.00001 0.00001 -0.88561 D46 -2.96962 0.00000 0.00000 0.00001 0.00001 -2.96961 D47 1.20677 0.00000 0.00000 0.00001 0.00001 1.20678 D48 -3.06491 0.00000 0.00000 0.00001 0.00001 -3.06490 D49 0.07177 0.00000 0.00000 0.00001 0.00001 0.07178 D50 1.15600 0.00000 0.00000 0.00001 0.00001 1.15601 D51 -1.99051 0.00000 0.00000 0.00001 0.00001 -1.99050 D52 -0.96256 0.00000 0.00000 0.00001 0.00001 -0.96255 D53 2.17411 0.00000 0.00000 0.00001 0.00001 2.17412 D54 1.11830 -0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 -0.00000 0.00000 0.00000 0.00000 -3.07229 D57 -1.07046 0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02213 0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05785 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93025 0.00000 0.00000 0.00003 0.00003 1.93028 D64 -1.21957 0.00000 0.00000 0.00003 0.00003 -1.21954 D65 -2.17296 0.00000 0.00000 0.00003 0.00003 -2.17293 D66 0.96040 0.00000 0.00000 0.00003 0.00003 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0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13052 D88 0.00396 -0.00000 0.00000 -0.00001 -0.00001 0.00395 D89 -2.92869 -0.00000 0.00000 -0.00005 -0.00005 -2.92874 D90 0.21462 -0.00000 0.00000 -0.00004 -0.00004 0.21458 D91 0.22800 -0.00000 0.00000 -0.00004 -0.00004 0.22796 D92 -2.91188 0.00000 0.00000 -0.00004 -0.00004 -2.91192 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00001 0.00001 -3.13018 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 -0.00001 -0.00001 3.13220 D106 -0.00740 -0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.623100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710434 2.595226 2 9 0 -3.549822 -0.978210 1.772337 3 9 0 -6.993202 -0.951945 -1.391990 4 8 0 -0.814882 0.230065 -1.271374 5 7 0 -2.110057 2.017339 0.699218 6 7 0 1.553238 -1.056735 0.251083 7 7 0 -1.842786 2.724417 -0.423216 8 7 0 -3.649854 3.570811 0.627750 9 7 0 8.624503 1.004149 -1.666965 10 6 0 -1.512276 -0.225119 -0.138782 11 6 0 -0.879984 -1.585548 0.283912 12 6 0 -1.358392 0.815087 0.998532 13 6 0 -2.998292 -0.432522 -0.467528 14 6 0 -0.817025 -2.562824 -0.894357 15 6 0 0.486852 -1.414946 0.895920 16 6 0 -3.943196 -0.794292 0.490863 17 6 0 -3.470605 -0.256790 -1.768118 18 6 0 2.655274 -0.988031 1.077166 19 6 0 -5.286953 -0.974703 0.214134 20 6 0 -4.810350 -0.427852 -2.098994 21 6 0 -3.193711 2.528170 1.301890 22 6 0 2.412464 -1.306224 2.384733 23 6 0 -5.696829 -0.783824 -1.096113 24 6 0 3.949617 -0.574738 0.501324 25 6 0 -2.793001 3.643544 -0.419571 26 6 0 5.148095 -0.723103 1.210053 27 6 0 3.983967 -0.018769 -0.783138 28 6 0 6.352204 -0.316756 0.658016 29 6 0 5.182998 0.389045 -1.346137 30 6 0 6.372893 0.242827 -0.624768 31 6 0 7.618163 0.663701 -1.201682 32 1 0 -1.534016 -2.002977 1.054620 33 1 0 -0.302982 1.077035 1.095165 34 1 0 -1.721688 0.427228 1.949145 35 1 0 -0.154836 -2.176481 -1.669819 36 1 0 -1.811723 -2.712829 -1.320771 37 1 0 -0.436289 -3.529600 -0.556758 38 1 0 -1.005252 1.178528 -1.369924 39 1 0 -2.756063 0.014950 -2.535258 40 1 0 -5.984593 -1.252016 0.993889 41 1 0 -5.164921 -0.289043 -3.112952 42 1 0 -3.601768 2.117736 2.214138 43 1 0 3.096820 -1.312895 3.219992 44 1 0 -2.862525 4.390552 -1.196911 45 1 0 5.149709 -1.170900 2.197680 46 1 0 3.056681 0.090678 -1.332898 47 1 0 7.276178 -0.436247 1.212149 48 1 0 5.201963 0.821306 -2.340136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749405 4.676593 0.000000 4 O 4.603220 4.266614 6.291529 0.000000 5 N 5.071100 3.492538 6.085632 2.958895 0.000000 6 N 2.560267 5.325561 8.703580 3.095435 4.803174 7 N 5.961730 4.630753 6.401637 2.828030 1.353237 8 N 7.154747 4.691874 5.976007 4.775387 2.188460 9 N 9.349834 12.805183 15.742129 9.479329 11.038847 10 C 3.851553 2.893288 5.669158 1.405815 2.467429 11 C 2.835540 3.116456 6.370364 2.391569 3.829668 12 C 3.661446 2.935481 6.370878 2.406269 1.449137 13 C 5.012201 2.370433 4.133248 2.419188 2.855184 14 C 3.922246 4.134058 6.402166 2.818222 5.018895 15 C 1.745966 4.153742 7.835822 3.016245 4.308504 16 C 5.231399 1.353050 3.587831 3.733783 3.362897 17 C 6.247537 3.614075 3.610181 2.745296 3.620842 18 C 2.535069 6.243923 9.959475 4.363643 5.646545 19 C 6.538395 2.333588 2.343382 4.863910 4.390933 20 C 7.394973 4.108410 2.353587 4.132987 4.593532 21 C 5.937454 3.555676 5.814149 4.190681 1.341071 22 C 1.716224 6.002623 10.141781 5.113029 5.860054 23 C 7.493166 3.588235 1.340296 4.989198 4.892306 24 C 3.982660 7.617076 11.111805 5.146903 6.593760 25 C 7.096666 5.170866 6.301255 4.036133 2.088695 26 C 4.708263 8.719805 12.419102 6.528637 7.775072 27 C 4.968186 8.013048 11.033574 4.830035 6.593954 28 C 6.082093 9.986458 13.516873 7.442357 8.778357 29 C 6.286815 9.373175 12.249906 6.000452 7.747481 30 C 6.761083 10.280920 13.441303 7.216812 8.767113 31 C 8.192488 11.673240 14.701650 8.444474 10.004199 32 H 2.776999 2.372496 6.073984 3.303615 4.076895 33 H 3.338493 3.901867 7.420361 2.565133 2.075203 34 H 3.336938 2.312702 6.391726 3.351554 2.059514 35 H 4.386436 4.980986 6.952693 2.527030 5.198399 36 H 4.789839 3.949330 5.472980 3.107532 5.152072 37 H 3.830190 4.650630 7.094718 3.845658 5.928533 38 H 5.213162 4.582593 6.355703 0.972386 2.491094 39 H 6.453406 4.491302 4.493918 2.326341 3.858591 40 H 6.945144 2.570810 2.607634 5.835571 5.078144 41 H 8.347630 5.191295 2.596875 4.752233 5.402243 42 H 5.814329 3.127741 5.824855 4.845496 2.128442 43 H 2.453391 6.810695 11.099965 6.152601 6.675053 44 H 8.044220 6.173525 6.755947 4.637676 3.129481 45 H 4.442693 8.712054 12.664279 7.040836 8.069353 46 H 4.894769 7.377729 10.103995 3.874560 5.876793 47 H 6.784172 10.854022 14.514224 8.489824 9.715173 48 H 7.107573 9.835874 12.359832 6.139563 8.008358 6 7 8 9 10 6 N 0.000000 7 N 5.126867 0.000000 8 N 6.973394 2.255306 0.000000 9 N 7.611106 10.680373 12.748070 0.000000 10 C 3.200149 2.981594 4.423336 10.324763 0.000000 11 C 2.490239 4.472451 5.863313 10.042297 1.558599 12 C 3.541184 2.429310 3.603095 10.334351 1.548933 13 C 4.649997 3.362056 4.201290 11.772512 1.536012 14 C 3.032900 5.406392 6.925548 10.122385 2.553259 15 C 1.296654 4.929671 6.483982 8.868020 2.546136 16 C 5.507918 4.198640 4.377089 12.877797 2.574836 17 C 5.473215 3.653238 4.519164 12.161079 2.547703 18 C 1.378992 6.022123 7.793565 6.865182 4.407839 19 C 6.840783 5.094310 4.849007 14.176847 3.864533 20 C 6.812753 4.642356 4.977067 13.517860 3.841982 21 C 6.040635 2.199888 1.322736 12.280347 3.533181 22 C 2.313651 6.499062 7.976476 7.768108 4.789625 23 C 7.379219 5.254921 5.111229 14.443796 4.328870 24 C 2.457148 6.729868 8.657570 5.389705 5.510376 25 C 6.436785 1.322013 1.355127 11.784812 4.084808 26 C 3.735497 7.964005 9.807175 4.831774 6.813802 27 C 2.838209 6.450245 8.552830 4.833434 5.537730 28 C 4.872703 8.807704 10.731041 3.509084 7.905272 29 C 4.220965 7.461058 9.593703 3.510732 6.830929 30 C 5.068042 8.584654 10.634835 2.595291 7.913978 31 C 6.469447 9.714016 11.779911 1.159790 9.234970 32 H 3.327489 4.962619 5.977131 10.938251 2.141368 33 H 2.951440 2.718519 4.199875 9.345301 2.163475 34 H 3.976267 3.304517 3.917400 10.975097 2.197465 35 H 2.803785 5.331229 7.108118 9.337730 2.827460 36 H 4.066489 5.510917 6.830782 11.083799 2.770462 37 H 3.275040 6.411614 7.883267 10.192418 3.500292 38 H 3.764297 1.996871 4.087499 9.635912 1.934686 39 H 5.242354 3.554716 4.842276 11.456427 2.710671 40 H 7.576859 5.913947 5.370729 15.019857 4.726423 41 H 7.552465 5.229933 5.584510 13.925208 4.710794 42 H 6.364349 3.227649 2.151829 12.875742 3.923160 43 H 3.355993 7.346602 8.722838 7.733454 5.805893 44 H 7.160208 2.101066 2.149709 11.985011 4.924147 45 H 4.091073 8.422444 10.118340 5.633872 7.122893 46 H 2.466960 5.636389 7.805964 5.652139 4.732971 47 H 5.836154 9.788755 11.652305 3.490275 8.894184 48 H 4.853313 7.544859 9.732563 3.492903 7.142966 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528860 0.000000 14 C 1.532107 3.909782 3.078685 0.000000 15 C 1.507282 2.896291 3.869157 2.494556 0.000000 16 C 3.170518 3.086914 1.393641 3.849609 4.491615 17 C 3.561986 3.642076 1.394810 3.622532 4.909163 18 C 3.672102 4.400788 5.887061 4.292288 2.217468 19 C 4.449649 4.387735 2.448794 4.871462 5.830563 20 C 4.739861 4.801623 2.438290 4.685713 6.164756 21 C 4.828280 2.528849 3.454667 6.032443 5.409207 22 C 3.915570 4.543223 6.178595 4.770857 2.436467 23 C 5.074369 5.076031 2.792961 5.197887 6.527206 24 C 4.939034 5.509427 7.016576 5.349887 3.585025 25 C 5.612302 3.474089 4.081514 6.530614 6.170598 26 C 6.159488 6.689181 8.322400 6.587547 4.722766 27 C 5.220288 5.693018 7.001624 5.434529 4.122907 28 C 7.352165 7.800661 9.418706 7.671540 5.972016 29 C 6.581476 6.961951 8.269246 6.702082 5.507721 30 C 7.534778 7.920565 9.396804 7.722647 6.301285 31 C 8.915414 9.243505 10.698121 9.036443 7.718569 32 H 1.093615 2.824088 2.631989 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179834 2.621737 34 H 2.744583 1.089074 2.865169 4.224255 3.062766 35 H 2.166127 4.185466 3.545722 1.090457 2.752220 36 H 2.171153 4.246277 2.708463 1.092591 3.446979 37 H 2.164008 4.705901 4.020413 1.092515 2.726577 38 H 3.223505 2.422062 2.716986 3.776150 3.753203 39 H 3.745529 3.883475 2.129417 3.619026 4.932959 40 H 5.164527 5.067018 3.424223 5.655745 6.474236 41 H 5.619634 5.710785 3.422446 5.384834 7.020060 42 H 4.984796 2.864843 3.749577 6.270979 5.561865 43 H 4.950745 5.414065 7.177970 5.814497 3.496235 44 H 6.468159 4.457167 4.879802 7.254312 7.021543 45 H 6.339687 6.909231 8.604560 6.862948 4.847306 46 H 4.573963 5.045117 6.138836 4.715823 3.720021 47 H 8.288878 8.727386 10.410863 8.629000 6.866790 48 H 7.047599 7.361046 8.504289 7.054844 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627299 6.793876 0.000000 19 C 1.383767 2.782776 7.988991 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501178 4.154229 6.828236 4.223150 4.787234 22 C 6.651559 7.277224 1.367456 8.006400 8.546602 23 C 2.365128 2.384413 8.632640 1.386066 1.385038 24 C 7.895873 7.766025 1.475713 9.249685 9.138942 25 C 4.673995 4.182145 7.305848 5.286737 4.844216 26 C 9.119971 9.130659 2.510379 10.485485 10.497981 27 C 8.066252 7.523129 2.483068 9.373277 8.901620 28 C 10.307824 10.118166 3.780686 11.666186 11.498524 29 C 9.384150 8.687923 3.762728 10.673056 10.054905 30 C 10.427940 9.922264 4.269928 11.753219 11.299915 31 C 11.775206 11.141316 5.705404 13.085523 12.508581 32 H 2.753704 3.842836 4.310543 3.980992 4.812553 33 H 4.137415 4.473401 3.607783 5.461302 5.725706 34 H 2.924687 4.164689 4.681998 4.205566 5.163180 35 H 4.575005 3.832650 4.105491 5.597516 4.991564 36 H 3.392046 2.997354 5.355287 4.177827 3.849482 37 H 4.569225 4.624473 4.322851 5.536309 5.579583 38 H 3.998258 2.880393 4.907309 5.047634 4.194136 39 H 3.349861 1.083013 6.583172 3.865744 2.146275 40 H 2.151708 3.865138 8.644300 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400905 4.638312 7.077363 4.050067 5.152068 43 H 7.568284 8.314305 2.211832 8.912756 9.570698 44 H 5.558690 4.721633 8.034096 6.054325 5.274921 45 H 9.259372 9.532731 2.740656 10.625293 10.872732 46 H 7.287493 6.551001 2.670796 8.552460 7.921235 47 H 11.248235 11.153813 4.655689 12.614208 12.531876 48 H 9.708689 8.758021 4.630041 10.943825 10.092817 21 22 23 24 25 21 C 0.000000 22 C 6.877815 0.000000 23 C 4.794301 8.840239 0.000000 24 C 7.829182 2.538728 9.780053 0.000000 25 C 2.089990 7.711109 5.337745 8.006550 0.000000 26 C 8.953488 3.033740 11.087581 1.400236 9.207839 27 C 7.896411 3.763319 9.716021 1.400044 7.711810 28 C 9.981617 4.413858 12.185003 2.421473 10.023969 29 C 9.041967 4.946634 10.945719 2.421408 8.664113 30 C 10.022710 5.209765 12.122473 2.794416 9.778578 31 C 11.253477 6.621350 13.393859 4.229916 10.857416 32 H 4.831875 4.222485 4.841589 5.693526 5.970049 33 H 3.241119 3.836216 6.112126 4.600608 3.883503 34 H 2.645703 4.503977 5.151891 5.938335 4.135603 35 H 6.340313 4.877271 5.743023 4.911820 6.511201 36 H 6.021321 5.792500 4.343452 6.409719 6.494501 37 H 6.910465 4.659524 5.958478 5.393229 7.551617 38 H 3.708030 5.652630 5.092808 5.579089 3.189910 39 H 4.607768 7.257100 3.370057 7.384762 4.200499 40 H 4.708895 8.511637 2.161046 9.969446 6.012540 41 H 5.595819 9.416791 2.143682 9.809149 5.324053 42 H 1.080353 6.922687 4.875048 8.197961 3.149385 43 H 7.616015 1.079835 9.810043 2.943348 8.514852 44 H 3.134032 8.550260 5.900644 8.599034 1.080329 45 H 9.170508 2.746963 11.342234 2.161771 9.649638 46 H 7.207696 4.023324 8.800270 2.145806 6.904767 47 H 10.881838 5.078142 13.181342 3.404477 10.986154 48 H 9.309408 5.884902 11.086374 3.404585 8.693276 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805355 6.145126 8.074224 7.523542 8.389469 33 H 5.741771 4.806946 6.813607 6.043944 6.944161 34 H 7.004530 6.341828 8.210253 7.650819 8.495956 35 H 6.207016 4.750959 7.156742 5.931202 7.039633 36 H 7.668321 6.413815 8.735357 7.651692 8.729735 37 H 6.494874 5.649411 7.608001 6.896034 7.784651 38 H 6.938023 5.164314 7.776925 6.238452 7.474477 39 H 8.777688 6.964127 9.657513 8.036333 9.329509 40 H 11.147341 10.200534 12.376755 11.527527 12.552373 41 H 11.190848 9.444745 12.118792 10.519546 11.815037 42 H 9.254116 8.431588 10.364836 9.635146 10.538905 43 H 2.931798 4.299632 4.260696 5.300780 5.285367 44 H 9.803723 8.154003 10.512409 8.986922 10.140213 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796145 0.000000 33 H 8.257777 3.317161 0.000000 34 H 9.859840 2.596400 1.778836 0.000000 35 H 8.288866 3.058563 4.272288 4.725593 0.000000 36 H 10.016880 2.494693 4.740897 4.534359 1.776170 37 H 9.103510 2.476312 4.895682 4.856778 1.774556 38 H 8.640406 4.034845 2.565180 3.477636 3.474080 39 H 10.479688 4.295655 4.508393 4.620582 3.509664 40 H 13.911343 4.513896 6.141290 4.680249 6.475804 41 H 12.960243 5.787027 6.573649 6.163904 5.544908 42 H 11.818159 4.753982 3.635540 2.542191 6.738454 43 H 6.625758 5.158459 4.667473 5.278362 5.935427 44 H 11.123590 6.907353 4.773287 5.187206 7.119069 45 H 4.584178 6.831626 6.000048 7.059170 6.641305 46 H 4.599205 5.581947 4.260953 5.806710 3.945550 47 H 2.674588 8.949803 7.729642 9.069198 8.158071 48 H 2.675619 8.054461 6.493928 8.154150 6.175058 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974351 4.811593 0.000000 39 H 3.131698 4.675431 2.403593 0.000000 40 H 4.990437 6.194802 6.024035 4.948079 0.000000 41 H 4.508945 6.276567 4.742863 2.495743 4.297129 42 H 6.247735 7.042054 4.524325 5.262480 4.303730 43 H 6.831701 5.626765 6.640897 8.315186 9.350471 44 H 7.181750 8.308142 3.714364 4.576942 6.810689 45 H 7.951011 6.659862 7.492072 9.290219 11.199481 46 H 5.617932 5.090152 4.205245 5.936278 9.431935 47 H 9.705074 8.495882 8.823643 10.718792 13.287632 48 H 7.919659 7.341710 6.292728 8.001154 11.855522 41 42 43 44 45 41 H 0.000000 42 H 6.050944 0.000000 43 H 10.459962 7.592894 0.000000 44 H 5.556153 4.165025 9.356930 0.000000 45 H 11.634950 9.348997 2.297746 10.327095 0.000000 46 H 8.420660 7.811874 4.764497 7.317405 4.293871 47 H 13.172285 11.218579 4.718790 11.484549 2.456187 48 H 10.454778 9.996390 6.316760 8.892831 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833297 0.0628131 0.0597449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7642437437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7220996706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000000 0.000003 0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000372 -0.000002597 -0.000001793 2 9 0.000000200 -0.000001819 -0.000000469 3 9 -0.000000178 0.000001413 0.000000103 4 8 -0.000000156 0.000001177 0.000000384 5 7 0.000000215 -0.000000813 0.000002473 6 7 0.000000437 -0.000000294 -0.000001371 7 7 -0.000000066 0.000000475 0.000003277 8 7 -0.000000132 -0.000000528 0.000004192 9 7 -0.000000128 0.000001590 -0.000000150 10 6 -0.000000003 0.000000156 0.000000216 11 6 -0.000000089 -0.000000243 -0.000001472 12 6 0.000000102 -0.000000947 0.000001145 13 6 -0.000000067 0.000000510 -0.000000140 14 6 -0.000000100 0.000000829 -0.000002513 15 6 -0.000000126 -0.000000988 -0.000001132 16 6 -0.000000105 -0.000000547 -0.000000044 17 6 -0.000000183 0.000001821 0.000000411 18 6 0.000000005 -0.000001155 -0.000001235 19 6 0.000000187 -0.000000226 -0.000000115 20 6 -0.000000383 0.000002146 0.000000366 21 6 0.000000395 -0.000001572 0.000003076 22 6 0.000000370 -0.000002468 -0.000001551 23 6 -0.000000120 0.000001168 0.000000022 24 6 0.000000064 -0.000000545 -0.000001009 25 6 0.000000052 0.000000452 0.000004185 26 6 0.000000224 -0.000001304 -0.000001327 27 6 -0.000000095 0.000000796 -0.000000546 28 6 0.000000051 -0.000000848 -0.000001031 29 6 -0.000000127 0.000001329 -0.000000166 30 6 -0.000000008 0.000000659 -0.000000725 31 6 -0.000000406 0.000001088 -0.000000157 32 1 0.000000166 -0.000001095 -0.000001745 33 1 0.000000142 -0.000001150 0.000001271 34 1 0.000000300 -0.000002024 0.000000735 35 1 -0.000000233 0.000001697 -0.000002116 36 1 -0.000000165 0.000001351 -0.000002405 37 1 -0.000000107 0.000000555 -0.000003425 38 1 -0.000000182 0.000001387 0.000001453 39 1 -0.000000334 0.000002615 0.000000519 40 1 0.000000126 -0.000001032 -0.000000378 41 1 -0.000000446 0.000003208 0.000000491 42 1 0.000000288 -0.000002219 0.000002728 43 1 0.000000375 -0.000003327 -0.000001737 44 1 -0.000000126 0.000001270 0.000004942 45 1 0.000000314 -0.000002287 -0.000001857 46 1 -0.000000175 0.000001351 -0.000000217 47 1 0.000000186 -0.000001345 -0.000001368 48 1 -0.000000332 0.000002333 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004942 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000083 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 162 163 211 233 DE= 5.23D-11 DEPred=-2.62D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00254 0.00282 0.00298 0.00477 0.00520 Eigenvalues --- 0.00634 0.01013 0.01154 0.01526 0.01745 Eigenvalues --- 0.01771 0.01826 0.01885 0.02064 0.02100 Eigenvalues --- 0.02137 0.02152 0.02183 0.02194 0.02198 Eigenvalues --- 0.02214 0.02220 0.02236 0.02263 0.02276 Eigenvalues --- 0.02282 0.02321 0.02355 0.02418 0.02499 Eigenvalues --- 0.02537 0.02793 0.02930 0.03935 0.04463 Eigenvalues --- 0.04998 0.05305 0.05579 0.05615 0.05645 Eigenvalues --- 0.05682 0.05891 0.06532 0.06882 0.07253 Eigenvalues --- 0.08127 0.08263 0.08541 0.09267 0.12458 Eigenvalues --- 0.13251 0.14720 0.15003 0.15507 0.15617 Eigenvalues --- 0.15908 0.15961 0.15992 0.16003 0.16022 Eigenvalues --- 0.16045 0.16056 0.16141 0.16421 0.16529 Eigenvalues --- 0.17595 0.19764 0.20632 0.21595 0.21855 Eigenvalues --- 0.22300 0.22750 0.22870 0.23235 0.23778 Eigenvalues --- 0.24195 0.24391 0.24480 0.24977 0.25101 Eigenvalues --- 0.25262 0.25509 0.25938 0.26732 0.27382 Eigenvalues --- 0.28405 0.29531 0.29980 0.31777 0.32313 Eigenvalues --- 0.32758 0.33659 0.33844 0.34402 0.34530 Eigenvalues --- 0.34638 0.34695 0.34866 0.35003 0.35382 Eigenvalues --- 0.35472 0.35504 0.35547 0.35591 0.35668 Eigenvalues --- 0.35726 0.35835 0.36078 0.36215 0.36771 Eigenvalues --- 0.37269 0.39990 0.41925 0.42140 0.42773 Eigenvalues --- 0.43305 0.43819 0.44927 0.45985 0.46543 Eigenvalues --- 0.46666 0.47187 0.47416 0.47864 0.47918 Eigenvalues --- 0.49535 0.49718 0.50257 0.51151 0.51416 Eigenvalues --- 0.53162 0.53735 0.55031 0.55883 0.61783 Eigenvalues --- 0.64796 0.67134 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.52821578D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53745437D-03 Quartic linear search produced a step of -0.83833. Iteration 1 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85633 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 0.00000 -0.00000 1.94830 A26 1.90782 -0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 -0.00000 0.00000 2.11388 A38 2.18356 -0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 -0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 -0.00000 2.21375 A57 1.92119 0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 -0.00000 0.00000 -0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 A85 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14088 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D3 -0.00556 0.00000 -0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 -0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00001 -0.00000 0.00001 -2.83763 D6 -0.75215 0.00000 0.00001 -0.00000 0.00001 -0.75215 D7 1.36227 0.00000 0.00001 -0.00000 0.00001 1.36227 D8 3.03667 -0.00000 -0.00000 0.00000 -0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.546628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710356 2.595248 2 9 0 -3.549834 -0.978242 1.772327 3 9 0 -6.993188 -0.951986 -1.392028 4 8 0 -0.814881 0.230091 -1.271350 5 7 0 -2.110092 2.017344 0.699234 6 7 0 1.553247 -1.056725 0.251087 7 7 0 -1.842808 2.724432 -0.423191 8 7 0 -3.649903 3.570801 0.627748 9 7 0 8.624529 1.004058 -1.667003 10 6 0 -1.512281 -0.225106 -0.138767 11 6 0 -0.879977 -1.585529 0.283926 12 6 0 -1.358420 0.815098 0.998554 13 6 0 -2.998292 -0.432522 -0.467527 14 6 0 -0.817008 -2.562802 -0.894346 15 6 0 0.486858 -1.414914 0.895933 16 6 0 -3.943199 -0.794315 0.490853 17 6 0 -3.470597 -0.256781 -1.768119 18 6 0 2.655282 -0.988003 1.077171 19 6 0 -5.286952 -0.974740 0.214110 20 6 0 -4.810337 -0.427856 -2.099008 21 6 0 -3.193762 2.528161 1.301890 22 6 0 2.412469 -1.306158 2.384747 23 6 0 -5.696819 -0.783851 -1.096138 24 6 0 3.949628 -0.574732 0.501320 25 6 0 -2.793033 3.643550 -0.419557 26 6 0 5.148110 -0.723140 1.210034 27 6 0 3.983976 -0.018745 -0.783133 28 6 0 6.352223 -0.316816 0.657989 29 6 0 5.183012 0.389046 -1.346140 30 6 0 6.372911 0.242786 -0.624787 31 6 0 7.618186 0.663633 -1.201711 32 1 0 -1.534004 -2.002966 1.054633 33 1 0 -0.303014 1.077054 1.095202 34 1 0 -1.721726 0.427232 1.949160 35 1 0 -0.154824 -2.176450 -1.669808 36 1 0 -1.811705 -2.712817 -1.320759 37 1 0 -0.436260 -3.529574 -0.556749 38 1 0 -1.005255 1.178554 -1.369895 39 1 0 -2.756052 0.014976 -2.535251 40 1 0 -5.984595 -1.252071 0.993855 41 1 0 -5.164901 -0.289039 -3.112967 42 1 0 -3.601831 2.117717 2.214129 43 1 0 3.096823 -1.312805 3.220006 44 1 0 -2.862551 4.390561 -1.196894 45 1 0 5.149723 -1.170954 2.197653 46 1 0 3.056687 0.090733 -1.332881 47 1 0 7.276201 -0.436341 1.212108 48 1 0 5.201976 0.821321 -2.340133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603196 4.266615 6.291530 0.000000 5 N 5.071070 3.492552 6.085633 2.958893 0.000000 6 N 2.560267 5.325576 8.703582 3.095438 4.803205 7 N 5.961693 4.630770 6.401649 2.828028 1.353237 8 N 7.154721 4.691894 5.976007 4.775382 2.188460 9 N 9.349832 12.805218 15.742135 9.479348 11.038927 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370365 2.391568 3.829669 12 C 3.661417 2.935487 6.370877 2.406269 1.449137 13 C 5.012196 2.370433 4.133248 2.419189 2.855184 14 C 3.922260 4.134043 6.402157 2.818224 5.018895 15 C 1.745966 4.153749 7.835825 3.016236 4.308507 16 C 5.231399 1.353050 3.587831 3.733784 3.362906 17 C 6.247533 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243940 9.959478 4.363637 5.646568 19 C 6.538399 2.333588 2.343382 4.863911 4.390940 20 C 7.394973 4.108410 2.353587 4.132987 4.593527 21 C 5.937431 3.555693 5.814142 4.190676 1.341071 22 C 1.716224 6.002635 10.141787 5.113011 5.860049 23 C 7.493169 3.588235 1.340296 4.989198 4.892308 24 C 3.982659 7.617099 11.111809 5.146906 6.593802 25 C 7.096631 5.170886 6.301266 4.036129 2.088695 26 C 4.708263 8.719832 12.419107 6.528643 7.775131 27 C 4.968184 8.013071 11.033577 4.830042 6.593992 28 C 6.082093 9.986489 13.516878 7.442367 8.778427 29 C 6.286814 9.373201 12.249911 6.000464 7.747533 30 C 6.761082 10.280950 13.441308 7.216825 8.767179 31 C 8.192486 11.673273 14.701656 8.444490 10.004274 32 H 2.777003 2.372491 6.073993 3.303616 4.076896 33 H 3.338449 3.901869 7.420360 2.565135 2.075203 34 H 3.336921 2.312705 6.391721 3.351554 2.059514 35 H 4.386448 4.980973 6.952676 2.527031 5.198398 36 H 4.789852 3.949306 5.472968 3.107540 5.152070 37 H 3.830216 4.650616 7.094713 3.845658 5.928533 38 H 5.213130 4.582598 6.355708 0.972386 2.491090 39 H 6.453398 4.491302 4.493918 2.326342 3.858579 40 H 6.945152 2.570810 2.607633 5.835572 5.078154 41 H 8.347629 5.191295 2.596876 4.752234 5.402235 42 H 5.814316 3.127755 5.824839 4.845491 2.128442 43 H 2.453392 6.810709 11.099972 6.152580 6.675039 44 H 8.044183 6.173547 6.755964 4.637672 3.129481 45 H 4.442693 8.712079 12.664282 7.040838 8.069412 46 H 4.894767 7.377746 10.103997 3.874564 5.876812 47 H 6.784172 10.854055 14.514230 8.489835 9.715251 48 H 7.107571 9.835900 12.359836 6.139578 8.008405 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973424 2.255306 0.000000 9 N 7.611106 10.680445 12.748167 0.000000 10 C 3.200162 2.981597 4.423334 10.324790 0.000000 11 C 2.490239 4.472452 5.863314 10.042297 1.558599 12 C 3.541219 2.429310 3.603095 10.334418 1.548933 13 C 4.650004 3.362063 4.201288 11.772531 1.536012 14 C 3.032885 5.406394 6.925544 10.122357 2.553258 15 C 1.296654 4.929667 6.483986 8.868019 2.546135 16 C 5.507927 4.198655 4.377100 12.877822 2.574836 17 C 5.473217 3.653240 4.519150 12.161086 2.547703 18 C 1.378992 6.022132 7.793589 6.865182 4.407845 19 C 6.840790 5.094325 4.849017 14.176866 3.864532 20 C 6.812754 4.642361 4.977054 13.517864 3.841982 21 C 6.040669 2.199887 1.322736 12.280441 3.533178 22 C 2.313651 6.499042 7.976473 7.768106 4.789620 23 C 7.379223 5.254932 5.111228 14.443806 4.328870 24 C 2.457148 6.729897 8.657615 5.389704 5.510390 25 C 6.436807 1.322013 1.355127 11.784896 4.084809 26 C 3.735492 7.964051 9.807244 4.831774 6.813818 27 C 2.838214 6.450271 8.552868 4.833434 5.537747 28 C 4.872700 8.807762 10.731124 3.509084 7.905293 29 C 4.220969 7.461100 9.593758 3.510732 6.830950 30 C 5.068042 8.584711 10.634912 2.595290 7.914000 31 C 6.469446 9.714082 11.779999 1.159790 9.234995 32 H 3.327488 4.962622 5.977135 10.938249 2.141369 33 H 2.951482 2.718517 4.199876 9.345380 2.163476 34 H 3.976308 3.304518 3.917400 10.975170 2.197464 35 H 2.803770 5.331228 7.108111 9.337702 2.827458 36 H 4.066477 5.510923 6.830777 11.083773 2.770463 37 H 3.275014 6.411615 7.883265 10.192369 3.500292 38 H 3.764304 1.996869 4.087492 9.635947 1.934687 39 H 5.242354 3.554710 4.842254 11.456429 2.710671 40 H 7.576867 5.913966 5.370746 15.019880 4.726423 41 H 7.552464 5.229934 5.584491 13.925204 4.710794 42 H 6.364388 3.227649 2.151829 12.875842 3.923156 43 H 3.355993 7.346573 8.722828 7.733450 5.805884 44 H 7.160226 2.101066 2.149709 11.985091 4.924149 45 H 4.091064 8.422490 10.118412 5.633873 7.122906 46 H 2.466971 5.636396 7.805978 5.652138 4.732984 47 H 5.836150 9.788821 11.652400 3.490275 8.894206 48 H 4.853319 7.544898 9.732612 3.492902 7.142988 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869158 2.494556 0.000000 16 C 3.170516 3.086916 1.393641 3.849597 4.491619 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400813 5.887066 4.292279 2.217467 19 C 4.449648 4.387736 2.448794 4.871449 5.830567 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828281 2.528849 3.454662 6.032439 5.409215 22 C 3.915570 4.543221 6.178595 4.770861 2.436467 23 C 5.074370 5.076029 2.792961 5.197879 6.527208 24 C 4.939033 5.509469 7.016586 5.349871 3.585025 25 C 5.612303 3.474089 4.081519 6.530613 6.170596 26 C 6.159482 6.689233 8.322412 6.587519 4.722762 27 C 5.220294 5.693058 7.001635 5.434523 4.122910 28 C 7.352161 7.800720 9.418721 7.671510 5.972013 29 C 6.581481 6.962000 8.269260 6.702071 5.507724 30 C 7.534778 7.920623 9.396820 7.722624 6.301284 31 C 8.915414 9.243569 10.698139 9.036417 7.718569 32 H 1.093615 2.824085 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179838 2.621738 34 H 2.744586 1.089074 2.865166 4.224257 3.062782 35 H 2.166127 4.185469 3.545712 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446979 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422061 2.716989 3.776152 3.753193 39 H 3.745535 3.883470 2.129417 3.619033 4.932958 40 H 5.164525 5.067020 3.424223 5.655729 6.474241 41 H 5.619639 5.710780 3.422446 5.384835 7.020060 42 H 4.984797 2.864844 3.749568 6.270974 5.561879 43 H 4.950746 5.414057 7.177968 5.814504 3.496235 44 H 6.468159 4.457167 4.879809 7.254312 7.021539 45 H 6.339677 6.909281 8.604569 6.862913 4.847298 46 H 4.573974 5.045143 6.138844 4.715832 3.720028 47 H 8.288871 8.727450 10.410879 8.628963 6.866786 48 H 7.047607 7.361092 8.504303 7.054839 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793875 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154214 6.828266 4.223153 4.787218 22 C 6.651566 7.277220 1.367456 8.006408 8.546601 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895888 7.766027 1.475713 9.249697 9.138942 25 C 4.674010 4.182140 7.305861 5.286754 4.844215 26 C 9.119989 9.130662 2.510379 10.485499 10.497982 27 C 8.066267 7.523132 2.483067 9.373288 8.901620 28 C 10.307844 10.118171 3.780685 11.666202 11.498526 29 C 9.384168 8.687928 3.762728 10.673070 10.054907 30 C 10.427961 9.922269 4.269927 11.753235 11.299918 31 C 11.775228 11.141322 5.705403 13.085541 12.508584 32 H 2.753708 3.842847 4.310542 3.980998 4.812565 33 H 4.137416 4.473399 3.607811 5.461302 5.725705 34 H 2.924685 4.164683 4.682035 4.205563 5.163173 35 H 4.574991 3.832642 4.105483 5.597499 4.991553 36 H 3.392028 2.997360 5.355279 4.177807 3.849483 37 H 4.569216 4.624477 4.322836 5.536300 5.579585 38 H 3.998263 2.880395 4.907304 5.047640 4.194139 39 H 3.349861 1.083013 6.583167 3.865744 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400903 4.638293 7.077402 4.050062 5.152046 43 H 7.568291 8.314300 2.211831 8.912765 9.570697 44 H 5.558707 4.721632 8.034102 6.054346 5.274924 45 H 9.259388 9.532731 2.740655 10.625306 10.872731 46 H 7.287505 6.551002 2.670796 8.552469 7.921234 47 H 11.248257 11.153818 4.655688 12.614225 12.531878 48 H 9.708707 8.758026 4.630040 10.943838 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794294 8.840244 0.000000 24 C 7.829232 2.538728 9.780058 0.000000 25 C 2.089990 7.711094 5.337754 8.006584 0.000000 26 C 8.953560 3.033743 11.087588 1.400236 9.207893 27 C 7.896454 3.763314 9.716026 1.400044 7.711838 28 C 9.981700 4.413859 12.185011 2.421472 10.024036 29 C 9.042025 4.946630 10.945725 2.421408 8.664158 30 C 10.022788 5.209763 12.122481 2.794415 9.778642 31 C 11.253564 6.621348 13.393868 4.229915 10.857492 32 H 4.831878 4.222486 4.841599 5.693525 5.970053 33 H 3.241120 3.836205 6.112125 4.600658 3.883502 34 H 2.645704 4.503992 5.151886 5.938386 4.135604 35 H 6.340307 4.877275 5.743008 4.911804 6.511196 36 H 6.021313 5.792503 4.343441 6.409706 6.494503 37 H 6.910464 4.659531 5.958474 5.393201 7.551616 38 H 3.708024 5.652607 5.092813 5.579097 3.189905 39 H 4.607747 7.257091 3.370056 7.384759 4.200485 40 H 4.708904 8.511649 2.161045 9.969461 6.012563 41 H 5.595799 9.416789 2.143682 9.809145 5.324046 42 H 1.080353 6.922704 4.875033 8.198019 3.149385 43 H 7.616013 1.079835 9.810048 2.943345 8.514827 44 H 3.134033 8.550239 5.900659 8.599061 1.080329 45 H 9.170583 2.746970 11.342239 2.161771 9.649695 46 H 7.207717 4.023317 8.800274 2.145806 6.904773 47 H 10.881933 5.078145 13.181351 3.404476 10.986232 48 H 9.309461 5.884897 11.086381 3.404585 8.693316 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145130 8.074218 7.523545 8.389468 33 H 5.741832 4.806995 6.813678 6.044004 6.944231 34 H 7.004592 6.341873 8.210321 7.650873 8.496021 35 H 6.206988 4.750952 7.156712 5.931190 7.039609 36 H 7.668295 6.413812 8.735329 7.651683 8.729714 37 H 6.494828 5.649395 7.607950 6.896008 7.784609 38 H 6.938039 5.164324 7.776949 6.238472 7.474503 39 H 8.777685 6.964125 9.657512 8.036333 9.329509 40 H 11.147359 10.200548 12.376775 11.527544 12.552392 41 H 11.190843 9.444741 12.118788 10.519542 11.815032 42 H 9.254196 8.431638 10.364927 9.635210 10.538989 43 H 2.931804 4.299623 4.260699 5.300771 5.285363 44 H 9.803771 8.154024 10.512471 8.986961 10.140272 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796143 0.000000 33 H 8.257852 3.317154 0.000000 34 H 9.859910 2.596398 1.778836 0.000000 35 H 8.288839 3.058563 4.272298 4.725597 0.000000 36 H 10.016856 2.494692 4.740900 4.534354 1.776170 37 H 9.103464 2.476313 4.895684 4.856780 1.774556 38 H 8.640438 4.034846 2.565180 3.477634 3.474080 39 H 10.479689 4.295667 4.508391 4.620576 3.509662 40 H 13.911364 4.513900 6.141291 4.680247 6.475786 41 H 12.960238 5.787041 6.573647 6.163897 5.544899 42 H 11.818252 4.753984 3.635542 2.542192 6.738449 43 H 6.625754 5.158462 4.667453 5.278370 5.935433 44 H 11.123662 6.907358 4.773286 5.187207 7.119064 45 H 4.584178 6.831614 6.000106 7.059232 6.641271 46 H 4.599205 5.581957 4.260986 5.806742 3.945560 47 H 2.674588 8.949795 7.729717 9.069272 8.158036 48 H 2.675619 8.054468 6.493985 8.154201 6.175052 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811593 0.000000 39 H 3.131715 4.675440 2.403592 0.000000 40 H 4.990413 6.194789 6.024041 4.948079 0.000000 41 H 4.508951 6.276572 4.742866 2.495743 4.297129 42 H 6.247722 7.042052 4.524319 5.262458 4.303731 43 H 6.831707 5.626777 6.640867 8.315175 9.350486 44 H 7.181754 8.308141 3.714359 4.576929 6.810715 45 H 7.950977 6.659806 7.492085 9.290214 11.199497 46 H 5.617943 5.090156 4.205247 5.936276 9.431946 47 H 9.705039 8.495822 8.823669 10.718791 13.287654 48 H 7.919658 7.341693 6.292750 8.001155 11.855539 41 42 43 44 45 41 H 0.000000 42 H 6.050918 0.000000 43 H 10.459958 7.592907 0.000000 44 H 5.556150 4.165025 9.356898 0.000000 45 H 11.634944 9.349081 2.297766 10.327145 0.000000 46 H 8.420656 7.811901 4.764485 7.317403 4.293870 47 H 13.172281 11.218682 4.718797 11.484623 2.456189 48 H 10.454775 9.996447 6.316749 8.892866 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631561735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210121096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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= -0.000000 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000370 -0.000002650 -0.000001876 2 9 0.000000214 -0.000001831 -0.000000461 3 9 -0.000000227 0.000001415 0.000000073 4 8 -0.000000155 0.000001280 0.000000442 5 7 -0.000000098 -0.000000623 0.000002475 6 7 -0.000000149 -0.000000212 -0.000001253 7 7 0.000000057 0.000000330 0.000003413 8 7 -0.000000147 -0.000000646 0.000004329 9 7 -0.000000152 0.000001561 -0.000000134 10 6 -0.000000101 0.000000116 0.000000120 11 6 0.000000034 -0.000000265 -0.000001348 12 6 0.000000134 -0.000000908 0.000001127 13 6 -0.000000188 0.000000467 0.000000028 14 6 -0.000000128 0.000000828 -0.000002422 15 6 0.000000084 -0.000001019 -0.000001357 16 6 0.000000134 -0.000000435 -0.000000300 17 6 -0.000000122 0.000001805 0.000000508 18 6 0.000000182 -0.000001153 -0.000001200 19 6 0.000000165 -0.000000265 -0.000000077 20 6 -0.000000282 0.000002188 0.000000282 21 6 0.000000558 -0.000001642 0.000003058 22 6 0.000000306 -0.000002526 -0.000001444 23 6 -0.000000185 0.000001117 0.000000105 24 6 0.000000094 -0.000000542 -0.000001039 25 6 0.000000071 0.000000503 0.000004050 26 6 0.000000337 -0.000001158 -0.000001233 27 6 -0.000000049 0.000000729 -0.000000717 28 6 0.000000066 -0.000000653 -0.000001203 29 6 0.000000005 0.000001217 -0.000000157 30 6 -0.000000016 0.000000586 -0.000000652 31 6 -0.000000475 0.000001100 -0.000000117 32 1 0.000000151 -0.000001029 -0.000001795 33 1 0.000000115 -0.000001141 0.000001254 34 1 0.000000317 -0.000002004 0.000000703 35 1 -0.000000244 0.000001677 -0.000002109 36 1 -0.000000164 0.000001339 -0.000002416 37 1 -0.000000105 0.000000551 -0.000003458 38 1 -0.000000183 0.000001373 0.000001404 39 1 -0.000000372 0.000002631 0.000000501 40 1 0.000000118 -0.000001038 -0.000000367 41 1 -0.000000456 0.000003213 0.000000487 42 1 0.000000302 -0.000002209 0.000002666 43 1 0.000000451 -0.000003341 -0.000001681 44 1 -0.000000134 0.000001270 0.000004960 45 1 0.000000278 -0.000002231 -0.000001784 46 1 -0.000000205 0.000001269 -0.000000251 47 1 0.000000130 -0.000001278 -0.000001338 48 1 -0.000000337 0.000002233 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000131 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 162 163 211 234 DE= 1.23D-11 DEPred=-3.55D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00028 0.00276 0.00327 0.00487 0.00558 Eigenvalues --- 0.00656 0.01013 0.01170 0.01542 0.01702 Eigenvalues --- 0.01793 0.01885 0.01971 0.02060 0.02099 Eigenvalues --- 0.02146 0.02153 0.02184 0.02194 0.02199 Eigenvalues --- 0.02218 0.02228 0.02236 0.02264 0.02275 Eigenvalues --- 0.02284 0.02319 0.02340 0.02468 0.02516 Eigenvalues --- 0.02566 0.02814 0.03275 0.03933 0.04372 Eigenvalues --- 0.05042 0.05306 0.05589 0.05624 0.05656 Eigenvalues --- 0.05690 0.05913 0.06565 0.07186 0.07427 Eigenvalues --- 0.08257 0.08425 0.08596 0.09267 0.12490 Eigenvalues --- 0.13347 0.14776 0.14961 0.15525 0.15712 Eigenvalues --- 0.15926 0.15988 0.16002 0.16003 0.16021 Eigenvalues --- 0.16049 0.16063 0.16162 0.16496 0.16732 Eigenvalues --- 0.18008 0.19916 0.21139 0.21542 0.21839 Eigenvalues --- 0.22461 0.22766 0.23129 0.23526 0.23862 Eigenvalues --- 0.24270 0.24440 0.24679 0.24981 0.25069 Eigenvalues --- 0.25412 0.25521 0.26017 0.26945 0.27402 Eigenvalues --- 0.28599 0.29525 0.30336 0.31819 0.32401 Eigenvalues --- 0.32759 0.33709 0.34019 0.34463 0.34536 Eigenvalues --- 0.34658 0.34720 0.34924 0.35174 0.35397 Eigenvalues --- 0.35486 0.35510 0.35571 0.35659 0.35711 Eigenvalues --- 0.35785 0.35883 0.36087 0.36250 0.36999 Eigenvalues --- 0.37857 0.40027 0.42125 0.42182 0.42816 Eigenvalues --- 0.43376 0.43898 0.44987 0.46087 0.46594 Eigenvalues --- 0.46681 0.47180 0.47408 0.47863 0.48007 Eigenvalues --- 0.49609 0.49757 0.50761 0.51404 0.52524 Eigenvalues --- 0.53269 0.54260 0.55069 0.56063 0.61838 Eigenvalues --- 0.64719 0.69395 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.22178491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30574 0.69426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 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-3.13860 D115 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.412924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710348 2.595246 2 9 0 -3.549835 -0.978252 1.772322 3 9 0 -6.993186 -0.951980 -1.392036 4 8 0 -0.814879 0.230100 -1.271345 5 7 0 -2.110098 2.017342 0.699245 6 7 0 1.553249 -1.056724 0.251085 7 7 0 -1.842816 2.724436 -0.423176 8 7 0 -3.649917 3.570791 0.627764 9 7 0 8.624536 1.004039 -1.667011 10 6 0 -1.512281 -0.225103 -0.138765 11 6 0 -0.879975 -1.585527 0.283922 12 6 0 -1.358423 0.815096 0.998560 13 6 0 -2.998291 -0.432520 -0.467528 14 6 0 -0.817004 -2.562795 -0.894353 15 6 0 0.486859 -1.414912 0.895931 16 6 0 -3.943199 -0.794318 0.490849 17 6 0 -3.470594 -0.256772 -1.768119 18 6 0 2.655283 -0.987999 1.077170 19 6 0 -5.286951 -0.974742 0.214103 20 6 0 -4.810335 -0.427845 -2.099011 21 6 0 -3.193773 2.528150 1.301902 22 6 0 2.412468 -1.306150 2.384746 23 6 0 -5.696817 -0.783846 -1.096144 24 6 0 3.949630 -0.574732 0.501319 25 6 0 -2.793046 3.643548 -0.419540 26 6 0 5.148108 -0.723109 1.210046 27 6 0 3.983985 -0.018780 -0.783150 28 6 0 6.352222 -0.316791 0.658000 29 6 0 5.183021 0.389005 -1.346159 30 6 0 6.372916 0.242776 -0.624792 31 6 0 7.618191 0.663618 -1.201718 32 1 0 -1.534001 -2.002968 1.054628 33 1 0 -0.303018 1.077055 1.095209 34 1 0 -1.721728 0.427226 1.949164 35 1 0 -0.154819 -2.176441 -1.669813 36 1 0 -1.811701 -2.712809 -1.320767 37 1 0 -0.436257 -3.529569 -0.556759 38 1 0 -1.005258 1.178563 -1.369888 39 1 0 -2.756049 0.014991 -2.535249 40 1 0 -5.984595 -1.252078 0.993847 41 1 0 -5.164898 -0.289023 -3.112970 42 1 0 -3.601840 2.117702 2.214139 43 1 0 3.096822 -1.312797 3.220007 44 1 0 -2.862567 4.390562 -1.196874 45 1 0 5.149717 -1.170895 2.197678 46 1 0 3.056699 0.090675 -1.332909 47 1 0 7.276196 -0.436291 1.212131 48 1 0 5.201990 0.821253 -2.340163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603191 4.266615 6.291530 0.000000 5 N 5.071061 3.492552 6.085629 2.958894 0.000000 6 N 2.560267 5.325578 8.703584 3.095439 4.803212 7 N 5.961685 4.630769 6.401642 2.828030 1.353237 8 N 7.154712 4.691889 5.975993 4.775382 2.188460 9 N 9.349833 12.805225 15.742136 9.479351 11.038945 10 C 3.851532 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370367 2.391568 3.829669 12 C 3.661409 2.935487 6.370875 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855183 14 C 3.922264 4.134042 6.402159 2.818225 5.018895 15 C 1.745966 4.153749 7.835827 3.016235 4.308508 16 C 5.231398 1.353049 3.587831 3.733784 3.362904 17 C 6.247531 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243942 9.959479 4.363636 5.646571 19 C 6.538399 2.333588 2.343382 4.863911 4.390937 20 C 7.394973 4.108410 2.353587 4.132988 4.593523 21 C 5.937422 3.555689 5.814133 4.190676 1.341071 22 C 1.716224 6.002636 10.141788 5.113007 5.860045 23 C 7.493169 3.588235 1.340296 4.989198 4.892303 24 C 3.982660 7.617103 11.111811 5.146906 6.593810 25 C 7.096623 5.170882 6.301254 4.036129 2.088695 26 C 4.708262 8.719832 12.419108 6.528639 7.775124 27 C 4.968186 8.013080 11.033580 4.830049 6.594022 28 C 6.082093 9.986489 13.516879 7.442365 8.778424 29 C 6.286815 9.373211 12.249913 6.000471 7.747564 30 C 6.761082 10.280956 13.441309 7.216827 8.767194 31 C 8.192487 11.673279 14.701657 8.444493 10.004291 32 H 2.777003 2.372491 6.073997 3.303616 4.076895 33 H 3.338441 3.901870 7.420359 2.565134 2.075203 34 H 3.336913 2.312707 6.391721 3.351554 2.059514 35 H 4.386450 4.980972 6.952678 2.527033 5.198400 36 H 4.789855 3.949304 5.472969 3.107541 5.152069 37 H 3.830223 4.650613 7.094714 3.845660 5.928533 38 H 5.213125 4.582598 6.355705 0.972386 2.491091 39 H 6.453396 4.491303 4.493918 2.326342 3.858578 40 H 6.945153 2.570810 2.607633 5.835572 5.078151 41 H 8.347629 5.191295 2.596876 4.752234 5.402231 42 H 5.814307 3.127752 5.824832 4.845491 2.128443 43 H 2.453392 6.810709 11.099972 6.152575 6.675034 44 H 8.044175 6.173542 6.755950 4.637673 3.129481 45 H 4.442692 8.712074 12.664283 7.040832 8.069391 46 H 4.894769 7.377761 10.104000 3.874577 5.876861 47 H 6.784171 10.854054 14.514230 8.489831 9.715240 48 H 7.107573 9.835913 12.359839 6.139589 8.008450 6 7 8 9 10 6 N 0.000000 7 N 5.126895 0.000000 8 N 6.973430 2.255307 0.000000 9 N 7.611106 10.680466 12.748192 0.000000 10 C 3.200165 2.981597 4.423332 10.324794 0.000000 11 C 2.490239 4.472452 5.863312 10.042296 1.558599 12 C 3.541224 2.429310 3.603095 10.334430 1.548933 13 C 4.650006 3.362061 4.201283 11.772534 1.536012 14 C 3.032883 5.406395 6.925542 10.122351 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546135 16 C 5.507930 4.198652 4.377093 12.877826 2.574836 17 C 5.473218 3.653235 4.519143 12.161087 2.547703 18 C 1.378992 6.022135 7.793593 6.865182 4.407845 19 C 6.840792 5.094321 4.849007 14.176870 3.864532 20 C 6.812756 4.642355 4.977044 13.517864 3.841982 21 C 6.040675 2.199888 1.322736 12.280463 3.533177 22 C 2.313651 6.499039 7.976470 7.768107 4.789617 23 C 7.379224 5.254926 5.111216 14.443807 4.328869 24 C 2.457148 6.729906 8.657625 5.389704 5.510392 25 C 6.436814 1.322013 1.355127 11.784921 4.084808 26 C 3.735494 7.964045 9.807237 4.831774 6.813816 27 C 2.838212 6.450304 8.552904 4.833434 5.537756 28 C 4.872701 8.807761 10.731123 3.509085 7.905292 29 C 4.220967 7.461134 9.593797 3.510731 6.830959 30 C 5.068042 8.584728 10.634932 2.595290 7.914005 31 C 6.469446 9.714101 11.780023 1.159790 9.235000 32 H 3.327488 4.962621 5.977132 10.938249 2.141369 33 H 2.951489 2.718517 4.199877 9.345395 2.163476 34 H 3.976312 3.304517 3.917399 10.975182 2.197465 35 H 2.803768 5.331231 7.108111 9.337694 2.827460 36 H 4.066476 5.510922 6.830772 11.083766 2.770462 37 H 3.275013 6.411616 7.883262 10.192361 3.500292 38 H 3.764308 1.996870 4.087493 9.635957 1.934686 39 H 5.242355 3.554707 4.842249 11.456429 2.710671 40 H 7.576869 5.913961 5.370736 15.019884 4.726423 41 H 7.552465 5.229928 5.584480 13.925203 4.710794 42 H 6.364393 3.227650 2.151829 12.875862 3.923155 43 H 3.355993 7.346568 8.722824 7.733453 5.805881 44 H 7.160233 2.101065 2.149709 11.985119 4.924147 45 H 4.091068 8.422470 10.118389 5.633873 7.122901 46 H 2.466966 5.636449 7.806033 5.652138 4.732999 47 H 5.836152 9.788811 11.652388 3.490276 8.894203 48 H 4.853316 7.544948 9.732668 3.492902 7.143000 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896297 3.869159 2.494557 0.000000 16 C 3.170516 3.086916 1.393641 3.849596 4.491620 17 C 3.561990 3.642071 1.394810 3.622534 4.909164 18 C 3.672101 4.400815 5.887067 4.292280 2.217468 19 C 4.449649 4.387735 2.448794 4.871449 5.830568 20 C 4.739866 4.801619 2.438290 4.685713 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409214 22 C 3.915571 4.543217 6.178594 4.770864 2.436467 23 C 5.074372 5.076028 2.792961 5.197880 6.527209 24 C 4.939034 5.509474 7.016588 5.349869 3.585025 25 C 5.612301 3.474089 4.081514 6.530612 6.170596 26 C 6.159485 6.689227 8.322411 6.587527 4.722764 27 C 5.220291 5.693080 7.001641 5.434508 4.122909 28 C 7.352162 7.800718 9.418721 7.671515 5.972014 29 C 6.581478 6.962022 8.269266 6.702056 5.507723 30 C 7.534778 7.920634 9.396823 7.722619 6.301285 31 C 8.915414 9.243580 10.698142 9.036412 7.718569 32 H 1.093615 2.824085 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179839 2.621739 34 H 2.744586 1.089074 2.865167 4.224256 3.062781 35 H 2.166128 4.185471 3.545713 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446979 37 H 2.164008 4.705903 4.020410 1.092515 2.726578 38 H 3.223503 2.422061 2.716987 3.776153 3.753193 39 H 3.745536 3.883469 2.129417 3.619035 4.932958 40 H 5.164526 5.067020 3.424223 5.655729 6.474243 41 H 5.619641 5.710779 3.422445 5.384838 7.020062 42 H 4.984796 2.864844 3.749565 6.270972 5.561879 43 H 4.950746 5.414053 7.177967 5.814507 3.496235 44 H 6.468158 4.457167 4.879804 7.254311 7.021539 45 H 6.339682 6.909265 8.604567 6.862930 4.847302 46 H 4.573969 5.045180 6.138854 4.715805 3.720026 47 H 8.288874 8.727442 10.410877 8.628974 6.866788 48 H 7.047603 7.361123 8.504312 7.054817 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793875 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501177 4.154209 6.828269 4.223145 4.787211 22 C 6.651566 7.277219 1.367456 8.006409 8.546601 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249699 9.138943 25 C 4.674004 4.182132 7.305865 5.286744 4.844204 26 C 9.119988 9.130661 2.510379 10.485499 10.497982 27 C 8.066274 7.523135 2.483068 9.373293 8.901622 28 C 10.307845 10.118171 3.780685 11.666203 11.498526 29 C 9.384175 8.687931 3.762728 10.673076 10.054909 30 C 10.427965 9.922270 4.269927 11.753238 11.299918 31 C 11.775233 11.141324 5.705403 13.085544 12.508584 32 H 2.753709 3.842850 4.310542 3.981000 4.812568 33 H 4.137416 4.473398 3.607813 5.461301 5.725703 34 H 2.924686 4.164683 4.682036 4.205564 5.163174 35 H 4.574991 3.832644 4.105482 5.597499 4.991555 36 H 3.392026 2.997360 5.355279 4.177807 3.849484 37 H 4.569214 4.624478 4.322837 5.536299 5.579586 38 H 3.998262 2.880392 4.907305 5.047638 4.194136 39 H 3.349862 1.083013 6.583166 3.865744 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838669 2.163406 8.899498 3.399194 1.083096 42 H 3.400899 4.638290 7.077405 4.050055 5.152042 43 H 7.568290 8.314298 2.211832 8.912765 9.570696 44 H 5.558701 4.721624 8.034106 6.054336 5.274912 45 H 9.259385 9.532730 2.740655 10.625304 10.872732 46 H 7.287515 6.551007 2.670796 8.552477 7.921237 47 H 11.248256 11.153817 4.655688 12.614224 12.531878 48 H 9.708717 8.758030 4.630041 10.943846 10.092821 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 4.794286 8.840244 0.000000 24 C 7.829241 2.538728 9.780060 0.000000 25 C 2.089990 7.711091 5.337743 8.006594 0.000000 26 C 8.953553 3.033741 11.087588 1.400236 9.207887 27 C 7.896486 3.763317 9.716029 1.400044 7.711874 28 C 9.981699 4.413858 12.185011 2.421472 10.024036 29 C 9.042059 4.946632 10.945728 2.421408 8.664197 30 C 10.022805 5.209764 12.122483 2.794416 9.778663 31 C 11.253584 6.621349 13.393870 4.229915 10.857516 32 H 4.831874 4.222487 4.841602 5.693525 5.970051 33 H 3.241121 3.836201 6.112124 4.600665 3.883503 34 H 2.645703 4.503988 5.151886 5.938391 4.135603 35 H 6.340308 4.877276 5.743009 4.911801 6.511197 36 H 6.021309 5.792506 4.343441 6.409704 6.494499 37 H 6.910461 4.659537 5.958474 5.393200 7.551615 38 H 3.708024 5.652604 5.092810 5.579101 3.189906 39 H 4.607744 7.257089 3.370056 7.384758 4.200479 40 H 4.708897 8.511651 2.161045 9.969464 6.012553 41 H 5.595792 9.416788 2.143682 9.809145 5.324035 42 H 1.080353 6.922700 4.875027 8.198027 3.149384 43 H 7.616008 1.079835 9.810048 2.943346 8.514823 44 H 3.134032 8.550236 5.900646 8.599071 1.080329 45 H 9.170560 2.746966 11.342239 2.161771 9.649673 46 H 7.207767 4.023321 8.800278 2.145806 6.904829 47 H 10.881921 5.078142 13.181350 3.404476 10.986222 48 H 9.309509 5.884900 11.086385 3.404585 8.693374 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145128 8.074220 7.523543 8.389467 33 H 5.741825 4.807024 6.813675 6.044031 6.944244 34 H 7.004586 6.341894 8.210319 7.650894 8.496031 35 H 6.206996 4.750934 7.156717 5.931172 7.039603 36 H 7.668303 6.413797 8.735334 7.651669 8.729709 37 H 6.494841 5.649374 7.607958 6.895989 7.784604 38 H 6.938035 5.164342 7.776948 6.238490 7.474511 39 H 8.777684 6.964126 9.657511 8.036334 9.329509 40 H 11.147360 10.200555 12.376777 11.527551 12.552396 41 H 11.190844 9.444741 12.118788 10.519542 11.815032 42 H 9.254189 8.431668 10.364925 9.635242 10.539006 43 H 2.931800 4.299628 4.260697 5.300776 5.285365 44 H 9.803765 8.154062 10.512471 8.987003 10.140294 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257866 3.317154 0.000000 34 H 9.859920 2.596397 1.778836 0.000000 35 H 8.288832 3.058563 4.272300 4.725598 0.000000 36 H 10.016850 2.494693 4.740900 4.534354 1.776170 37 H 9.103457 2.476312 4.895686 4.856780 1.774556 38 H 8.640447 4.034846 2.565180 3.477635 3.474082 39 H 10.479689 4.295669 4.508389 4.620576 3.509665 40 H 13.911369 4.513902 6.141291 4.680248 6.475786 41 H 12.960238 5.787044 6.573646 6.163897 5.544902 42 H 11.818271 4.753981 3.635544 2.542192 6.738449 43 H 6.625756 5.158462 4.667448 5.278366 5.935435 44 H 11.123688 6.907356 4.773287 5.187206 7.119066 45 H 4.584178 6.831618 6.000086 7.059215 6.641289 46 H 4.599205 5.581953 4.261033 5.806775 3.945525 47 H 2.674588 8.949797 7.729707 9.069262 8.158046 48 H 2.675619 8.054465 6.494022 8.154230 6.175026 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131717 4.675442 2.403589 0.000000 40 H 4.990412 6.194787 6.024039 4.948079 0.000000 41 H 4.508953 6.276575 4.742862 2.495743 4.297129 42 H 6.247719 7.042049 4.524320 5.262456 4.303725 43 H 6.831710 5.626783 6.640863 8.315172 9.350487 44 H 7.181751 8.308140 3.714360 4.576923 6.810705 45 H 7.950993 6.659833 7.492075 9.290214 11.199496 46 H 5.617917 5.090120 4.205278 5.936278 9.431955 47 H 9.705049 8.495839 8.823664 10.718790 13.287653 48 H 7.919635 7.341663 6.292776 8.001157 11.855547 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459958 7.592902 0.000000 44 H 5.556138 4.165024 9.356893 0.000000 45 H 11.634945 9.349058 2.297754 10.327124 0.000000 46 H 8.420656 7.811948 4.764492 7.317461 4.293871 47 H 13.172281 11.218671 4.718792 11.484613 2.456188 48 H 10.454774 9.996493 6.316755 8.892927 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631809489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210368720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2443 948. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000430 -0.000002736 -0.000001545 2 9 0.000000284 -0.000001829 -0.000000347 3 9 -0.000000055 0.000001447 0.000000104 4 8 -0.000000277 0.000001250 0.000000500 5 7 0.000000280 -0.000000864 0.000002254 6 7 0.000000010 -0.000000221 -0.000001246 7 7 -0.000000308 0.000000321 0.000003368 8 7 -0.000000085 -0.000000620 0.000004149 9 7 -0.000000078 0.000001618 -0.000000154 10 6 0.000000090 0.000000249 -0.000000074 11 6 0.000000008 -0.000000367 -0.000001403 12 6 0.000000113 -0.000000927 0.000001209 13 6 -0.000000063 0.000000433 0.000000311 14 6 -0.000000113 0.000000900 -0.000002354 15 6 0.000000130 -0.000000910 -0.000001618 16 6 0.000000068 -0.000000432 -0.000000366 17 6 -0.000000368 0.000001772 0.000000183 18 6 0.000000264 -0.000001165 -0.000001150 19 6 0.000000065 -0.000000243 -0.000000161 20 6 -0.000000124 0.000002205 0.000000329 21 6 0.000000321 -0.000001264 0.000003219 22 6 0.000000240 -0.000002477 -0.000001709 23 6 -0.000000391 0.000001091 0.000000112 24 6 -0.000000020 -0.000000582 -0.000001058 25 6 0.000000214 0.000000575 0.000004109 26 6 0.000000091 -0.000001261 -0.000001321 27 6 -0.000000057 0.000000676 -0.000000469 28 6 0.000000201 -0.000000742 -0.000001207 29 6 -0.000000171 0.000001350 -0.000000222 30 6 0.000000040 0.000000572 -0.000000580 31 6 -0.000000457 0.000001112 -0.000000127 32 1 0.000000056 -0.000001031 -0.000001746 33 1 0.000000137 -0.000001141 0.000001246 34 1 0.000000299 -0.000002080 0.000000797 35 1 -0.000000219 0.000001707 -0.000002134 36 1 -0.000000186 0.000001337 -0.000002417 37 1 -0.000000088 0.000000550 -0.000003440 38 1 -0.000000148 0.000001346 0.000001447 39 1 -0.000000363 0.000002593 0.000000500 40 1 0.000000125 -0.000001003 -0.000000361 41 1 -0.000000437 0.000003189 0.000000522 42 1 0.000000335 -0.000002355 0.000002756 43 1 0.000000397 -0.000003348 -0.000001672 44 1 -0.000000151 0.000001247 0.000004960 45 1 0.000000326 -0.000002296 -0.000001853 46 1 -0.000000198 0.000001358 -0.000000206 47 1 0.000000150 -0.000001347 -0.000001386 48 1 -0.000000320 0.000002343 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001370 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 0.000000061 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 162 163 211 235 DE= -7.87D-11 DEPred=-6.41D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00092 0.00275 0.00291 0.00472 0.00519 Eigenvalues --- 0.00657 0.01010 0.01146 0.01505 0.01722 Eigenvalues --- 0.01757 0.01813 0.01884 0.02067 0.02098 Eigenvalues --- 0.02126 0.02151 0.02182 0.02194 0.02196 Eigenvalues --- 0.02211 0.02220 0.02236 0.02261 0.02276 Eigenvalues --- 0.02281 0.02316 0.02357 0.02403 0.02490 Eigenvalues --- 0.02537 0.02797 0.02964 0.03913 0.04464 Eigenvalues --- 0.04951 0.05267 0.05568 0.05605 0.05629 Eigenvalues --- 0.05675 0.05823 0.06456 0.06668 0.07110 Eigenvalues --- 0.08009 0.08260 0.08537 0.09267 0.12426 Eigenvalues --- 0.12897 0.14499 0.14953 0.15363 0.15567 Eigenvalues --- 0.15854 0.15932 0.15992 0.16003 0.16022 Eigenvalues --- 0.16049 0.16052 0.16112 0.16284 0.16531 Eigenvalues --- 0.17507 0.19474 0.20446 0.21353 0.21846 Eigenvalues --- 0.22214 0.22632 0.22751 0.23274 0.23762 Eigenvalues --- 0.24162 0.24351 0.24418 0.24979 0.25097 Eigenvalues --- 0.25180 0.25507 0.25915 0.26583 0.27375 Eigenvalues --- 0.28273 0.29362 0.29944 0.31658 0.32213 Eigenvalues --- 0.32721 0.33670 0.33760 0.34273 0.34529 Eigenvalues --- 0.34590 0.34664 0.34792 0.34902 0.35357 Eigenvalues --- 0.35421 0.35497 0.35533 0.35585 0.35663 Eigenvalues --- 0.35724 0.35824 0.36070 0.36186 0.36669 Eigenvalues --- 0.37252 0.40006 0.41778 0.42138 0.42688 Eigenvalues --- 0.43233 0.43788 0.44867 0.45893 0.46491 Eigenvalues --- 0.46649 0.47163 0.47410 0.47863 0.47895 Eigenvalues --- 0.49409 0.49734 0.50520 0.51017 0.51397 Eigenvalues --- 0.53224 0.53694 0.54995 0.55818 0.61883 Eigenvalues --- 0.64800 0.66452 1.28226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.94382341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.93865 0.06135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 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-2.99522 D43 1.20396 0.00000 -0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 -0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 -0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96961 -0.00000 -0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 -0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D49 0.07177 -0.00000 0.00000 -0.00000 -0.00000 0.07177 D50 1.15601 -0.00000 0.00000 -0.00000 -0.00000 1.15600 D51 -1.99051 0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 -0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 0.00000 0.00000 0.00000 2.17411 D54 1.11830 0.00000 -0.00000 -0.00000 -0.00000 1.11830 D55 -0.98359 0.00000 -0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 0.00000 -0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 -0.00000 -0.00000 -0.00000 -1.07046 D58 3.11083 -0.00000 -0.00000 -0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 -0.00000 -0.00000 -0.00000 1.02213 D60 -3.12345 -0.00000 -0.00000 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0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 -0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 0.00000 -3.12306 D87 3.13052 0.00000 -0.00000 0.00000 0.00000 3.13053 D88 0.00395 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92871 0.00000 0.00000 0.00001 0.00001 -2.92870 D90 0.21460 0.00000 0.00000 0.00000 0.00001 0.21460 D91 0.22798 0.00000 0.00000 0.00000 0.00001 0.22798 D92 -2.91190 0.00000 0.00000 0.00000 0.00000 -2.91189 D93 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 -0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.377256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710339 2.595251 2 9 0 -3.549838 -0.978258 1.772320 3 9 0 -6.993180 -0.952009 -1.392049 4 8 0 -0.814881 0.230112 -1.271339 5 7 0 -2.110109 2.017348 0.699249 6 7 0 1.553250 -1.056711 0.251090 7 7 0 -1.842822 2.724445 -0.423169 8 7 0 -3.649928 3.570797 0.627764 9 7 0 8.624542 1.004003 -1.667028 10 6 0 -1.512284 -0.225095 -0.138761 11 6 0 -0.879973 -1.585517 0.283927 12 6 0 -1.358433 0.815103 0.998566 13 6 0 -2.998292 -0.432518 -0.467528 14 6 0 -0.816997 -2.562785 -0.894348 15 6 0 0.486860 -1.414899 0.895936 16 6 0 -3.943200 -0.794325 0.490845 17 6 0 -3.470593 -0.256771 -1.768120 18 6 0 2.655285 -0.987990 1.077174 19 6 0 -5.286950 -0.974759 0.214095 20 6 0 -4.810331 -0.427854 -2.099017 21 6 0 -3.193786 2.528154 1.301902 22 6 0 2.412470 -1.306143 2.384750 23 6 0 -5.696814 -0.783865 -1.096153 24 6 0 3.949632 -0.574728 0.501321 25 6 0 -2.793051 3.643558 -0.419535 26 6 0 5.148113 -0.723118 1.210042 27 6 0 3.983985 -0.018770 -0.783146 28 6 0 6.352227 -0.316809 0.657990 29 6 0 5.183022 0.389007 -1.346159 30 6 0 6.372920 0.242763 -0.624799 31 6 0 7.618196 0.663593 -1.201730 32 1 0 -1.534000 -2.002959 1.054631 33 1 0 -0.303028 1.077065 1.095220 34 1 0 -1.721741 0.427230 1.949168 35 1 0 -0.154814 -2.176426 -1.669808 36 1 0 -1.811693 -2.712804 -1.320763 37 1 0 -0.436245 -3.529556 -0.556754 38 1 0 -1.005260 1.178574 -1.369880 39 1 0 -2.756048 0.014997 -2.535248 40 1 0 -5.984594 -1.252103 0.993836 41 1 0 -5.164891 -0.289033 -3.112976 42 1 0 -3.601858 2.117702 2.214135 43 1 0 3.096825 -1.312793 3.220010 44 1 0 -2.862567 4.390574 -1.196867 45 1 0 5.149722 -1.170908 2.197672 46 1 0 3.056698 0.090696 -1.332899 47 1 0 7.276203 -0.436321 1.212116 48 1 0 5.201990 0.821260 -2.340161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603193 4.266615 6.291530 0.000000 5 N 5.071066 3.492557 6.085638 2.958892 0.000000 6 N 2.560267 5.325580 8.703581 3.095440 4.803215 7 N 5.961687 4.630775 6.401658 2.828029 1.353237 8 N 7.154718 4.691900 5.976015 4.775381 2.188461 9 N 9.349834 12.805234 15.742135 9.479356 11.038970 10 C 3.851535 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661414 2.935489 6.370879 2.406269 1.449137 13 C 5.012196 2.370433 4.133248 2.419189 2.855185 14 C 3.922262 4.134038 6.402151 2.818226 5.018895 15 C 1.745966 4.153750 7.835824 3.016234 4.308509 16 C 5.231401 1.353049 3.587831 3.733784 3.362909 17 C 6.247533 3.614075 3.610180 2.745296 3.620835 18 C 2.535068 6.243947 9.959479 4.363638 5.646579 19 C 6.538401 2.333588 2.343382 4.863911 4.390945 20 C 7.394974 4.108410 2.353587 4.132987 4.593528 21 C 5.937430 3.555699 5.814147 4.190675 1.341071 22 C 1.716224 6.002642 10.141789 5.113010 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892312 24 C 3.982660 7.617108 11.111810 5.146910 6.593822 25 C 7.096627 5.170893 6.301278 4.036129 2.088695 26 C 4.708263 8.719840 12.419108 6.528644 7.775142 27 C 4.968185 8.013084 11.033578 4.830051 6.594031 28 C 6.082094 9.986498 13.516879 7.442370 8.778446 29 C 6.286815 9.373216 12.249911 6.000474 7.747577 30 C 6.761083 10.280963 13.441309 7.216832 8.767213 31 C 8.192488 11.673287 14.701656 8.444498 10.004313 32 H 2.777005 2.372487 6.073992 3.303615 4.076894 33 H 3.338442 3.901870 7.420362 2.565137 2.075202 34 H 3.336920 2.312706 6.391721 3.351554 2.059515 35 H 4.386449 4.980968 6.952668 2.527032 5.198399 36 H 4.789854 3.949299 5.472960 3.107544 5.152071 37 H 3.830218 4.650610 7.094706 3.845660 5.928533 38 H 5.213125 4.582600 6.355711 0.972386 2.491090 39 H 6.453398 4.491303 4.493917 2.326342 3.858577 40 H 6.945155 2.570810 2.607633 5.835572 5.078161 41 H 8.347630 5.191295 2.596876 4.752234 5.402235 42 H 5.814316 3.127758 5.824840 4.845489 2.128442 43 H 2.453391 6.810716 11.099975 6.152578 6.675045 44 H 8.044177 6.173554 6.755979 4.637673 3.129482 45 H 4.442694 8.712083 12.664284 7.040837 8.069411 46 H 4.894768 7.377762 10.103998 3.874578 5.876862 47 H 6.784173 10.854064 14.514231 8.489837 9.715265 48 H 7.107573 9.835917 12.359837 6.139591 8.008460 6 7 8 9 10 6 N 0.000000 7 N 5.126896 0.000000 8 N 6.973434 2.255306 0.000000 9 N 7.611104 10.680487 12.748221 0.000000 10 C 3.200166 2.981598 4.423334 10.324801 0.000000 11 C 2.490238 4.472452 5.863314 10.042293 1.558599 12 C 3.541229 2.429310 3.603095 10.334451 1.548933 13 C 4.650006 3.362067 4.201289 11.772539 1.536012 14 C 3.032880 5.406396 6.925544 10.122335 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507930 4.198660 4.377105 12.877832 2.574837 17 C 5.473217 3.653242 4.519149 12.161088 2.547703 18 C 1.378992 6.022139 7.793601 6.865182 4.407849 19 C 6.840790 5.094333 4.849025 14.176873 3.864533 20 C 6.812754 4.642366 4.977055 13.517863 3.841982 21 C 6.040680 2.199887 1.322737 12.280491 3.533177 22 C 2.313651 6.499043 7.976480 7.768109 4.789621 23 C 7.379223 5.254940 5.111234 14.443808 4.328870 24 C 2.457147 6.729914 8.657638 5.389704 5.510397 25 C 6.436815 1.322013 1.355127 11.784944 4.084810 26 C 3.735494 7.964059 9.807257 4.831774 6.813822 27 C 2.838211 6.450309 8.552912 4.833434 5.537759 28 C 4.872700 8.807778 10.731147 3.509084 7.905299 29 C 4.220966 7.461144 9.593809 3.510731 6.830963 30 C 5.068041 8.584743 10.634953 2.595290 7.914010 31 C 6.469444 9.714120 11.780047 1.159791 9.235005 32 H 3.327488 4.962621 5.977133 10.938246 2.141368 33 H 2.951495 2.718516 4.199876 9.345420 2.163476 34 H 3.976319 3.304518 3.917401 10.975204 2.197464 35 H 2.803764 5.331230 7.108111 9.337678 2.827459 36 H 4.066473 5.510927 6.830777 11.083752 2.770464 37 H 3.275006 6.411616 7.883265 10.192337 3.500292 38 H 3.764308 1.996869 4.087491 9.635967 1.934686 39 H 5.242354 3.554710 4.842250 11.456429 2.710671 40 H 7.576868 5.913975 5.370757 15.019889 4.726424 41 H 7.552462 5.229938 5.584491 13.925200 4.710794 42 H 6.364399 3.227649 2.151829 12.875892 3.923154 43 H 3.355993 7.346574 8.722836 7.733457 5.805886 44 H 7.160233 2.101066 2.149709 11.985141 4.924150 45 H 4.091068 8.422485 10.118411 5.633872 7.122907 46 H 2.466966 5.636447 7.806032 5.652138 4.732999 47 H 5.836150 9.788831 11.652417 3.490275 8.894211 48 H 4.853315 7.544955 9.732677 3.492902 7.143003 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896299 3.869159 2.494555 0.000000 16 C 3.170514 3.086918 1.393641 3.849592 4.491619 17 C 3.561990 3.642072 1.394810 3.622533 4.909164 18 C 3.672101 4.400824 5.887069 4.292274 2.217468 19 C 4.449645 4.387738 2.448794 4.871442 5.830567 20 C 4.739864 4.801620 2.438290 4.685709 6.164757 21 C 4.828281 2.528849 3.454661 6.032438 5.409217 22 C 3.915571 4.543227 6.178597 4.770859 2.436467 23 C 5.074369 5.076031 2.792961 5.197874 6.527208 24 C 4.939033 5.509487 7.016591 5.349862 3.585024 25 C 5.612303 3.474089 4.081522 6.530614 6.170597 26 C 6.159484 6.689244 8.322415 6.587516 4.722764 27 C 5.220290 5.693090 7.001643 5.434502 4.122909 28 C 7.352161 7.800737 9.418725 7.671502 5.972014 29 C 6.581477 6.962035 8.269268 6.702048 5.507722 30 C 7.534776 7.920651 9.396827 7.722607 6.301284 31 C 8.915411 9.243599 10.698146 9.036398 7.718567 32 H 1.093615 2.824082 2.631996 2.150818 2.110658 33 H 2.842605 1.091717 3.462004 4.179839 2.621740 34 H 2.744586 1.089074 2.865165 4.224255 3.062785 35 H 2.166127 4.185471 3.545710 1.090457 2.752219 36 H 2.171153 4.246276 2.708455 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776154 3.753191 39 H 3.745536 3.883469 2.129417 3.619037 4.932958 40 H 5.164522 5.067023 3.424223 5.655721 6.474241 41 H 5.619639 5.710781 3.422446 5.384834 7.020060 42 H 4.984796 2.864843 3.749564 6.270971 5.561882 43 H 4.950746 5.414063 7.177971 5.814501 3.496235 44 H 6.468160 4.457167 4.879813 7.254314 7.021538 45 H 6.339681 6.909282 8.604571 6.862919 4.847302 46 H 4.573969 5.045183 6.138854 4.715803 3.720025 47 H 8.288872 8.727463 10.410882 8.628959 6.866787 48 H 7.047601 7.361133 8.504313 7.054810 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501186 4.154211 6.828279 4.223158 4.787217 22 C 6.651570 7.277221 1.367455 8.006412 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766029 1.475713 9.249701 9.138943 25 C 4.674017 4.182142 7.305870 5.286764 4.844220 26 C 9.119994 9.130663 2.510379 10.485503 10.497982 27 C 8.066276 7.523135 2.483067 9.373294 8.901621 28 C 10.307851 10.118172 3.780686 11.666207 11.498527 29 C 9.384178 8.687931 3.762728 10.673077 10.054907 30 C 10.427970 9.922271 4.269927 11.753241 11.299918 31 C 11.775238 11.141324 5.705403 13.085547 12.508583 32 H 2.753706 3.842849 4.310543 3.980996 4.812565 33 H 4.137417 4.473400 3.607824 5.461304 5.725706 34 H 2.924685 4.164682 4.682048 4.205564 5.163173 35 H 4.574986 3.832640 4.105477 5.597492 4.991549 36 H 3.392021 2.997361 5.355275 4.177799 3.849481 37 H 4.569211 4.624478 4.322827 5.536292 5.579583 38 H 3.998265 2.880395 4.907307 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400903 4.638288 7.077417 4.050063 5.152042 43 H 7.568296 8.314301 2.211832 8.912770 9.570698 44 H 5.558715 4.721636 8.034109 6.054358 5.274932 45 H 9.259391 9.532732 2.740656 10.625309 10.872733 46 H 7.287515 6.551006 2.670796 8.552476 7.921235 47 H 11.248263 11.153819 4.655689 12.614229 12.531878 48 H 9.708718 8.758029 4.630040 10.943846 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794297 8.840246 0.000000 24 C 7.829255 2.538728 9.780060 0.000000 25 C 2.089990 7.711097 5.337764 8.006603 0.000000 26 C 8.953574 3.033743 11.087590 1.400236 9.207902 27 C 7.896496 3.763317 9.716029 1.400044 7.711879 28 C 9.981724 4.413860 12.185013 2.421473 10.024055 29 C 9.042073 4.946633 10.945728 2.421408 8.664206 30 C 10.022827 5.209765 12.122484 2.794416 9.778679 31 C 11.253609 6.621350 13.393870 4.229915 10.857536 32 H 4.831875 4.222487 4.841598 5.693525 5.970052 33 H 3.241120 3.836209 6.112127 4.600680 3.883502 34 H 2.645705 4.504000 5.151886 5.938405 4.135605 35 H 6.340307 4.877272 5.743002 4.911794 6.511197 36 H 6.021312 5.792502 4.343434 6.409698 6.494506 37 H 6.910462 4.659527 5.958469 5.393186 7.551617 38 H 3.708023 5.652606 5.092815 5.579105 3.189905 39 H 4.607743 7.257091 3.370056 7.384759 4.200483 40 H 4.708912 8.511654 2.161045 9.969466 6.012575 41 H 5.595797 9.416789 2.143682 9.809144 5.324051 42 H 1.080353 6.922714 4.875032 8.198043 3.149385 43 H 7.616022 1.079835 9.810051 2.943347 8.514830 44 H 3.134033 8.550240 5.900670 8.599077 1.080329 45 H 9.170583 2.746968 11.342241 2.161771 9.649689 46 H 7.207768 4.023320 8.800277 2.145806 6.904826 47 H 10.881951 5.078145 13.181353 3.404476 10.986245 48 H 9.309520 5.884900 11.086384 3.404585 8.693379 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523542 8.389466 33 H 5.741845 4.807036 6.813698 6.044047 6.944265 34 H 7.004605 6.341905 8.210341 7.650908 8.496050 35 H 6.206985 4.750927 7.156703 5.931163 7.039590 36 H 7.668293 6.413793 8.735322 7.651661 8.729698 37 H 6.494822 5.649363 7.607937 6.895974 7.784584 38 H 6.938042 5.164345 7.776956 6.238495 7.474519 39 H 8.777685 6.964126 9.657512 8.036333 9.329509 40 H 11.147364 10.200556 12.376781 11.527552 12.552400 41 H 11.190843 9.444739 12.118786 10.519539 11.815030 42 H 9.254212 8.431679 10.364952 9.635258 10.539029 43 H 2.931804 4.299628 4.260701 5.300777 5.285368 44 H 9.803777 8.154064 10.512487 8.987009 10.140307 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257889 3.317150 0.000000 34 H 9.859941 2.596394 1.778836 0.000000 35 H 8.288817 3.058564 4.272301 4.725597 0.000000 36 H 10.016837 2.494692 4.740901 4.534352 1.776170 37 H 9.103434 2.476313 4.895684 4.856779 1.774556 38 H 8.640456 4.034845 2.565181 3.477635 3.474082 39 H 10.479689 4.295669 4.508391 4.620575 3.509664 40 H 13.911373 4.513897 6.141293 4.680249 6.475778 41 H 12.960235 5.787042 6.573648 6.163896 5.544895 42 H 11.818298 4.753980 3.635543 2.542193 6.738446 43 H 6.625759 5.158462 4.667457 5.278380 5.935430 44 H 11.123705 6.907358 4.773285 5.187207 7.119066 45 H 4.584178 6.831618 6.000106 7.059236 6.641278 46 H 4.599205 5.581953 4.261038 5.806780 3.945524 47 H 2.674588 8.949796 7.729732 9.069287 8.158031 48 H 2.675619 8.054464 6.494036 8.154241 6.175018 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811594 0.000000 39 H 3.131721 4.675444 2.403591 0.000000 40 H 4.990403 6.194780 6.024044 4.948079 0.000000 41 H 4.508950 6.276572 4.742867 2.495743 4.297129 42 H 6.247718 7.042049 4.524317 5.262452 4.303736 43 H 6.831705 5.626772 6.640866 8.315175 9.350492 44 H 7.181759 8.308143 3.714360 4.576929 6.810729 45 H 7.950983 6.659813 7.492082 9.290215 11.199500 46 H 5.617916 5.090115 4.205276 5.936277 9.431954 47 H 9.705035 8.495814 8.823674 10.718791 13.287659 48 H 7.919629 7.341650 6.292779 8.001155 11.855548 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459959 7.592919 0.000000 44 H 5.556158 4.165025 9.356899 0.000000 45 H 11.634945 9.349085 2.297759 10.327137 0.000000 46 H 8.420653 7.811950 4.764491 7.317456 4.293870 47 H 13.172279 11.218703 4.718797 11.484633 2.456188 48 H 10.454770 9.996505 6.316756 8.892930 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622767501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201327087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2308 1664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2733 1898. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000317 -0.000002644 -0.000001883 2 9 0.000000242 -0.000001811 -0.000000380 3 9 -0.000000338 0.000001485 0.000000079 4 8 -0.000000099 0.000001319 0.000000422 5 7 -0.000000116 -0.000000473 0.000002519 6 7 -0.000000007 -0.000000337 -0.000001161 7 7 0.000000137 0.000000458 0.000002996 8 7 0.000000283 -0.000000663 0.000004415 9 7 -0.000000392 0.000001642 0.000000037 10 6 -0.000000097 0.000000029 0.000000150 11 6 0.000000057 -0.000000252 -0.000001441 12 6 0.000000206 -0.000001129 0.000001046 13 6 -0.000000085 0.000000457 -0.000000030 14 6 -0.000000176 0.000000888 -0.000002420 15 6 0.000000127 -0.000000995 -0.000001319 16 6 0.000000139 -0.000000507 -0.000000187 17 6 -0.000000152 0.000001805 0.000000403 18 6 0.000000167 -0.000001139 -0.000001299 19 6 -0.000000112 -0.000000163 -0.000000240 20 6 -0.000000390 0.000002120 0.000000318 21 6 0.000000158 -0.000001451 0.000003139 22 6 0.000000355 -0.000002444 -0.000001516 23 6 0.000000072 0.000001147 0.000000162 24 6 0.000000137 -0.000000592 -0.000001033 25 6 -0.000000117 0.000000219 0.000004149 26 6 0.000000154 -0.000001300 -0.000001413 27 6 -0.000000146 0.000000749 -0.000000443 28 6 -0.000000013 -0.000000707 -0.000001025 29 6 -0.000000216 0.000001279 -0.000000257 30 6 -0.000000199 0.000000549 -0.000000459 31 6 0.000000226 0.000001218 -0.000000503 32 1 0.000000174 -0.000001122 -0.000001719 33 1 0.000000180 -0.000001131 0.000001230 34 1 0.000000261 -0.000001950 0.000000745 35 1 -0.000000262 0.000001658 -0.000002080 36 1 -0.000000212 0.000001339 -0.000002436 37 1 -0.000000100 0.000000532 -0.000003467 38 1 -0.000000182 0.000001424 0.000001415 39 1 -0.000000350 0.000002562 0.000000487 40 1 0.000000157 -0.000000976 -0.000000338 41 1 -0.000000429 0.000003198 0.000000515 42 1 0.000000311 -0.000002179 0.000002753 43 1 0.000000468 -0.000003314 -0.000001687 44 1 -0.000000145 0.000001213 0.000004982 45 1 0.000000286 -0.000002310 -0.000001783 46 1 -0.000000174 0.000001259 -0.000000287 47 1 0.000000196 -0.000001265 -0.000001327 48 1 -0.000000301 0.000002308 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000095 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 144 162 163 211 236 DE= 3.05D-11 DEPred=-7.38D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00101 0.00263 0.00285 0.00446 0.00511 Eigenvalues --- 0.00629 0.00964 0.01140 0.01402 0.01579 Eigenvalues --- 0.01761 0.01775 0.01883 0.02044 0.02099 Eigenvalues --- 0.02127 0.02151 0.02181 0.02190 0.02197 Eigenvalues --- 0.02211 0.02220 0.02236 0.02253 0.02270 Eigenvalues --- 0.02280 0.02291 0.02322 0.02373 0.02482 Eigenvalues --- 0.02536 0.02790 0.02847 0.03888 0.04376 Eigenvalues --- 0.04959 0.05244 0.05573 0.05610 0.05638 Eigenvalues --- 0.05676 0.05849 0.06469 0.06706 0.07049 Eigenvalues --- 0.07980 0.08256 0.08571 0.09268 0.12379 Eigenvalues --- 0.12977 0.14594 0.14939 0.15325 0.15561 Eigenvalues --- 0.15833 0.15932 0.15992 0.16003 0.16021 Eigenvalues --- 0.16046 0.16055 0.16113 0.16262 0.16517 Eigenvalues --- 0.17494 0.19584 0.20961 0.21339 0.21838 Eigenvalues --- 0.22159 0.22640 0.22769 0.23249 0.23751 Eigenvalues --- 0.24161 0.24379 0.24433 0.24978 0.25099 Eigenvalues --- 0.25170 0.25507 0.25904 0.26624 0.27368 Eigenvalues --- 0.28277 0.29276 0.30098 0.31667 0.32219 Eigenvalues --- 0.32720 0.33701 0.33898 0.34231 0.34534 Eigenvalues --- 0.34584 0.34680 0.34786 0.34935 0.35340 Eigenvalues --- 0.35424 0.35500 0.35542 0.35585 0.35671 Eigenvalues --- 0.35723 0.35860 0.36068 0.36221 0.36626 Eigenvalues --- 0.37266 0.39971 0.41743 0.42142 0.42698 Eigenvalues --- 0.43240 0.43762 0.44937 0.45906 0.46540 Eigenvalues --- 0.46643 0.47238 0.47433 0.47869 0.47922 Eigenvalues --- 0.49573 0.49757 0.50622 0.50960 0.51389 Eigenvalues --- 0.53244 0.53734 0.55032 0.55827 0.61912 Eigenvalues --- 0.64816 0.66266 1.28256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.21575411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32932 0.67068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 -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 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.746941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710357 2.595246 2 9 0 -3.549833 -0.978249 1.772323 3 9 0 -6.993187 -0.951983 -1.392033 4 8 0 -0.814880 0.230099 -1.271348 5 7 0 -2.110096 2.017343 0.699242 6 7 0 1.553248 -1.056721 0.251087 7 7 0 -1.842814 2.724435 -0.423181 8 7 0 -3.649912 3.570796 0.627761 9 7 0 8.624533 1.004043 -1.667010 10 6 0 -1.512281 -0.225103 -0.138767 11 6 0 -0.879975 -1.585527 0.283922 12 6 0 -1.358422 0.815097 0.998557 13 6 0 -2.998291 -0.432520 -0.467528 14 6 0 -0.817004 -2.562796 -0.894352 15 6 0 0.486859 -1.414912 0.895931 16 6 0 -3.943199 -0.794317 0.490849 17 6 0 -3.470596 -0.256774 -1.768119 18 6 0 2.655282 -0.988001 1.077171 19 6 0 -5.286951 -0.974742 0.214105 20 6 0 -4.810336 -0.427848 -2.099010 21 6 0 -3.193768 2.528154 1.301900 22 6 0 2.412468 -1.306158 2.384746 23 6 0 -5.696818 -0.783849 -1.096142 24 6 0 3.949629 -0.574731 0.501321 25 6 0 -2.793041 3.643550 -0.419545 26 6 0 5.148108 -0.723113 1.210045 27 6 0 3.983982 -0.018773 -0.783146 28 6 0 6.352221 -0.316794 0.657998 29 6 0 5.183018 0.389014 -1.346155 30 6 0 6.372914 0.242779 -0.624791 31 6 0 7.618188 0.663622 -1.201717 32 1 0 -1.534003 -2.002966 1.054627 33 1 0 -0.303016 1.077056 1.095206 34 1 0 -1.721727 0.427227 1.949162 35 1 0 -0.154819 -2.176442 -1.669811 36 1 0 -1.811701 -2.712811 -1.320766 37 1 0 -0.436257 -3.529569 -0.556757 38 1 0 -1.005257 1.178561 -1.369891 39 1 0 -2.756051 0.014988 -2.535250 40 1 0 -5.984594 -1.252078 0.993849 41 1 0 -5.164900 -0.289027 -3.112968 42 1 0 -3.601836 2.117707 2.214137 43 1 0 3.096822 -1.312808 3.220007 44 1 0 -2.862561 4.390564 -1.196879 45 1 0 5.149719 -1.170903 2.197675 46 1 0 3.056695 0.090686 -1.332902 47 1 0 7.276196 -0.436298 1.212127 48 1 0 5.201985 0.821266 -2.340157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603196 4.266615 6.291530 0.000000 5 N 5.071068 3.492552 6.085631 2.958893 0.000000 6 N 2.560267 5.325576 8.703583 3.095439 4.803207 7 N 5.961691 4.630769 6.401645 2.828029 1.353237 8 N 7.154718 4.691892 5.976001 4.775382 2.188460 9 N 9.349833 12.805221 15.742135 9.479349 11.038939 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116451 6.370365 2.391568 3.829668 12 C 3.661416 2.935487 6.370876 2.406269 1.449137 13 C 5.012195 2.370433 4.133248 2.419189 2.855183 14 C 3.922261 4.134042 6.402158 2.818225 5.018895 15 C 1.745966 4.153747 7.835825 3.016236 4.308507 16 C 5.231399 1.353050 3.587831 3.733784 3.362905 17 C 6.247533 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243940 9.959479 4.363638 5.646570 19 C 6.538399 2.333588 2.343382 4.863911 4.390938 20 C 7.394974 4.108410 2.353587 4.132987 4.593525 21 C 5.937429 3.555692 5.814139 4.190676 1.341071 22 C 1.716224 6.002635 10.141787 5.113011 5.860048 23 C 7.493169 3.588235 1.340296 4.989198 4.892305 24 C 3.982660 7.617100 11.111810 5.146907 6.593807 25 C 7.096630 5.170885 6.301260 4.036130 2.088695 26 C 4.708263 8.719830 12.419107 6.528641 7.775123 27 C 4.968185 8.013076 11.033578 4.830047 6.594014 28 C 6.082093 9.986487 13.516878 7.442366 8.778423 29 C 6.286815 9.373206 12.249911 6.000469 7.747555 30 C 6.761083 10.280952 13.441308 7.216826 8.767189 31 C 8.192487 11.673275 14.701656 8.444492 10.004285 32 H 2.777003 2.372488 6.073993 3.303615 4.076894 33 H 3.338448 3.901870 7.420360 2.565135 2.075203 34 H 3.336918 2.312706 6.391721 3.351554 2.059514 35 H 4.386448 4.980972 6.952678 2.527033 5.198399 36 H 4.789853 3.949305 5.472969 3.107540 5.152070 37 H 3.830217 4.650613 7.094714 3.845660 5.928533 38 H 5.213130 4.582599 6.355707 0.972386 2.491091 39 H 6.453398 4.491303 4.493917 2.326342 3.858578 40 H 6.945151 2.570810 2.607633 5.835572 5.078153 41 H 8.347630 5.191295 2.596876 4.752234 5.402232 42 H 5.814312 3.127754 5.824836 4.845491 2.128442 43 H 2.453391 6.810708 11.099972 6.152580 6.675040 44 H 8.044182 6.173545 6.755958 4.637673 3.129481 45 H 4.442693 8.712074 12.664283 7.040835 8.069394 46 H 4.894768 7.377755 10.103998 3.874574 5.876848 47 H 6.784173 10.854052 14.514230 8.489832 9.715240 48 H 7.107573 9.835907 12.359837 6.139585 8.008437 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973426 2.255306 0.000000 9 N 7.611105 10.680459 12.748184 0.000000 10 C 3.200163 2.981596 4.423333 10.324791 0.000000 11 C 2.490239 4.472452 5.863313 10.042295 1.558599 12 C 3.541220 2.429310 3.603095 10.334425 1.548933 13 C 4.650005 3.362062 4.201286 11.772532 1.536012 14 C 3.032884 5.406395 6.925543 10.122350 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546135 16 C 5.507928 4.198653 4.377097 12.877823 2.574836 17 C 5.473218 3.653237 4.519146 12.161086 2.547703 18 C 1.378992 6.022135 7.793592 6.865182 4.407846 19 C 6.840790 5.094323 4.849013 14.176867 3.864532 20 C 6.812755 4.642357 4.977049 13.517863 3.841982 21 C 6.040671 2.199887 1.322737 12.280455 3.533177 22 C 2.313651 6.499043 7.976473 7.768108 4.789619 23 C 7.379223 5.254929 5.111222 14.443806 4.328870 24 C 2.457148 6.729903 8.657621 5.389704 5.510391 25 C 6.436810 1.322013 1.355127 11.784912 4.084808 26 C 3.735494 7.964045 9.807236 4.831774 6.813816 27 C 2.838211 6.450296 8.552894 4.833434 5.537752 28 C 4.872701 8.807759 10.731120 3.509084 7.905292 29 C 4.220966 7.461125 9.593786 3.510732 6.830955 30 C 5.068041 8.584722 10.634925 2.595290 7.914002 31 C 6.469445 9.714095 11.780014 1.159790 9.234997 32 H 3.327488 4.962620 5.977132 10.938248 2.141368 33 H 2.951484 2.718517 4.199876 9.345389 2.163476 34 H 3.976307 3.304518 3.917400 10.975177 2.197464 35 H 2.803769 5.331230 7.108112 9.337693 2.827459 36 H 4.066477 5.510923 6.830775 11.083765 2.770463 37 H 3.275014 6.411616 7.883264 10.192361 3.500292 38 H 3.764306 1.996870 4.087493 9.635953 1.934686 39 H 5.242356 3.554707 4.842251 11.456429 2.710671 40 H 7.576867 5.913964 5.370742 15.019881 4.726423 41 H 7.552465 5.229930 5.584485 13.925203 4.710794 42 H 6.364388 3.227649 2.151829 12.875854 3.923155 43 H 3.355992 7.346574 8.722829 7.733455 5.805884 44 H 7.160230 2.101066 2.149709 11.985110 4.924148 45 H 4.091069 8.422473 10.118391 5.633872 7.122902 46 H 2.466965 5.636437 7.806020 5.652138 4.732993 47 H 5.836151 9.788811 11.652388 3.490275 8.894203 48 H 4.853315 7.544935 9.732653 3.492902 7.142995 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896297 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849596 4.491618 17 C 3.561990 3.642071 1.394810 3.622535 4.909164 18 C 3.672101 4.400814 5.887067 4.292279 2.217468 19 C 4.449648 4.387736 2.448794 4.871449 5.830567 20 C 4.739865 4.801619 2.438290 4.685713 6.164758 21 C 4.828280 2.528849 3.454660 6.032438 5.409214 22 C 3.915571 4.543221 6.178595 4.770861 2.436467 23 C 5.074370 5.076029 2.792961 5.197880 6.527208 24 C 4.939033 5.509471 7.016587 5.349869 3.585025 25 C 5.612302 3.474089 4.081517 6.530613 6.170596 26 C 6.159485 6.689227 8.322411 6.587525 4.722764 27 C 5.220290 5.693073 7.001638 5.434509 4.122908 28 C 7.352162 7.800717 9.418720 7.671513 5.972014 29 C 6.581477 6.962015 8.269264 6.702057 5.507722 30 C 7.534777 7.920629 9.396821 7.722619 6.301284 31 C 8.915412 9.243575 10.698140 9.036411 7.718568 32 H 1.093615 2.824084 2.631995 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179838 2.621739 34 H 2.744585 1.089074 2.865166 4.224256 3.062780 35 H 2.166127 4.185470 3.545714 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446979 37 H 2.164007 4.705902 4.020410 1.092515 2.726576 38 H 3.223503 2.422061 2.716988 3.776153 3.753194 39 H 3.745536 3.883470 2.129417 3.619036 4.932959 40 H 5.164524 5.067020 3.424223 5.655729 6.474241 41 H 5.619640 5.710780 3.422446 5.384838 7.020061 42 H 4.984796 2.864843 3.749566 6.270972 5.561877 43 H 4.950746 5.414057 7.177968 5.814503 3.496235 44 H 6.468159 4.457167 4.879806 7.254312 7.021539 45 H 6.339682 6.909267 8.604568 6.862928 4.847302 46 H 4.573968 5.045170 6.138850 4.715808 3.720025 47 H 8.288874 8.727442 10.410877 8.628971 6.866788 48 H 7.047601 7.361114 8.504308 7.054819 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154212 6.828268 4.223150 4.787215 22 C 6.651566 7.277221 1.367455 8.006408 8.546602 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895889 7.766028 1.475713 9.249698 9.138943 25 C 4.674008 4.182136 7.305864 5.286750 4.844210 26 C 9.119988 9.130662 2.510379 10.485498 10.497982 27 C 8.066271 7.523134 2.483067 9.373291 8.901622 28 C 10.307844 10.118171 3.780685 11.666202 11.498526 29 C 9.384172 8.687929 3.762728 10.673073 10.054908 30 C 10.427962 9.922270 4.269927 11.753236 11.299918 31 C 11.775230 11.141323 5.705403 13.085542 12.508583 32 H 2.753706 3.842847 4.310543 3.980997 4.812565 33 H 4.137416 4.473399 3.607813 5.461302 5.725704 34 H 2.924685 4.164683 4.682034 4.205564 5.163173 35 H 4.574991 3.832645 4.105482 5.597499 4.991556 36 H 3.392028 2.997361 5.355279 4.177807 3.849485 37 H 4.569214 4.624478 4.322836 5.536298 5.579587 38 H 3.998263 2.880393 4.907306 5.047639 4.194138 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400901 4.638291 7.077403 4.050059 5.152044 43 H 7.568290 8.314300 2.211832 8.912765 9.570697 44 H 5.558705 4.721628 8.034106 6.054342 5.274918 45 H 9.259385 9.532732 2.740656 10.625304 10.872733 46 H 7.287511 6.551005 2.670796 8.552473 7.921236 47 H 11.248255 11.153817 4.655689 12.614224 12.531878 48 H 9.708712 8.758028 4.630040 10.943842 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794291 8.840244 0.000000 24 C 7.829237 2.538728 9.780059 0.000000 25 C 2.089990 7.711095 5.337749 8.006591 0.000000 26 C 8.953551 3.033742 11.087588 1.400236 9.207886 27 C 7.896477 3.763317 9.716027 1.400044 7.711865 28 C 9.981696 4.413859 12.185011 2.421472 10.024034 29 C 9.042049 4.946632 10.945727 2.421408 8.664187 30 C 10.022798 5.209765 12.122482 2.794416 9.778656 31 C 11.253576 6.621349 13.393868 4.229915 10.857507 32 H 4.831874 4.222487 4.841599 5.693525 5.970050 33 H 3.241120 3.836206 6.112125 4.600662 3.883502 34 H 2.645704 4.503990 5.151886 5.938387 4.135604 35 H 6.340308 4.877274 5.743010 4.911801 6.511198 36 H 6.021312 5.792503 4.343442 6.409704 6.494502 37 H 6.910462 4.659531 5.958474 5.393199 7.551616 38 H 3.708025 5.652608 5.092812 5.579100 3.189906 39 H 4.607745 7.257092 3.370056 7.384760 4.200481 40 H 4.708902 8.511649 2.161045 9.969461 6.012559 41 H 5.595796 9.416789 2.143682 9.809146 5.324041 42 H 1.080353 6.922702 4.875030 8.198023 3.149385 43 H 7.616013 1.079835 9.810048 2.943347 8.514829 44 H 3.134033 8.550240 5.900653 8.599068 1.080329 45 H 9.170562 2.746967 11.342239 2.161771 9.649675 46 H 7.207755 4.023321 8.800276 2.145806 6.904816 47 H 10.881921 5.078144 13.181350 3.404476 10.986221 48 H 9.309496 5.884900 11.086382 3.404585 8.693358 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145127 8.074220 7.523542 8.389467 33 H 5.741825 4.807015 6.813674 6.044023 6.944239 34 H 7.004585 6.341887 8.210317 7.650886 8.496026 35 H 6.206994 4.750935 7.156715 5.931174 7.039602 36 H 7.668301 6.413798 8.735332 7.651669 8.729708 37 H 6.494838 5.649376 7.607956 6.895991 7.784603 38 H 6.938036 5.164338 7.776947 6.238485 7.474508 39 H 8.777686 6.964126 9.657512 8.036334 9.329510 40 H 11.147358 10.200551 12.376775 11.527547 12.552394 41 H 11.190845 9.444742 12.118788 10.519542 11.815032 42 H 9.254187 8.431659 10.364922 9.635232 10.538999 43 H 2.931802 4.299629 4.260699 5.300777 5.285366 44 H 9.803764 8.154053 10.512469 8.986992 10.140286 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257861 3.317154 0.000000 34 H 9.859915 2.596396 1.778836 0.000000 35 H 8.288831 3.058564 4.272299 4.725597 0.000000 36 H 10.016849 2.494692 4.740901 4.534354 1.776170 37 H 9.103456 2.476313 4.895685 4.856779 1.774556 38 H 8.640443 4.034845 2.565180 3.477635 3.474082 39 H 10.479689 4.295667 4.508390 4.620576 3.509667 40 H 13.911365 4.513898 6.141291 4.680248 6.475786 41 H 12.960238 5.787041 6.573646 6.163897 5.544903 42 H 11.818263 4.753981 3.635543 2.542192 6.738449 43 H 6.625758 5.158462 4.667454 5.278369 5.935432 44 H 11.123679 6.907356 4.773286 5.187207 7.119066 45 H 4.584178 6.831619 6.000089 7.059216 6.641286 46 H 4.599205 5.581952 4.261021 5.806765 3.945530 47 H 2.674588 8.949797 7.729707 9.069262 8.158043 48 H 2.675619 8.054464 6.494011 8.154220 6.175028 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811594 0.000000 39 H 3.131717 4.675443 2.403590 0.000000 40 H 4.990413 6.194787 6.024041 4.948079 0.000000 41 H 4.508953 6.276575 4.742864 2.495743 4.297129 42 H 6.247721 7.042049 4.524320 5.262457 4.303729 43 H 6.831707 5.626777 6.640868 8.315175 9.350485 44 H 7.181754 8.308141 3.714361 4.576926 6.810711 45 H 7.950991 6.659829 7.492078 9.290216 11.199495 46 H 5.617919 5.090124 4.205270 5.936278 9.431951 47 H 9.705047 8.495835 8.823665 10.718791 13.287652 48 H 7.919637 7.341666 6.292768 8.001155 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050916 0.000000 43 H 10.459959 7.592906 0.000000 44 H 5.556144 4.165025 9.356900 0.000000 45 H 11.634947 9.349060 2.297756 10.327126 0.000000 46 H 8.420656 7.811935 4.764492 7.317448 4.293871 47 H 13.172282 11.218669 4.718795 11.484612 2.456188 48 H 10.454773 9.996479 6.316756 8.892911 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631014363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7209573700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2661 3. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000344 -0.000002662 -0.000001774 2 9 0.000000227 -0.000001818 -0.000000412 3 9 -0.000000202 0.000001390 0.000000071 4 8 -0.000000151 0.000001276 0.000000454 5 7 0.000000057 -0.000000708 0.000002486 6 7 -0.000000015 -0.000000315 -0.000001207 7 7 0.000000070 0.000000485 0.000003216 8 7 0.000000074 -0.000000697 0.000004248 9 7 -0.000000202 0.000001527 -0.000000119 10 6 -0.000000034 0.000000127 0.000000072 11 6 0.000000034 -0.000000307 -0.000001402 12 6 0.000000149 -0.000001023 0.000001103 13 6 -0.000000088 0.000000502 0.000000051 14 6 -0.000000136 0.000000890 -0.000002420 15 6 0.000000143 -0.000000912 -0.000001410 16 6 0.000000081 -0.000000489 -0.000000177 17 6 -0.000000233 0.000001863 0.000000354 18 6 0.000000106 -0.000001136 -0.000001294 19 6 0.000000043 -0.000000255 -0.000000164 20 6 -0.000000301 0.000002153 0.000000321 21 6 0.000000194 -0.000001410 0.000003053 22 6 0.000000329 -0.000002491 -0.000001528 23 6 -0.000000136 0.000001131 0.000000087 24 6 0.000000095 -0.000000534 -0.000001016 25 6 -0.000000030 0.000000467 0.000004200 26 6 0.000000214 -0.000001297 -0.000001347 27 6 -0.000000112 0.000000821 -0.000000506 28 6 0.000000083 -0.000000763 -0.000001172 29 6 -0.000000119 0.000001313 -0.000000190 30 6 -0.000000035 0.000000556 -0.000000586 31 6 -0.000000256 0.000001183 -0.000000217 32 1 0.000000148 -0.000001092 -0.000001741 33 1 0.000000162 -0.000001143 0.000001243 34 1 0.000000274 -0.000002004 0.000000762 35 1 -0.000000246 0.000001687 -0.000002104 36 1 -0.000000193 0.000001334 -0.000002423 37 1 -0.000000095 0.000000552 -0.000003452 38 1 -0.000000176 0.000001378 0.000001440 39 1 -0.000000359 0.000002619 0.000000502 40 1 0.000000140 -0.000001037 -0.000000361 41 1 -0.000000435 0.000003195 0.000000514 42 1 0.000000311 -0.000002258 0.000002715 43 1 0.000000456 -0.000003339 -0.000001673 44 1 -0.000000117 0.000001233 0.000004992 45 1 0.000000292 -0.000002309 -0.000001809 46 1 -0.000000194 0.000001340 -0.000000226 47 1 0.000000164 -0.000001348 -0.000001372 48 1 -0.000000326 0.000002325 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004992 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000095 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 162 163 211 237 DE= 6.37D-12 DEPred=-1.75D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00155 0.00278 0.00310 0.00455 0.00538 Eigenvalues --- 0.00652 0.01007 0.01155 0.01534 0.01741 Eigenvalues --- 0.01766 0.01881 0.01907 0.02077 0.02098 Eigenvalues --- 0.02139 0.02152 0.02183 0.02196 0.02198 Eigenvalues --- 0.02215 0.02220 0.02236 0.02261 0.02276 Eigenvalues --- 0.02282 0.02321 0.02347 0.02471 0.02501 Eigenvalues --- 0.02548 0.02801 0.03208 0.03898 0.04449 Eigenvalues --- 0.04999 0.05267 0.05577 0.05614 0.05638 Eigenvalues --- 0.05678 0.05860 0.06533 0.06814 0.07105 Eigenvalues --- 0.08079 0.08255 0.08560 0.09271 0.12469 Eigenvalues --- 0.13100 0.14598 0.14983 0.15429 0.15606 Eigenvalues --- 0.15882 0.15936 0.15992 0.16003 0.16022 Eigenvalues --- 0.16050 0.16056 0.16122 0.16368 0.16554 Eigenvalues --- 0.17614 0.19601 0.20840 0.21447 0.21851 Eigenvalues --- 0.22316 0.22687 0.22763 0.23267 0.23789 Eigenvalues --- 0.24168 0.24383 0.24447 0.24983 0.25095 Eigenvalues --- 0.25209 0.25502 0.25917 0.26676 0.27354 Eigenvalues --- 0.28306 0.29323 0.30026 0.31747 0.32224 Eigenvalues --- 0.32700 0.33703 0.33833 0.34271 0.34527 Eigenvalues --- 0.34571 0.34676 0.34803 0.34906 0.35343 Eigenvalues --- 0.35439 0.35499 0.35537 0.35586 0.35667 Eigenvalues --- 0.35725 0.35824 0.36066 0.36198 0.36627 Eigenvalues --- 0.37262 0.39994 0.41755 0.42139 0.42728 Eigenvalues --- 0.43237 0.43732 0.44888 0.45916 0.46510 Eigenvalues --- 0.46644 0.47195 0.47410 0.47869 0.47872 Eigenvalues --- 0.49354 0.49751 0.50622 0.50951 0.51360 Eigenvalues --- 0.53284 0.53713 0.55004 0.55891 0.62007 Eigenvalues --- 0.64896 0.66369 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.10430469D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55112596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 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-3.13020 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D106 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.484967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710281 2.595264 2 9 0 -3.549850 -0.978287 1.772307 3 9 0 -6.993165 -0.952043 -1.392090 4 8 0 -0.814880 0.230146 -1.271315 5 7 0 -2.110142 2.017351 0.699276 6 7 0 1.553257 -1.056697 0.251092 7 7 0 -1.842848 2.724463 -0.423130 8 7 0 -3.649978 3.570784 0.627787 9 7 0 8.624569 1.003910 -1.667068 10 6 0 -1.512288 -0.225078 -0.138748 11 6 0 -0.879966 -1.585497 0.283932 12 6 0 -1.358458 0.815111 0.998590 13 6 0 -2.998292 -0.432514 -0.467530 14 6 0 -0.816981 -2.562758 -0.894349 15 6 0 0.486866 -1.414871 0.895942 16 6 0 -3.943203 -0.794344 0.490832 17 6 0 -3.470584 -0.256756 -1.768123 18 6 0 2.655291 -0.987965 1.077177 19 6 0 -5.286948 -0.974791 0.214068 20 6 0 -4.810317 -0.427851 -2.099033 21 6 0 -3.193834 2.528139 1.301920 22 6 0 2.412474 -1.306093 2.384758 23 6 0 -5.696804 -0.783885 -1.096181 24 6 0 3.949643 -0.574723 0.501317 25 6 0 -2.793087 3.643566 -0.419499 26 6 0 5.148120 -0.723102 1.210045 27 6 0 3.984002 -0.018799 -0.783164 28 6 0 6.352239 -0.316817 0.657985 29 6 0 5.183044 0.388954 -1.346186 30 6 0 6.372939 0.242720 -0.624820 31 6 0 7.618219 0.663522 -1.201761 32 1 0 -1.533990 -2.002950 1.054634 33 1 0 -0.303057 1.077082 1.095257 34 1 0 -1.721772 0.427226 1.949185 35 1 0 -0.154801 -2.176389 -1.669806 36 1 0 -1.811675 -2.712784 -1.320764 37 1 0 -0.436219 -3.529527 -0.556760 38 1 0 -1.005266 1.178607 -1.369849 39 1 0 -2.756036 0.015030 -2.535242 40 1 0 -5.984595 -1.252153 0.993799 41 1 0 -5.164871 -0.289021 -3.112993 42 1 0 -3.601914 2.117673 2.214143 43 1 0 3.096826 -1.312731 3.220019 44 1 0 -2.862601 4.390590 -1.196824 45 1 0 5.149725 -1.170865 2.197687 46 1 0 3.056717 0.090658 -1.332923 47 1 0 7.276213 -0.436321 1.212116 48 1 0 5.202017 0.821179 -2.340200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446284 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603173 4.266616 6.291531 0.000000 5 N 5.071040 3.492564 6.085641 2.958892 0.000000 6 N 2.560267 5.325594 8.703582 3.095442 4.803242 7 N 5.961656 4.630785 6.401668 2.828031 1.353237 8 N 7.154695 4.691909 5.976016 4.775379 2.188461 9 N 9.349835 12.805268 15.742140 9.479374 11.039052 10 C 3.851522 2.893289 5.669159 1.405815 2.467429 11 C 2.835542 3.116447 6.370362 2.391567 3.829669 12 C 3.661390 2.935492 6.370879 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855185 14 C 3.922274 4.134027 6.402140 2.818230 5.018895 15 C 1.745966 4.153757 7.835826 3.016227 4.308512 16 C 5.231403 1.353049 3.587831 3.733785 3.362914 17 C 6.247529 3.614075 3.610180 2.745297 3.620832 18 C 2.535068 6.243963 9.959482 4.363633 5.646600 19 C 6.538406 2.333588 2.343382 4.863911 4.390950 20 C 7.394974 4.108410 2.353587 4.132988 4.593527 21 C 5.937409 3.555705 5.814144 4.190672 1.341071 22 C 1.716224 6.002654 10.141794 5.112995 5.860050 23 C 7.493174 3.588235 1.340296 4.989199 4.892314 24 C 3.982660 7.617130 11.111813 5.146913 6.593863 25 C 7.096598 5.170903 6.301286 4.036129 2.088695 26 C 4.708263 8.719859 12.419111 6.528644 7.775175 27 C 4.968187 8.013113 11.033582 4.830066 6.594098 28 C 6.082094 9.986522 13.516883 7.442376 8.778493 29 C 6.286816 9.373248 12.249916 6.000493 7.747655 30 C 6.761084 10.280993 13.441313 7.216845 8.767281 31 C 8.192488 11.673320 14.701661 8.444514 10.004390 32 H 2.777007 2.372484 6.073999 3.303615 4.076892 33 H 3.338406 3.901872 7.420363 2.565137 2.075202 34 H 3.336904 2.312709 6.391720 3.351554 2.059515 35 H 4.386459 4.980958 6.952652 2.527035 5.198400 36 H 4.789864 3.949281 5.472946 3.107552 5.152070 37 H 3.830239 4.650600 7.094698 3.845661 5.928533 38 H 5.213100 4.582603 6.355713 0.972386 2.491089 39 H 6.453390 4.491303 4.493917 2.326343 3.858572 40 H 6.945162 2.570810 2.607633 5.835573 5.078168 41 H 8.347630 5.191295 2.596876 4.752235 5.402233 42 H 5.814302 3.127762 5.824831 4.845486 2.128442 43 H 2.453391 6.810729 11.099981 6.152561 6.675037 44 H 8.044147 6.173564 6.755991 4.637673 3.129481 45 H 4.442692 8.712097 12.664287 7.040832 8.069425 46 H 4.894770 7.377793 10.104002 3.874599 5.876939 47 H 6.784172 10.854086 14.514235 8.489840 9.715306 48 H 7.107574 9.835953 12.359842 6.139615 8.008552 6 7 8 9 10 6 N 0.000000 7 N 5.126917 0.000000 8 N 6.973460 2.255307 0.000000 9 N 7.611103 10.680566 12.748322 0.000000 10 C 3.200177 2.981600 4.423333 10.324826 0.000000 11 C 2.490238 4.472454 5.863314 10.042292 1.558599 12 C 3.541258 2.429310 3.603095 10.334516 1.548933 13 C 4.650013 3.362072 4.201287 11.772557 1.536012 14 C 3.032867 5.406400 6.925541 10.122306 2.553259 15 C 1.296654 4.929666 6.483991 8.868017 2.546135 16 C 5.507938 4.198669 4.377109 12.877855 2.574837 17 C 5.473218 3.653245 4.519141 12.161094 2.547703 18 C 1.378992 6.022151 7.793624 6.865182 4.407855 19 C 6.840796 5.094343 4.849030 14.176891 3.864532 20 C 6.812754 4.642371 4.977049 13.517866 3.841982 21 C 6.040709 2.199887 1.322737 12.280586 3.533175 22 C 2.313651 6.499030 7.976478 7.768110 4.789617 23 C 7.379225 5.254949 5.111234 14.443817 4.328870 24 C 2.457147 6.729946 8.657682 5.389704 5.510410 25 C 6.436838 1.322013 1.355127 11.785036 4.084810 26 C 3.735494 7.964082 9.807294 4.831774 6.813832 27 C 2.838211 6.450372 8.552985 4.833433 5.537782 28 C 4.872700 8.807817 10.731202 3.509085 7.905313 29 C 4.220966 7.461219 9.593899 3.510731 6.830989 30 C 5.068040 8.584805 10.635032 2.595290 7.914032 31 C 6.469444 9.714193 11.780140 1.159791 9.235029 32 H 3.327487 4.962622 5.977133 10.938244 2.141369 33 H 2.951530 2.718515 4.199877 9.345496 2.163476 34 H 3.976350 3.304518 3.917401 10.975273 2.197464 35 H 2.803751 5.331234 7.108108 9.337647 2.827458 36 H 4.066463 5.510933 6.830772 11.083723 2.770464 37 H 3.274985 6.411619 7.883262 10.192287 3.500292 38 H 3.764317 1.996871 4.087489 9.636005 1.934687 39 H 5.242353 3.554709 4.842239 11.456429 2.710672 40 H 7.576875 5.913987 5.370766 15.019911 4.726424 41 H 7.552460 5.229942 5.584482 13.925194 4.710794 42 H 6.364431 3.227649 2.151829 12.875991 3.923151 43 H 3.355993 7.346554 8.722830 7.733459 5.805880 44 H 7.160252 2.101066 2.149709 11.985233 4.924151 45 H 4.091069 8.422490 10.118429 5.633872 7.122911 46 H 2.466966 5.636523 7.806114 5.652137 4.733027 47 H 5.836151 9.788864 11.652467 3.490276 8.894223 48 H 4.853314 7.545049 9.732784 3.492902 7.143033 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078674 0.000000 15 C 1.507282 2.896304 3.869160 2.494555 0.000000 16 C 3.170513 3.086919 1.393641 3.849582 4.491623 17 C 3.561992 3.642070 1.394810 3.622532 4.909163 18 C 3.672101 4.400846 5.887074 4.292267 2.217468 19 C 4.449644 4.387739 2.448794 4.871431 5.830570 20 C 4.739865 4.801619 2.438290 4.685704 6.164757 21 C 4.828280 2.528849 3.454657 6.032434 5.409223 22 C 3.915571 4.543226 6.178598 4.770862 2.436467 23 C 5.074369 5.076031 2.792961 5.197865 6.527210 24 C 4.939033 5.509524 7.016600 5.349847 3.585025 25 C 5.612304 3.474089 4.081525 6.530615 6.170596 26 C 6.159483 6.689273 8.322423 6.587506 4.722764 27 C 5.220290 5.693148 7.001658 5.434476 4.122909 28 C 7.352160 7.800777 9.418736 7.671486 5.972014 29 C 6.581476 6.962100 8.269286 6.702019 5.507723 30 C 7.534775 7.920707 9.396842 7.722583 6.301284 31 C 8.915410 9.243661 10.698163 9.036370 7.718567 32 H 1.093615 2.824078 2.632001 2.150819 2.110658 33 H 2.842605 1.091717 3.462004 4.179842 2.621742 34 H 2.744587 1.089074 2.865164 4.224255 3.062796 35 H 2.166128 4.185474 3.545702 1.090457 2.752219 36 H 2.171153 4.246275 2.708450 1.092591 3.446978 37 H 2.164007 4.705902 4.020407 1.092515 2.726573 38 H 3.223502 2.422061 2.716991 3.776157 3.753185 39 H 3.745540 3.883467 2.129417 3.619041 4.932955 40 H 5.164520 5.067025 3.424223 5.655708 6.474246 41 H 5.619641 5.710779 3.422446 5.384832 7.020059 42 H 4.984795 2.864843 3.749557 6.270965 5.561891 43 H 4.950746 5.414058 7.177971 5.814506 3.496235 44 H 6.468161 4.457167 4.879817 7.254316 7.021536 45 H 6.339680 6.909297 8.604575 6.862916 4.847301 46 H 4.573969 5.045251 6.138871 4.715771 3.720026 47 H 8.288871 8.727498 10.410892 8.628946 6.866787 48 H 7.047601 7.361208 8.504334 7.054774 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627324 6.793875 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132486 2.424203 0.000000 21 C 3.501187 4.154202 6.828306 4.223159 4.787209 22 C 6.651577 7.277218 1.367456 8.006420 8.546601 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895908 7.766030 1.475713 9.249712 9.138943 25 C 4.674025 4.182141 7.305884 5.286774 4.844222 26 C 9.120006 9.130664 2.510379 10.485513 10.497982 27 C 8.066296 7.523139 2.483068 9.373309 8.901622 28 C 10.307866 10.118174 3.780686 11.666219 11.498527 29 C 9.384200 8.687936 3.762728 10.673094 10.054909 30 C 10.427990 9.922276 4.269928 11.753256 11.299919 31 C 11.775260 11.141330 5.705403 13.085564 12.508585 32 H 2.753709 3.842857 4.310542 3.981000 4.812574 33 H 4.137418 4.473399 3.607848 5.461305 5.725705 34 H 2.924685 4.164679 4.682077 4.205563 5.163171 35 H 4.574975 3.832632 4.105470 5.597477 4.991538 36 H 3.392006 2.997363 5.355269 4.177781 3.849477 37 H 4.569203 4.624478 4.322814 5.536283 5.579582 38 H 3.998267 2.880396 4.907306 5.047645 4.194142 39 H 3.349862 1.083013 6.583162 3.865743 2.146274 40 H 2.151708 3.865137 8.644327 1.082415 3.409401 41 H 3.838669 2.163406 8.899493 3.399194 1.083096 42 H 3.400900 4.638276 7.077449 4.050058 5.152030 43 H 7.568303 8.314297 2.211832 8.912779 9.570697 44 H 5.558725 4.721637 8.034119 6.054370 5.274936 45 H 9.259399 9.532731 2.740656 10.625316 10.872732 46 H 7.287537 6.551012 2.670796 8.552492 7.921237 47 H 11.248277 11.153820 4.655689 12.614241 12.531878 48 H 9.708743 8.758037 4.630041 10.943865 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877831 0.000000 23 C 4.794294 8.840250 0.000000 24 C 7.829302 2.538729 9.780065 0.000000 25 C 2.089990 7.711086 5.337771 8.006639 0.000000 26 C 8.953614 3.033742 11.087594 1.400236 9.207930 27 C 7.896569 3.763318 9.716035 1.400044 7.711946 28 C 9.981780 4.413860 12.185019 2.421473 10.024101 29 C 9.042159 4.946634 10.945736 2.421408 8.664289 30 C 10.022904 5.209766 12.122491 2.794416 9.778750 31 C 11.253697 6.621351 13.393878 4.229915 10.857619 32 H 4.831873 4.222489 4.841605 5.693524 5.970053 33 H 3.241121 3.836202 6.112128 4.600726 3.883501 34 H 2.645705 4.504010 5.151885 5.938448 4.135605 35 H 6.340304 4.877274 5.742987 4.911778 6.511198 36 H 6.021304 5.792504 4.343422 6.409685 6.494508 37 H 6.910459 4.659532 5.958462 5.393160 7.551618 38 H 3.708020 5.652589 5.092818 5.579117 3.189905 39 H 4.607732 7.257083 3.370056 7.384756 4.200478 40 H 4.708917 8.511665 2.161045 9.969480 6.012587 41 H 5.595787 9.416786 2.143682 9.809140 5.324050 42 H 1.080353 6.922726 4.875023 8.198095 3.149384 43 H 7.616022 1.079835 9.810056 2.943348 8.514814 44 H 3.134032 8.550225 5.900681 8.599109 1.080329 45 H 9.170605 2.746967 11.342244 2.161771 9.649698 46 H 7.207849 4.023321 8.800284 2.145806 6.904904 47 H 10.882002 5.078145 13.181358 3.404477 10.986285 48 H 9.309621 5.884901 11.086392 3.404585 8.693483 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145127 8.074217 7.523541 8.389464 33 H 5.741879 4.807109 6.813745 6.044126 6.944332 34 H 7.004641 6.341965 8.210386 7.650974 8.496110 35 H 6.206976 4.750897 7.156688 5.931130 7.039565 36 H 7.668284 6.413770 8.735307 7.651635 8.729676 37 H 6.494803 5.649321 7.607908 6.895926 7.784543 38 H 6.938048 5.164376 7.776972 6.238533 7.474548 39 H 8.777681 6.964125 9.657509 8.036333 9.329509 40 H 11.147377 10.200574 12.376797 11.527572 12.552419 41 H 11.190839 9.444734 12.118782 10.519534 11.815025 42 H 9.254259 8.431754 10.365014 9.635345 10.539110 43 H 2.931803 4.299630 4.260701 5.300779 5.285369 44 H 9.803801 8.154128 10.512529 8.987091 10.140375 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257962 3.317143 0.000000 34 H 9.860006 2.596389 1.778836 0.000000 35 H 8.288788 3.058564 4.272309 4.725600 0.000000 36 H 10.016811 2.494692 4.740904 4.534347 1.776170 37 H 9.103387 2.476314 4.895686 4.856779 1.774556 38 H 8.640490 4.034845 2.565182 3.477634 3.474084 39 H 10.479689 4.295678 4.508390 4.620572 3.509660 40 H 13.911393 4.513899 6.141295 4.680250 6.475763 41 H 12.960229 5.787052 6.573648 6.163894 5.544885 42 H 11.818390 4.753977 3.635545 2.542193 6.738442 43 H 6.625761 5.158464 4.667443 5.278386 5.935434 44 H 11.123788 6.907360 4.773284 5.187207 7.119066 45 H 4.584178 6.831616 6.000120 7.059257 6.641278 46 H 4.599204 5.581954 4.261123 5.806846 3.945484 47 H 2.674588 8.949793 7.729772 9.069328 8.158019 48 H 2.675619 8.054463 6.494127 8.154316 6.174977 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974371 4.811596 0.000000 39 H 3.131732 4.675449 2.403590 0.000000 40 H 4.990382 6.194768 6.024047 4.948079 0.000000 41 H 4.508951 6.276572 4.742868 2.495743 4.297129 42 H 6.247706 7.042045 4.524314 5.262440 4.303735 43 H 6.831709 5.626780 6.640845 8.315165 9.350505 44 H 7.181764 8.308145 3.714359 4.576926 6.810744 45 H 7.950981 6.659807 7.492079 9.290210 11.199511 46 H 5.617889 5.090066 4.205319 5.936277 9.431973 47 H 9.705023 8.495790 8.823686 10.718788 13.287674 48 H 7.919597 7.341594 6.292829 8.001157 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050900 0.000000 43 H 10.459956 7.592929 0.000000 44 H 5.556160 4.165025 9.356877 0.000000 45 H 11.634941 9.349114 2.297756 10.327141 0.000000 46 H 8.420648 7.812031 4.764493 7.317531 4.293871 47 H 13.172275 11.218760 4.718797 11.484668 2.456188 48 H 10.454765 9.996605 6.316758 8.893034 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7610617038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7189176775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000397 -0.000002707 -0.000001778 2 9 0.000000292 -0.000001814 -0.000000302 3 9 -0.000000302 0.000001486 0.000000070 4 8 -0.000000194 0.000001417 0.000000451 5 7 -0.000000123 -0.000000435 0.000002337 6 7 -0.000000029 -0.000000226 -0.000001158 7 7 0.000000000 0.000000431 0.000003053 8 7 0.000000244 -0.000000663 0.000004386 9 7 -0.000000312 0.000001633 -0.000000010 10 6 -0.000000080 0.000000106 0.000000058 11 6 0.000000052 -0.000000289 -0.000001470 12 6 0.000000209 -0.000001113 0.000001078 13 6 -0.000000047 0.000000426 0.000000191 14 6 -0.000000198 0.000000930 -0.000002337 15 6 0.000000096 -0.000001030 -0.000001429 16 6 0.000000197 -0.000000464 -0.000000363 17 6 -0.000000216 0.000001797 0.000000303 18 6 0.000000379 -0.000001143 -0.000001126 19 6 -0.000000220 -0.000000183 -0.000000332 20 6 -0.000000308 0.000002139 0.000000309 21 6 0.000000144 -0.000001424 0.000003286 22 6 0.000000294 -0.000002444 -0.000001684 23 6 0.000000025 0.000001082 0.000000277 24 6 0.000000066 -0.000000618 -0.000001060 25 6 0.000000115 0.000000200 0.000004057 26 6 0.000000030 -0.000001306 -0.000001447 27 6 -0.000000112 0.000000705 -0.000000304 28 6 0.000000086 -0.000000651 -0.000001260 29 6 -0.000000133 0.000001334 -0.000000239 30 6 -0.000000135 0.000000505 -0.000000408 31 6 0.000000011 0.000001196 -0.000000386 32 1 0.000000126 -0.000001125 -0.000001704 33 1 0.000000166 -0.000001124 0.000001216 34 1 0.000000260 -0.000001972 0.000000780 35 1 -0.000000259 0.000001662 -0.000002089 36 1 -0.000000231 0.000001329 -0.000002445 37 1 -0.000000080 0.000000514 -0.000003474 38 1 -0.000000137 0.000001398 0.000001408 39 1 -0.000000362 0.000002581 0.000000481 40 1 0.000000175 -0.000000972 -0.000000338 41 1 -0.000000416 0.000003194 0.000000533 42 1 0.000000300 -0.000002266 0.000002799 43 1 0.000000433 -0.000003329 -0.000001706 44 1 -0.000000168 0.000001230 0.000004983 45 1 0.000000302 -0.000002338 -0.000001799 46 1 -0.000000204 0.000001311 -0.000000279 47 1 0.000000173 -0.000001309 -0.000001354 48 1 -0.000000304 0.000002339 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004983 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000068 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 144 162 163 211 238 DE= 1.73D-11 DEPred=-3.48D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00267 0.00275 0.00301 0.00464 0.00522 Eigenvalues --- 0.00646 0.01009 0.01152 0.01515 0.01735 Eigenvalues --- 0.01762 0.01799 0.01884 0.02058 0.02099 Eigenvalues --- 0.02132 0.02151 0.02183 0.02193 0.02197 Eigenvalues --- 0.02213 0.02220 0.02235 0.02262 0.02276 Eigenvalues --- 0.02282 0.02319 0.02355 0.02401 0.02491 Eigenvalues --- 0.02537 0.02783 0.02902 0.03919 0.04469 Eigenvalues --- 0.04982 0.05279 0.05577 0.05603 0.05635 Eigenvalues --- 0.05680 0.05871 0.06515 0.06833 0.07161 Eigenvalues --- 0.08066 0.08255 0.08562 0.09274 0.12451 Eigenvalues --- 0.13225 0.14490 0.14929 0.15477 0.15594 Eigenvalues --- 0.15900 0.15947 0.15991 0.16003 0.16022 Eigenvalues --- 0.16047 0.16058 0.16130 0.16391 0.16560 Eigenvalues --- 0.17513 0.19548 0.20353 0.21507 0.21850 Eigenvalues --- 0.22191 0.22664 0.22770 0.23203 0.23771 Eigenvalues --- 0.24208 0.24326 0.24446 0.24976 0.25106 Eigenvalues --- 0.25243 0.25508 0.25934 0.26651 0.27380 Eigenvalues --- 0.28275 0.29554 0.29858 0.31805 0.32324 Eigenvalues --- 0.32670 0.33538 0.33757 0.34364 0.34521 Eigenvalues --- 0.34608 0.34681 0.34832 0.34959 0.35350 Eigenvalues --- 0.35479 0.35499 0.35530 0.35584 0.35661 Eigenvalues --- 0.35730 0.35780 0.36071 0.36180 0.36705 Eigenvalues --- 0.37256 0.39985 0.41833 0.42146 0.42804 Eigenvalues --- 0.43199 0.43715 0.44762 0.45931 0.46449 Eigenvalues --- 0.46658 0.47144 0.47379 0.47778 0.47884 Eigenvalues --- 0.49086 0.49756 0.50379 0.51001 0.51353 Eigenvalues --- 0.53252 0.53678 0.54978 0.55967 0.61977 Eigenvalues --- 0.64942 0.66715 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.41871450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66743879D-03 Quartic linear search produced a step of -0.70896. Iteration 1 RMS(Cart)= 0.00005982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 -0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 -0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 -0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 -0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 -0.00000 0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 -0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 -0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 -0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 -0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A80 2.09385 -0.00000 -0.00000 0.00000 0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A82 2.09251 0.00000 -0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00001 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 -0.00000 0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 -0.00000 0.00000 0.00000 -2.83762 D6 -0.75214 0.00000 -0.00000 0.00000 0.00000 -0.75214 D7 1.36228 -0.00000 -0.00000 0.00001 0.00000 1.36228 D8 3.03667 -0.00000 -0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 -0.00001 -0.00000 -1.03001 D11 1.05495 0.00000 0.00000 -0.00001 -0.00000 1.05495 D12 3.11938 0.00000 0.00000 -0.00001 -0.00000 3.11938 D13 1.96927 0.00000 0.00000 -0.00001 -0.00001 1.96927 D14 -2.22895 0.00000 0.00000 -0.00001 -0.00001 -2.22896 D15 -0.16452 0.00000 0.00000 -0.00001 -0.00000 -0.16453 D16 -0.01686 -0.00000 0.00000 -0.00000 0.00000 -0.01686 D17 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 -0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 -0.00000 0.00000 0.00000 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 0.00000 -0.00609 D21 -3.13999 -0.00000 -0.00000 0.00001 0.00000 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00166 D23 -3.12656 0.00000 0.00001 -0.00000 0.00000 -3.12656 D24 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 0.00001 0.00000 0.00001 -0.91327 D31 1.25624 0.00000 0.00001 0.00000 0.00001 1.25625 D32 -2.98097 0.00000 0.00001 0.00000 0.00001 -2.98095 D33 -2.98384 0.00000 0.00001 -0.00000 0.00001 -2.98383 D34 -0.81431 0.00000 0.00001 0.00000 0.00001 -0.81430 D35 1.23167 0.00000 0.00001 -0.00000 0.00001 1.23167 D36 1.18259 0.00000 0.00001 0.00000 0.00001 1.18260 D37 -2.93107 0.00000 0.00001 0.00000 0.00001 -2.93106 D38 -0.88509 0.00000 0.00001 0.00000 0.00001 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 0.00000 1.23354 D40 -0.85046 0.00000 0.00000 -0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 0.00000 -2.95726 D42 -2.99523 0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88562 0.00000 0.00000 -0.00000 0.00000 -0.88562 D46 -2.96962 0.00000 0.00000 -0.00000 0.00000 -2.96962 D47 1.20677 0.00000 0.00000 -0.00000 0.00000 1.20677 D48 -3.06491 0.00000 0.00000 -0.00001 -0.00000 -3.06491 D49 0.07176 0.00000 0.00000 -0.00000 0.00000 0.07176 D50 1.15600 0.00000 0.00000 -0.00001 -0.00000 1.15600 D51 -1.99051 0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 -0.00000 0.00000 -0.00000 0.00000 -0.96256 D53 2.17411 -0.00000 0.00000 -0.00000 0.00000 2.17411 D54 1.11830 -0.00000 0.00000 0.00000 0.00001 1.11830 D55 -0.98360 -0.00000 0.00000 0.00000 0.00001 -0.98359 D56 -3.07230 -0.00000 0.00000 0.00000 0.00001 -3.07229 D57 -1.07046 -0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02212 -0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 0.00000 0.00000 0.00000 0.00000 1.05785 D62 -1.03086 0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93022 0.00000 0.00002 0.00003 0.00005 1.93027 D64 -1.21961 0.00000 0.00002 0.00003 0.00005 -1.21955 D65 -2.17300 0.00000 0.00002 0.00004 0.00006 -2.17294 D66 0.96036 0.00000 0.00002 0.00003 0.00006 0.96042 D67 -0.10469 0.00000 0.00002 0.00003 0.00005 -0.10464 D68 3.02867 0.00000 0.00002 0.00003 0.00005 3.02873 D69 -0.00295 -0.00000 -0.00000 0.00000 0.00000 -0.00295 D70 3.13222 -0.00000 -0.00000 0.00000 0.00000 3.13222 D71 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 0.00000 0.00000 -0.00000 -0.00000 -3.13426 D74 0.01503 0.00000 0.00000 -0.00000 -0.00000 0.01503 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13117 -0.00000 -0.00000 -0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 -0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 -0.00000 -0.00001 0.00000 -0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 0.00000 -0.00000 0.00396 D89 -2.92870 -0.00000 -0.00000 0.00003 0.00002 -2.92868 D90 0.21460 0.00000 0.00000 0.00002 0.00002 0.21462 D91 0.22798 0.00000 0.00000 0.00002 0.00003 0.22800 D92 -2.91190 0.00000 0.00001 0.00002 0.00003 -2.91188 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13020 0.00000 0.00001 -0.00000 0.00000 -3.13020 D102 0.02508 0.00000 0.00000 -0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 -0.00000 -0.00001 0.00000 -0.00000 3.13221 D106 -0.00739 -0.00000 -0.00000 0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 0.00000 -0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14110 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.623927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757865 -1.710376 2.595249 2 9 0 -3.549832 -0.978247 1.772326 3 9 0 -6.993181 -0.952012 -1.392035 4 8 0 -0.814881 0.230099 -1.271347 5 7 0 -2.110097 2.017353 0.699232 6 7 0 1.553245 -1.056702 0.251097 7 7 0 -1.842805 2.724444 -0.423189 8 7 0 -3.649918 3.570800 0.627731 9 7 0 8.624532 1.004031 -1.667020 10 6 0 -1.512281 -0.225097 -0.138764 11 6 0 -0.879976 -1.585519 0.283933 12 6 0 -1.358425 0.815108 0.998556 13 6 0 -2.998291 -0.432518 -0.467526 14 6 0 -0.817008 -2.562797 -0.894334 15 6 0 0.486859 -1.414905 0.895940 16 6 0 -3.943197 -0.794320 0.490852 17 6 0 -3.470595 -0.256775 -1.768117 18 6 0 2.655283 -0.987996 1.077177 19 6 0 -5.286948 -0.974755 0.214106 20 6 0 -4.810334 -0.427859 -2.099009 21 6 0 -3.193778 2.528161 1.301877 22 6 0 2.412475 -1.306174 2.384748 23 6 0 -5.696814 -0.783866 -1.096142 24 6 0 3.949628 -0.574724 0.501325 25 6 0 -2.793036 3.643555 -0.419565 26 6 0 5.148114 -0.723149 1.210029 27 6 0 3.983974 -0.018723 -0.783123 28 6 0 6.352227 -0.316833 0.657979 29 6 0 5.183009 0.389061 -1.346135 30 6 0 6.372913 0.242781 -0.624792 31 6 0 7.618187 0.663617 -1.201721 32 1 0 -1.534005 -2.002951 1.054641 33 1 0 -0.303019 1.077067 1.095206 34 1 0 -1.721732 0.427242 1.949161 35 1 0 -0.154822 -2.176451 -1.669796 36 1 0 -1.811705 -2.712812 -1.320747 37 1 0 -0.436263 -3.529569 -0.556731 38 1 0 -1.005254 1.178562 -1.369893 39 1 0 -2.756052 0.014990 -2.535247 40 1 0 -5.984589 -1.252096 0.993849 41 1 0 -5.164897 -0.289041 -3.112968 42 1 0 -3.601854 2.117713 2.214110 43 1 0 3.096834 -1.312838 3.220004 44 1 0 -2.862550 4.390567 -1.196901 45 1 0 5.149729 -1.170974 2.197643 46 1 0 3.056682 0.090769 -1.332864 47 1 0 7.276208 -0.436374 1.212091 48 1 0 5.201971 0.821346 -2.340123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446287 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603209 4.266616 6.291530 0.000000 5 N 5.071099 3.492562 6.085642 2.958892 0.000000 6 N 2.560267 5.325569 8.703576 3.095434 4.803198 7 N 5.961718 4.630782 6.401669 2.828030 1.353237 8 N 7.154753 4.691901 5.976009 4.775376 2.188460 9 N 9.349834 12.805220 15.742131 9.479348 11.038941 10 C 3.851551 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116444 6.370359 2.391569 3.829667 12 C 3.661445 2.935491 6.370880 2.406270 1.449137 13 C 5.012207 2.370434 4.133248 2.419188 2.855185 14 C 3.922248 4.134030 6.402144 2.818229 5.018895 15 C 1.745966 4.153745 7.835821 3.016239 4.308511 16 C 5.231408 1.353050 3.587831 3.733784 3.362913 17 C 6.247543 3.614075 3.610181 2.745295 3.620832 18 C 2.535068 6.243940 9.959476 4.363641 5.646575 19 C 6.538405 2.333588 2.343382 4.863911 4.390950 20 C 7.394981 4.108410 2.353587 4.132987 4.593528 21 C 5.937465 3.555699 5.814140 4.190671 1.341071 22 C 1.716224 6.002642 10.141789 5.113022 5.860073 23 C 7.493175 3.588235 1.340296 4.989198 4.892314 24 C 3.982660 7.617098 11.111806 5.146907 6.593808 25 C 7.096660 5.170898 6.301282 4.036126 2.088695 26 C 4.708263 8.719835 12.419105 6.528646 7.775146 27 C 4.968185 8.013067 11.033573 4.830039 6.593988 28 C 6.082094 9.986492 13.516876 7.442370 8.778443 29 C 6.286815 9.373198 12.249906 6.000462 7.747532 30 C 6.761083 10.280951 13.441304 7.216825 8.767189 31 C 8.192487 11.673274 14.701652 8.444491 10.004286 32 H 2.777002 2.372477 6.073985 3.303615 4.076891 33 H 3.338479 3.901872 7.420364 2.565138 2.075202 34 H 3.336951 2.312709 6.391722 3.351554 2.059515 35 H 4.386437 4.980964 6.952666 2.527038 5.198402 36 H 4.789842 3.949292 5.472952 3.107543 5.152069 37 H 3.830193 4.650598 7.094695 3.845664 5.928533 38 H 5.213147 4.582602 6.355715 0.972386 2.491089 39 H 6.453409 4.491303 4.493917 2.326341 3.858571 40 H 6.945156 2.570809 2.607633 5.835572 5.078167 41 H 8.347637 5.191295 2.596876 4.752233 5.402234 42 H 5.814351 3.127754 5.824826 4.845485 2.128442 43 H 2.453392 6.810719 11.099977 6.152593 6.675072 44 H 8.044210 6.173559 6.755986 4.637670 3.129481 45 H 4.442693 8.712084 12.664281 7.040843 8.069432 46 H 4.894768 7.377739 10.103991 3.874557 5.876797 47 H 6.784173 10.854061 14.514228 8.489839 9.715272 48 H 7.107572 9.835895 12.359830 6.139573 8.008399 6 7 8 9 10 6 N 0.000000 7 N 5.126878 0.000000 8 N 6.973416 2.255307 0.000000 9 N 7.611103 10.680453 12.748188 0.000000 10 C 3.200157 2.981599 4.423329 10.324790 0.000000 11 C 2.490239 4.472453 5.863309 10.042294 1.558599 12 C 3.541212 2.429309 3.603095 10.334428 1.548933 13 C 4.650000 3.362071 4.201280 11.772530 1.536012 14 C 3.032892 5.406400 6.925538 10.122351 2.553259 15 C 1.296654 4.929669 6.483989 8.868018 2.546137 16 C 5.507921 4.198668 4.377101 12.877822 2.574837 17 C 5.473214 3.653245 4.519134 12.161084 2.547703 18 C 1.378992 6.022134 7.793599 6.865182 4.407847 19 C 6.840783 5.094343 4.849023 14.176865 3.864533 20 C 6.812751 4.642372 4.977042 13.517860 3.841982 21 C 6.040662 2.199888 1.322737 12.280463 3.533173 22 C 2.313651 6.499061 7.976503 7.768109 4.789630 23 C 7.379217 5.254949 5.111226 14.443803 4.328870 24 C 2.457147 6.729897 8.657624 5.389704 5.510391 25 C 6.436797 1.322013 1.355127 11.784909 4.084807 26 C 3.735491 7.964060 9.807265 4.831774 6.813821 27 C 2.838213 6.450261 8.552865 4.833434 5.537744 28 C 4.872699 8.807772 10.731147 3.509084 7.905296 29 C 4.220968 7.461093 9.593759 3.510731 6.830947 30 C 5.068040 8.584714 10.634927 2.595290 7.914001 31 C 6.469444 9.714088 11.780018 1.159791 9.234996 32 H 3.327489 4.962620 5.977126 10.938247 2.141367 33 H 2.951475 2.718513 4.199878 9.345394 2.163476 34 H 3.976303 3.304518 3.917401 10.975182 2.197464 35 H 2.803775 5.331237 7.108109 9.337694 2.827461 36 H 4.066482 5.510928 6.830767 11.083766 2.770463 37 H 3.275027 6.411620 7.883258 10.192364 3.500292 38 H 3.764296 1.996870 4.087487 9.635949 1.934687 39 H 5.242354 3.554708 4.842232 11.456426 2.710671 40 H 7.576859 5.913987 5.370759 15.019878 4.726424 41 H 7.552461 5.229943 5.584475 13.925199 4.710794 42 H 6.364383 3.227649 2.151829 12.875868 3.923148 43 H 3.355992 7.346600 8.722870 7.733455 5.805897 44 H 7.160215 2.101066 2.149709 11.985102 4.924148 45 H 4.091064 8.422504 10.118440 5.633873 7.122911 46 H 2.466970 5.636375 7.805961 5.652138 4.732977 47 H 5.836148 9.788836 11.652431 3.490276 8.894211 48 H 4.853317 7.544885 9.732605 3.492902 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170510 3.086919 1.393641 3.849586 4.491616 17 C 3.561990 3.642070 1.394810 3.622535 4.909165 18 C 3.672102 4.400820 5.887067 4.292279 2.217468 19 C 4.449641 4.387740 2.448794 4.871435 5.830563 20 C 4.739863 4.801620 2.438290 4.685708 6.164757 21 C 4.828276 2.528849 3.454652 6.032432 5.409218 22 C 3.915571 4.543242 6.178603 4.770853 2.436467 23 C 5.074365 5.076032 2.792961 5.197868 6.527206 24 C 4.939033 5.509473 7.016586 5.349871 3.585024 25 C 5.612301 3.474088 4.081520 6.530613 6.170598 26 C 6.159481 6.689245 8.322414 6.587513 4.722762 27 C 5.220294 5.693055 7.001632 5.434529 4.122910 28 C 7.352159 7.800733 9.418723 7.671503 5.972013 29 C 6.581480 6.962000 8.269257 6.702074 5.507724 30 C 7.534777 7.920631 9.396820 7.722621 6.301284 31 C 8.915412 9.243578 10.698139 9.036413 7.718568 32 H 1.093615 2.824080 2.631992 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621743 34 H 2.744584 1.089074 2.865164 4.224254 3.062785 35 H 2.166127 4.185473 3.545712 1.090457 2.752219 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164008 4.705902 4.020406 1.092515 2.726575 38 H 3.223504 2.422060 2.716991 3.776157 3.753195 39 H 3.745539 3.883467 2.129417 3.619044 4.932962 40 H 5.164516 5.067026 3.424223 5.655711 6.474236 41 H 5.619639 5.710780 3.422446 5.384835 7.020061 42 H 4.984790 2.864844 3.749552 6.270963 5.561882 43 H 4.950746 5.414085 7.177979 5.814493 3.496235 44 H 6.468158 4.457166 4.879812 7.254314 7.021540 45 H 6.339676 6.909298 8.604573 6.862904 4.847298 46 H 4.573975 5.045131 6.138838 4.715845 3.720028 47 H 8.288869 8.727467 10.410881 8.628954 6.866785 48 H 7.047606 7.361087 8.504299 7.054845 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793877 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154198 6.828277 4.223154 4.787205 22 C 6.651572 7.277228 1.367455 8.006412 8.546607 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895887 7.766027 1.475713 9.249695 9.138941 25 C 4.674020 4.182136 7.305866 5.286769 4.844217 26 C 9.119990 9.130663 2.510378 10.485499 10.497982 27 C 8.066263 7.523130 2.483067 9.373284 8.901618 28 C 10.307846 10.118171 3.780685 11.666202 11.498525 29 C 9.384165 8.687925 3.762728 10.673066 10.054903 30 C 10.427960 9.922268 4.269927 11.753233 11.299915 31 C 11.775228 11.141321 5.705403 13.085539 12.508581 32 H 2.753698 3.842847 4.310543 3.980988 4.812562 33 H 4.137418 4.473399 3.607819 5.461306 5.725706 34 H 2.924686 4.164680 4.682042 4.205565 5.163172 35 H 4.574984 3.832646 4.105481 5.597488 4.991552 36 H 3.392015 2.997361 5.355279 4.177790 3.849478 37 H 4.569201 4.624479 4.322836 5.536280 5.579580 38 H 3.998268 2.880396 4.907306 5.047646 4.194143 39 H 3.349861 1.083013 6.583171 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400893 4.638271 7.077416 4.050052 5.152025 43 H 7.568300 8.314310 2.211831 8.912772 9.570705 44 H 5.558719 4.721631 8.034105 6.054365 5.274931 45 H 9.259391 9.532734 2.740655 10.625307 10.872732 46 H 7.287498 6.550998 2.670796 8.552462 7.921231 47 H 11.248260 11.153819 4.655688 12.614226 12.531877 48 H 9.708702 8.758022 4.630040 10.943833 10.092814 21 22 23 24 25 21 C 0.000000 22 C 6.877849 0.000000 23 C 4.794289 8.840248 0.000000 24 C 7.829242 2.538728 9.780056 0.000000 25 C 2.089990 7.711117 5.337766 8.006587 0.000000 26 C 8.953581 3.033744 11.087587 1.400235 9.207907 27 C 7.896453 3.763315 9.716022 1.400044 7.711830 28 C 9.981724 4.413861 12.185010 2.421472 10.024052 29 C 9.042028 4.946631 10.945721 2.421408 8.664154 30 C 10.022803 5.209765 12.122478 2.794416 9.778650 31 C 11.253583 6.621350 13.393865 4.229915 10.857503 32 H 4.831868 4.222486 4.841592 5.693525 5.970048 33 H 3.241123 3.836230 6.112128 4.600665 3.883501 34 H 2.645705 4.504013 5.151886 5.938391 4.135604 35 H 6.340305 4.877266 5.743001 4.911803 6.511200 36 H 6.021302 5.792497 4.343427 6.409706 6.494501 37 H 6.910456 4.659517 5.958460 5.393203 7.551616 38 H 3.708019 5.652620 5.092819 5.579097 3.189903 39 H 4.607728 7.257100 3.370056 7.384760 4.200472 40 H 4.708911 8.511652 2.161045 9.969458 6.012583 41 H 5.595783 9.416794 2.143682 9.809144 5.324046 42 H 1.080353 6.922736 4.875017 8.198032 3.149385 43 H 7.616054 1.079835 9.810055 2.943346 8.514861 44 H 3.134032 8.550260 5.900675 8.599061 1.080329 45 H 9.170611 2.746970 11.342239 2.161771 9.649714 46 H 7.207703 4.023318 8.800268 2.145806 6.904752 47 H 10.881963 5.078146 13.181350 3.404476 10.986254 48 H 9.309457 5.884898 11.086375 3.404585 8.693305 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145130 8.074218 7.523545 8.389467 33 H 5.741847 4.806993 6.813694 6.044005 6.944241 34 H 7.004606 6.341872 8.210336 7.650874 8.496030 35 H 6.206980 4.750958 7.156703 5.931192 7.039604 36 H 7.668290 6.413816 8.735322 7.651685 8.729710 37 H 6.494821 5.649406 7.607943 6.896016 7.784609 38 H 6.938043 5.164318 7.776953 6.238467 7.474504 39 H 8.777687 6.964124 9.657512 8.036330 9.329508 40 H 11.147358 10.200543 12.376775 11.527540 12.552390 41 H 11.190843 9.444739 12.118786 10.519539 11.815029 42 H 9.254222 8.431640 10.364955 9.635217 10.539009 43 H 2.931806 4.299625 4.260702 5.300774 5.285366 44 H 9.803782 8.154014 10.512483 8.986954 10.140276 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257864 3.317150 0.000000 34 H 9.859920 2.596391 1.778836 0.000000 35 H 8.288833 3.058563 4.272303 4.725598 0.000000 36 H 10.016851 2.494693 4.740901 4.534351 1.776170 37 H 9.103460 2.476312 4.895686 4.856776 1.774556 38 H 8.640439 4.034844 2.565180 3.477634 3.474088 39 H 10.479687 4.295670 4.508389 4.620572 3.509675 40 H 13.911363 4.513887 6.141296 4.680251 6.475773 41 H 12.960235 5.787040 6.573648 6.163895 5.544900 42 H 11.818275 4.753971 3.635547 2.542194 6.738442 43 H 6.625758 5.158461 4.667484 5.278399 5.935422 44 H 11.123670 6.907354 4.773284 5.187207 7.119069 45 H 4.584178 6.831614 6.000126 7.059250 6.641260 46 H 4.599205 5.581958 4.260974 5.806732 3.945575 47 H 2.674588 8.949794 7.729737 9.069290 8.158023 48 H 2.675619 8.054468 6.493981 8.154197 6.175059 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811598 0.000000 39 H 3.131726 4.675451 2.403590 0.000000 40 H 4.990392 6.194764 6.024048 4.948079 0.000000 41 H 4.508949 6.276571 4.742869 2.495743 4.297129 42 H 6.247706 7.042039 4.524314 5.262435 4.303728 43 H 6.831698 5.626758 6.640885 8.315186 9.350492 44 H 7.181755 8.308143 3.714357 4.576919 6.810739 45 H 7.950969 6.659795 7.492093 9.290217 11.199498 46 H 5.617953 5.090176 4.205233 5.936273 9.431938 47 H 9.705029 8.495811 8.823676 10.718792 13.287655 48 H 7.919662 7.341705 6.292741 8.001151 11.855533 41 42 43 44 45 41 H 0.000000 42 H 6.050895 0.000000 43 H 10.459966 7.592952 0.000000 44 H 5.556155 4.165025 9.356929 0.000000 45 H 11.634944 9.349114 2.297766 10.327162 0.000000 46 H 8.420653 7.811890 4.764486 7.317380 4.293870 47 H 13.172279 11.218718 4.718800 11.484642 2.456188 48 H 10.454770 9.996446 6.316752 8.892851 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833299 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624462326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203021748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3372 2650. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2901 1143. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000261 -0.000002565 -0.000001783 2 9 0.000000235 -0.000001797 -0.000000372 3 9 -0.000000221 0.000001456 0.000000101 4 8 -0.000000095 0.000001197 0.000000490 5 7 0.000000109 -0.000000814 0.000002574 6 7 0.000000057 -0.000000592 -0.000001239 7 7 -0.000000080 0.000000445 0.000003096 8 7 0.000000226 -0.000000687 0.000004294 9 7 -0.000000292 0.000001621 0.000000010 10 6 -0.000000051 0.000000128 0.000000184 11 6 0.000000017 -0.000000228 -0.000001390 12 6 0.000000229 -0.000001137 0.000001139 13 6 -0.000000135 0.000000491 -0.000000059 14 6 -0.000000146 0.000000950 -0.000002529 15 6 0.000000185 -0.000000699 -0.000001420 16 6 0.000000105 -0.000000517 -0.000000199 17 6 -0.000000231 0.000001805 0.000000386 18 6 -0.000000012 -0.000001082 -0.000001420 19 6 -0.000000005 -0.000000187 -0.000000172 20 6 -0.000000310 0.000002134 0.000000345 21 6 0.000000199 -0.000001332 0.000003060 22 6 0.000000344 -0.000002569 -0.000001458 23 6 -0.000000112 0.000001173 0.000000049 24 6 0.000000124 -0.000000553 -0.000001013 25 6 -0.000000129 0.000000511 0.000004180 26 6 0.000000230 -0.000001308 -0.000001379 27 6 -0.000000128 0.000000742 -0.000000525 28 6 0.000000000 -0.000000794 -0.000001015 29 6 -0.000000187 0.000001298 -0.000000205 30 6 -0.000000083 0.000000611 -0.000000506 31 6 -0.000000048 0.000001164 -0.000000451 32 1 0.000000194 -0.000001186 -0.000001699 33 1 0.000000176 -0.000001176 0.000001258 34 1 0.000000276 -0.000001999 0.000000756 35 1 -0.000000244 0.000001690 -0.000002118 36 1 -0.000000157 0.000001327 -0.000002408 37 1 -0.000000084 0.000000548 -0.000003455 38 1 -0.000000161 0.000001403 0.000001446 39 1 -0.000000368 0.000002552 0.000000506 40 1 0.000000129 -0.000000995 -0.000000350 41 1 -0.000000446 0.000003201 0.000000506 42 1 0.000000328 -0.000002227 0.000002701 43 1 0.000000453 -0.000003310 -0.000001664 44 1 -0.000000135 0.000001235 0.000004959 45 1 0.000000295 -0.000002275 -0.000001804 46 1 -0.000000188 0.000001289 -0.000000244 47 1 0.000000185 -0.000001269 -0.000001344 48 1 -0.000000308 0.000002326 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004959 RMS 0.000001366 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 0.000000067 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 162 163 211 239 DE= 1.68D-11 DEPred=-1.62D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00277 0.00310 0.00466 0.00534 Eigenvalues --- 0.00642 0.01011 0.01156 0.01519 0.01733 Eigenvalues --- 0.01767 0.01803 0.01885 0.02054 0.02099 Eigenvalues --- 0.02134 0.02152 0.02183 0.02193 0.02198 Eigenvalues --- 0.02213 0.02219 0.02236 0.02262 0.02276 Eigenvalues --- 0.02282 0.02322 0.02340 0.02403 0.02496 Eigenvalues --- 0.02538 0.02781 0.02873 0.03934 0.04443 Eigenvalues --- 0.04989 0.05282 0.05581 0.05612 0.05643 Eigenvalues --- 0.05680 0.05875 0.06526 0.06832 0.07223 Eigenvalues --- 0.08116 0.08256 0.08609 0.09274 0.12460 Eigenvalues --- 0.13278 0.14588 0.14940 0.15500 0.15601 Eigenvalues --- 0.15904 0.15956 0.15991 0.16004 0.16022 Eigenvalues --- 0.16046 0.16060 0.16136 0.16410 0.16555 Eigenvalues --- 0.17523 0.19640 0.20761 0.21522 0.21846 Eigenvalues --- 0.22218 0.22713 0.22808 0.23205 0.23777 Eigenvalues --- 0.24220 0.24371 0.24477 0.24977 0.25096 Eigenvalues --- 0.25248 0.25510 0.25942 0.26721 0.27399 Eigenvalues --- 0.28332 0.29712 0.29941 0.31810 0.32376 Eigenvalues --- 0.32749 0.33633 0.33781 0.34389 0.34525 Eigenvalues --- 0.34640 0.34702 0.34853 0.35017 0.35355 Eigenvalues --- 0.35490 0.35506 0.35540 0.35590 0.35664 Eigenvalues --- 0.35732 0.35792 0.36069 0.36191 0.36849 Eigenvalues --- 0.37276 0.39983 0.41866 0.42166 0.42843 Eigenvalues --- 0.43253 0.43738 0.44828 0.45956 0.46494 Eigenvalues --- 0.46669 0.47175 0.47396 0.47814 0.47877 Eigenvalues --- 0.49266 0.49773 0.50492 0.51109 0.51353 Eigenvalues --- 0.53269 0.53704 0.54997 0.55959 0.62007 Eigenvalues --- 0.64922 0.67067 1.28450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.99443753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00132700D-03 Quartic linear search produced a step of -0.68674. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06067 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 -0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 0.00000 1.98572 A37 2.11388 -0.00000 0.00000 -0.00000 0.00000 2.11389 A38 2.18355 0.00000 -0.00000 0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 -0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 -0.00000 0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 -0.00000 2.21375 A57 1.92119 -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 0.000259 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.663635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710316 2.595253 2 9 0 -3.549841 -0.978267 1.772316 3 9 0 -6.993177 -0.952008 -1.392059 4 8 0 -0.814880 0.230123 -1.271332 5 7 0 -2.110120 2.017346 0.699260 6 7 0 1.553254 -1.056713 0.251087 7 7 0 -1.842835 2.724447 -0.423156 8 7 0 -3.649946 3.570788 0.627779 9 7 0 8.624552 1.003981 -1.667034 10 6 0 -1.512284 -0.225091 -0.138758 11 6 0 -0.879971 -1.585513 0.283925 12 6 0 -1.358439 0.815103 0.998573 13 6 0 -2.998291 -0.432517 -0.467529 14 6 0 -0.816993 -2.562776 -0.894354 15 6 0 0.486862 -1.414893 0.895934 16 6 0 -3.943201 -0.794329 0.490841 17 6 0 -3.470590 -0.256765 -1.768121 18 6 0 2.655287 -0.987985 1.077172 19 6 0 -5.286950 -0.974764 0.214088 20 6 0 -4.810327 -0.427848 -2.099021 21 6 0 -3.193799 2.528145 1.301914 22 6 0 2.412470 -1.306124 2.384751 23 6 0 -5.696811 -0.783864 -1.096160 24 6 0 3.949637 -0.574730 0.501317 25 6 0 -2.793068 3.643556 -0.419520 26 6 0 5.148114 -0.723102 1.210048 27 6 0 3.983995 -0.018796 -0.783159 28 6 0 6.352230 -0.316799 0.657996 29 6 0 5.183034 0.388975 -1.346173 30 6 0 6.372928 0.242749 -0.624804 31 6 0 7.618205 0.663574 -1.201735 32 1 0 -1.533996 -2.002960 1.054628 33 1 0 -0.303036 1.077069 1.095230 34 1 0 -1.721747 0.427225 1.949173 35 1 0 -0.154812 -2.176413 -1.669813 36 1 0 -1.811689 -2.712797 -1.320768 37 1 0 -0.436237 -3.529547 -0.556765 38 1 0 -1.005262 1.178585 -1.369871 39 1 0 -2.756044 0.015008 -2.535247 40 1 0 -5.984594 -1.252111 0.993826 41 1 0 -5.164887 -0.289023 -3.112980 42 1 0 -3.601870 2.117688 2.214145 43 1 0 3.096822 -1.312766 3.220013 44 1 0 -2.862588 4.390574 -1.196849 45 1 0 5.149720 -1.170873 2.197686 46 1 0 3.056710 0.090656 -1.332920 47 1 0 7.276203 -0.436296 1.212129 48 1 0 5.202005 0.821208 -2.340184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603182 4.266615 6.291531 0.000000 5 N 5.071049 3.492555 6.085633 2.958892 0.000000 6 N 2.560267 5.325586 8.703584 3.095443 4.803228 7 N 5.961670 4.630773 6.401650 2.828029 1.353237 8 N 7.154701 4.691896 5.976004 4.775381 2.188460 9 N 9.349834 12.805244 15.742140 9.479363 11.038996 10 C 3.851526 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370365 2.391567 3.829668 12 C 3.661398 2.935489 6.370877 2.406269 1.449137 13 C 5.012191 2.370433 4.133248 2.419189 2.855183 14 C 3.922270 4.134036 6.402151 2.818227 5.018894 15 C 1.745966 4.153752 7.835826 3.016232 4.308510 16 C 5.231398 1.353050 3.587831 3.733784 3.362906 17 C 6.247529 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243951 9.959481 4.363636 5.646586 19 C 6.538400 2.333588 2.343382 4.863911 4.390941 20 C 7.394972 4.108410 2.353587 4.132988 4.593525 21 C 5.937412 3.555695 5.814140 4.190675 1.341071 22 C 1.716224 6.002642 10.141789 5.113002 5.860047 23 C 7.493169 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617115 11.111813 5.146911 6.593837 25 C 7.096610 5.170889 6.301266 4.036129 2.088695 26 C 4.708263 8.719843 12.419110 6.528643 7.775147 27 C 4.968186 8.013096 11.033583 4.830059 6.594063 28 C 6.082093 9.986503 13.516882 7.442371 8.778456 29 C 6.286816 9.373229 12.249916 6.000483 7.747611 30 C 6.761083 10.280972 13.441312 7.216837 8.767236 31 C 8.192488 11.673297 14.701661 8.444504 10.004338 32 H 2.777005 2.372488 6.073997 3.303616 4.076894 33 H 3.338424 3.901870 7.420361 2.565135 2.075203 34 H 3.336905 2.312707 6.391721 3.351554 2.059514 35 H 4.386457 4.980966 6.952665 2.527032 5.198398 36 H 4.789860 3.949295 5.472959 3.107547 5.152069 37 H 3.830233 4.650610 7.094709 3.845660 5.928533 38 H 5.213113 4.582600 6.355709 0.972386 2.491090 39 H 6.453392 4.491303 4.493917 2.326343 3.858576 40 H 6.945154 2.570809 2.607633 5.835573 5.078156 41 H 8.347628 5.191295 2.596876 4.752235 5.402232 42 H 5.814300 3.127756 5.824835 4.845490 2.128442 43 H 2.453391 6.810715 11.099975 6.152568 6.675034 44 H 8.044161 6.173549 6.755965 4.637673 3.129481 45 H 4.442692 8.712083 12.664285 7.040833 8.069404 46 H 4.894769 7.377777 10.104003 3.874591 5.876906 47 H 6.784172 10.854066 14.514233 8.489836 9.715268 48 H 7.107574 9.835932 12.359842 6.139604 8.008504 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973446 2.255306 0.000000 9 N 7.611105 10.680516 12.748254 0.000000 10 C 3.200172 2.981597 4.423333 10.324810 0.000000 11 C 2.490238 4.472452 5.863313 10.042294 1.558599 12 C 3.541241 2.429310 3.603095 10.334469 1.548933 13 C 4.650010 3.362063 4.201286 11.772546 1.536012 14 C 3.032875 5.406395 6.925542 10.122330 2.553258 15 C 1.296654 4.929668 6.483988 8.868019 2.546135 16 C 5.507934 4.198656 4.377100 12.877840 2.574836 17 C 5.473219 3.653238 4.519145 12.161092 2.547703 18 C 1.378992 6.022146 7.793608 6.865182 4.407851 19 C 6.840794 5.094327 4.849017 14.176881 3.864532 20 C 6.812756 4.642359 4.977049 13.517867 3.841982 21 C 6.040692 2.199888 1.322737 12.280520 3.533177 22 C 2.313651 6.499036 7.976472 7.768109 4.789617 23 C 7.379225 5.254933 5.111225 14.443813 4.328870 24 C 2.457148 6.729929 8.657654 5.389704 5.510401 25 C 6.436828 1.322013 1.355127 11.784978 4.084808 26 C 3.735494 7.964064 9.807262 4.831774 6.813824 27 C 2.838211 6.450343 8.552947 4.833434 5.537770 28 C 4.872701 8.807789 10.731158 3.509084 7.905302 29 C 4.220966 7.461181 9.593849 3.510732 6.830974 30 C 5.068041 8.584768 10.634980 2.595290 7.914018 31 C 6.469445 9.714148 11.780078 1.159790 9.235014 32 H 3.327487 4.962621 5.977133 10.938247 2.141369 33 H 2.951510 2.718517 4.199876 9.345441 2.163476 34 H 3.976330 3.304518 3.917400 10.975222 2.197464 35 H 2.803761 5.331229 7.108109 9.337674 2.827458 36 H 4.066470 5.510925 6.830773 11.083748 2.770464 37 H 3.274997 6.411616 7.883263 10.192325 3.500292 38 H 3.764315 1.996869 4.087492 9.635981 1.934687 39 H 5.242355 3.554706 4.842248 11.456432 2.710672 40 H 7.576872 5.913969 5.370748 15.019897 4.726423 41 H 7.552463 5.229931 5.584484 13.925202 4.710794 42 H 6.364411 3.227649 2.151829 12.875920 3.923154 43 H 3.355993 7.346562 8.722824 7.733456 5.805880 44 H 7.160246 2.101066 2.149709 11.985178 4.924148 45 H 4.091070 8.422479 10.118403 5.633872 7.122905 46 H 2.466965 5.636495 7.806081 5.652138 4.733015 47 H 5.836152 9.788836 11.652421 3.490275 8.894212 48 H 4.853314 7.545004 9.732730 3.492902 7.143017 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170515 3.086917 1.393641 3.849590 4.491621 17 C 3.561990 3.642071 1.394810 3.622532 4.909163 18 C 3.672101 4.400830 5.887070 4.292274 2.217468 19 C 4.449647 4.387737 2.448794 4.871441 5.830569 20 C 4.739865 4.801619 2.438290 4.685708 6.164757 21 C 4.828280 2.528849 3.454659 6.032436 5.409218 22 C 3.915571 4.543220 6.178595 4.770863 2.436467 23 C 5.074370 5.076030 2.792961 5.197873 6.527209 24 C 4.939033 5.509498 7.016594 5.349859 3.585025 25 C 5.612302 3.474089 4.081518 6.530612 6.170597 26 C 6.159485 6.689247 8.322417 6.587519 4.722764 27 C 5.220290 5.693115 7.001650 5.434490 4.122909 28 C 7.352162 7.800744 9.418728 7.671503 5.972014 29 C 6.581477 6.962061 8.269277 6.702037 5.507723 30 C 7.534777 7.920668 9.396833 7.722603 6.301284 31 C 8.915412 9.243618 10.698153 9.036393 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621742 34 H 2.744587 1.089074 2.865166 4.224256 3.062787 35 H 2.166128 4.185471 3.545706 1.090457 2.752221 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776155 3.753190 39 H 3.745537 3.883469 2.129417 3.619036 4.932957 40 H 5.164523 5.067022 3.424223 5.655720 6.474244 41 H 5.619640 5.710779 3.422446 5.384833 7.020060 42 H 4.984796 2.864844 3.749564 6.270970 5.561883 43 H 4.950746 5.414053 7.177967 5.814507 3.496235 44 H 6.468159 4.457167 4.879808 7.254312 7.021539 45 H 6.339683 6.909277 8.604570 6.862927 4.847303 46 H 4.573968 5.045218 6.138864 4.715784 3.720025 47 H 8.288874 8.727465 10.410884 8.628963 6.866788 48 H 7.047601 7.361166 8.504324 7.054794 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154209 6.828286 4.223152 4.787214 22 C 6.651570 7.277218 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895898 7.766030 1.475713 9.249706 9.138944 25 C 4.674011 4.182136 7.305877 5.286755 4.844212 26 C 9.119996 9.130663 2.510379 10.485505 10.497983 27 C 8.066285 7.523139 2.483068 9.373302 8.901624 28 C 10.307854 10.118173 3.780686 11.666210 11.498528 29 C 9.384188 8.687936 3.762728 10.673085 10.054911 30 C 10.427977 9.922275 4.269927 11.753247 11.299921 31 C 11.775245 11.141328 5.705403 13.085554 12.508587 32 H 2.753709 3.842852 4.310542 3.981000 4.812569 33 H 4.137417 4.473399 3.607831 5.461303 5.725704 34 H 2.924686 4.164682 4.682054 4.205564 5.163173 35 H 4.574983 3.832636 4.105478 5.597488 4.991544 36 H 3.392018 2.997361 5.355275 4.177796 3.849480 37 H 4.569211 4.624477 4.322824 5.536294 5.579584 38 H 3.998264 2.880394 4.907308 5.047641 4.194139 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400902 4.638288 7.077424 4.050060 5.152041 43 H 7.568294 8.314296 2.211832 8.912770 9.570695 44 H 5.558709 4.721629 8.034116 6.054348 5.274921 45 H 9.259390 9.532731 2.740656 10.625309 10.872733 46 H 7.287527 6.551011 2.670796 8.552486 7.921239 47 H 11.248265 11.153819 4.655689 12.614232 12.531879 48 H 9.708730 8.758036 4.630040 10.943856 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794292 8.840245 0.000000 24 C 7.829270 2.538728 9.780063 0.000000 25 C 2.089991 7.711089 5.337753 8.006619 0.000000 26 C 8.953578 3.033742 11.087591 1.400236 9.207907 27 C 7.896529 3.763317 9.716033 1.400044 7.711915 28 C 9.981734 4.413859 12.185015 2.421473 10.024067 29 C 9.042110 4.946633 10.945734 2.421408 8.664247 30 C 10.022851 5.209765 12.122488 2.794416 9.778707 31 C 11.253636 6.621350 13.393875 4.229915 10.857567 32 H 4.831875 4.222487 4.841603 5.693524 5.970051 33 H 3.241120 3.836201 6.112125 4.600695 3.883502 34 H 2.645704 4.503995 5.151886 5.938416 4.135604 35 H 6.340305 4.877277 5.742998 4.911792 6.511195 36 H 6.021309 5.792505 4.343433 6.409695 6.494503 37 H 6.910461 4.659534 5.958470 5.393178 7.551616 38 H 3.708024 5.652597 5.092814 5.579111 3.189906 39 H 4.607742 7.257087 3.370056 7.384759 4.200479 40 H 4.708906 8.511655 2.161045 9.969471 6.012565 41 H 5.595794 9.416787 2.143682 9.809144 5.324042 42 H 1.080353 6.922708 4.875029 8.198058 3.149385 43 H 7.616011 1.079835 9.810050 2.943347 8.514818 44 H 3.134033 8.550232 5.900659 8.599094 1.080329 45 H 9.170576 2.746966 11.342241 2.161771 9.649683 46 H 7.207814 4.023322 8.800283 2.145806 6.904876 47 H 10.881954 5.078143 13.181354 3.404476 10.986250 48 H 9.309567 5.884901 11.086390 3.404585 8.693434 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074219 7.523542 8.389466 33 H 5.741849 4.807067 6.813706 6.044078 6.944285 34 H 7.004608 6.341929 8.210347 7.650932 8.496066 35 H 6.206991 4.750915 7.156707 5.931152 7.039587 36 H 7.668296 6.413783 8.735323 7.651652 8.729694 37 H 6.494823 5.649343 7.607935 6.895954 7.784573 38 H 6.938042 5.164362 7.776960 6.238514 7.474530 39 H 8.777685 6.964128 9.657512 8.036336 9.329512 40 H 11.147367 10.200564 12.376785 11.527561 12.552407 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254217 8.431711 10.364962 9.635292 10.539053 43 H 2.931801 4.299630 4.260699 5.300778 5.285367 44 H 9.803784 8.154102 10.512501 8.987053 10.140337 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257910 3.317151 0.000000 34 H 9.859959 2.596394 1.778836 0.000000 35 H 8.288813 3.058564 4.272303 4.725598 0.000000 36 H 10.016833 2.494691 4.740903 4.534351 1.776170 37 H 9.103422 2.476314 4.895686 4.856780 1.774556 38 H 8.640469 4.034846 2.565180 3.477635 3.474081 39 H 10.479692 4.295672 4.508390 4.620575 3.509660 40 H 13.911380 4.513900 6.141292 4.680249 6.475775 41 H 12.960237 5.787046 6.573647 6.163896 5.544891 42 H 11.818324 4.753980 3.635543 2.542192 6.738446 43 H 6.625759 5.158462 4.667445 5.278371 5.935437 44 H 11.123740 6.907357 4.773286 5.187207 7.119063 45 H 4.584178 6.831618 6.000099 7.059230 6.641289 46 H 4.599205 5.581952 4.261081 5.806812 3.945501 47 H 2.674588 8.949796 7.729734 9.069289 8.158038 48 H 2.675619 8.054463 6.494074 8.154271 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811594 0.000000 39 H 3.131723 4.675444 2.403590 0.000000 40 H 4.990399 6.194781 6.024043 4.948079 0.000000 41 H 4.508951 6.276573 4.742865 2.495743 4.297129 42 H 6.247715 7.042049 4.524319 5.262453 4.303731 43 H 6.831709 5.626782 6.640855 8.315169 9.350492 44 H 7.181756 8.308141 3.714360 4.576924 6.810718 45 H 7.950991 6.659824 7.492077 9.290214 11.199501 46 H 5.617900 5.090085 4.205303 5.936280 9.431965 47 H 9.705040 8.495818 8.823674 10.718791 13.287662 48 H 7.919615 7.341623 6.292805 8.001160 11.855559 41 42 43 44 45 41 H 0.000000 42 H 6.050912 0.000000 43 H 10.459956 7.592909 0.000000 44 H 5.556146 4.165025 9.356887 0.000000 45 H 11.634945 9.349077 2.297754 10.327131 0.000000 46 H 8.420654 7.811993 4.764493 7.317507 4.293871 47 H 13.172280 11.218705 4.718794 11.484639 2.456187 48 H 10.454773 9.996549 6.316757 8.892989 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628124 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622403369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200962840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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= -0.000002 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1143. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000381 -0.000002759 -0.000001882 2 9 0.000000217 -0.000001796 -0.000000479 3 9 -0.000000203 0.000001433 0.000000087 4 8 -0.000000207 0.000001256 0.000000398 5 7 0.000000085 -0.000000649 0.000002483 6 7 -0.000000100 -0.000000111 -0.000001213 7 7 -0.000000022 0.000000296 0.000003346 8 7 -0.000000093 -0.000000542 0.000004273 9 7 -0.000000185 0.000001631 -0.000000115 10 6 -0.000000015 0.000000074 0.000000109 11 6 0.000000045 -0.000000267 -0.000001340 12 6 0.000000064 -0.000000907 0.000001114 13 6 -0.000000125 0.000000453 0.000000050 14 6 -0.000000125 0.000000827 -0.000002412 15 6 0.000000058 -0.000001048 -0.000001371 16 6 0.000000094 -0.000000483 -0.000000188 17 6 -0.000000183 0.000001805 0.000000404 18 6 0.000000190 -0.000001190 -0.000001228 19 6 0.000000147 -0.000000215 -0.000000070 20 6 -0.000000265 0.000002174 0.000000277 21 6 0.000000484 -0.000001538 0.000003016 22 6 0.000000326 -0.000002495 -0.000001502 23 6 -0.000000222 0.000001136 0.000000078 24 6 0.000000086 -0.000000542 -0.000001055 25 6 -0.000000008 0.000000471 0.000004143 26 6 0.000000269 -0.000001341 -0.000001317 27 6 -0.000000083 0.000000851 -0.000000596 28 6 0.000000112 -0.000000776 -0.000001139 29 6 -0.000000171 0.000001359 -0.000000174 30 6 -0.000000067 0.000000588 -0.000000594 31 6 -0.000000264 0.000001112 -0.000000201 32 1 0.000000158 -0.000001029 -0.000001788 33 1 0.000000130 -0.000001158 0.000001237 34 1 0.000000305 -0.000001988 0.000000724 35 1 -0.000000243 0.000001677 -0.000002103 36 1 -0.000000189 0.000001342 -0.000002423 37 1 -0.000000112 0.000000551 -0.000003448 38 1 -0.000000186 0.000001371 0.000001435 39 1 -0.000000339 0.000002589 0.000000487 40 1 0.000000117 -0.000001006 -0.000000359 41 1 -0.000000446 0.000003188 0.000000494 42 1 0.000000320 -0.000002215 0.000002736 43 1 0.000000466 -0.000003355 -0.000001680 44 1 -0.000000136 0.000001233 0.000004974 45 1 0.000000296 -0.000002366 -0.000001842 46 1 -0.000000189 0.000001364 -0.000000203 47 1 0.000000164 -0.000001380 -0.000001388 48 1 -0.000000339 0.000002378 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004974 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000097 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 144 162 163 211 240 DE= -3.82D-11 DEPred=-3.66D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00273 0.00275 0.00459 0.00520 0.00577 Eigenvalues --- 0.00660 0.01018 0.01163 0.01521 0.01752 Eigenvalues --- 0.01780 0.01856 0.01897 0.02076 0.02102 Eigenvalues --- 0.02136 0.02151 0.02181 0.02194 0.02198 Eigenvalues --- 0.02213 0.02219 0.02236 0.02264 0.02276 Eigenvalues --- 0.02283 0.02317 0.02371 0.02473 0.02505 Eigenvalues --- 0.02536 0.02779 0.03020 0.03940 0.04579 Eigenvalues --- 0.05002 0.05304 0.05582 0.05606 0.05655 Eigenvalues --- 0.05693 0.05891 0.06532 0.06846 0.07291 Eigenvalues --- 0.08130 0.08259 0.08577 0.09276 0.12480 Eigenvalues --- 0.13303 0.14540 0.14928 0.15512 0.15630 Eigenvalues --- 0.15915 0.15972 0.15992 0.16004 0.16026 Eigenvalues --- 0.16050 0.16062 0.16144 0.16467 0.16628 Eigenvalues --- 0.17568 0.19588 0.20232 0.21714 0.21897 Eigenvalues --- 0.22238 0.22666 0.22883 0.23203 0.23787 Eigenvalues --- 0.24239 0.24295 0.24474 0.24979 0.25130 Eigenvalues --- 0.25285 0.25511 0.25971 0.26668 0.27412 Eigenvalues --- 0.28368 0.29811 0.29862 0.31815 0.32416 Eigenvalues --- 0.32748 0.33484 0.33775 0.34411 0.34523 Eigenvalues --- 0.34633 0.34712 0.34836 0.35119 0.35371 Eigenvalues --- 0.35492 0.35520 0.35567 0.35619 0.35662 Eigenvalues --- 0.35749 0.35779 0.36083 0.36186 0.36971 Eigenvalues --- 0.37237 0.39993 0.41911 0.42188 0.42916 Eigenvalues --- 0.43183 0.43751 0.44781 0.45929 0.46444 Eigenvalues --- 0.46682 0.47135 0.47379 0.47779 0.47890 Eigenvalues --- 0.49048 0.49837 0.50288 0.51158 0.51369 Eigenvalues --- 0.53255 0.53675 0.54997 0.56022 0.62002 Eigenvalues --- 0.64892 0.67410 1.28498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.23944610D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72890468D-03 Quartic linear search produced a step of -0.23944. Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 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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=-1.719937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710292 2.595259 2 9 0 -3.549843 -0.978258 1.772318 3 9 0 -6.993174 -0.952028 -1.392063 4 8 0 -0.814882 0.230132 -1.271329 5 7 0 -2.110134 2.017351 0.699259 6 7 0 1.553258 -1.056708 0.251088 7 7 0 -1.842854 2.724450 -0.423159 8 7 0 -3.649964 3.570789 0.627778 9 7 0 8.624564 1.003957 -1.667036 10 6 0 -1.512287 -0.225083 -0.138756 11 6 0 -0.879967 -1.585503 0.283927 12 6 0 -1.358447 0.815112 0.998575 13 6 0 -2.998292 -0.432517 -0.467529 14 6 0 -0.816984 -2.562765 -0.894353 15 6 0 0.486865 -1.414879 0.895938 16 6 0 -3.943202 -0.794328 0.490841 17 6 0 -3.470589 -0.256774 -1.768123 18 6 0 2.655291 -0.987979 1.077174 19 6 0 -5.286950 -0.974769 0.214087 20 6 0 -4.810325 -0.427865 -2.099024 21 6 0 -3.193813 2.528149 1.301914 22 6 0 2.412473 -1.306109 2.384754 23 6 0 -5.696810 -0.783878 -1.096162 24 6 0 3.949642 -0.574732 0.501317 25 6 0 -2.793090 3.643556 -0.419524 26 6 0 5.148122 -0.723136 1.210036 27 6 0 3.983999 -0.018773 -0.783148 28 6 0 6.352240 -0.316838 0.657983 29 6 0 5.183039 0.388994 -1.346162 30 6 0 6.372936 0.242736 -0.624805 31 6 0 7.618216 0.663555 -1.201737 32 1 0 -1.533991 -2.002955 1.054629 33 1 0 -0.303045 1.077083 1.095232 34 1 0 -1.721754 0.427234 1.949175 35 1 0 -0.154809 -2.176395 -1.669813 36 1 0 -1.811680 -2.712793 -1.320764 37 1 0 -0.436219 -3.529533 -0.556765 38 1 0 -1.005273 1.178592 -1.369871 39 1 0 -2.756043 0.014997 -2.535248 40 1 0 -5.984595 -1.252114 0.993826 41 1 0 -5.164883 -0.289047 -3.112984 42 1 0 -3.601881 2.117693 2.214148 43 1 0 3.096825 -1.312747 3.220016 44 1 0 -2.862614 4.390572 -1.196855 45 1 0 5.149729 -1.170929 2.197665 46 1 0 3.056711 0.090703 -1.332900 47 1 0 7.276216 -0.436361 1.212107 48 1 0 5.202009 0.821248 -2.340164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603179 4.266615 6.291532 0.000000 5 N 5.071046 3.492548 6.085633 2.958892 0.000000 6 N 2.560267 5.325592 8.703585 3.095448 4.803241 7 N 5.961668 4.630765 6.401645 2.828027 1.353237 8 N 7.154697 4.691889 5.976009 4.775383 2.188460 9 N 9.349833 12.805254 15.742148 9.479374 11.039024 10 C 3.851523 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116455 6.370364 2.391566 3.829669 12 C 3.661395 2.935485 6.370878 2.406268 1.449137 13 C 5.012189 2.370433 4.133248 2.419189 2.855183 14 C 3.922273 4.134043 6.402149 2.818224 5.018893 15 C 1.745966 4.153756 7.835825 3.016231 4.308513 16 C 5.231398 1.353050 3.587831 3.733784 3.362902 17 C 6.247525 3.614075 3.610181 2.745298 3.620836 18 C 2.535068 6.243958 9.959483 4.363641 5.646601 19 C 6.538399 2.333588 2.343382 4.863911 4.390937 20 C 7.394969 4.108410 2.353587 4.132989 4.593528 21 C 5.937408 3.555689 5.814146 4.190677 1.341070 22 C 1.716224 6.002647 10.141791 5.113003 5.860055 23 C 7.493168 3.588235 1.340296 4.989200 4.892307 24 C 3.982659 7.617123 11.111817 5.146919 6.593857 25 C 7.096606 5.170881 6.301264 4.036129 2.088695 26 C 4.708263 8.719854 12.419114 6.528653 7.775181 27 C 4.968184 8.013101 11.033588 4.830066 6.594071 28 C 6.082093 9.986514 13.516887 7.442383 8.778491 29 C 6.286814 9.373235 12.249923 6.000492 7.747623 30 C 6.761082 10.280981 13.441319 7.216848 8.767262 31 C 8.192487 11.673307 14.701668 8.444516 10.004365 32 H 2.777006 2.372497 6.073996 3.303616 4.076896 33 H 3.338420 3.901868 7.420361 2.565134 2.075203 34 H 3.336902 2.312704 6.391722 3.351553 2.059514 35 H 4.386462 4.980969 6.952659 2.527026 5.198394 36 H 4.789861 3.949301 5.472957 3.107549 5.152070 37 H 3.830237 4.650622 7.094710 3.845656 5.928533 38 H 5.213112 4.582597 6.355705 0.972386 2.491090 39 H 6.453388 4.491303 4.493917 2.326344 3.858582 40 H 6.945155 2.570809 2.607633 5.835572 5.078151 41 H 8.347624 5.191295 2.596876 4.752236 5.402236 42 H 5.814295 3.127752 5.824845 4.845492 2.128442 43 H 2.453392 6.810720 11.099976 6.152569 6.675041 44 H 8.044158 6.173541 6.755961 4.637673 3.129482 45 H 4.442694 8.712095 12.664287 7.040843 8.069445 46 H 4.894767 7.377779 10.104009 3.874593 5.876898 47 H 6.784173 10.854080 14.514238 8.489849 9.715311 48 H 7.107571 9.835937 12.359851 6.139610 8.008507 6 7 8 9 10 6 N 0.000000 7 N 5.126923 0.000000 8 N 6.973459 2.255306 0.000000 9 N 7.611105 10.680551 12.748288 0.000000 10 C 3.200178 2.981595 4.423334 10.324821 0.000000 11 C 2.490238 4.472451 5.863315 10.042294 1.558599 12 C 3.541253 2.429310 3.603095 10.334489 1.548933 13 C 4.650014 3.362059 4.201288 11.772556 1.536012 14 C 3.032868 5.406392 6.925542 10.122321 2.553258 15 C 1.296654 4.929670 6.483991 8.868019 2.546136 16 C 5.507939 4.198649 4.377097 12.877849 2.574836 17 C 5.473220 3.653238 4.519154 12.161101 2.547703 18 C 1.378992 6.022162 7.793624 6.865182 4.407856 19 C 6.840798 5.094320 4.849016 14.176890 3.864532 20 C 6.812756 4.642358 4.977058 13.517876 3.841982 21 C 6.040704 2.199887 1.322737 12.280548 3.533178 22 C 2.313651 6.499045 7.976481 7.768107 4.789619 23 C 7.379227 5.254928 5.111229 14.443822 4.328870 24 C 2.457148 6.729953 8.657676 5.389704 5.510410 25 C 6.436842 1.322013 1.355127 11.785016 4.084808 26 C 3.735492 7.964102 9.807300 4.831774 6.813834 27 C 2.838214 6.450355 8.552956 4.833434 5.537775 28 C 4.872700 8.807830 10.731200 3.509084 7.905314 29 C 4.220969 7.461197 9.593863 3.510731 6.830981 30 C 5.068042 8.584799 10.635010 2.595290 7.914028 31 C 6.469445 9.714181 11.780111 1.159790 9.235025 32 H 3.327487 4.962622 5.977137 10.938246 2.141370 33 H 2.951525 2.718518 4.199875 9.345463 2.163476 34 H 3.976340 3.304518 3.917400 10.975240 2.197464 35 H 2.803757 5.331221 7.108105 9.337667 2.827454 36 H 4.066466 5.510924 6.830777 11.083741 2.770466 37 H 3.274982 6.411612 7.883265 10.192302 3.500291 38 H 3.764327 1.996868 4.087493 9.636004 1.934687 39 H 5.242355 3.554710 4.842260 11.456441 2.710672 40 H 7.576877 5.913960 5.370743 15.019906 4.726423 41 H 7.552463 5.229932 5.584497 13.925210 4.710794 42 H 6.364423 3.227649 2.151829 12.875945 3.923157 43 H 3.355993 7.346571 8.722831 7.733453 5.805882 44 H 7.160259 2.101066 2.149709 11.985220 4.924148 45 H 4.091065 8.422524 10.118450 5.633872 7.122916 46 H 2.466971 5.636487 7.806072 5.652138 4.733016 47 H 5.836149 9.788884 11.652472 3.490275 8.894225 48 H 4.853318 7.545010 9.732733 3.492902 7.143023 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896303 3.869159 2.494555 0.000000 16 C 3.170517 3.086915 1.393641 3.849593 4.491623 17 C 3.561987 3.642073 1.394810 3.622524 4.909161 18 C 3.672101 4.400842 5.887075 4.292268 2.217468 19 C 4.449648 4.387736 2.448794 4.871444 5.830570 20 C 4.739862 4.801621 2.438290 4.685701 6.164755 21 C 4.828283 2.528849 3.454663 6.032438 5.409221 22 C 3.915571 4.543227 6.178597 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197871 6.527209 24 C 4.939033 5.509514 7.016600 5.349850 3.585025 25 C 5.612303 3.474089 4.081517 6.530610 6.170600 26 C 6.159482 6.689273 8.322424 6.587502 4.722763 27 C 5.220293 5.693121 7.001656 5.434491 4.122910 28 C 7.352159 7.800770 9.418737 7.671487 5.972013 29 C 6.581480 6.962070 8.269284 6.702036 5.507724 30 C 7.534777 7.920686 9.396841 7.722593 6.301284 31 C 8.915412 9.243637 10.698162 9.036383 7.718568 32 H 1.093615 2.824086 2.631999 2.150818 2.110658 33 H 2.842608 1.091717 3.462004 4.179841 2.621746 34 H 2.744588 1.089074 2.865166 4.224257 3.062790 35 H 2.166128 4.185469 3.545701 1.090457 2.752222 36 H 2.171153 4.246277 2.708454 1.092591 3.446978 37 H 2.164007 4.705904 4.020410 1.092515 2.726571 38 H 3.223503 2.422062 2.716987 3.776151 3.753193 39 H 3.745532 3.883473 2.129417 3.619025 4.932953 40 H 5.164526 5.067020 3.424223 5.655725 6.474246 41 H 5.619636 5.710782 3.422445 5.384825 7.020057 42 H 4.984800 2.864844 3.749570 6.270973 5.561887 43 H 4.950746 5.414059 7.177969 5.814506 3.496236 44 H 6.468159 4.457167 4.879806 7.254309 7.021542 45 H 6.339677 6.909308 8.604578 6.862904 4.847299 46 H 4.573974 5.045213 6.138868 4.715796 3.720028 47 H 8.288870 8.727496 10.410894 8.628942 6.866786 48 H 7.047606 7.361169 8.504330 7.054799 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793878 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755648 1.390561 8.132489 2.424202 0.000000 21 C 3.501182 4.154218 6.828300 4.223153 4.787223 22 C 6.651573 7.277218 1.367456 8.006415 8.546600 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895905 7.766034 1.475713 9.249712 9.138948 25 C 4.674006 4.182140 7.305893 5.286750 4.844215 26 C 9.120004 9.130668 2.510379 10.485512 10.497987 27 C 8.066290 7.523144 2.483067 9.373307 8.901630 28 C 10.307864 10.118180 3.780685 11.666218 11.498533 29 C 9.384194 8.687942 3.762728 10.673092 10.054918 30 C 10.427985 9.922282 4.269927 11.753255 11.299927 31 C 11.775254 11.141337 5.705403 13.085563 12.508594 32 H 2.753712 3.842849 4.310542 3.981002 4.812566 33 H 4.137416 4.473400 3.607847 5.461302 5.725706 34 H 2.924685 4.164684 4.682065 4.205563 5.163175 35 H 4.574982 3.832624 4.105475 5.597487 4.991534 36 H 3.392022 2.997355 5.355270 4.177799 3.849475 37 H 4.569218 4.624472 4.322810 5.536301 5.579580 38 H 3.998261 2.880393 4.907320 5.047637 4.194137 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644324 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400904 4.638298 7.077437 4.050064 5.152053 43 H 7.568297 8.314297 2.211832 8.912772 9.570695 44 H 5.558702 4.721632 8.034133 6.054341 5.274923 45 H 9.259399 9.532735 2.740655 10.625315 10.872734 46 H 7.287530 6.551016 2.670796 8.552490 7.921245 47 H 11.248275 11.153826 4.655688 12.614240 12.531884 48 H 9.708736 8.758044 4.630040 10.943863 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794297 8.840247 0.000000 24 C 7.829290 2.538728 9.780067 0.000000 25 C 2.089991 7.711099 5.337752 8.006643 0.000000 26 C 8.953612 3.033744 11.087596 1.400236 9.207948 27 C 7.896536 3.763315 9.716039 1.400044 7.711926 28 C 9.981770 4.413860 12.185021 2.421472 10.024111 29 C 9.042121 4.946630 10.945740 2.421408 8.664264 30 C 10.022876 5.209764 12.122495 2.794416 9.778740 31 C 11.253664 6.621349 13.393883 4.229915 10.857603 32 H 4.831880 4.222488 4.841602 5.693524 5.970054 33 H 3.241118 3.836210 6.112126 4.600715 3.883503 34 H 2.645704 4.504002 5.151887 5.938431 4.135604 35 H 6.340303 4.877279 5.742992 4.911787 6.511189 36 H 6.021313 5.792503 4.343431 6.409689 6.494504 37 H 6.910465 4.659527 5.958472 5.393159 7.551614 38 H 3.708025 5.652605 5.092810 5.579129 3.189905 39 H 4.607753 7.257086 3.370056 7.384763 4.200488 40 H 4.708903 8.511659 2.161045 9.969477 6.012557 41 H 5.595805 9.416786 2.143682 9.809146 5.324048 42 H 1.080353 6.922715 4.875038 8.198075 3.149385 43 H 7.616017 1.079835 9.810051 2.943346 8.514827 44 H 3.134033 8.550242 5.900655 8.599120 1.080329 45 H 9.170618 2.746971 11.342244 2.161771 9.649731 46 H 7.207804 4.023317 8.800288 2.145806 6.904867 47 H 10.881998 5.078146 13.181360 3.404476 10.986303 48 H 9.309569 5.884897 11.086398 3.404585 8.693440 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145130 8.074216 7.523544 8.389465 33 H 5.741881 4.807074 6.813738 6.044087 6.944306 34 H 7.004632 6.341934 8.210371 7.650939 8.496083 35 H 6.206977 4.750919 7.156694 5.931154 7.039580 36 H 7.668281 6.413787 8.735309 7.651655 8.729688 37 H 6.494791 5.649337 7.607903 6.895945 7.784551 38 H 6.938066 5.164374 7.776986 6.238529 7.474552 39 H 8.777688 6.964133 9.657518 8.036343 9.329519 40 H 11.147374 10.200570 12.376794 11.527568 12.552415 41 H 11.190845 9.444745 12.118790 10.519548 11.815037 42 H 9.254248 8.431716 10.364995 9.635301 10.539075 43 H 2.931805 4.299624 4.260701 5.300773 5.285365 44 H 9.803827 8.154114 10.512548 8.987071 10.140374 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257932 3.317154 0.000000 34 H 9.859976 2.596399 1.778836 0.000000 35 H 8.288807 3.058563 4.272302 4.725598 0.000000 36 H 10.016827 2.494689 4.740905 4.534353 1.776170 37 H 9.103400 2.476315 4.895686 4.856783 1.774556 38 H 8.640492 4.034847 2.565183 3.477636 3.474074 39 H 10.479700 4.295667 4.508393 4.620578 3.509643 40 H 13.911389 4.513904 6.141291 4.680247 6.475776 41 H 12.960244 5.787042 6.573649 6.163899 5.544878 42 H 11.818348 4.753987 3.635541 2.542192 6.738445 43 H 6.625756 5.158463 4.667452 5.278377 5.935439 44 H 11.123780 6.907359 4.773287 5.187207 7.119055 45 H 4.584178 6.831611 6.000138 7.059259 6.641270 46 H 4.599205 5.581958 4.261072 5.806806 3.945517 47 H 2.674588 8.949791 7.729772 9.069318 8.158021 48 H 2.675619 8.054467 6.494076 8.154273 6.175009 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811591 0.000000 39 H 3.131714 4.675432 2.403591 0.000000 40 H 4.990404 6.194792 6.024038 4.948079 0.000000 41 H 4.508943 6.276565 4.742864 2.495743 4.297129 42 H 6.247721 7.042055 4.524320 5.262464 4.303732 43 H 6.831708 5.626777 6.640862 8.315168 9.350496 44 H 7.181756 8.308138 3.714359 4.576932 6.810709 45 H 7.950968 6.659783 7.492103 9.290216 11.199508 46 H 5.617915 5.090094 4.205305 5.936285 9.431969 47 H 9.705020 8.495779 8.823704 10.718797 13.287671 48 H 7.919625 7.341622 6.292815 8.001168 11.855565 41 42 43 44 45 41 H 0.000000 42 H 6.050926 0.000000 43 H 10.459955 7.592914 0.000000 44 H 5.556152 4.165025 9.356896 0.000000 45 H 11.634944 9.349116 2.297766 10.327182 0.000000 46 H 8.420660 7.811984 4.764486 7.317499 4.293871 47 H 13.172283 11.218746 4.718799 11.484696 2.456188 48 H 10.454781 9.996550 6.316750 8.892996 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7615995240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7194554821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3473 810. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000002924 -0.000001649 2 9 0.000000260 -0.000001827 -0.000000394 3 9 -0.000000116 0.000001462 0.000000111 4 8 -0.000000228 0.000001211 0.000000326 5 7 0.000000300 -0.000000720 0.000002528 6 7 0.000000262 -0.000000057 -0.000001155 7 7 0.000000142 0.000000603 0.000002877 8 7 0.000000176 -0.000000677 0.000004262 9 7 -0.000000225 0.000001638 -0.000000085 10 6 0.000000165 0.000000050 -0.000000117 11 6 -0.000000037 -0.000000306 -0.000001436 12 6 0.000000097 -0.000001152 0.000001072 13 6 0.000000069 0.000000496 0.000000109 14 6 -0.000000143 0.000000717 -0.000002403 15 6 0.000000203 -0.000001049 -0.000001391 16 6 -0.000000118 -0.000000609 -0.000000009 17 6 -0.000000392 0.000001852 0.000000103 18 6 0.000000014 -0.000001140 -0.000001353 19 6 0.000000040 -0.000000221 -0.000000191 20 6 -0.000000295 0.000002179 0.000000379 21 6 -0.000000196 -0.000001114 0.000003048 22 6 0.000000339 -0.000002340 -0.000001680 23 6 -0.000000180 0.000001160 0.000000040 24 6 0.000000053 -0.000000526 -0.000000968 25 6 -0.000000123 0.000000262 0.000004471 26 6 0.000000093 -0.000001306 -0.000001359 27 6 -0.000000135 0.000000735 -0.000000465 28 6 0.000000071 -0.000000687 -0.000000868 29 6 -0.000000318 0.000001207 -0.000000379 30 6 -0.000000135 0.000000564 -0.000000562 31 6 0.000000010 0.000001191 -0.000000336 32 1 0.000000075 -0.000000921 -0.000001685 33 1 0.000000209 -0.000001151 0.000001195 34 1 0.000000256 -0.000001999 0.000000844 35 1 -0.000000226 0.000001682 -0.000002087 36 1 -0.000000227 0.000001366 -0.000002448 37 1 -0.000000139 0.000000547 -0.000003426 38 1 -0.000000179 0.000001408 0.000001517 39 1 -0.000000293 0.000002618 0.000000509 40 1 0.000000147 -0.000001012 -0.000000357 41 1 -0.000000421 0.000003208 0.000000535 42 1 0.000000363 -0.000002272 0.000002811 43 1 0.000000423 -0.000003343 -0.000001704 44 1 -0.000000093 0.000001180 0.000005013 45 1 0.000000290 -0.000002218 -0.000001807 46 1 -0.000000111 0.000001214 -0.000000266 47 1 0.000000192 -0.000001221 -0.000001316 48 1 -0.000000289 0.000002245 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005013 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000161 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 162 163 211 241 DE= 3.05D-11 DEPred=-1.72D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00032 0.00288 0.00351 0.00485 0.00575 Eigenvalues --- 0.00672 0.01008 0.01176 0.01522 0.01616 Eigenvalues --- 0.01792 0.01873 0.01932 0.02043 0.02099 Eigenvalues --- 0.02138 0.02153 0.02186 0.02193 0.02199 Eigenvalues --- 0.02217 0.02222 0.02243 0.02264 0.02275 Eigenvalues --- 0.02283 0.02297 0.02343 0.02428 0.02497 Eigenvalues --- 0.02552 0.02825 0.02838 0.03944 0.04422 Eigenvalues --- 0.04989 0.05305 0.05595 0.05618 0.05668 Eigenvalues --- 0.05761 0.05899 0.06538 0.07007 0.07326 Eigenvalues --- 0.08114 0.08263 0.08722 0.09279 0.12506 Eigenvalues --- 0.13311 0.14653 0.14924 0.15522 0.15625 Eigenvalues --- 0.15913 0.15967 0.15991 0.16004 0.16023 Eigenvalues --- 0.16045 0.16070 0.16148 0.16482 0.16602 Eigenvalues --- 0.17511 0.19707 0.21242 0.21827 0.22159 Eigenvalues --- 0.22215 0.22813 0.22926 0.23226 0.23788 Eigenvalues --- 0.24238 0.24468 0.24706 0.25006 0.25079 Eigenvalues --- 0.25332 0.25501 0.26008 0.26826 0.27395 Eigenvalues --- 0.28383 0.29831 0.30465 0.31819 0.32438 Eigenvalues --- 0.32743 0.33761 0.34086 0.34418 0.34535 Eigenvalues --- 0.34686 0.34746 0.34882 0.35192 0.35353 Eigenvalues --- 0.35499 0.35543 0.35587 0.35666 0.35690 Eigenvalues --- 0.35757 0.35895 0.36119 0.36247 0.37033 Eigenvalues --- 0.37370 0.39974 0.41887 0.42294 0.43076 Eigenvalues --- 0.43320 0.43875 0.44967 0.45966 0.46518 Eigenvalues --- 0.46700 0.47274 0.47561 0.47805 0.47915 Eigenvalues --- 0.49519 0.49850 0.51077 0.51337 0.51655 Eigenvalues --- 0.53314 0.53763 0.54987 0.56098 0.62365 Eigenvalues --- 0.65092 0.67436 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.33381327D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44204 0.55796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 0.00000 -0.00000 2.65661 R6 1.83754 0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 -0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 -0.75214 D7 1.36227 -0.00000 0.00000 0.00000 0.00001 1.36228 D8 3.03667 0.00000 -0.00000 -0.00000 -0.00001 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 0.00000 0.01063 D10 -1.03000 -0.00000 -0.00000 -0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 -0.00000 -0.00000 -0.00001 1.05495 D12 3.11939 -0.00000 -0.00000 -0.00000 -0.00001 3.11938 D13 1.96928 -0.00000 -0.00000 -0.00001 -0.00001 1.96927 D14 -2.22894 0.00000 -0.00000 -0.00001 -0.00001 -2.22896 D15 -0.16451 -0.00000 -0.00000 -0.00001 -0.00001 -0.16452 D16 -0.01686 -0.00000 -0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02802 -0.00000 0.00000 0.00000 0.00001 -3.02801 D19 0.11923 -0.00000 0.00000 0.00001 0.00001 0.11924 D20 -0.00610 -0.00000 -0.00000 0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00001 -3.13999 D22 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D23 -3.12655 0.00000 -0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 -0.00000 0.00000 0.00000 -0.91328 D31 1.25625 0.00000 0.00000 0.00000 0.00000 1.25625 D32 -2.98096 -0.00000 -0.00000 0.00000 0.00000 -2.98096 D33 -2.98383 -0.00000 -0.00000 0.00000 -0.00000 -2.98383 D34 -0.81430 0.00000 -0.00000 0.00000 0.00000 -0.81430 D35 1.23167 -0.00000 -0.00000 0.00000 0.00000 1.23167 D36 1.18259 -0.00000 -0.00000 0.00000 0.00000 1.18260 D37 -2.93106 0.00000 0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 -0.00000 -0.00000 0.00000 0.00000 -0.88508 D39 1.23355 0.00000 -0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 0.00000 -0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 -0.00000 -0.00000 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-0.00162 D79 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92868 -0.00000 -0.00002 -0.00001 -0.00003 -2.92871 D90 0.21462 -0.00000 -0.00002 -0.00001 -0.00003 0.21459 D91 0.22800 -0.00000 -0.00002 -0.00001 -0.00003 0.22797 D92 -2.91187 -0.00000 -0.00002 -0.00001 -0.00003 -2.91191 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.965272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710357 2.595246 2 9 0 -3.549834 -0.978257 1.772322 3 9 0 -6.993184 -0.951990 -1.392039 4 8 0 -0.814880 0.230105 -1.271342 5 7 0 -2.110101 2.017346 0.699246 6 7 0 1.553249 -1.056716 0.251088 7 7 0 -1.842814 2.724440 -0.423174 8 7 0 -3.649923 3.570793 0.627756 9 7 0 8.624537 1.004031 -1.667016 10 6 0 -1.512282 -0.225099 -0.138763 11 6 0 -0.879975 -1.585522 0.283925 12 6 0 -1.358427 0.815100 0.998562 13 6 0 -2.998291 -0.432518 -0.467527 14 6 0 -0.817005 -2.562792 -0.894349 15 6 0 0.486860 -1.414908 0.895933 16 6 0 -3.943198 -0.794322 0.490848 17 6 0 -3.470594 -0.256768 -1.768118 18 6 0 2.655284 -0.987998 1.077171 19 6 0 -5.286950 -0.974750 0.214101 20 6 0 -4.810334 -0.427845 -2.099011 21 6 0 -3.193780 2.528152 1.301896 22 6 0 2.412472 -1.306158 2.384746 23 6 0 -5.696816 -0.783853 -1.096145 24 6 0 3.949631 -0.574730 0.501320 25 6 0 -2.793045 3.643551 -0.419543 26 6 0 5.148110 -0.723109 1.210045 27 6 0 3.983985 -0.018778 -0.783149 28 6 0 6.352223 -0.316793 0.657998 29 6 0 5.183021 0.389005 -1.346159 30 6 0 6.372917 0.242774 -0.624794 31 6 0 7.618192 0.663613 -1.201721 32 1 0 -1.534001 -2.002962 1.054631 33 1 0 -0.303021 1.077060 1.095214 34 1 0 -1.721733 0.427230 1.949166 35 1 0 -0.154823 -2.176438 -1.669810 36 1 0 -1.811703 -2.712807 -1.320761 37 1 0 -0.436256 -3.529565 -0.556755 38 1 0 -1.005256 1.178568 -1.369884 39 1 0 -2.756050 0.014999 -2.535247 40 1 0 -5.984592 -1.252091 0.993844 41 1 0 -5.164897 -0.289020 -3.112969 42 1 0 -3.601852 2.117701 2.214130 43 1 0 3.096827 -1.312812 3.220005 44 1 0 -2.862562 4.390566 -1.196877 45 1 0 5.149719 -1.170895 2.197678 46 1 0 3.056699 0.090678 -1.332907 47 1 0 7.276198 -0.436295 1.212128 48 1 0 5.201990 0.821253 -2.340164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603196 4.266615 6.291530 0.000000 5 N 5.071073 3.492558 6.085632 2.958892 0.000000 6 N 2.560267 5.325576 8.703582 3.095438 4.803210 7 N 5.961694 4.630776 6.401652 2.828029 1.353237 8 N 7.154726 4.691897 5.975996 4.775378 2.188460 9 N 9.349834 12.805226 15.742136 9.479352 11.038952 10 C 3.851538 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116447 6.370364 2.391568 3.829669 12 C 3.661421 2.935490 6.370876 2.406269 1.449137 13 C 5.012198 2.370433 4.133248 2.419189 2.855184 14 C 3.922260 4.134034 6.402152 2.818227 5.018895 15 C 1.745966 4.153748 7.835825 3.016235 4.308510 16 C 5.231402 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620831 18 C 2.535068 6.243943 9.959479 4.363637 5.646576 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394976 4.108410 2.353587 4.132987 4.593523 21 C 5.937437 3.555696 5.814133 4.190673 1.341070 22 C 1.716224 6.002639 10.141789 5.113011 5.860056 23 C 7.493172 3.588235 1.340296 4.989198 4.892307 24 C 3.982660 7.617103 11.111810 5.146907 6.593814 25 C 7.096634 5.170891 6.301263 4.036126 2.088695 26 C 4.708262 8.719833 12.419108 6.528641 7.775129 27 C 4.968186 8.013081 11.033579 4.830050 6.594026 28 C 6.082093 9.986491 13.516879 7.442366 8.778430 29 C 6.286816 9.373212 12.249912 6.000472 7.747568 30 C 6.761083 10.280957 13.441309 7.216829 8.767199 31 C 8.192487 11.673281 14.701656 8.444494 10.004297 32 H 2.777002 2.372484 6.073994 3.303616 4.076894 33 H 3.338451 3.901871 7.420360 2.565136 2.075203 34 H 3.336927 2.312708 6.391720 3.351554 2.059514 35 H 4.386448 4.980965 6.952669 2.527034 5.198400 36 H 4.789851 3.949294 5.472961 3.107544 5.152069 37 H 3.830214 4.650606 7.094708 3.845661 5.928533 38 H 5.213130 4.582600 6.355709 0.972386 2.491090 39 H 6.453400 4.491303 4.493918 2.326342 3.858573 40 H 6.945154 2.570809 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402229 42 H 5.814324 3.127756 5.824826 4.845488 2.128442 43 H 2.453391 6.810713 11.099975 6.152580 6.675049 44 H 8.044185 6.173552 6.755962 4.637670 3.129481 45 H 4.442692 8.712076 12.664284 7.040834 8.069397 46 H 4.894770 7.377760 10.103999 3.874578 5.876863 47 H 6.784171 10.854055 14.514230 8.489832 9.715246 48 H 7.107574 9.835913 12.359838 6.139589 8.008453 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973429 2.255307 0.000000 9 N 7.611105 10.680467 12.748200 0.000000 10 C 3.200164 2.981597 4.423330 10.324796 0.000000 11 C 2.490239 4.472452 5.863311 10.042296 1.558599 12 C 3.541224 2.429310 3.603095 10.334436 1.548933 13 C 4.650005 3.362065 4.201281 11.772535 1.536012 14 C 3.032886 5.406396 6.925539 10.122350 2.553259 15 C 1.296654 4.929668 6.483988 8.868019 2.546136 16 C 5.507928 4.198660 4.377097 12.877827 2.574836 17 C 5.473217 3.653238 4.519136 12.161087 2.547703 18 C 1.378992 6.022136 7.793599 6.865182 4.407847 19 C 6.840789 5.094331 4.849013 14.176870 3.864532 20 C 6.812755 4.642360 4.977039 13.517864 3.841982 21 C 6.040675 2.199888 1.322737 12.280472 3.533175 22 C 2.313651 6.499046 7.976483 7.768108 4.789622 23 C 7.379222 5.254935 5.111217 14.443807 4.328870 24 C 2.457148 6.729906 8.657631 5.389704 5.510394 25 C 6.436810 1.322013 1.355127 11.784924 4.084807 26 C 3.735495 7.964045 9.807244 4.831774 6.813818 27 C 2.838211 6.450304 8.552907 4.833434 5.537757 28 C 4.872702 8.807762 10.731130 3.509085 7.905294 29 C 4.220967 7.461134 9.593801 3.510732 6.830960 30 C 5.068042 8.584728 10.634938 2.595290 7.914006 31 C 6.469446 9.714102 11.780030 1.159790 9.235001 32 H 3.327488 4.962621 5.977130 10.938248 2.141369 33 H 2.951489 2.718515 4.199877 9.345402 2.163476 34 H 3.976314 3.304517 3.917400 10.975190 2.197465 35 H 2.803772 5.331231 7.108108 9.337695 2.827459 36 H 4.066478 5.510925 6.830769 11.083767 2.770463 37 H 3.275015 6.411617 7.883260 10.192357 3.500292 38 H 3.764305 1.996869 4.087489 9.635957 1.934687 39 H 5.242355 3.554704 4.842237 11.456429 2.710672 40 H 7.576866 5.913973 5.370746 15.019884 4.726423 41 H 7.552464 5.229931 5.584472 13.925202 4.710794 42 H 6.364395 3.227649 2.151829 12.875874 3.923152 43 H 3.355993 7.346578 8.722842 7.733455 5.805887 44 H 7.160228 2.101066 2.149709 11.985120 4.924147 45 H 4.091070 8.422471 10.118397 5.633872 7.122903 46 H 2.466965 5.636448 7.806034 5.652138 4.732999 47 H 5.836152 9.788812 11.652397 3.490276 8.894205 48 H 4.853315 7.544947 9.732670 3.492902 7.143001 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086917 1.393641 3.849590 4.491619 17 C 3.561991 3.642070 1.394810 3.622535 4.909165 18 C 3.672102 4.400821 5.887068 4.292280 2.217468 19 C 4.449646 4.387737 2.448794 4.871441 5.830567 20 C 4.739866 4.801618 2.438290 4.685711 6.164758 21 C 4.828278 2.528849 3.454655 6.032434 5.409218 22 C 3.915571 4.543228 6.178597 4.770861 2.436467 23 C 5.074370 5.076029 2.792961 5.197874 6.527209 24 C 4.939034 5.509479 7.016589 5.349870 3.585025 25 C 5.612301 3.474088 4.081516 6.530611 6.170597 26 C 6.159485 6.689233 8.322412 6.587527 4.722764 27 C 5.220291 5.693085 7.001641 5.434508 4.122909 28 C 7.352163 7.800724 9.418722 7.671515 5.972015 29 C 6.581478 6.962027 8.269267 6.702057 5.507723 30 C 7.534778 7.920639 9.396824 7.722619 6.301285 31 C 8.915413 9.243586 10.698143 9.036411 7.718569 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179840 2.621742 34 H 2.744587 1.089074 2.865165 4.224256 3.062786 35 H 2.166128 4.185472 3.545709 1.090457 2.752221 36 H 2.171153 4.246275 2.708453 1.092591 3.446979 37 H 2.164008 4.705903 4.020408 1.092515 2.726576 38 H 3.223503 2.422060 2.716990 3.776155 3.753192 39 H 3.745539 3.883468 2.129417 3.619040 4.932960 40 H 5.164522 5.067022 3.424223 5.655720 6.474241 41 H 5.619641 5.710778 3.422445 5.384837 7.020062 42 H 4.984794 2.864844 3.749559 6.270967 5.561883 43 H 4.950746 5.414065 7.177971 5.814502 3.496235 44 H 6.468158 4.457166 4.879807 7.254310 7.021539 45 H 6.339683 6.909271 8.604568 6.862930 4.847302 46 H 4.573969 5.045183 6.138854 4.715806 3.720026 47 H 8.288874 8.727448 10.410878 8.628973 6.866788 48 H 7.047602 7.361127 8.504312 7.054817 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793877 0.000000 19 C 1.383767 2.782776 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501180 4.154201 6.828277 4.223148 4.787205 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674012 4.182131 7.305867 5.286755 4.844206 26 C 9.119989 9.130662 2.510379 10.485499 10.497983 27 C 8.066274 7.523135 2.483068 9.373293 8.901622 28 C 10.307846 10.118171 3.780685 11.666204 11.498527 29 C 9.384175 8.687931 3.762728 10.673075 10.054908 30 C 10.427966 9.922271 4.269927 11.753238 11.299918 31 C 11.775233 11.141324 5.705403 13.085545 12.508584 32 H 2.753705 3.842851 4.310542 3.980996 4.812568 33 H 4.137417 4.473398 3.607820 5.461303 5.725703 34 H 2.924686 4.164681 4.682043 4.205564 5.163172 35 H 4.574984 3.832641 4.105484 5.597491 4.991550 36 H 3.392018 2.997362 5.355280 4.177797 3.849483 37 H 4.569208 4.624479 4.322834 5.536291 5.579586 38 H 3.998265 2.880394 4.907305 5.047642 4.194139 39 H 3.349861 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400897 4.638279 7.077414 4.050053 5.152031 43 H 7.568294 8.314302 2.211832 8.912769 9.570699 44 H 5.558710 4.721624 8.034107 6.054348 5.274916 45 H 9.259386 9.532732 2.740655 10.625305 10.872733 46 H 7.287515 6.551007 2.670796 8.552476 7.921237 47 H 11.248257 11.153817 4.655688 12.614225 12.531878 48 H 9.708716 8.758029 4.630041 10.943845 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794285 8.840246 0.000000 24 C 7.829248 2.538728 9.780060 0.000000 25 C 2.089990 7.711100 5.337751 8.006596 0.000000 26 C 8.953561 3.033741 11.087588 1.400236 9.207889 27 C 7.896491 3.763318 9.716028 1.400044 7.711874 28 C 9.981708 4.413859 12.185012 2.421473 10.024039 29 C 9.042065 4.946633 10.945728 2.421408 8.664198 30 C 10.022813 5.209765 12.122483 2.794416 9.778665 31 C 11.253593 6.621350 13.393870 4.229915 10.857518 32 H 4.831873 4.222486 4.841600 5.693525 5.970050 33 H 3.241121 3.836212 6.112125 4.600671 3.883502 34 H 2.645704 4.504000 5.151885 5.938397 4.135604 35 H 6.340305 4.877275 5.743002 4.911803 6.511195 36 H 6.021305 5.792503 4.343434 6.409705 6.494500 37 H 6.910459 4.659529 5.958470 5.393197 7.551614 38 H 3.708021 5.652607 5.092814 5.579101 3.189903 39 H 4.607734 7.257093 3.370056 7.384760 4.200472 40 H 4.708903 8.511652 2.161045 9.969463 6.012567 41 H 5.595784 9.416791 2.143682 9.809145 5.324035 42 H 1.080353 6.922717 4.875020 8.198036 3.149385 43 H 7.616027 1.079835 9.810051 2.943347 8.514836 44 H 3.134032 8.550244 5.900657 8.599071 1.080329 45 H 9.170569 2.746965 11.342239 2.161771 9.649676 46 H 7.207770 4.023322 8.800277 2.145806 6.904828 47 H 10.881932 5.078143 13.181351 3.404476 10.986225 48 H 9.309514 5.884901 11.086384 3.404585 8.693373 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145128 8.074220 7.523543 8.389467 33 H 5.741831 4.807029 6.813682 6.044037 6.944251 34 H 7.004593 6.341900 8.210327 7.650900 8.496038 35 H 6.206998 4.750936 7.156718 5.931174 7.039605 36 H 7.668303 6.413799 8.735334 7.651670 8.729710 37 H 6.494838 5.649372 7.607955 6.895987 7.784601 38 H 6.938035 5.164342 7.776948 6.238490 7.474511 39 H 8.777685 6.964127 9.657512 8.036334 9.329510 40 H 11.147360 10.200554 12.376777 11.527550 12.552396 41 H 11.190844 9.444741 12.118788 10.519541 11.815032 42 H 9.254200 8.431675 10.364937 9.635250 10.539016 43 H 2.931800 4.299630 4.260698 5.300778 5.285366 44 H 9.803765 8.154060 10.512472 8.987001 10.140293 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257874 3.317152 0.000000 34 H 9.859928 2.596395 1.778836 0.000000 35 H 8.288833 3.058563 4.272303 4.725599 0.000000 36 H 10.016851 2.494691 4.740902 4.534352 1.776170 37 H 9.103453 2.476312 4.895686 4.856780 1.774556 38 H 8.640447 4.034845 2.565179 3.477634 3.474083 39 H 10.479690 4.295672 4.508389 4.620574 3.509667 40 H 13.911369 4.513897 6.141292 4.680249 6.475777 41 H 12.960237 5.787045 6.573645 6.163895 5.544898 42 H 11.818282 4.753979 3.635545 2.542193 6.738445 43 H 6.625758 5.158461 4.667461 5.278380 5.935433 44 H 11.123687 6.907356 4.773285 5.187206 7.119063 45 H 4.584178 6.831619 6.000092 7.059223 6.641291 46 H 4.599205 5.581953 4.261038 5.806779 3.945528 47 H 2.674588 8.949797 7.729714 9.069271 8.158047 48 H 2.675619 8.054464 6.494028 8.154235 6.175027 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131724 4.675447 2.403589 0.000000 40 H 4.990400 6.194778 6.024043 4.948079 0.000000 41 H 4.508954 6.276575 4.742865 2.495743 4.297129 42 H 6.247712 7.042046 4.524316 5.262444 4.303726 43 H 6.831705 5.626773 6.640869 8.315177 9.350489 44 H 7.181752 8.308140 3.714357 4.576916 6.810720 45 H 7.950994 6.659831 7.492075 9.290216 11.199496 46 H 5.617919 5.090119 4.205277 5.936279 9.431954 47 H 9.705049 8.495835 8.823664 10.718791 13.287654 48 H 7.919637 7.341660 6.292775 8.001156 11.855546 41 42 43 44 45 41 H 0.000000 42 H 6.050901 0.000000 43 H 10.459961 7.592924 0.000000 44 H 5.556139 4.165025 9.356906 0.000000 45 H 11.634946 9.349071 2.297752 10.327124 0.000000 46 H 8.420655 7.811952 4.764494 7.317458 4.293871 47 H 13.172281 11.218684 4.718792 11.484614 2.456188 48 H 10.454773 9.996499 6.316757 8.892924 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627501102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206060445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 -0.000000 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000002492 -0.000001750 2 9 0.000000209 -0.000001815 -0.000000412 3 9 -0.000000124 0.000001388 0.000000088 4 8 -0.000000162 0.000001213 0.000000496 5 7 0.000000217 -0.000000908 0.000002445 6 7 0.000000033 -0.000000611 -0.000001311 7 7 -0.000000232 0.000000358 0.000003342 8 7 0.000000007 -0.000000635 0.000004182 9 7 -0.000000094 0.000001535 -0.000000129 10 6 -0.000000002 0.000000187 0.000000063 11 6 0.000000047 -0.000000335 -0.000001358 12 6 0.000000166 -0.000000966 0.000001170 13 6 -0.000000154 0.000000537 0.000000037 14 6 -0.000000099 0.000000863 -0.000002443 15 6 0.000000083 -0.000000787 -0.000001426 16 6 0.000000078 -0.000000445 -0.000000217 17 6 -0.000000235 0.000001809 0.000000392 18 6 0.000000113 -0.000001166 -0.000001304 19 6 0.000000144 -0.000000251 -0.000000096 20 6 -0.000000242 0.000002142 0.000000337 21 6 0.000000392 -0.000001430 0.000003103 22 6 0.000000284 -0.000002429 -0.000001455 23 6 -0.000000271 0.000001142 0.000000011 24 6 0.000000080 -0.000000549 -0.000001031 25 6 0.000000019 0.000000656 0.000004116 26 6 0.000000268 -0.000001308 -0.000001337 27 6 -0.000000084 0.000000846 -0.000000560 28 6 0.000000102 -0.000000830 -0.000001234 29 6 -0.000000059 0.000001342 -0.000000095 30 6 0.000000072 0.000000608 -0.000000659 31 6 -0.000000560 0.000001111 -0.000000143 32 1 0.000000122 -0.000001047 -0.000001752 33 1 0.000000148 -0.000001142 0.000001275 34 1 0.000000301 -0.000002062 0.000000753 35 1 -0.000000227 0.000001711 -0.000002132 36 1 -0.000000149 0.000001334 -0.000002411 37 1 -0.000000092 0.000000571 -0.000003456 38 1 -0.000000173 0.000001367 0.000001434 39 1 -0.000000378 0.000002594 0.000000517 40 1 0.000000111 -0.000001030 -0.000000368 41 1 -0.000000449 0.000003183 0.000000503 42 1 0.000000316 -0.000002269 0.000002713 43 1 0.000000429 -0.000003288 -0.000001658 44 1 -0.000000139 0.000001255 0.000004957 45 1 0.000000307 -0.000002319 -0.000001841 46 1 -0.000000224 0.000001390 -0.000000192 47 1 0.000000154 -0.000001384 -0.000001399 48 1 -0.000000338 0.000002358 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004957 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000119 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 162 163 211 242 DE= -8.64D-12 DEPred=-4.97D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00139 0.00272 0.00392 0.00531 0.00566 Eigenvalues --- 0.00698 0.00987 0.01167 0.01522 0.01639 Eigenvalues --- 0.01788 0.01876 0.01920 0.02070 0.02099 Eigenvalues --- 0.02125 0.02153 0.02179 0.02195 0.02199 Eigenvalues --- 0.02216 0.02220 0.02233 0.02255 0.02267 Eigenvalues --- 0.02282 0.02296 0.02344 0.02450 0.02503 Eigenvalues --- 0.02547 0.02795 0.03068 0.03952 0.04264 Eigenvalues --- 0.04942 0.05309 0.05539 0.05598 0.05651 Eigenvalues --- 0.05692 0.05860 0.06478 0.06898 0.07073 Eigenvalues --- 0.07838 0.08259 0.08668 0.09277 0.12536 Eigenvalues --- 0.12857 0.14138 0.14942 0.15434 0.15602 Eigenvalues --- 0.15910 0.15928 0.15991 0.16003 0.16024 Eigenvalues --- 0.16052 0.16069 0.16122 0.16411 0.16596 Eigenvalues --- 0.17308 0.19044 0.19990 0.21671 0.21853 Eigenvalues --- 0.22112 0.22597 0.22844 0.23200 0.23795 Eigenvalues --- 0.24210 0.24327 0.24481 0.24973 0.25107 Eigenvalues --- 0.25292 0.25505 0.25967 0.26422 0.27389 Eigenvalues --- 0.28279 0.29544 0.30190 0.31792 0.32373 Eigenvalues --- 0.32825 0.33446 0.33756 0.34377 0.34528 Eigenvalues --- 0.34641 0.34720 0.34795 0.35157 0.35353 Eigenvalues --- 0.35489 0.35517 0.35584 0.35621 0.35669 Eigenvalues --- 0.35733 0.35831 0.36086 0.36182 0.36839 Eigenvalues --- 0.37288 0.40008 0.41848 0.42233 0.42924 Eigenvalues --- 0.43197 0.43809 0.44877 0.45837 0.46426 Eigenvalues --- 0.46685 0.47229 0.47505 0.47732 0.47911 Eigenvalues --- 0.49226 0.49794 0.50402 0.51218 0.51382 Eigenvalues --- 0.53293 0.53624 0.54987 0.56108 0.62294 Eigenvalues --- 0.65036 0.66957 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.69849126D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.34632 0.33701 0.31667 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.968349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710308 2.595257 2 9 0 -3.549842 -0.978271 1.772314 3 9 0 -6.993173 -0.952020 -1.392066 4 8 0 -0.814880 0.230127 -1.271329 5 7 0 -2.110126 2.017349 0.699261 6 7 0 1.553254 -1.056706 0.251090 7 7 0 -1.842838 2.724452 -0.423153 8 7 0 -3.649957 3.570786 0.627773 9 7 0 8.624558 1.003961 -1.667042 10 6 0 -1.512285 -0.225087 -0.138756 11 6 0 -0.879969 -1.585508 0.283930 12 6 0 -1.358444 0.815108 0.998576 13 6 0 -2.998291 -0.432516 -0.467529 14 6 0 -0.816992 -2.562774 -0.894347 15 6 0 0.486864 -1.414885 0.895938 16 6 0 -3.943201 -0.794333 0.490839 17 6 0 -3.470588 -0.256763 -1.768122 18 6 0 2.655289 -0.987978 1.077174 19 6 0 -5.286949 -0.974772 0.214084 20 6 0 -4.810324 -0.427850 -2.099023 21 6 0 -3.193811 2.528144 1.301909 22 6 0 2.412473 -1.306116 2.384753 23 6 0 -5.696809 -0.783872 -1.096165 24 6 0 3.949638 -0.574726 0.501318 25 6 0 -2.793075 3.643557 -0.419521 26 6 0 5.148117 -0.723116 1.210041 27 6 0 3.983995 -0.018780 -0.783153 28 6 0 6.352234 -0.316818 0.657987 29 6 0 5.183035 0.388986 -1.346169 30 6 0 6.372931 0.242742 -0.624807 31 6 0 7.618210 0.663560 -1.201741 32 1 0 -1.533994 -2.002953 1.054634 33 1 0 -0.303041 1.077075 1.095235 34 1 0 -1.721753 0.427229 1.949175 35 1 0 -0.154811 -2.176413 -1.669807 36 1 0 -1.811687 -2.712796 -1.320760 37 1 0 -0.436236 -3.529544 -0.556755 38 1 0 -1.005263 1.178589 -1.369868 39 1 0 -2.756042 0.015014 -2.535245 40 1 0 -5.984593 -1.252124 0.993820 41 1 0 -5.164883 -0.289024 -3.112983 42 1 0 -3.601885 2.117685 2.214139 43 1 0 3.096826 -1.312758 3.220014 44 1 0 -2.862593 4.390576 -1.196850 45 1 0 5.149724 -1.170898 2.197675 46 1 0 3.056709 0.090686 -1.332909 47 1 0 7.276209 -0.436330 1.212114 48 1 0 5.202005 0.821229 -2.340175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603182 4.266616 6.291531 0.000000 5 N 5.071052 3.492559 6.085635 2.958893 0.000000 6 N 2.560267 5.325586 8.703582 3.095441 4.803230 7 N 5.961671 4.630778 6.401656 2.828031 1.353237 8 N 7.154705 4.691899 5.976004 4.775380 2.188461 9 N 9.349834 12.805250 15.742141 9.479367 11.039011 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370363 2.391568 3.829668 12 C 3.661401 2.935491 6.370878 2.406269 1.449137 13 C 5.012193 2.370434 4.133248 2.419189 2.855184 14 C 3.922269 4.134030 6.402146 2.818229 5.018895 15 C 1.745966 4.153753 7.835826 3.016231 4.308511 16 C 5.231401 1.353049 3.587831 3.733784 3.362909 17 C 6.247531 3.614075 3.610181 2.745296 3.620831 18 C 2.535068 6.243954 9.959481 4.363636 5.646590 19 C 6.538403 2.333588 2.343382 4.863911 4.390944 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937417 3.555698 5.814138 4.190674 1.341070 22 C 1.716224 6.002646 10.141791 5.113002 5.860051 23 C 7.493172 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617118 11.111813 5.146912 6.593844 25 C 7.096611 5.170893 6.301270 4.036129 2.088695 26 C 4.708262 8.719848 12.419110 6.528645 7.775161 27 C 4.968186 8.013098 11.033582 4.830059 6.594064 28 C 6.082093 9.986509 13.516882 7.442374 8.778472 29 C 6.286815 9.373232 12.249916 6.000485 7.747615 30 C 6.761083 10.280977 13.441313 7.216840 8.767248 31 C 8.192487 11.673303 14.701661 8.444508 10.004352 32 H 2.777005 2.372484 6.073997 3.303616 4.076892 33 H 3.338425 3.901872 7.420361 2.565136 2.075202 34 H 3.336910 2.312709 6.391721 3.351554 2.059514 35 H 4.386455 4.980962 6.952660 2.527036 5.198401 36 H 4.789859 3.949287 5.472953 3.107549 5.152069 37 H 3.830230 4.650602 7.094703 3.845662 5.928533 38 H 5.213112 4.582601 6.355710 0.972386 2.491091 39 H 6.453394 4.491303 4.493917 2.326342 3.858573 40 H 6.945157 2.570809 2.607633 5.835572 5.078161 41 H 8.347630 5.191295 2.596876 4.752234 5.402231 42 H 5.814306 3.127757 5.824830 4.845488 2.128442 43 H 2.453392 6.810721 11.099978 6.152568 6.675039 44 H 8.044162 6.173554 6.755971 4.637673 3.129481 45 H 4.442691 8.712089 12.664285 7.040835 8.069423 46 H 4.894769 7.377777 10.104002 3.874588 5.876897 47 H 6.784172 10.854074 14.514234 8.489840 9.715289 48 H 7.107573 9.835934 12.359842 6.139604 8.008504 6 7 8 9 10 6 N 0.000000 7 N 5.126909 0.000000 8 N 6.973448 2.255307 0.000000 9 N 7.611104 10.680530 12.748274 0.000000 10 C 3.200172 2.981598 4.423332 10.324815 0.000000 11 C 2.490239 4.472453 5.863312 10.042294 1.558599 12 C 3.541244 2.429310 3.603095 10.334482 1.548933 13 C 4.650010 3.362066 4.201283 11.772549 1.536012 14 C 3.032876 5.406399 6.925540 10.122327 2.553259 15 C 1.296654 4.929668 6.483990 8.868019 2.546136 16 C 5.507934 4.198661 4.377100 12.877844 2.574836 17 C 5.473218 3.653239 4.519139 12.161094 2.547703 18 C 1.378992 6.022147 7.793614 6.865182 4.407852 19 C 6.840794 5.094333 4.849018 14.176884 3.864532 20 C 6.812755 4.642363 4.977043 13.517868 3.841982 21 C 6.040695 2.199887 1.322737 12.280539 3.533175 22 C 2.313651 6.499037 7.976479 7.768108 4.789618 23 C 7.379224 5.254938 5.111223 14.443815 4.328870 24 C 2.457148 6.729933 8.657662 5.389704 5.510404 25 C 6.436829 1.322013 1.355127 11.784995 4.084808 26 C 3.735493 7.964076 9.807281 4.831774 6.813827 27 C 2.838212 6.450341 8.552948 4.833434 5.537771 28 C 4.872700 8.807803 10.731180 3.509084 7.905307 29 C 4.220968 7.461182 9.593855 3.510731 6.830976 30 C 5.068041 8.584778 10.634995 2.595290 7.914022 31 C 6.469445 9.714159 11.780097 1.159790 9.235018 32 H 3.327487 4.962621 5.977130 10.938246 2.141368 33 H 2.951514 2.718516 4.199877 9.345456 2.163476 34 H 3.976333 3.304517 3.917400 10.975235 2.197464 35 H 2.803761 5.331234 7.108109 9.337671 2.827459 36 H 4.066470 5.510929 6.830770 11.083745 2.770464 37 H 3.274998 6.411618 7.883261 10.192320 3.500292 38 H 3.764314 1.996871 4.087491 9.635988 1.934687 39 H 5.242354 3.554706 4.842240 11.456432 2.710672 40 H 7.576872 5.913976 5.370752 15.019900 4.726423 41 H 7.552462 5.229934 5.584477 13.925201 4.710794 42 H 6.364415 3.227649 2.151829 12.875940 3.923152 43 H 3.355993 7.346564 8.722832 7.733455 5.805882 44 H 7.160246 2.101066 2.149709 11.985194 4.924149 45 H 4.091067 8.422494 10.118427 5.633872 7.122909 46 H 2.466968 5.636483 7.806071 5.652138 4.733013 47 H 5.836150 9.788854 11.652448 3.490275 8.894218 48 H 4.853316 7.545001 9.732729 3.492902 7.143019 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849585 4.491621 17 C 3.561991 3.642070 1.394810 3.622533 4.909164 18 C 3.672101 4.400835 5.887071 4.292273 2.217468 19 C 4.449645 4.387738 2.448794 4.871435 5.830569 20 C 4.739865 4.801619 2.438290 4.685707 6.164757 21 C 4.828279 2.528849 3.454656 6.032434 5.409220 22 C 3.915571 4.543225 6.178597 4.770862 2.436467 23 C 5.074369 5.076030 2.792961 5.197869 6.527209 24 C 4.939033 5.509505 7.016595 5.349858 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159483 6.689259 8.322419 6.587512 4.722763 27 C 5.220292 5.693117 7.001651 5.434496 4.122910 28 C 7.352160 7.800757 9.418731 7.671497 5.972014 29 C 6.581479 6.962065 8.269278 6.702040 5.507724 30 C 7.534777 7.920678 9.396835 7.722601 6.301284 31 C 8.915412 9.243629 10.698156 9.036390 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179842 2.621743 34 H 2.744586 1.089074 2.865165 4.224255 3.062790 35 H 2.166128 4.185474 3.545705 1.090457 2.752220 36 H 2.171153 4.246275 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776157 3.753189 39 H 3.745539 3.883467 2.129417 3.619040 4.932957 40 H 5.164521 5.067023 3.424223 5.655713 6.474243 41 H 5.619641 5.710779 3.422446 5.384834 7.020060 42 H 4.984794 2.864844 3.749559 6.270966 5.561886 43 H 4.950746 5.414059 7.177970 5.814506 3.496235 44 H 6.468159 4.457167 4.879810 7.254314 7.021539 45 H 6.339679 6.909292 8.604573 6.862916 4.847300 46 H 4.573972 5.045213 6.138863 4.715797 3.720028 47 H 8.288871 8.727482 10.410887 8.628954 6.866786 48 H 7.047604 7.361168 8.504325 7.054801 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793876 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501182 4.154203 6.828293 4.223152 4.787208 22 C 6.651572 7.277219 1.367455 8.006415 8.546602 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895901 7.766030 1.475713 9.249707 9.138944 25 C 4.674015 4.182134 7.305880 5.286760 4.844211 26 C 9.119999 9.130664 2.510379 10.485507 10.497983 27 C 8.066286 7.523138 2.483068 9.373302 8.901624 28 C 10.307858 10.118174 3.780685 11.666213 11.498528 29 C 9.384190 8.687936 3.762728 10.673086 10.054911 30 C 10.427980 9.922275 4.269927 11.753249 11.299921 31 C 11.775249 11.141330 5.705403 13.085557 12.508587 32 H 2.753707 3.842854 4.310542 3.980998 4.812571 33 H 4.137418 4.473398 3.607836 5.461304 5.725704 34 H 2.924686 4.164681 4.682060 4.205564 5.163172 35 H 4.574979 3.832636 4.105477 5.597483 4.991543 36 H 3.392011 2.997362 5.355274 4.177788 3.849479 37 H 4.569205 4.624479 4.322824 5.536286 5.579583 38 H 3.998265 2.880394 4.907307 5.047642 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644321 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400898 4.638280 7.077432 4.050056 5.152033 43 H 7.568298 8.314298 2.211832 8.912773 9.570697 44 H 5.558713 4.721628 8.034118 6.054354 5.274922 45 H 9.259394 9.532732 2.740655 10.625311 10.872732 46 H 7.287527 6.551010 2.670796 8.552485 7.921238 47 H 11.248269 11.153821 4.655688 12.614235 12.531879 48 H 9.708732 8.758036 4.630041 10.943857 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794289 8.840247 0.000000 24 C 7.829279 2.538728 9.780063 0.000000 25 C 2.089990 7.711092 5.337756 8.006625 0.000000 26 C 8.953597 3.033742 11.087592 1.400236 9.207923 27 C 7.896531 3.763316 9.716033 1.400044 7.711914 28 C 9.981754 4.413859 12.185016 2.421472 10.024085 29 C 9.042116 4.946632 10.945734 2.421408 8.664250 30 C 10.022866 5.209765 12.122489 2.794416 9.778719 31 C 11.253654 6.621350 13.393876 4.229915 10.857582 32 H 4.831871 4.222487 4.841603 5.693524 5.970050 33 H 3.241121 3.836205 6.112126 4.600703 3.883502 34 H 2.645704 4.504002 5.151886 5.938424 4.135604 35 H 6.340305 4.877276 5.742994 4.911790 6.511198 36 H 6.021304 5.792504 4.343427 6.409695 6.494503 37 H 6.910459 4.659532 5.958465 5.393177 7.551616 38 H 3.708022 5.652597 5.092815 5.579113 3.189905 39 H 4.607735 7.257087 3.370056 7.384758 4.200475 40 H 4.708908 8.511658 2.161045 9.969473 6.012572 41 H 5.595787 9.416788 2.143682 9.809143 5.324040 42 H 1.080353 6.922718 4.875023 8.198069 3.149384 43 H 7.616020 1.079835 9.810053 2.943347 8.514823 44 H 3.134032 8.550234 5.900663 8.599098 1.080329 45 H 9.170599 2.746967 11.342242 2.161771 9.649702 46 H 7.207805 4.023320 8.800282 2.145806 6.904863 47 H 10.881980 5.078144 13.181356 3.404476 10.986273 48 H 9.309568 5.884900 11.086391 3.404585 8.693431 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145129 8.074217 7.523543 8.389466 33 H 5.741864 4.807069 6.813722 6.044083 6.944297 34 H 7.004622 6.341932 8.210362 7.650938 8.496077 35 H 6.206983 4.750921 7.156700 5.931156 7.039584 36 H 7.668289 6.413788 8.735317 7.651655 8.729693 37 H 6.494814 5.649351 7.607926 6.895959 7.784570 38 H 6.938048 5.164361 7.776967 6.238515 7.474535 39 H 8.777684 6.964127 9.657512 8.036336 9.329511 40 H 11.147370 10.200565 12.376789 11.527563 12.552410 41 H 11.190842 9.444739 12.118786 10.519540 11.815030 42 H 9.254237 8.431715 10.364984 9.635300 10.539069 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803798 8.154099 10.512517 8.987054 10.140348 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257924 3.317148 0.000000 34 H 9.859971 2.596391 1.778836 0.000000 35 H 8.288810 3.058564 4.272307 4.725599 0.000000 36 H 10.016831 2.494692 4.740903 4.534349 1.776170 37 H 9.103418 2.476313 4.895687 4.856778 1.774556 38 H 8.640475 4.034845 2.565180 3.477635 3.474085 39 H 10.479692 4.295675 4.508389 4.620574 3.509663 40 H 13.911383 4.513898 6.141294 4.680250 6.475769 41 H 12.960236 5.787049 6.573646 6.163895 5.544891 42 H 11.818343 4.753976 3.635545 2.542193 6.738444 43 H 6.625758 5.158463 4.667449 5.278379 5.935435 44 H 11.123754 6.907357 4.773285 5.187206 7.119067 45 H 4.584178 6.831614 6.000117 7.059246 6.641277 46 H 4.599205 5.581956 4.261075 5.806809 3.945515 47 H 2.674588 8.949793 7.729754 9.069306 8.158028 48 H 2.675619 8.054466 6.494077 8.154274 6.175008 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131728 4.675448 2.403588 0.000000 40 H 4.990390 6.194772 6.024044 4.948079 0.000000 41 H 4.508952 6.276573 4.742865 2.495743 4.297129 42 H 6.247709 7.042044 4.524317 5.262445 4.303730 43 H 6.831708 5.626780 6.640855 8.315170 9.350497 44 H 7.181758 8.308143 3.714360 4.576920 6.810726 45 H 7.950980 6.659808 7.492084 9.290213 11.199504 46 H 5.617912 5.090102 4.205296 5.936279 9.431964 47 H 9.705030 8.495804 8.823683 10.718791 13.287666 48 H 7.919623 7.341633 6.292804 8.001159 11.855560 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459957 7.592921 0.000000 44 H 5.556146 4.165025 9.356889 0.000000 45 H 11.634943 9.349102 2.297758 10.327150 0.000000 46 H 8.420654 7.811987 4.764490 7.317493 4.293871 47 H 13.172279 11.218733 4.718796 11.484661 2.456188 48 H 10.454772 9.996552 6.316754 8.892984 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618980619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197540091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000383 -0.000002735 -0.000001661 2 9 0.000000266 -0.000001820 -0.000000367 3 9 -0.000000168 0.000001462 0.000000101 4 8 -0.000000173 0.000001276 0.000000478 5 7 0.000000195 -0.000000794 0.000002393 6 7 0.000000038 -0.000000261 -0.000001180 7 7 -0.000000122 0.000000435 0.000003089 8 7 0.000000186 -0.000000666 0.000004198 9 7 -0.000000235 0.000001635 -0.000000065 10 6 -0.000000002 0.000000163 0.000000011 11 6 0.000000023 -0.000000332 -0.000001431 12 6 0.000000163 -0.000001049 0.000001131 13 6 -0.000000058 0.000000467 0.000000152 14 6 -0.000000138 0.000000925 -0.000002376 15 6 0.000000186 -0.000000884 -0.000001527 16 6 0.000000072 -0.000000478 -0.000000219 17 6 -0.000000298 0.000001787 0.000000244 18 6 0.000000137 -0.000001153 -0.000001287 19 6 -0.000000029 -0.000000198 -0.000000216 20 6 -0.000000255 0.000002157 0.000000344 21 6 0.000000112 -0.000001241 0.000003202 22 6 0.000000314 -0.000002497 -0.000001622 23 6 -0.000000175 0.000001118 0.000000108 24 6 0.000000041 -0.000000577 -0.000001049 25 6 -0.000000004 0.000000446 0.000004206 26 6 0.000000123 -0.000001300 -0.000001380 27 6 -0.000000109 0.000000705 -0.000000418 28 6 0.000000102 -0.000000737 -0.000001110 29 6 -0.000000196 0.000001326 -0.000000237 30 6 -0.000000079 0.000000567 -0.000000516 31 6 -0.000000120 0.000001157 -0.000000313 32 1 0.000000098 -0.000001103 -0.000001709 33 1 0.000000178 -0.000001133 0.000001239 34 1 0.000000272 -0.000002034 0.000000802 35 1 -0.000000232 0.000001692 -0.000002118 36 1 -0.000000195 0.000001341 -0.000002423 37 1 -0.000000090 0.000000549 -0.000003450 38 1 -0.000000159 0.000001387 0.000001442 39 1 -0.000000365 0.000002570 0.000000496 40 1 0.000000136 -0.000000987 -0.000000351 41 1 -0.000000428 0.000003192 0.000000528 42 1 0.000000327 -0.000002302 0.000002779 43 1 0.000000420 -0.000003339 -0.000001676 44 1 -0.000000136 0.000001212 0.000004980 45 1 0.000000314 -0.000002293 -0.000001823 46 1 -0.000000185 0.000001308 -0.000000243 47 1 0.000000170 -0.000001299 -0.000001362 48 1 -0.000000307 0.000002334 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004980 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000029 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 162 163 211 243 DE= -3.00D-11 DEPred=-4.97D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00278 0.00320 0.00490 0.00529 Eigenvalues --- 0.00654 0.01011 0.01156 0.01502 0.01718 Eigenvalues --- 0.01735 0.01828 0.01882 0.02057 0.02099 Eigenvalues --- 0.02132 0.02151 0.02179 0.02191 0.02197 Eigenvalues --- 0.02213 0.02220 0.02237 0.02263 0.02275 Eigenvalues --- 0.02282 0.02312 0.02346 0.02398 0.02492 Eigenvalues --- 0.02536 0.02770 0.02880 0.03983 0.04425 Eigenvalues --- 0.04976 0.05296 0.05565 0.05609 0.05645 Eigenvalues --- 0.05681 0.05855 0.06511 0.06767 0.07235 Eigenvalues --- 0.08030 0.08261 0.08622 0.09276 0.12558 Eigenvalues --- 0.13244 0.14531 0.14969 0.15500 0.15571 Eigenvalues --- 0.15908 0.15950 0.15991 0.16004 0.16023 Eigenvalues --- 0.16047 0.16064 0.16132 0.16386 0.16600 Eigenvalues --- 0.17454 0.19622 0.20255 0.21528 0.21848 Eigenvalues --- 0.22161 0.22653 0.22806 0.23190 0.23790 Eigenvalues --- 0.24253 0.24359 0.24464 0.24973 0.25131 Eigenvalues --- 0.25281 0.25514 0.25977 0.26604 0.27412 Eigenvalues --- 0.28327 0.29725 0.30218 0.31811 0.32394 Eigenvalues --- 0.32889 0.33549 0.33783 0.34383 0.34527 Eigenvalues --- 0.34657 0.34709 0.34828 0.35127 0.35363 Eigenvalues --- 0.35497 0.35528 0.35578 0.35596 0.35665 Eigenvalues --- 0.35741 0.35805 0.36075 0.36194 0.36928 Eigenvalues --- 0.37340 0.39995 0.41863 0.42188 0.42935 Eigenvalues --- 0.43220 0.43767 0.44888 0.45922 0.46485 Eigenvalues --- 0.46682 0.47251 0.47490 0.47776 0.47902 Eigenvalues --- 0.49422 0.49810 0.50586 0.51205 0.51400 Eigenvalues --- 0.53324 0.53665 0.54990 0.56084 0.62318 Eigenvalues --- 0.64992 0.67211 1.28459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.85724301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84580 0.15420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.741618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710326 2.595254 2 9 0 -3.549839 -0.978259 1.772319 3 9 0 -6.993178 -0.952013 -1.392053 4 8 0 -0.814880 0.230116 -1.271336 5 7 0 -2.110114 2.017349 0.699250 6 7 0 1.553252 -1.056710 0.251090 7 7 0 -1.842828 2.724446 -0.423168 8 7 0 -3.649939 3.570793 0.627763 9 7 0 8.624548 1.003993 -1.667030 10 6 0 -1.512284 -0.225092 -0.138760 11 6 0 -0.879972 -1.585514 0.283929 12 6 0 -1.358436 0.815106 0.998568 13 6 0 -2.998292 -0.432518 -0.467528 14 6 0 -0.816996 -2.562782 -0.894346 15 6 0 0.486862 -1.414894 0.895937 16 6 0 -3.943200 -0.794326 0.490844 17 6 0 -3.470591 -0.256771 -1.768121 18 6 0 2.655286 -0.987987 1.077174 19 6 0 -5.286949 -0.974762 0.214093 20 6 0 -4.810329 -0.427856 -2.099018 21 6 0 -3.193794 2.528151 1.301902 22 6 0 2.412472 -1.306133 2.384751 23 6 0 -5.696812 -0.783868 -1.096155 24 6 0 3.949635 -0.574728 0.501320 25 6 0 -2.793061 3.643555 -0.419536 26 6 0 5.148116 -0.723129 1.210037 27 6 0 3.983988 -0.018762 -0.783143 28 6 0 6.352231 -0.316823 0.657986 29 6 0 5.183026 0.389012 -1.346156 30 6 0 6.372924 0.242757 -0.624800 31 6 0 7.618201 0.663585 -1.201731 32 1 0 -1.533998 -2.002956 1.054634 33 1 0 -0.303032 1.077070 1.095223 34 1 0 -1.721744 0.427232 1.949169 35 1 0 -0.154815 -2.176423 -1.669806 36 1 0 -1.811692 -2.712803 -1.320759 37 1 0 -0.436242 -3.529553 -0.556752 38 1 0 -1.005261 1.178577 -1.369878 39 1 0 -2.756046 0.014999 -2.535247 40 1 0 -5.984593 -1.252106 0.993833 41 1 0 -5.164889 -0.289034 -3.112977 42 1 0 -3.601866 2.117698 2.214134 43 1 0 3.096826 -1.312779 3.220011 44 1 0 -2.862579 4.390571 -1.196868 45 1 0 5.149725 -1.170926 2.197664 46 1 0 3.056700 0.090711 -1.332894 47 1 0 7.276208 -0.436343 1.212108 48 1 0 5.201993 0.821270 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603189 4.266616 6.291531 0.000000 5 N 5.071061 3.492556 6.085636 2.958892 0.000000 6 N 2.560267 5.325582 8.703582 3.095440 4.803221 7 N 5.961682 4.630774 6.401655 2.828029 1.353237 8 N 7.154714 4.691897 5.976008 4.775380 2.188460 9 N 9.349833 12.805239 15.742139 9.479360 11.038983 10 C 3.851532 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661410 2.935489 6.370878 2.406269 1.449137 13 C 5.012195 2.370434 4.133248 2.419189 2.855184 14 C 3.922265 4.134036 6.402149 2.818227 5.018894 15 C 1.745966 4.153751 7.835825 3.016233 4.308510 16 C 5.231401 1.353050 3.587831 3.733784 3.362908 17 C 6.247532 3.614075 3.610181 2.745297 3.620834 18 C 2.535068 6.243949 9.959480 4.363637 5.646584 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394974 4.108410 2.353587 4.132988 4.593526 21 C 5.937425 3.555696 5.814142 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.113007 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617111 11.111811 5.146910 6.593830 25 C 7.096622 5.170890 6.301271 4.036128 2.088695 26 C 4.708263 8.719844 12.419109 6.528645 7.775155 27 C 4.968185 8.013087 11.033580 4.830053 6.594037 28 C 6.082093 9.986503 13.516881 7.442373 8.778459 29 C 6.286815 9.373220 12.249914 6.000477 7.747584 30 C 6.761083 10.280967 13.441311 7.216835 8.767225 31 C 8.192487 11.673292 14.701659 8.444501 10.004326 32 H 2.777004 2.372487 6.073994 3.303616 4.076893 33 H 3.338437 3.901870 7.420362 2.565136 2.075202 34 H 3.336916 2.312707 6.391721 3.351554 2.059515 35 H 4.386452 4.980966 6.952664 2.527033 5.198399 36 H 4.789855 3.949295 5.472957 3.107547 5.152070 37 H 3.830222 4.650609 7.094706 3.845660 5.928533 38 H 5.213121 4.582600 6.355711 0.972386 2.491090 39 H 6.453396 4.491303 4.493917 2.326343 3.858576 40 H 6.945155 2.570809 2.607633 5.835572 5.078159 41 H 8.347630 5.191295 2.596876 4.752234 5.402234 42 H 5.814313 3.127756 5.824836 4.845489 2.128442 43 H 2.453392 6.810717 11.099976 6.152574 6.675044 44 H 8.044173 6.173551 6.755971 4.637672 3.129481 45 H 4.442693 8.712087 12.664284 7.040838 8.069425 46 H 4.894768 7.377764 10.104000 3.874578 5.876862 47 H 6.784173 10.854069 14.514232 8.489839 9.715280 48 H 7.107572 9.835920 12.359840 6.139594 8.008465 6 7 8 9 10 6 N 0.000000 7 N 5.126902 0.000000 8 N 6.973439 2.255306 0.000000 9 N 7.611104 10.680501 12.748237 0.000000 10 C 3.200168 2.981597 4.423332 10.324806 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541235 2.429310 3.603095 10.334459 1.548933 13 C 4.650008 3.362065 4.201286 11.772543 1.536012 14 C 3.032879 5.406396 6.925541 10.122336 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507931 4.198659 4.377100 12.877836 2.574836 17 C 5.473218 3.653240 4.519144 12.161091 2.547703 18 C 1.378992 6.022144 7.793607 6.865182 4.407850 19 C 6.840792 5.094331 4.849020 14.176877 3.864532 20 C 6.812754 4.642363 4.977050 13.517866 3.841982 21 C 6.040685 2.199887 1.322737 12.280506 3.533176 22 C 2.313651 6.499043 7.976480 7.768108 4.789620 23 C 7.379223 5.254937 5.111228 14.443811 4.328870 24 C 2.457148 6.729922 8.657647 5.389704 5.510399 25 C 6.436821 1.322013 1.355127 11.784961 4.084808 26 C 3.735492 7.964071 9.807272 4.831774 6.813825 27 C 2.838213 6.450315 8.552918 4.833434 5.537761 28 C 4.872700 8.807792 10.731164 3.509084 7.905303 29 C 4.220968 7.461152 9.593818 3.510731 6.830966 30 C 5.068041 8.584755 10.634967 2.595290 7.914014 31 C 6.469445 9.714133 11.780063 1.159790 9.235010 32 H 3.327488 4.962621 5.977131 10.938247 2.141369 33 H 2.951502 2.718516 4.199876 9.345430 2.163476 34 H 3.976324 3.304518 3.917401 10.975213 2.197464 35 H 2.803764 5.331230 7.108109 9.337680 2.827458 36 H 4.066473 5.510927 6.830773 11.083753 2.770464 37 H 3.275003 6.411617 7.883262 10.192333 3.500292 38 H 3.764310 1.996870 4.087491 9.635974 1.934687 39 H 5.242354 3.554708 4.842246 11.456432 2.710672 40 H 7.576870 5.913973 5.370751 15.019893 4.726423 41 H 7.552462 5.229935 5.584485 13.925202 4.710794 42 H 6.364405 3.227649 2.151829 12.875907 3.923153 43 H 3.355993 7.346572 8.722835 7.733454 5.805885 44 H 7.160239 2.101066 2.149709 11.985159 4.924149 45 H 4.091066 8.422499 10.118428 5.633872 7.122910 46 H 2.466969 5.636447 7.806033 5.652138 4.733001 47 H 5.836149 9.788848 11.652437 3.490275 8.894215 48 H 4.853317 7.544961 9.732683 3.492902 7.143006 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849590 4.491620 17 C 3.561990 3.642071 1.394810 3.622532 4.909163 18 C 3.672101 4.400828 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739864 4.801620 2.438290 4.685707 6.164757 21 C 4.828279 2.528849 3.454658 6.032435 5.409218 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197871 6.527208 24 C 4.939033 5.509493 7.016592 5.349861 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170597 26 C 6.159482 6.689253 8.322417 6.587512 4.722763 27 C 5.220293 5.693094 7.001645 5.434505 4.122910 28 C 7.352160 7.800747 9.418728 7.671498 5.972013 29 C 6.581479 6.962041 8.269271 6.702051 5.507723 30 C 7.534777 7.920659 9.396830 7.722607 6.301284 31 C 8.915412 9.243608 10.698150 9.036398 7.718568 32 H 1.093615 2.824082 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621742 34 H 2.744586 1.089074 2.865165 4.224255 3.062787 35 H 2.166127 4.185471 3.545707 1.090457 2.752220 36 H 2.171153 4.246275 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223503 2.422061 2.716990 3.776155 3.753191 39 H 3.745537 3.883469 2.129417 3.619037 4.932957 40 H 5.164522 5.067023 3.424223 5.655719 6.474242 41 H 5.619639 5.710780 3.422446 5.384833 7.020060 42 H 4.984795 2.864844 3.749562 6.270969 5.561883 43 H 4.950746 5.414062 7.177971 5.814503 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339678 6.909292 8.604573 6.862911 4.847299 46 H 4.573973 5.045184 6.138855 4.715811 3.720027 47 H 8.288871 8.727474 10.410885 8.628954 6.866786 48 H 7.047605 7.361138 8.504316 7.054815 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154208 6.828285 4.223154 4.787214 22 C 6.651571 7.277220 1.367455 8.006413 8.546602 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895896 7.766029 1.475713 9.249704 9.138943 25 C 4.674014 4.182138 7.305875 5.286759 4.844215 26 C 9.119996 9.130664 2.510379 10.485505 10.497983 27 C 8.066278 7.523136 2.483067 9.373297 8.901623 28 C 10.307854 10.118174 3.780685 11.666210 11.498528 29 C 9.384181 8.687933 3.762728 10.673080 10.054909 30 C 10.427973 9.922273 4.269927 11.753244 11.299920 31 C 11.775242 11.141327 5.705403 13.085551 12.508586 32 H 2.753707 3.842850 4.310542 3.980997 4.812567 33 H 4.137417 4.473399 3.607829 5.461304 5.725705 34 H 2.924686 4.164682 4.682052 4.205564 5.163173 35 H 4.574983 3.832637 4.105478 5.597488 4.991545 36 H 3.392018 2.997361 5.355275 4.177795 3.849479 37 H 4.569210 4.624477 4.322825 5.536291 5.579583 38 H 3.998265 2.880395 4.907308 5.047642 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644317 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400900 4.638285 7.077423 4.050059 5.152039 43 H 7.568296 8.314300 2.211831 8.912771 9.570698 44 H 5.558711 4.721631 8.034114 6.054352 5.274925 45 H 9.259393 9.532732 2.740655 10.625310 10.872732 46 H 7.287517 6.551007 2.670796 8.552478 7.921237 47 H 11.248266 11.153820 4.655688 12.614232 12.531879 48 H 9.708722 8.758032 4.630040 10.943850 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 4.794293 8.840246 0.000000 24 C 7.829264 2.538728 9.780061 0.000000 25 C 2.089991 7.711097 5.337758 8.006612 0.000000 26 C 8.953588 3.033743 11.087591 1.400236 9.207917 27 C 7.896501 3.763315 9.716030 1.400044 7.711885 28 C 9.981739 4.413860 12.185015 2.421472 10.024072 29 C 9.042082 4.946631 10.945730 2.421408 8.664216 30 C 10.022839 5.209764 12.122486 2.794416 9.778693 31 C 11.253623 6.621349 13.393873 4.229915 10.857552 32 H 4.831873 4.222487 4.841600 5.693524 5.970051 33 H 3.241120 3.836209 6.112126 4.600688 3.883502 34 H 2.645704 4.504001 5.151886 5.938411 4.135604 35 H 6.340305 4.877274 5.742998 4.911794 6.511196 36 H 6.021308 5.792503 4.343431 6.409698 6.494504 37 H 6.910461 4.659528 5.958468 5.393183 7.551616 38 H 3.708023 5.652603 5.092815 5.579109 3.189905 39 H 4.607740 7.257090 3.370056 7.384759 4.200480 40 H 4.708908 8.511655 2.161045 9.969468 6.012570 41 H 5.595794 9.416788 2.143682 9.809144 5.324045 42 H 1.080353 6.922716 4.875028 8.198052 3.149385 43 H 7.616022 1.079835 9.810051 2.943346 8.514829 44 H 3.134033 8.550240 5.900664 8.599087 1.080329 45 H 9.170599 2.746969 11.342241 2.161771 9.649706 46 H 7.207769 4.023319 8.800278 2.145806 6.904826 47 H 10.881968 5.078145 13.181354 3.404476 10.986264 48 H 9.309526 5.884898 11.086387 3.404585 8.693386 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805347 6.145129 8.074217 7.523544 8.389466 33 H 5.741856 4.807041 6.813710 6.044053 6.944274 34 H 7.004614 6.341909 8.210350 7.650913 8.496058 35 H 6.206983 4.750932 7.156702 5.931168 7.039591 36 H 7.668289 6.413797 8.735319 7.651665 8.729699 37 H 6.494814 5.649365 7.607929 6.895975 7.784580 38 H 6.938047 5.164347 7.776962 6.238499 7.474524 39 H 8.777685 6.964127 9.657513 8.036335 9.329511 40 H 11.147366 10.200558 12.376784 11.527555 12.552403 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254226 8.431685 10.364967 9.635266 10.539042 43 H 2.931804 4.299626 4.260701 5.300775 5.285365 44 H 9.803793 8.154071 10.512505 8.987020 10.140323 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257899 3.317150 0.000000 34 H 9.859949 2.596393 1.778836 0.000000 35 H 8.288819 3.058564 4.272303 4.725598 0.000000 36 H 10.016838 2.494692 4.740903 4.534351 1.776170 37 H 9.103431 2.476314 4.895685 4.856779 1.774556 38 H 8.640462 4.034845 2.565180 3.477635 3.474082 39 H 10.479691 4.295671 4.508390 4.620575 3.509661 40 H 13.911376 4.513898 6.141293 4.680249 6.475775 41 H 12.960237 5.787044 6.573647 6.163896 5.544892 42 H 11.818312 4.753979 3.635544 2.542193 6.738445 43 H 6.625757 5.158462 4.667455 5.278379 5.935433 44 H 11.123723 6.907357 4.773285 5.187207 7.119064 45 H 4.584178 6.831614 6.000119 7.059245 6.641272 46 H 4.599205 5.581956 4.261039 5.806781 3.945533 47 H 2.674588 8.949793 7.729745 9.069297 8.158027 48 H 2.675619 8.054467 6.494041 8.154245 6.175025 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811595 0.000000 39 H 3.131723 4.675444 2.403591 0.000000 40 H 4.990398 6.194778 6.024044 4.948079 0.000000 41 H 4.508950 6.276571 4.742867 2.495743 4.297129 42 H 6.247714 7.042047 4.524318 5.262450 4.303732 43 H 6.831706 5.626775 6.640862 8.315173 9.350493 44 H 7.181757 8.308142 3.714360 4.576925 6.810723 45 H 7.950976 6.659801 7.492088 9.290214 11.199502 46 H 5.617925 5.090122 4.205276 5.936278 9.431956 47 H 9.705030 8.495804 8.823681 10.718792 13.287662 48 H 7.919636 7.341654 6.292783 8.001158 11.855551 41 42 43 44 45 41 H 0.000000 42 H 6.050911 0.000000 43 H 10.459958 7.592920 0.000000 44 H 5.556151 4.165025 9.356897 0.000000 45 H 11.634944 9.349100 2.297763 10.327155 0.000000 46 H 8.420654 7.811952 4.764488 7.317456 4.293870 47 H 13.172280 11.218720 4.718798 11.484654 2.456188 48 H 10.454773 9.996511 6.316752 8.892938 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7622429109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200988580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000002638 -0.000001850 2 9 0.000000231 -0.000001813 -0.000000438 3 9 -0.000000219 0.000001437 0.000000086 4 8 -0.000000180 0.000001271 0.000000434 5 7 -0.000000005 -0.000000661 0.000002557 6 7 -0.000000046 -0.000000319 -0.000001213 7 7 0.000000084 0.000000381 0.000003233 8 7 0.000000013 -0.000000676 0.000004311 9 7 -0.000000261 0.000001576 -0.000000066 10 6 -0.000000042 0.000000106 0.000000123 11 6 0.000000054 -0.000000298 -0.000001371 12 6 0.000000137 -0.000001010 0.000001103 13 6 -0.000000096 0.000000464 0.000000021 14 6 -0.000000141 0.000000874 -0.000002419 15 6 0.000000066 -0.000000996 -0.000001370 16 6 0.000000092 -0.000000502 -0.000000216 17 6 -0.000000180 0.000001824 0.000000415 18 6 0.000000198 -0.000001133 -0.000001288 19 6 0.000000088 -0.000000232 -0.000000114 20 6 -0.000000302 0.000002170 0.000000302 21 6 0.000000332 -0.000001444 0.000003022 22 6 0.000000319 -0.000002466 -0.000001510 23 6 -0.000000164 0.000001133 0.000000081 24 6 0.000000095 -0.000000539 -0.000001038 25 6 -0.000000058 0.000000477 0.000004172 26 6 0.000000185 -0.000001263 -0.000001324 27 6 -0.000000101 0.000000742 -0.000000527 28 6 0.000000067 -0.000000751 -0.000000994 29 6 -0.000000246 0.000001270 -0.000000280 30 6 -0.000000161 0.000000548 -0.000000549 31 6 0.000000014 0.000001225 -0.000000356 32 1 0.000000167 -0.000001068 -0.000001768 33 1 0.000000140 -0.000001150 0.000001239 34 1 0.000000296 -0.000001977 0.000000728 35 1 -0.000000249 0.000001673 -0.000002104 36 1 -0.000000187 0.000001337 -0.000002428 37 1 -0.000000104 0.000000547 -0.000003457 38 1 -0.000000180 0.000001376 0.000001427 39 1 -0.000000351 0.000002612 0.000000494 40 1 0.000000129 -0.000001020 -0.000000359 41 1 -0.000000442 0.000003206 0.000000502 42 1 0.000000332 -0.000002226 0.000002695 43 1 0.000000464 -0.000003329 -0.000001666 44 1 -0.000000126 0.000001238 0.000004970 45 1 0.000000294 -0.000002269 -0.000001803 46 1 -0.000000171 0.000001289 -0.000000249 47 1 0.000000186 -0.000001286 -0.000001346 48 1 -0.000000305 0.000002289 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004970 RMS 0.000001365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000071 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 162 163 211 244 DE= 1.55D-11 DEPred=-2.74D-12 R=-5.64D+00 Trust test=-5.64D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00067 0.00207 0.00290 0.00492 0.00558 Eigenvalues --- 0.00692 0.01006 0.01166 0.01529 0.01696 Eigenvalues --- 0.01797 0.01882 0.01902 0.02060 0.02098 Eigenvalues --- 0.02138 0.02152 0.02182 0.02194 0.02197 Eigenvalues --- 0.02216 0.02221 0.02237 0.02263 0.02275 Eigenvalues --- 0.02283 0.02311 0.02345 0.02443 0.02497 Eigenvalues --- 0.02545 0.02796 0.03022 0.03965 0.04375 Eigenvalues --- 0.05006 0.05297 0.05573 0.05616 0.05644 Eigenvalues --- 0.05681 0.05871 0.06547 0.06890 0.07283 Eigenvalues --- 0.08147 0.08265 0.08609 0.09274 0.12562 Eigenvalues --- 0.13331 0.14602 0.14976 0.15521 0.15630 Eigenvalues --- 0.15912 0.15970 0.15992 0.16004 0.16022 Eigenvalues --- 0.16051 0.16062 0.16143 0.16488 0.16623 Eigenvalues --- 0.17619 0.19651 0.20641 0.21475 0.21842 Eigenvalues --- 0.22252 0.22699 0.22844 0.23191 0.23808 Eigenvalues --- 0.24260 0.24399 0.24496 0.24972 0.25120 Eigenvalues --- 0.25321 0.25505 0.25968 0.26699 0.27412 Eigenvalues --- 0.28374 0.29807 0.30044 0.31840 0.32411 Eigenvalues --- 0.32859 0.33605 0.33806 0.34406 0.34527 Eigenvalues --- 0.34654 0.34711 0.34856 0.35150 0.35364 Eigenvalues --- 0.35498 0.35533 0.35580 0.35631 0.35667 Eigenvalues --- 0.35744 0.35814 0.36071 0.36201 0.37056 Eigenvalues --- 0.37288 0.39974 0.41894 0.42190 0.42978 Eigenvalues --- 0.43230 0.43780 0.44911 0.45972 0.46508 Eigenvalues --- 0.46682 0.47246 0.47488 0.47802 0.47900 Eigenvalues --- 0.49388 0.49806 0.50480 0.51272 0.51394 Eigenvalues --- 0.53316 0.53694 0.55002 0.56048 0.62176 Eigenvalues --- 0.64939 0.67592 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.40342870D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.00841 0.99159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 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2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.75214 D7 1.36227 -0.00000 -0.00000 0.00000 0.00000 1.36228 D8 3.03667 -0.00000 -0.00000 -0.00000 -0.00000 3.03667 D9 0.01063 -0.00000 0.00000 -0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 -0.00000 0.00000 -0.00000 -1.03001 D11 1.05495 -0.00000 -0.00000 0.00000 -0.00000 1.05495 D12 3.11938 -0.00000 -0.00000 0.00000 -0.00000 3.11938 D13 1.96928 -0.00000 -0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 -0.00000 -0.00000 -0.00000 -0.00000 -2.22895 D15 -0.16452 -0.00000 -0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 0.00000 -0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D22 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D23 -3.12655 -0.00000 -0.00000 0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D30 -0.91328 -0.00000 -0.00000 0.00000 -0.00000 -0.91328 D31 1.25625 -0.00000 -0.00000 0.00000 -0.00000 1.25625 D32 -2.98096 -0.00000 -0.00000 0.00000 -0.00000 -2.98096 D33 -2.98383 -0.00000 -0.00000 0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 -0.00000 0.00000 -0.00000 -0.81430 D35 1.23167 -0.00000 -0.00000 0.00000 -0.00000 1.23167 D36 1.18260 -0.00000 -0.00000 0.00000 -0.00000 1.18259 D37 -2.93106 -0.00000 -0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 -0.00000 -0.00000 0.00000 -0.00000 -0.88509 D39 1.23354 0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 -0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 -0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 -0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 -0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 0.00000 0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 0.00000 1.20677 D48 -3.06491 -0.00000 -0.00000 0.00000 -0.00000 -3.06491 D49 0.07177 -0.00000 -0.00000 0.00000 -0.00000 0.07176 D50 1.15600 -0.00000 -0.00000 0.00000 -0.00000 1.15600 D51 -1.99051 -0.00000 -0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 -0.00000 0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 0.00000 0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 0.00000 0.00000 0.00000 -0.98360 D56 -3.07230 -0.00000 0.00000 0.00000 0.00000 -3.07230 D57 -1.07047 0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 0.00000 0.00000 0.00000 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D79 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 -0.00000 -0.00000 -3.12306 D87 3.13053 0.00000 0.00000 -0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92869 -0.00000 -0.00001 -0.00001 -0.00002 -2.92871 D90 0.21462 -0.00000 -0.00001 -0.00001 -0.00002 0.21460 D91 0.22800 -0.00000 -0.00001 -0.00001 -0.00002 0.22798 D92 -2.91188 -0.00000 -0.00001 -0.00001 -0.00002 -2.91190 D93 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.686253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710336 2.595251 2 9 0 -3.549838 -0.978264 1.772318 3 9 0 -6.993179 -0.952003 -1.392052 4 8 0 -0.814879 0.230114 -1.271337 5 7 0 -2.110111 2.017346 0.699253 6 7 0 1.553251 -1.056712 0.251089 7 7 0 -1.842823 2.724446 -0.423164 8 7 0 -3.649936 3.570790 0.627766 9 7 0 8.624545 1.004000 -1.667029 10 6 0 -1.512283 -0.225094 -0.138760 11 6 0 -0.879973 -1.585517 0.283927 12 6 0 -1.358434 0.815102 0.998568 13 6 0 -2.998291 -0.432517 -0.467528 14 6 0 -0.816999 -2.562785 -0.894349 15 6 0 0.486861 -1.414899 0.895935 16 6 0 -3.943199 -0.794327 0.490843 17 6 0 -3.470592 -0.256765 -1.768120 18 6 0 2.655285 -0.987989 1.077173 19 6 0 -5.286949 -0.974760 0.214093 20 6 0 -4.810329 -0.427847 -2.099017 21 6 0 -3.193792 2.528148 1.301903 22 6 0 2.412471 -1.306139 2.384749 23 6 0 -5.696813 -0.783861 -1.096155 24 6 0 3.949634 -0.574728 0.501319 25 6 0 -2.793056 3.643555 -0.419532 26 6 0 5.148112 -0.723109 1.210045 27 6 0 3.983989 -0.018781 -0.783152 28 6 0 6.352227 -0.316800 0.657994 29 6 0 5.183026 0.388995 -1.346165 30 6 0 6.372922 0.242760 -0.624800 31 6 0 7.618199 0.663590 -1.201731 32 1 0 -1.533999 -2.002959 1.054632 33 1 0 -0.303029 1.077065 1.095223 34 1 0 -1.721741 0.427228 1.949170 35 1 0 -0.154816 -2.176427 -1.669808 36 1 0 -1.811695 -2.712802 -1.320762 37 1 0 -0.436248 -3.529556 -0.556755 38 1 0 -1.005258 1.178577 -1.369876 39 1 0 -2.756046 0.015006 -2.535246 40 1 0 -5.984593 -1.252106 0.993832 41 1 0 -5.164890 -0.289021 -3.112976 42 1 0 -3.601865 2.117693 2.214135 43 1 0 3.096825 -1.312787 3.220010 44 1 0 -2.862573 4.390572 -1.196863 45 1 0 5.149721 -1.170890 2.197678 46 1 0 3.056703 0.090677 -1.332909 47 1 0 7.276202 -0.436305 1.212123 48 1 0 5.201995 0.821238 -2.340171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603190 4.266616 6.291531 0.000000 5 N 5.071062 3.492558 6.085635 2.958893 0.000000 6 N 2.560267 5.325580 8.703582 3.095439 4.803218 7 N 5.961683 4.630777 6.401655 2.828030 1.353237 8 N 7.154715 4.691898 5.976002 4.775379 2.188460 9 N 9.349834 12.805236 15.742136 9.479356 11.038976 10 C 3.851533 2.893288 5.669159 1.405815 2.467429 11 C 2.835541 3.116447 6.370364 2.391568 3.829668 12 C 3.661411 2.935490 6.370878 2.406269 1.449137 13 C 5.012196 2.370434 4.133248 2.419189 2.855184 14 C 3.922264 4.134032 6.402150 2.818228 5.018895 15 C 1.745966 4.153750 7.835825 3.016233 4.308509 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247533 3.614075 3.610181 2.745297 3.620832 18 C 2.535068 6.243947 9.959479 4.363636 5.646580 19 C 6.538402 2.333588 2.343382 4.863911 4.390944 20 C 7.394975 4.108410 2.353587 4.132988 4.593524 21 C 5.937427 3.555697 5.814137 4.190674 1.341071 22 C 1.716224 6.002641 10.141789 5.113006 5.860051 23 C 7.493172 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617109 11.111811 5.146908 6.593825 25 C 7.096623 5.170893 6.301268 4.036128 2.088695 26 C 4.708262 8.719839 12.419108 6.528641 7.775140 27 C 4.968186 8.013088 11.033579 4.830052 6.594041 28 C 6.082093 9.986498 13.516879 7.442368 8.778445 29 C 6.286816 9.373220 12.249912 6.000476 7.747587 30 C 6.761083 10.280965 13.441309 7.216832 8.767218 31 C 8.192488 11.673290 14.701657 8.444498 10.004319 32 H 2.777004 2.372484 6.073995 3.303616 4.076892 33 H 3.338438 3.901871 7.420361 2.565136 2.075202 34 H 3.336917 2.312709 6.391721 3.351554 2.059514 35 H 4.386451 4.980964 6.952666 2.527035 5.198400 36 H 4.789855 3.949292 5.472958 3.107546 5.152069 37 H 3.830222 4.650604 7.094706 3.845662 5.928533 38 H 5.213121 4.582601 6.355711 0.972386 2.491090 39 H 6.453398 4.491303 4.493917 2.326342 3.858573 40 H 6.945155 2.570809 2.607633 5.835572 5.078160 41 H 8.347631 5.191295 2.596876 4.752234 5.402231 42 H 5.814314 3.127756 5.824829 4.845488 2.128442 43 H 2.453391 6.810715 11.099975 6.152574 6.675042 44 H 8.044174 6.173553 6.755969 4.637672 3.129481 45 H 4.442692 8.712081 12.664284 7.040833 8.069404 46 H 4.894770 7.377767 10.103999 3.874581 5.876878 47 H 6.784172 10.854063 14.514231 8.489834 9.715261 48 H 7.107574 9.835922 12.359838 6.139594 8.008475 6 7 8 9 10 6 N 0.000000 7 N 5.126898 0.000000 8 N 6.973436 2.255307 0.000000 9 N 7.611104 10.680492 12.748230 0.000000 10 C 3.200167 2.981598 4.423331 10.324803 0.000000 11 C 2.490239 4.472453 5.863311 10.042294 1.558599 12 C 3.541231 2.429310 3.603095 10.334455 1.548933 13 C 4.650007 3.362066 4.201283 11.772540 1.536012 14 C 3.032881 5.406398 6.925540 10.122339 2.553259 15 C 1.296654 4.929667 6.483988 8.868018 2.546136 16 C 5.507930 4.198661 4.377099 12.877833 2.574836 17 C 5.473218 3.653239 4.519138 12.161088 2.547703 18 C 1.378992 6.022139 7.793603 6.865182 4.407849 19 C 6.840791 5.094333 4.849017 14.176875 3.864532 20 C 6.812754 4.642362 4.977042 13.517864 3.841982 21 C 6.040682 2.199888 1.322737 12.280499 3.533175 22 C 2.313651 6.499040 7.976479 7.768109 4.789619 23 C 7.379223 5.254937 5.111222 14.443809 4.328870 24 C 2.457148 6.729916 8.657642 5.389704 5.510397 25 C 6.436817 1.322013 1.355127 11.784952 4.084808 26 C 3.735494 7.964055 9.807256 4.831774 6.813821 27 C 2.838211 6.450319 8.552924 4.833434 5.537762 28 C 4.872701 8.807776 10.731148 3.509084 7.905298 29 C 4.220966 7.461154 9.593823 3.510732 6.830966 30 C 5.068041 8.584747 10.634960 2.595290 7.914012 31 C 6.469445 9.714125 11.780056 1.159790 9.235007 32 H 3.327488 4.962620 5.977129 10.938247 2.141368 33 H 2.951498 2.718515 4.199877 9.345424 2.163476 34 H 3.976321 3.304518 3.917400 10.975208 2.197464 35 H 2.803766 5.331233 7.108109 9.337682 2.827459 36 H 4.066474 5.510927 6.830770 11.083755 2.770463 37 H 3.275008 6.411618 7.883261 10.192340 3.500292 38 H 3.764307 1.996870 4.087491 9.635968 1.934687 39 H 5.242355 3.554706 4.842239 11.456429 2.710672 40 H 7.576868 5.913975 5.370750 15.019890 4.726423 41 H 7.552463 5.229933 5.584476 13.925199 4.710794 42 H 6.364402 3.227649 2.151829 12.875901 3.923152 43 H 3.355993 7.346569 8.722834 7.733456 5.805884 44 H 7.160235 2.101066 2.149709 11.985149 4.924148 45 H 4.091069 8.422477 10.118405 5.633872 7.122904 46 H 2.466965 5.636464 7.806051 5.652138 4.733004 47 H 5.836151 9.788826 11.652414 3.490276 8.894209 48 H 4.853315 7.544971 9.732696 3.492902 7.143007 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078677 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849588 4.491620 17 C 3.561991 3.642070 1.394810 3.622535 4.909165 18 C 3.672101 4.400825 5.887069 4.292277 2.217468 19 C 4.449645 4.387738 2.448794 4.871439 5.830568 20 C 4.739866 4.801619 2.438290 4.685710 6.164758 21 C 4.828278 2.528849 3.454656 6.032434 5.409217 22 C 3.915571 4.543224 6.178596 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197872 6.527209 24 C 4.939033 5.509488 7.016591 5.349864 3.585025 25 C 5.612301 3.474088 4.081518 6.530613 6.170596 26 C 6.159484 6.689242 8.322414 6.587521 4.722764 27 C 5.220291 5.693098 7.001644 5.434501 4.122909 28 C 7.352162 7.800736 9.418725 7.671507 5.972014 29 C 6.581478 6.962043 8.269270 6.702048 5.507723 30 C 7.534777 7.920654 9.396828 7.722610 6.301284 31 C 8.915412 9.243603 10.698147 9.036401 7.718568 32 H 1.093615 2.824081 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062786 35 H 2.166128 4.185473 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446979 37 H 2.164007 4.705902 4.020408 1.092515 2.726576 38 H 3.223503 2.422060 2.716990 3.776156 3.753190 39 H 3.745539 3.883468 2.129417 3.619041 4.932959 40 H 5.164521 5.067023 3.424223 5.655717 6.474242 41 H 5.619641 5.710779 3.422446 5.384837 7.020061 42 H 4.984793 2.864844 3.749559 6.270967 5.561883 43 H 4.950746 5.414060 7.177970 5.814504 3.496235 44 H 6.468158 4.457167 4.879809 7.254313 7.021538 45 H 6.339682 6.909277 8.604570 6.862925 4.847302 46 H 4.573969 5.045196 6.138857 4.715799 3.720025 47 H 8.288873 8.727460 10.410881 8.628965 6.866787 48 H 7.047602 7.361144 8.504316 7.054807 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793876 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154203 6.828281 4.223151 4.787208 22 C 6.651570 7.277221 1.367455 8.006412 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766028 1.475713 9.249702 9.138943 25 C 4.674014 4.182133 7.305871 5.286759 4.844210 26 C 9.119993 9.130662 2.510379 10.485502 10.497982 27 C 8.066278 7.523135 2.483068 9.373296 8.901621 28 C 10.307850 10.118172 3.780685 11.666207 11.498526 29 C 9.384180 8.687931 3.762728 10.673079 10.054908 30 C 10.427971 9.922271 4.269927 11.753242 11.299918 31 C 11.775239 11.141325 5.705403 13.085549 12.508584 32 H 2.753706 3.842852 4.310542 3.980997 4.812569 33 H 4.137417 4.473398 3.607825 5.461304 5.725704 34 H 2.924686 4.164681 4.682049 4.205564 5.163172 35 H 4.574983 3.832641 4.105480 5.597489 4.991549 36 H 3.392016 2.997363 5.355277 4.177794 3.849482 37 H 4.569207 4.624480 4.322830 5.536289 5.579585 38 H 3.998266 2.880395 4.907304 5.047643 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400898 4.638280 7.077420 4.050055 5.152033 43 H 7.568295 8.314300 2.211832 8.912770 9.570698 44 H 5.558712 4.721627 8.034110 6.054352 5.274921 45 H 9.259389 9.532731 2.740655 10.625307 10.872732 46 H 7.287519 6.551007 2.670796 8.552479 7.921236 47 H 11.248262 11.153818 4.655688 12.614229 12.531878 48 H 9.708722 8.758031 4.630041 10.943849 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794288 8.840246 0.000000 24 C 7.829259 2.538728 9.780060 0.000000 25 C 2.089990 7.711094 5.337755 8.006606 0.000000 26 C 8.953573 3.033742 11.087589 1.400236 9.207900 27 C 7.896507 3.763317 9.716029 1.400044 7.711890 28 C 9.981725 4.413859 12.185013 2.421472 10.024055 29 C 9.042086 4.946633 10.945729 2.421408 8.664219 30 C 10.022834 5.209765 12.122484 2.794416 9.778685 31 C 11.253617 6.621350 13.393871 4.229915 10.857543 32 H 4.831871 4.222487 4.841601 5.693525 5.970050 33 H 3.241121 3.836207 6.112126 4.600683 3.883502 34 H 2.645704 4.503999 5.151886 5.938407 4.135604 35 H 6.340305 4.877274 5.743000 4.911796 6.511197 36 H 6.021306 5.792504 4.343432 6.409700 6.494502 37 H 6.910459 4.659531 5.958468 5.393189 7.551616 38 H 3.708022 5.652601 5.092816 5.579104 3.189905 39 H 4.607735 7.257090 3.370056 7.384759 4.200474 40 H 4.708906 8.511654 2.161045 9.969467 6.012570 41 H 5.595787 9.416789 2.143682 9.809144 5.324039 42 H 1.080353 6.922715 4.875022 8.198048 3.149385 43 H 7.616021 1.079835 9.810051 2.943347 8.514827 44 H 3.134032 8.550237 5.900662 8.599080 1.080329 45 H 9.170578 2.746966 11.342240 2.161771 9.649682 46 H 7.207786 4.023321 8.800278 2.145806 6.904844 47 H 10.881949 5.078144 13.181352 3.404476 10.986241 48 H 9.309537 5.884901 11.086385 3.404585 8.693398 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523542 8.389466 33 H 5.741842 4.807046 6.813697 6.044056 6.944269 34 H 7.004603 6.341913 8.210340 7.650915 8.496054 35 H 6.206991 4.750926 7.156709 5.931163 7.039594 36 H 7.668297 6.413792 8.735326 7.651661 8.729701 37 H 6.494829 5.649362 7.607943 6.895973 7.784587 38 H 6.938037 5.164348 7.776953 6.238498 7.474519 39 H 8.777684 6.964126 9.657511 8.036333 9.329509 40 H 11.147363 10.200558 12.376781 11.527555 12.552401 41 H 11.190842 9.444739 12.118786 10.519539 11.815030 42 H 9.254213 8.431691 10.364954 9.635271 10.539037 43 H 2.931801 4.299629 4.260699 5.300778 5.285367 44 H 9.803775 8.154076 10.512487 8.987023 10.140314 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257894 3.317149 0.000000 34 H 9.859945 2.596392 1.778836 0.000000 35 H 8.288821 3.058564 4.272304 4.725598 0.000000 36 H 10.016840 2.494692 4.740902 4.534351 1.776170 37 H 9.103437 2.476313 4.895686 4.856778 1.774556 38 H 8.640456 4.034845 2.565179 3.477634 3.474085 39 H 10.479689 4.295673 4.508389 4.620574 3.509667 40 H 13.911374 4.513897 6.141293 4.680250 6.475774 41 H 12.960235 5.787046 6.573646 6.163895 5.544896 42 H 11.818307 4.753976 3.635545 2.542193 6.738444 43 H 6.625759 5.158462 4.667453 5.278377 5.935433 44 H 11.123713 6.907356 4.773285 5.187207 7.119066 45 H 4.584178 6.831618 6.000099 7.059230 6.641285 46 H 4.599205 5.581953 4.261054 5.806792 3.945519 47 H 2.674588 8.949796 7.729728 9.069284 8.158038 48 H 2.675619 8.054464 6.494049 8.154252 6.175015 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131726 4.675449 2.403590 0.000000 40 H 4.990396 6.194775 6.024045 4.948079 0.000000 41 H 4.508953 6.276575 4.742867 2.495743 4.297129 42 H 6.247711 7.042045 4.524317 5.262445 4.303729 43 H 6.831707 5.626777 6.640861 8.315174 9.350492 44 H 7.181756 8.308142 3.714359 4.576920 6.810724 45 H 7.950989 6.659824 7.492076 9.290214 11.199499 46 H 5.617913 5.090109 4.205284 5.936278 9.431957 47 H 9.705041 8.495823 8.823669 10.718790 13.287658 48 H 7.919627 7.341646 6.292786 8.001156 11.855551 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459959 7.592920 0.000000 44 H 5.556145 4.165025 9.356895 0.000000 45 H 11.634945 9.349080 2.297755 10.327130 0.000000 46 H 8.420653 7.811967 4.764493 7.317474 4.293871 47 H 13.172279 11.218702 4.718795 11.484629 2.456188 48 H 10.454770 9.996522 6.316757 8.892950 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624619014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203178415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 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 2.22D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000327 -0.000002634 -0.000001735 2 9 0.000000237 -0.000001798 -0.000000409 3 9 -0.000000172 0.000001438 0.000000101 4 8 -0.000000183 0.000001231 0.000000455 5 7 0.000000144 -0.000000811 0.000002488 6 7 0.000000061 -0.000000335 -0.000001194 7 7 -0.000000091 0.000000407 0.000003120 8 7 0.000000120 -0.000000671 0.000004233 9 7 -0.000000177 0.000001618 -0.000000097 10 6 0.000000015 0.000000164 0.000000091 11 6 0.000000013 -0.000000318 -0.000001410 12 6 0.000000173 -0.000001049 0.000001146 13 6 -0.000000056 0.000000491 0.000000043 14 6 -0.000000123 0.000000908 -0.000002431 15 6 0.000000116 -0.000000909 -0.000001437 16 6 0.000000046 -0.000000496 -0.000000148 17 6 -0.000000249 0.000001793 0.000000315 18 6 0.000000098 -0.000001156 -0.000001333 19 6 0.000000048 -0.000000203 -0.000000156 20 6 -0.000000282 0.000002144 0.000000336 21 6 0.000000209 -0.000001263 0.000003110 22 6 0.000000337 -0.000002489 -0.000001553 23 6 -0.000000183 0.000001141 0.000000061 24 6 0.000000081 -0.000000575 -0.000001035 25 6 -0.000000053 0.000000504 0.000004225 26 6 0.000000182 -0.000001320 -0.000001360 27 6 -0.000000103 0.000000780 -0.000000490 28 6 0.000000110 -0.000000804 -0.000001166 29 6 -0.000000152 0.000001380 -0.000000169 30 6 -0.000000023 0.000000597 -0.000000585 31 6 -0.000000293 0.000001120 -0.000000228 32 1 0.000000137 -0.000001105 -0.000001747 33 1 0.000000160 -0.000001138 0.000001253 34 1 0.000000278 -0.000002017 0.000000761 35 1 -0.000000244 0.000001689 -0.000002110 36 1 -0.000000188 0.000001334 -0.000002419 37 1 -0.000000093 0.000000549 -0.000003449 38 1 -0.000000192 0.000001380 0.000001434 39 1 -0.000000342 0.000002581 0.000000495 40 1 0.000000130 -0.000000999 -0.000000355 41 1 -0.000000432 0.000003184 0.000000512 42 1 0.000000338 -0.000002264 0.000002732 43 1 0.000000442 -0.000003334 -0.000001668 44 1 -0.000000130 0.000001222 0.000004966 45 1 0.000000311 -0.000002354 -0.000001845 46 1 -0.000000196 0.000001377 -0.000000206 47 1 0.000000172 -0.000001373 -0.000001388 48 1 -0.000000330 0.000002382 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001369 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 0.000000077 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 162 163 211 245 DE= -1.46D-11 DEPred=-1.69D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00154 0.00277 0.00464 0.00522 0.00565 Eigenvalues --- 0.00674 0.01015 0.01152 0.01506 0.01712 Eigenvalues --- 0.01754 0.01849 0.01892 0.02071 0.02100 Eigenvalues --- 0.02131 0.02151 0.02178 0.02191 0.02199 Eigenvalues --- 0.02212 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02312 0.02367 0.02440 0.02502 Eigenvalues --- 0.02534 0.02768 0.02960 0.03968 0.04521 Eigenvalues --- 0.04971 0.05301 0.05553 0.05602 0.05642 Eigenvalues --- 0.05681 0.05854 0.06499 0.06761 0.07215 Eigenvalues --- 0.07998 0.08259 0.08589 0.09278 0.12530 Eigenvalues --- 0.13217 0.14386 0.14931 0.15486 0.15571 Eigenvalues --- 0.15912 0.15947 0.15991 0.16004 0.16023 Eigenvalues --- 0.16048 0.16062 0.16129 0.16384 0.16636 Eigenvalues --- 0.17438 0.19357 0.19871 0.21575 0.21858 Eigenvalues --- 0.22139 0.22625 0.22805 0.23195 0.23789 Eigenvalues --- 0.24247 0.24282 0.24455 0.24974 0.25130 Eigenvalues --- 0.25277 0.25512 0.25961 0.26567 0.27408 Eigenvalues --- 0.28296 0.29677 0.30048 0.31825 0.32393 Eigenvalues --- 0.32851 0.33413 0.33768 0.34377 0.34525 Eigenvalues --- 0.34642 0.34699 0.34817 0.35102 0.35366 Eigenvalues --- 0.35493 0.35524 0.35571 0.35587 0.35661 Eigenvalues --- 0.35741 0.35787 0.36077 0.36186 0.36859 Eigenvalues --- 0.37273 0.40014 0.41866 0.42173 0.42899 Eigenvalues --- 0.43177 0.43754 0.44825 0.45904 0.46462 Eigenvalues --- 0.46680 0.47207 0.47451 0.47753 0.47899 Eigenvalues --- 0.49224 0.49790 0.50387 0.51141 0.51362 Eigenvalues --- 0.53318 0.53651 0.54983 0.56089 0.62246 Eigenvalues --- 0.65011 0.67082 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.62889817D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62311 0.37689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 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0.00000 1.92823 A55 2.14119 -0.00000 -0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 -0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 -0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 -0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 -0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 -0.00000 -0.00000 2.10685 A73 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-3.13860 D115 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.427416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710310 2.595258 2 9 0 -3.549841 -0.978265 1.772317 3 9 0 -6.993174 -0.952025 -1.392062 4 8 0 -0.814881 0.230124 -1.271331 5 7 0 -2.110124 2.017351 0.699255 6 7 0 1.553254 -1.056705 0.251091 7 7 0 -1.842836 2.724450 -0.423161 8 7 0 -3.649953 3.570790 0.627764 9 7 0 8.624556 1.003969 -1.667039 10 6 0 -1.512285 -0.225087 -0.138756 11 6 0 -0.879970 -1.585507 0.283931 12 6 0 -1.358443 0.815110 0.998573 13 6 0 -2.998291 -0.432517 -0.467528 14 6 0 -0.816991 -2.562775 -0.894345 15 6 0 0.486863 -1.414885 0.895940 16 6 0 -3.943201 -0.794331 0.490842 17 6 0 -3.470590 -0.256769 -1.768121 18 6 0 2.655289 -0.987980 1.077175 19 6 0 -5.286949 -0.974771 0.214088 20 6 0 -4.810326 -0.427858 -2.099021 21 6 0 -3.193807 2.528149 1.301903 22 6 0 2.412473 -1.306121 2.384754 23 6 0 -5.696810 -0.783875 -1.096161 24 6 0 3.949638 -0.574727 0.501319 25 6 0 -2.793072 3.643557 -0.419531 26 6 0 5.148119 -0.723135 1.210034 27 6 0 3.983991 -0.018761 -0.783144 28 6 0 6.352236 -0.316834 0.657981 29 6 0 5.183030 0.389008 -1.346159 30 6 0 6.372930 0.242746 -0.624805 31 6 0 7.618208 0.663566 -1.201738 32 1 0 -1.533995 -2.002953 1.054635 33 1 0 -0.303040 1.077077 1.095231 34 1 0 -1.721752 0.427234 1.949173 35 1 0 -0.154812 -2.176413 -1.669805 36 1 0 -1.811687 -2.712798 -1.320757 37 1 0 -0.436233 -3.529544 -0.556752 38 1 0 -1.005264 1.178585 -1.369872 39 1 0 -2.756044 0.015005 -2.535246 40 1 0 -5.984593 -1.252120 0.993826 41 1 0 -5.164884 -0.289035 -3.112981 42 1 0 -3.601881 2.117693 2.214134 43 1 0 3.096827 -1.312763 3.220014 44 1 0 -2.862590 4.390574 -1.196862 45 1 0 5.149728 -1.170932 2.197661 46 1 0 3.056703 0.090718 -1.332893 47 1 0 7.276213 -0.436360 1.212101 48 1 0 5.201999 0.821266 -2.340158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603185 4.266615 6.291531 0.000000 5 N 5.071057 3.492558 6.085637 2.958892 0.000000 6 N 2.560267 5.325586 8.703582 3.095442 4.803229 7 N 5.961676 4.630777 6.401657 2.828029 1.353237 8 N 7.154710 4.691900 5.976008 4.775379 2.188461 9 N 9.349833 12.805247 15.742141 9.479366 11.039005 10 C 3.851530 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370362 2.391567 3.829668 12 C 3.661405 2.935489 6.370878 2.406269 1.449137 13 C 5.012194 2.370433 4.133248 2.419189 2.855184 14 C 3.922267 4.134033 6.402146 2.818228 5.018894 15 C 1.745966 4.153752 7.835825 3.016232 4.308511 16 C 5.231401 1.353050 3.587831 3.733784 3.362909 17 C 6.247531 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243953 9.959481 4.363638 5.646591 19 C 6.538402 2.333588 2.343382 4.863911 4.390945 20 C 7.394974 4.108410 2.353587 4.132988 4.593526 21 C 5.937422 3.555698 5.814142 4.190674 1.341070 22 C 1.716224 6.002646 10.141791 5.113005 5.860056 23 C 7.493171 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617117 11.111813 5.146913 6.593843 25 C 7.096617 5.170893 6.301274 4.036128 2.088695 26 C 4.708263 8.719850 12.419110 6.528648 7.775169 27 C 4.968185 8.013093 11.033582 4.830057 6.594050 28 C 6.082094 9.986510 13.516883 7.442377 8.778477 29 C 6.286814 9.373227 12.249916 6.000482 7.747601 30 C 6.761083 10.280975 13.441313 7.216840 8.767243 31 C 8.192487 11.673300 14.701661 8.444507 10.004346 32 H 2.777005 2.372486 6.073995 3.303616 4.076893 33 H 3.338430 3.901871 7.420362 2.565136 2.075202 34 H 3.336914 2.312707 6.391721 3.351554 2.059515 35 H 4.386455 4.980963 6.952659 2.527032 5.198398 36 H 4.789857 3.949291 5.472953 3.107549 5.152070 37 H 3.830227 4.650607 7.094704 3.845660 5.928533 38 H 5.213116 4.582601 6.355711 0.972386 2.491090 39 H 6.453395 4.491303 4.493917 2.326343 3.858574 40 H 6.945156 2.570810 2.607633 5.835572 5.078161 41 H 8.347629 5.191295 2.596876 4.752234 5.402233 42 H 5.814311 3.127757 5.824833 4.845488 2.128442 43 H 2.453392 6.810721 11.099977 6.152572 6.675045 44 H 8.044167 6.173554 6.755975 4.637672 3.129482 45 H 4.442693 8.712092 12.664285 7.040840 8.069438 46 H 4.894767 7.377769 10.104001 3.874582 5.876873 47 H 6.784173 10.854076 14.514234 8.489843 9.715299 48 H 7.107572 9.835928 12.359842 6.139599 8.008482 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973447 2.255306 0.000000 9 N 7.611104 10.680524 12.748265 0.000000 10 C 3.200172 2.981597 4.423332 10.324813 0.000000 11 C 2.490238 4.472452 5.863313 10.042294 1.558599 12 C 3.541243 2.429310 3.603095 10.334477 1.548933 13 C 4.650010 3.362066 4.201285 11.772548 1.536012 14 C 3.032875 5.406396 6.925540 10.122328 2.553259 15 C 1.296654 4.929668 6.483990 8.868018 2.546136 16 C 5.507933 4.198661 4.377102 12.877842 2.574836 17 C 5.473218 3.653240 4.519142 12.161094 2.547703 18 C 1.378992 6.022149 7.793615 6.865182 4.407853 19 C 6.840793 5.094334 4.849021 14.176882 3.864532 20 C 6.812754 4.642364 4.977048 13.517868 3.841982 21 C 6.040694 2.199887 1.322737 12.280531 3.533176 22 C 2.313651 6.499042 7.976483 7.768108 4.789620 23 C 7.379224 5.254939 5.111228 14.443815 4.328870 24 C 2.457148 6.729933 8.657661 5.389704 5.510404 25 C 6.436828 1.322013 1.355127 11.784987 4.084808 26 C 3.735492 7.964084 9.807289 4.831774 6.813830 27 C 2.838213 6.450327 8.552932 4.833434 5.537767 28 C 4.872699 8.807809 10.731185 3.509084 7.905308 29 C 4.220968 7.461168 9.593837 3.510731 6.830972 30 C 5.068041 8.584773 10.634989 2.595290 7.914020 31 C 6.469445 9.714154 11.780089 1.159790 9.235017 32 H 3.327487 4.962621 5.977132 10.938246 2.141369 33 H 2.951512 2.718516 4.199876 9.345450 2.163476 34 H 3.976332 3.304518 3.917401 10.975230 2.197464 35 H 2.803761 5.331230 7.108107 9.337672 2.827457 36 H 4.066470 5.510928 6.830772 11.083746 2.770465 37 H 3.274996 6.411616 7.883262 10.192319 3.500292 38 H 3.764314 1.996869 4.087490 9.635986 1.934687 39 H 5.242355 3.554707 4.842243 11.456434 2.710672 40 H 7.576871 5.913976 5.370754 15.019899 4.726423 41 H 7.552462 5.229936 5.584482 13.925202 4.710794 42 H 6.364414 3.227649 2.151829 12.875932 3.923152 43 H 3.355993 7.346570 8.722837 7.733454 5.805884 44 H 7.160244 2.101066 2.149709 11.985185 4.924149 45 H 4.091065 8.422510 10.118444 5.633872 7.122913 46 H 2.466971 5.636457 7.806044 5.652138 4.733006 47 H 5.836149 9.788865 11.652460 3.490275 8.894220 48 H 4.853317 7.544978 9.732703 3.492902 7.143013 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869159 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849587 4.491621 17 C 3.561990 3.642071 1.394810 3.622531 4.909163 18 C 3.672101 4.400836 5.887072 4.292272 2.217468 19 C 4.449645 4.387738 2.448794 4.871437 5.830568 20 C 4.739864 4.801619 2.438290 4.685705 6.164757 21 C 4.828280 2.528849 3.454657 6.032435 5.409220 22 C 3.915571 4.543229 6.178598 4.770860 2.436467 23 C 5.074368 5.076031 2.792961 5.197869 6.527208 24 C 4.939033 5.509504 7.016596 5.349857 3.585025 25 C 5.612302 3.474089 4.081520 6.530612 6.170598 26 C 6.159482 6.689265 8.322421 6.587506 4.722762 27 C 5.220293 5.693106 7.001649 5.434501 4.122910 28 C 7.352159 7.800761 9.418732 7.671492 5.972013 29 C 6.581480 6.962055 8.269276 6.702046 5.507724 30 C 7.534777 7.920674 9.396835 7.722601 6.301284 31 C 8.915412 9.243625 10.698155 9.036390 7.718568 32 H 1.093615 2.824082 2.631998 2.150818 2.110658 33 H 2.842606 1.091717 3.462004 4.179841 2.621743 34 H 2.744587 1.089074 2.865165 4.224256 3.062790 35 H 2.166128 4.185472 3.545705 1.090457 2.752220 36 H 2.171153 4.246276 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726573 38 H 3.223503 2.422061 2.716990 3.776155 3.753190 39 H 3.745538 3.883468 2.129417 3.619037 4.932957 40 H 5.164521 5.067023 3.424223 5.655715 6.474243 41 H 5.619639 5.710780 3.422446 5.384832 7.020059 42 H 4.984795 2.864843 3.749560 6.270967 5.561886 43 H 4.950746 5.414063 7.177971 5.814504 3.496235 44 H 6.468159 4.457167 4.879811 7.254312 7.021539 45 H 6.339676 6.909303 8.604575 6.862905 4.847299 46 H 4.573974 5.045195 6.138859 4.715809 3.720028 47 H 8.288870 8.727489 10.410889 8.628946 6.866786 48 H 7.047606 7.361152 8.504321 7.054810 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989007 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501183 4.154206 6.828294 4.223155 4.787212 22 C 6.651573 7.277220 1.367455 8.006415 8.546602 23 C 2.365128 2.384413 8.632647 1.386066 1.385038 24 C 7.895900 7.766031 1.475713 9.249707 9.138944 25 C 4.674016 4.182137 7.305881 5.286762 4.844215 26 C 9.120000 9.130665 2.510379 10.485508 10.497984 27 C 8.066283 7.523138 2.483067 9.373300 8.901624 28 C 10.307859 10.118176 3.780685 11.666214 11.498529 29 C 9.384186 8.687935 3.762728 10.673084 10.054911 30 C 10.427979 9.922276 4.269927 11.753248 11.299921 31 C 11.775248 11.141330 5.705403 13.085556 12.508588 32 H 2.753707 3.842852 4.310542 3.980997 4.812569 33 H 4.137417 4.473399 3.607838 5.461304 5.725705 34 H 2.924686 4.164681 4.682061 4.205564 5.163172 35 H 4.574979 3.832634 4.105476 5.597484 4.991541 36 H 3.392014 2.997361 5.355273 4.177790 3.849478 37 H 4.569208 4.624477 4.322820 5.536289 5.579582 38 H 3.998265 2.880395 4.907310 5.047643 4.194140 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400900 4.638282 7.077433 4.050058 5.152036 43 H 7.568298 8.314299 2.211831 8.912773 9.570698 44 H 5.558714 4.721631 8.034119 6.054356 5.274926 45 H 9.259396 9.532733 2.740655 10.625313 10.872733 46 H 7.287521 6.551009 2.670796 8.552481 7.921238 47 H 11.248271 11.153822 4.655688 12.614236 12.531880 48 H 9.708727 8.758035 4.630040 10.943854 10.092824 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794292 8.840247 0.000000 24 C 7.829278 2.538728 9.780063 0.000000 25 C 2.089991 7.711097 5.337760 8.006624 0.000000 26 C 8.953604 3.033744 11.087593 1.400236 9.207931 27 C 7.896516 3.763315 9.716033 1.400044 7.711898 28 C 9.981759 4.413860 12.185017 2.421472 10.024090 29 C 9.042100 4.946631 10.945733 2.421408 8.664233 30 C 10.022860 5.209764 12.122489 2.794416 9.778713 31 C 11.253647 6.621349 13.393876 4.229915 10.857575 32 H 4.831874 4.222487 4.841601 5.693524 5.970052 33 H 3.241120 3.836210 6.112127 4.600702 3.883501 34 H 2.645705 4.504005 5.151886 5.938423 4.135604 35 H 6.340304 4.877275 5.742993 4.911790 6.511194 36 H 6.021307 5.792502 4.343428 6.409694 6.494504 37 H 6.910460 4.659528 5.958466 5.393174 7.551616 38 H 3.708022 5.652601 5.092816 5.579114 3.189904 39 H 4.607737 7.257089 3.370056 7.384760 4.200477 40 H 4.708910 8.511658 2.161045 9.969472 6.012574 41 H 5.595791 9.416788 2.143682 9.809144 5.324045 42 H 1.080353 6.922721 4.875026 8.198067 3.149385 43 H 7.616025 1.079835 9.810053 2.943346 8.514829 44 H 3.134033 8.550239 5.900667 8.599098 1.080329 45 H 9.170615 2.746971 11.342242 2.161771 9.649719 46 H 7.207781 4.023318 8.800280 2.145806 6.904836 47 H 10.881990 5.078146 13.181357 3.404476 10.986285 48 H 9.309545 5.884898 11.086389 3.404585 8.693405 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805346 6.145130 8.074216 7.523544 8.389466 33 H 5.741871 4.807056 6.813727 6.044071 6.944293 34 H 7.004627 6.341922 8.210365 7.650927 8.496073 35 H 6.206978 4.750928 7.156695 5.931162 7.039585 36 H 7.668284 6.413794 8.735313 7.651661 8.729693 37 H 6.494803 5.649357 7.607917 6.895965 7.784568 38 H 6.938053 5.164354 7.776971 6.238508 7.474534 39 H 8.777686 6.964128 9.657514 8.036337 9.329513 40 H 11.147370 10.200562 12.376789 11.527560 12.552408 41 H 11.190842 9.444740 12.118787 10.519541 11.815031 42 H 9.254244 8.431700 10.364988 9.635285 10.539063 43 H 2.931805 4.299625 4.260701 5.300774 5.285365 44 H 9.803807 8.154083 10.512523 8.987036 10.140342 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257919 3.317149 0.000000 34 H 9.859967 2.596393 1.778836 0.000000 35 H 8.288812 3.058564 4.272305 4.725598 0.000000 36 H 10.016832 2.494691 4.740904 4.534351 1.776170 37 H 9.103417 2.476314 4.895686 4.856780 1.774556 38 H 8.640473 4.034845 2.565181 3.477635 3.474081 39 H 10.479693 4.295673 4.508390 4.620574 3.509659 40 H 13.911382 4.513898 6.141293 4.680249 6.475770 41 H 12.960237 5.787046 6.573647 6.163896 5.544888 42 H 11.818336 4.753979 3.635544 2.542193 6.738443 43 H 6.625757 5.158463 4.667455 5.278383 5.935434 44 H 11.123746 6.907358 4.773285 5.187207 7.119063 45 H 4.584178 6.831612 6.000132 7.059258 6.641267 46 H 4.599205 5.581958 4.261051 5.806792 3.945531 47 H 2.674588 8.949792 7.729763 9.069313 8.158021 48 H 2.675619 8.054467 6.494058 8.154259 6.175020 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811595 0.000000 39 H 3.131725 4.675445 2.403590 0.000000 40 H 4.990393 6.194776 6.024045 4.948079 0.000000 41 H 4.508950 6.276571 4.742867 2.495743 4.297129 42 H 6.247711 7.042047 4.524317 5.262446 4.303732 43 H 6.831706 5.626775 6.640860 8.315172 9.350496 44 H 7.181758 8.308142 3.714359 4.576923 6.810728 45 H 7.950970 6.659790 7.492093 9.290215 11.199506 46 H 5.617924 5.090117 4.205282 5.936279 9.431960 47 H 9.705023 8.495791 8.823690 10.718793 13.287667 48 H 7.919633 7.341645 6.292793 8.001160 11.855556 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459958 7.592925 0.000000 44 H 5.556151 4.165025 9.356896 0.000000 45 H 11.634943 9.349118 2.297766 10.327167 0.000000 46 H 8.420655 7.811963 4.764486 7.317465 4.293870 47 H 13.172280 11.218743 4.718799 11.484673 2.456188 48 H 10.454774 9.996529 6.316751 8.892956 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628124 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618533885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197093407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2443 948. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000342 -0.000002765 -0.000001841 2 9 0.000000231 -0.000001815 -0.000000429 3 9 -0.000000244 0.000001461 0.000000092 4 8 -0.000000123 0.000001277 0.000000401 5 7 0.000000105 -0.000000619 0.000002422 6 7 0.000000063 -0.000000199 -0.000001166 7 7 0.000000025 0.000000442 0.000003081 8 7 0.000000158 -0.000000562 0.000004317 9 7 -0.000000332 0.000001637 -0.000000011 10 6 -0.000000035 0.000000058 0.000000087 11 6 0.000000027 -0.000000240 -0.000001395 12 6 0.000000149 -0.000001059 0.000001075 13 6 -0.000000086 0.000000467 -0.000000003 14 6 -0.000000151 0.000000830 -0.000002434 15 6 0.000000116 -0.000000988 -0.000001332 16 6 0.000000071 -0.000000518 -0.000000106 17 6 -0.000000222 0.000001812 0.000000341 18 6 0.000000125 -0.000001135 -0.000001291 19 6 0.000000016 -0.000000187 -0.000000163 20 6 -0.000000335 0.000002148 0.000000325 21 6 0.000000173 -0.000001409 0.000003092 22 6 0.000000360 -0.000002466 -0.000001575 23 6 -0.000000077 0.000001164 0.000000074 24 6 0.000000082 -0.000000553 -0.000001029 25 6 -0.000000061 0.000000270 0.000004245 26 6 0.000000169 -0.000001273 -0.000001375 27 6 -0.000000131 0.000000717 -0.000000497 28 6 0.000000014 -0.000000713 -0.000000912 29 6 -0.000000289 0.000001237 -0.000000306 30 6 -0.000000195 0.000000553 -0.000000482 31 6 0.000000170 0.000001215 -0.000000461 32 1 0.000000152 -0.000001065 -0.000001728 33 1 0.000000172 -0.000001153 0.000001230 34 1 0.000000268 -0.000001988 0.000000772 35 1 -0.000000240 0.000001676 -0.000002100 36 1 -0.000000200 0.000001345 -0.000002430 37 1 -0.000000111 0.000000543 -0.000003452 38 1 -0.000000189 0.000001405 0.000001451 39 1 -0.000000341 0.000002567 0.000000492 40 1 0.000000133 -0.000000991 -0.000000345 41 1 -0.000000432 0.000003196 0.000000514 42 1 0.000000307 -0.000002219 0.000002796 43 1 0.000000451 -0.000003341 -0.000001696 44 1 -0.000000130 0.000001211 0.000004993 45 1 0.000000290 -0.000002261 -0.000001788 46 1 -0.000000144 0.000001234 -0.000000276 47 1 0.000000191 -0.000001235 -0.000001326 48 1 -0.000000293 0.000002286 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000110 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 162 163 211 246 DE= 6.59D-11 DEPred=-2.43D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00087 0.00169 0.00288 0.00485 0.00547 Eigenvalues --- 0.00650 0.01009 0.01160 0.01497 0.01627 Eigenvalues --- 0.01763 0.01817 0.01883 0.02040 0.02099 Eigenvalues --- 0.02134 0.02152 0.02182 0.02191 0.02195 Eigenvalues --- 0.02213 0.02220 0.02238 0.02262 0.02271 Eigenvalues --- 0.02282 0.02293 0.02333 0.02393 0.02490 Eigenvalues --- 0.02539 0.02773 0.02838 0.03980 0.04363 Eigenvalues --- 0.04983 0.05293 0.05580 0.05616 0.05661 Eigenvalues --- 0.05685 0.05867 0.06517 0.06801 0.07238 Eigenvalues --- 0.08053 0.08261 0.08669 0.09279 0.12549 Eigenvalues --- 0.13292 0.14615 0.14989 0.15501 0.15582 Eigenvalues --- 0.15907 0.15952 0.15991 0.16004 0.16021 Eigenvalues --- 0.16047 0.16065 0.16135 0.16406 0.16580 Eigenvalues --- 0.17471 0.19650 0.21008 0.21491 0.21837 Eigenvalues --- 0.22162 0.22699 0.22809 0.23189 0.23796 Eigenvalues --- 0.24251 0.24450 0.24523 0.24973 0.25127 Eigenvalues --- 0.25289 0.25514 0.25964 0.26704 0.27416 Eigenvalues --- 0.28346 0.29721 0.30329 0.31824 0.32409 Eigenvalues --- 0.32865 0.33712 0.33915 0.34388 0.34531 Eigenvalues --- 0.34671 0.34726 0.34839 0.35217 0.35358 Eigenvalues --- 0.35500 0.35535 0.35585 0.35625 0.35683 Eigenvalues --- 0.35740 0.35926 0.36094 0.36223 0.36991 Eigenvalues --- 0.37360 0.39960 0.41880 0.42201 0.42940 Eigenvalues --- 0.43235 0.43811 0.45036 0.45928 0.46557 Eigenvalues --- 0.46686 0.47300 0.47582 0.47811 0.47937 Eigenvalues --- 0.49667 0.49800 0.50562 0.51260 0.51547 Eigenvalues --- 0.53384 0.53697 0.55035 0.56162 0.62402 Eigenvalues --- 0.65023 0.67354 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.27592335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45610 0.54390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 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3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000025 0.000004 NO Predicted change in Energy=-3.074839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710357 2.595247 2 9 0 -3.549834 -0.978252 1.772323 3 9 0 -6.993184 -0.951992 -1.392036 4 8 0 -0.814880 0.230100 -1.271346 5 7 0 -2.110097 2.017345 0.699241 6 7 0 1.553247 -1.056717 0.251089 7 7 0 -1.842811 2.724439 -0.423179 8 7 0 -3.649916 3.570795 0.627754 9 7 0 8.624534 1.004036 -1.667015 10 6 0 -1.512281 -0.225101 -0.138765 11 6 0 -0.879976 -1.585524 0.283926 12 6 0 -1.358424 0.815099 0.998559 13 6 0 -2.998291 -0.432519 -0.467528 14 6 0 -0.817006 -2.562797 -0.894346 15 6 0 0.486859 -1.414909 0.895934 16 6 0 -3.943198 -0.794320 0.490849 17 6 0 -3.470595 -0.256772 -1.768119 18 6 0 2.655283 -0.987998 1.077172 19 6 0 -5.286950 -0.974748 0.214103 20 6 0 -4.810335 -0.427849 -2.099011 21 6 0 -3.193773 2.528154 1.301894 22 6 0 2.412470 -1.306157 2.384747 23 6 0 -5.696816 -0.783854 -1.096144 24 6 0 3.949629 -0.574729 0.501321 25 6 0 -2.793040 3.643552 -0.419547 26 6 0 5.148110 -0.723120 1.210041 27 6 0 3.983981 -0.018762 -0.783142 28 6 0 6.352223 -0.316803 0.657993 29 6 0 5.183017 0.389022 -1.346152 30 6 0 6.372914 0.242778 -0.624792 31 6 0 7.618189 0.663617 -1.201720 32 1 0 -1.534003 -2.002962 1.054632 33 1 0 -0.303018 1.077058 1.095209 34 1 0 -1.721730 0.427230 1.949163 35 1 0 -0.154821 -2.176445 -1.669807 36 1 0 -1.811703 -2.712811 -1.320760 37 1 0 -0.436259 -3.529569 -0.556750 38 1 0 -1.005255 1.178563 -1.369889 39 1 0 -2.756051 0.014992 -2.535249 40 1 0 -5.984593 -1.252086 0.993847 41 1 0 -5.164898 -0.289028 -3.112969 42 1 0 -3.601845 2.117705 2.214129 43 1 0 3.096825 -1.312809 3.220006 44 1 0 -2.862557 4.390566 -1.196881 45 1 0 5.149721 -1.170917 2.197668 46 1 0 3.056693 0.090704 -1.332895 47 1 0 7.276199 -0.436315 1.212118 48 1 0 5.201983 0.821281 -2.340151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603197 4.266615 6.291530 0.000000 5 N 5.071072 3.492556 6.085635 2.958893 0.000000 6 N 2.560267 5.325575 8.703581 3.095437 4.803206 7 N 5.961694 4.630775 6.401654 2.828030 1.353237 8 N 7.154724 4.691895 5.976002 4.775380 2.188460 9 N 9.349833 12.805223 15.742134 9.479349 11.038943 10 C 3.851538 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116448 6.370364 2.391568 3.829668 12 C 3.661420 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134037 6.402154 2.818227 5.018895 15 C 1.745966 4.153747 7.835824 3.016236 4.308508 16 C 5.231401 1.353050 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620833 18 C 2.535068 6.243941 9.959478 4.363637 5.646571 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593525 21 C 5.937435 3.555694 5.814138 4.190674 1.341071 22 C 1.716224 6.002637 10.141788 5.113011 5.860052 23 C 7.493171 3.588235 1.340296 4.989198 4.892308 24 C 3.982660 7.617101 11.111809 5.146906 6.593808 25 C 7.096633 5.170890 6.301268 4.036129 2.088695 26 C 4.708263 8.719832 12.419107 6.528641 7.775129 27 C 4.968185 8.013076 11.033577 4.830045 6.594011 28 C 6.082093 9.986490 13.516878 7.442366 8.778428 29 C 6.286815 9.373206 12.249910 6.000468 7.747553 30 C 6.761083 10.280954 13.441307 7.216826 8.767191 31 C 8.192487 11.673277 14.701655 8.444492 10.004288 32 H 2.777003 2.372485 6.073993 3.303616 4.076893 33 H 3.338451 3.901871 7.420361 2.565136 2.075202 34 H 3.336924 2.312707 6.391721 3.351554 2.059514 35 H 4.386446 4.980968 6.952673 2.527035 5.198401 36 H 4.789851 3.949299 5.472963 3.107543 5.152070 37 H 3.830213 4.650607 7.094708 3.845661 5.928533 38 H 5.213131 4.582600 6.355710 0.972386 2.491091 39 H 6.453400 4.491303 4.493917 2.326342 3.858575 40 H 6.945153 2.570809 2.607633 5.835572 5.078158 41 H 8.347632 5.191295 2.596876 4.752234 5.402232 42 H 5.814321 3.127754 5.824830 4.845489 2.128442 43 H 2.453392 6.810711 11.099973 6.152580 6.675044 44 H 8.044185 6.173551 6.755967 4.637673 3.129481 45 H 4.442692 8.712077 12.664282 7.040835 8.069402 46 H 4.894769 7.377753 10.103997 3.874570 5.876840 47 H 6.784172 10.854055 14.514229 8.489833 9.715248 48 H 7.107573 9.835907 12.359835 6.139583 8.008433 6 7 8 9 10 6 N 0.000000 7 N 5.126888 0.000000 8 N 6.973424 2.255307 0.000000 9 N 7.611105 10.680460 12.748189 0.000000 10 C 3.200162 2.981598 4.423332 10.324793 0.000000 11 C 2.490239 4.472453 5.863311 10.042295 1.558599 12 C 3.541220 2.429310 3.603095 10.334429 1.548933 13 C 4.650004 3.362066 4.201284 11.772533 1.536012 14 C 3.032886 5.406398 6.925541 10.122351 2.553259 15 C 1.296654 4.929668 6.483986 8.868019 2.546136 16 C 5.507926 4.198659 4.377098 12.877824 2.574836 17 C 5.473217 3.653240 4.519141 12.161086 2.547703 18 C 1.378992 6.022133 7.793593 6.865182 4.407846 19 C 6.840788 5.094331 4.849016 14.176868 3.864532 20 C 6.812754 4.642363 4.977045 13.517863 3.841982 21 C 6.040670 2.199888 1.322737 12.280462 3.533175 22 C 2.313651 6.499043 7.976478 7.768108 4.789621 23 C 7.379222 5.254937 5.111223 14.443806 4.328870 24 C 2.457148 6.729901 8.657623 5.389704 5.510391 25 C 6.436807 1.322013 1.355127 11.784914 4.084808 26 C 3.735493 7.964047 9.807243 4.831774 6.813817 27 C 2.838212 6.450288 8.552890 4.833434 5.537751 28 C 4.872701 8.807761 10.731128 3.509084 7.905293 29 C 4.220967 7.461119 9.593783 3.510732 6.830955 30 C 5.068041 8.584721 10.634928 2.595290 7.914003 31 C 6.469445 9.714094 11.780019 1.159790 9.234998 32 H 3.327488 4.962621 5.977130 10.938248 2.141368 33 H 2.951483 2.718516 4.199877 9.345394 2.163476 34 H 3.976308 3.304517 3.917400 10.975182 2.197464 35 H 2.803770 5.331234 7.108111 9.337694 2.827460 36 H 4.066478 5.510926 6.830772 11.083766 2.770463 37 H 3.275017 6.411618 7.883262 10.192362 3.500292 38 H 3.764303 1.996871 4.087491 9.635952 1.934687 39 H 5.242355 3.554708 4.842243 11.456428 2.710671 40 H 7.576865 5.913973 5.370747 15.019882 4.726423 41 H 7.552464 5.229934 5.584480 13.925201 4.710794 42 H 6.364389 3.227649 2.151829 12.875864 3.923153 43 H 3.355992 7.346575 8.722836 7.733454 5.805886 44 H 7.160226 2.101066 2.149709 11.985110 4.924148 45 H 4.091067 8.422478 10.118402 5.633872 7.122904 46 H 2.466967 5.636424 7.806009 5.652138 4.732991 47 H 5.836151 9.788815 11.652399 3.490275 8.894205 48 H 4.853316 7.544926 9.732646 3.492902 7.142994 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849592 4.491618 17 C 3.561991 3.642071 1.394810 3.622535 4.909165 18 C 3.672101 4.400816 5.887067 4.292280 2.217468 19 C 4.449646 4.387738 2.448794 4.871443 5.830566 20 C 4.739865 4.801619 2.438290 4.685712 6.164758 21 C 4.828278 2.528849 3.454657 6.032435 5.409215 22 C 3.915571 4.543224 6.178596 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527208 24 C 4.939033 5.509473 7.016587 5.349870 3.585025 25 C 5.612302 3.474088 4.081518 6.530613 6.170596 26 C 6.159484 6.689232 8.322412 6.587523 4.722764 27 C 5.220292 5.693072 7.001637 5.434514 4.122909 28 C 7.352161 7.800722 9.418721 7.671511 5.972014 29 C 6.581479 6.962015 8.269263 6.702062 5.507723 30 C 7.534777 7.920632 9.396822 7.722620 6.301284 31 C 8.915413 9.243579 10.698141 9.036412 7.718568 32 H 1.093615 2.824082 2.631995 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179839 2.621739 34 H 2.744585 1.089074 2.865165 4.224255 3.062782 35 H 2.166127 4.185472 3.545712 1.090457 2.752220 36 H 2.171153 4.246275 2.708455 1.092591 3.446979 37 H 2.164008 4.705902 4.020409 1.092515 2.726577 38 H 3.223503 2.422061 2.716990 3.776155 3.753192 39 H 3.745538 3.883468 2.129417 3.619040 4.932960 40 H 5.164522 5.067022 3.424223 5.655722 6.474240 41 H 5.619640 5.710779 3.422446 5.384838 7.020062 42 H 4.984793 2.864844 3.749560 6.270968 5.561879 43 H 4.950746 5.414062 7.177970 5.814502 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021539 45 H 6.339680 6.909274 8.604568 6.862922 4.847301 46 H 4.573971 5.045164 6.138848 4.715817 3.720026 47 H 8.288873 8.727449 10.410878 8.628968 6.866787 48 H 7.047603 7.361112 8.504307 7.054825 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627310 6.793876 0.000000 19 C 1.383767 2.782775 7.989000 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501180 4.154205 6.828271 4.223150 4.787210 22 C 6.651567 7.277222 1.367455 8.006410 8.546602 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895889 7.766027 1.475713 9.249698 9.138942 25 C 4.674012 4.182135 7.305863 5.286757 4.844212 26 C 9.119989 9.130662 2.510379 10.485498 10.497982 27 C 8.066270 7.523133 2.483067 9.373290 8.901620 28 C 10.307845 10.118170 3.780685 11.666202 11.498526 29 C 9.384171 8.687928 3.762728 10.673072 10.054906 30 C 10.427963 9.922269 4.269927 11.753236 11.299917 31 C 11.775231 11.141322 5.705403 13.085542 12.508583 32 H 2.753705 3.842849 4.310542 3.980995 4.812566 33 H 4.137417 4.473398 3.607814 5.461303 5.725704 34 H 2.924686 4.164682 4.682037 4.205564 5.163173 35 H 4.574987 3.832645 4.105482 5.597494 4.991554 36 H 3.392022 2.997362 5.355279 4.177800 3.849483 37 H 4.569209 4.624479 4.322837 5.536292 5.579585 38 H 3.998265 2.880395 4.907303 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644312 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400898 4.638283 7.077408 4.050055 5.152035 43 H 7.568293 8.314301 2.211832 8.912767 9.570698 44 H 5.558710 4.721629 8.034103 6.054350 5.274922 45 H 9.259386 9.532731 2.740655 10.625305 10.872732 46 H 7.287509 6.551004 2.670796 8.552472 7.921234 47 H 11.248257 11.153817 4.655688 12.614225 12.531877 48 H 9.708711 8.758027 4.630040 10.943841 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 4.794289 8.840245 0.000000 24 C 7.829240 2.538728 9.780058 0.000000 25 C 2.089990 7.711097 5.337755 8.006589 0.000000 26 C 8.953560 3.033742 11.087588 1.400236 9.207890 27 C 7.896474 3.763316 9.716026 1.400044 7.711858 28 C 9.981705 4.413859 12.185010 2.421472 10.024038 29 C 9.042049 4.946632 10.945725 2.421408 8.664181 30 C 10.022803 5.209765 12.122481 2.794416 9.778656 31 C 11.253582 6.621349 13.393868 4.229915 10.857509 32 H 4.831872 4.222486 4.841599 5.693525 5.970050 33 H 3.241121 3.836209 6.112126 4.600664 3.883502 34 H 2.645704 4.503995 5.151886 5.938390 4.135604 35 H 6.340307 4.877273 5.743006 4.911802 6.511199 36 H 6.021308 5.792503 4.343436 6.409705 6.494502 37 H 6.910459 4.659530 5.958470 5.393200 7.551616 38 H 3.708023 5.652607 5.092815 5.579098 3.189905 39 H 4.607738 7.257093 3.370056 7.384759 4.200477 40 H 4.708904 8.511650 2.161045 9.969461 6.012567 41 H 5.595789 9.416790 2.143682 9.809145 5.324042 42 H 1.080353 6.922711 4.875024 8.198028 3.149385 43 H 7.616021 1.079835 9.810049 2.943346 8.514832 44 H 3.134032 8.550241 5.900661 8.599065 1.080329 45 H 9.170574 2.746967 11.342239 2.161771 9.649682 46 H 7.207746 4.023320 8.800274 2.145806 6.904803 47 H 10.881933 5.078144 13.181350 3.404476 10.986229 48 H 9.309492 5.884899 11.086381 3.404585 8.693349 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741831 4.807013 6.813680 6.044023 6.944242 34 H 7.004591 6.341887 8.210324 7.650888 8.496030 35 H 6.206992 4.750942 7.156713 5.931179 7.039604 36 H 7.668299 6.413803 8.735330 7.651674 8.729710 37 H 6.494835 5.649384 7.607953 6.895997 7.784605 38 H 6.938035 5.164332 7.776947 6.238480 7.474506 39 H 8.777685 6.964125 9.657511 8.036332 9.329509 40 H 11.147359 10.200550 12.376775 11.527546 12.552394 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254198 8.431659 10.364933 9.635234 10.539006 43 H 2.931802 4.299627 4.260699 5.300776 5.285366 44 H 9.803766 8.154044 10.512471 8.986984 10.140284 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257865 3.317151 0.000000 34 H 9.859920 2.596393 1.778836 0.000000 35 H 8.288832 3.058563 4.272301 4.725597 0.000000 36 H 10.016851 2.494693 4.740901 4.534352 1.776170 37 H 9.103457 2.476313 4.895685 4.856778 1.774556 38 H 8.640442 4.034845 2.565179 3.477634 3.474085 39 H 10.479688 4.295670 4.508389 4.620574 3.509670 40 H 13.911366 4.513896 6.141293 4.680249 6.475780 41 H 12.960236 5.787043 6.573646 6.163896 5.544901 42 H 11.818272 4.753977 3.635545 2.542193 6.738446 43 H 6.625757 5.158461 4.667457 5.278375 5.935431 44 H 11.123678 6.907356 4.773285 5.187206 7.119068 45 H 4.584178 6.831617 6.000097 7.059225 6.641280 46 H 4.599205 5.581954 4.261014 5.806761 3.945541 47 H 2.674588 8.949796 7.729715 9.069271 8.158039 48 H 2.675619 8.054465 6.494009 8.154219 6.175036 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974363 4.811596 0.000000 39 H 3.131722 4.675447 2.403590 0.000000 40 H 4.990404 6.194779 6.024044 4.948079 0.000000 41 H 4.508953 6.276575 4.742866 2.495743 4.297129 42 H 6.247714 7.042045 4.524318 5.262448 4.303727 43 H 6.831706 5.626775 6.640868 8.315177 9.350487 44 H 7.181755 8.308143 3.714360 4.576923 6.810721 45 H 7.950986 6.659821 7.492078 9.290215 11.199496 46 H 5.617928 5.090137 4.205262 5.936276 9.431949 47 H 9.705043 8.495830 8.823665 10.718791 13.287653 48 H 7.919643 7.341675 6.292763 8.001154 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459960 7.592917 0.000000 44 H 5.556147 4.165025 9.356901 0.000000 45 H 11.634945 9.349075 2.297758 10.327132 0.000000 46 H 8.420654 7.811929 4.764490 7.317434 4.293871 47 H 13.172280 11.218685 4.718795 11.484617 2.456188 48 H 10.454772 9.996478 6.316754 8.892900 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629348503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7207907837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2497 969. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2381 721. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000338 -0.000002634 -0.000001731 2 9 0.000000240 -0.000001819 -0.000000417 3 9 -0.000000168 0.000001442 0.000000102 4 8 -0.000000161 0.000001245 0.000000465 5 7 0.000000116 -0.000000829 0.000002474 6 7 0.000000078 -0.000000342 -0.000001224 7 7 -0.000000064 0.000000416 0.000003172 8 7 0.000000077 -0.000000683 0.000004222 9 7 -0.000000179 0.000001611 -0.000000104 10 6 -0.000000010 0.000000171 0.000000105 11 6 0.000000014 -0.000000317 -0.000001410 12 6 0.000000164 -0.000001014 0.000001150 13 6 -0.000000074 0.000000482 0.000000043 14 6 -0.000000118 0.000000930 -0.000002433 15 6 0.000000100 -0.000000901 -0.000001418 16 6 0.000000037 -0.000000484 -0.000000165 17 6 -0.000000242 0.000001792 0.000000328 18 6 0.000000106 -0.000001131 -0.000001325 19 6 0.000000073 -0.000000215 -0.000000143 20 6 -0.000000285 0.000002158 0.000000334 21 6 0.000000264 -0.000001313 0.000003122 22 6 0.000000328 -0.000002513 -0.000001553 23 6 -0.000000197 0.000001134 0.000000055 24 6 0.000000061 -0.000000568 -0.000001049 25 6 -0.000000033 0.000000528 0.000004183 26 6 0.000000179 -0.000001269 -0.000001338 27 6 -0.000000089 0.000000725 -0.000000505 28 6 0.000000102 -0.000000771 -0.000001121 29 6 -0.000000154 0.000001324 -0.000000192 30 6 -0.000000049 0.000000597 -0.000000597 31 6 -0.000000275 0.000001127 -0.000000225 32 1 0.000000135 -0.000001121 -0.000001748 33 1 0.000000155 -0.000001136 0.000001254 34 1 0.000000285 -0.000002023 0.000000758 35 1 -0.000000242 0.000001689 -0.000002115 36 1 -0.000000183 0.000001337 -0.000002414 37 1 -0.000000093 0.000000553 -0.000003445 38 1 -0.000000181 0.000001377 0.000001431 39 1 -0.000000354 0.000002589 0.000000498 40 1 0.000000126 -0.000001007 -0.000000360 41 1 -0.000000436 0.000003196 0.000000512 42 1 0.000000326 -0.000002268 0.000002723 43 1 0.000000435 -0.000003337 -0.000001666 44 1 -0.000000129 0.000001231 0.000004962 45 1 0.000000310 -0.000002298 -0.000001824 46 1 -0.000000185 0.000001332 -0.000000224 47 1 0.000000168 -0.000001323 -0.000001367 48 1 -0.000000320 0.000002332 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004962 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000028 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 162 163 211 247 DE= -4.41D-11 DEPred=-3.07D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00124 0.00218 0.00284 0.00489 0.00530 Eigenvalues --- 0.00658 0.01012 0.01152 0.01502 0.01708 Eigenvalues --- 0.01748 0.01825 0.01884 0.02060 0.02100 Eigenvalues --- 0.02132 0.02151 0.02178 0.02191 0.02198 Eigenvalues --- 0.02212 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02312 0.02354 0.02409 0.02488 Eigenvalues --- 0.02535 0.02771 0.02908 0.03962 0.04440 Eigenvalues --- 0.04979 0.05292 0.05553 0.05609 0.05633 Eigenvalues --- 0.05677 0.05849 0.06506 0.06722 0.07192 Eigenvalues --- 0.08040 0.08262 0.08586 0.09275 0.12539 Eigenvalues --- 0.13216 0.14521 0.14968 0.15481 0.15565 Eigenvalues --- 0.15905 0.15945 0.15991 0.16004 0.16023 Eigenvalues --- 0.16048 0.16058 0.16127 0.16364 0.16579 Eigenvalues --- 0.17460 0.19620 0.20122 0.21437 0.21847 Eigenvalues --- 0.22149 0.22651 0.22765 0.23189 0.23789 Eigenvalues --- 0.24233 0.24346 0.24452 0.24972 0.25130 Eigenvalues --- 0.25250 0.25513 0.25954 0.26628 0.27424 Eigenvalues --- 0.28320 0.29710 0.30028 0.31797 0.32351 Eigenvalues --- 0.32835 0.33514 0.33790 0.34368 0.34525 Eigenvalues --- 0.34649 0.34692 0.34824 0.35042 0.35363 Eigenvalues --- 0.35496 0.35505 0.35530 0.35588 0.35665 Eigenvalues --- 0.35732 0.35795 0.36067 0.36196 0.36887 Eigenvalues --- 0.37274 0.39999 0.41841 0.42165 0.42822 Eigenvalues --- 0.43207 0.43758 0.44882 0.45913 0.46510 Eigenvalues --- 0.46675 0.47239 0.47430 0.47774 0.47885 Eigenvalues --- 0.49359 0.49782 0.50330 0.51196 0.51362 Eigenvalues --- 0.53304 0.53666 0.55003 0.55994 0.62085 Eigenvalues --- 0.64912 0.67031 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.54984548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24274869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A76 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36228 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 0.00000 0.00000 -1.03001 D11 1.05495 -0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D13 1.96927 -0.00000 0.00000 0.00000 0.00000 1.96928 D14 -2.22895 -0.00000 0.00000 0.00000 0.00000 -2.22895 D15 -0.16452 -0.00000 0.00000 0.00000 0.00000 -0.16451 D16 -0.01686 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 -0.00000 -0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 0.00000 0.00000 -0.00000 -0.00000 -0.91328 D31 1.25625 -0.00000 0.00000 -0.00001 -0.00001 1.25625 D32 -2.98096 0.00000 0.00000 -0.00000 -0.00000 -2.98096 D33 -2.98383 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 -0.00001 -0.00001 -0.81431 D35 1.23168 -0.00000 0.00000 -0.00000 -0.00000 1.23167 D36 1.18260 0.00000 0.00000 -0.00000 -0.00000 1.18259 D37 -2.93106 -0.00000 0.00000 -0.00001 -0.00001 -2.93107 D38 -0.88508 -0.00000 0.00000 -0.00000 -0.00000 -0.88509 D39 1.23354 0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 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-0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92870 0.00000 0.00000 -0.00001 -0.00001 -2.92871 D90 0.21461 0.00000 0.00000 -0.00001 -0.00001 0.21460 D91 0.22799 0.00000 0.00000 -0.00001 -0.00001 0.22798 D92 -2.91189 -0.00000 0.00000 -0.00001 -0.00001 -2.91190 D93 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 0.00000 0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.728322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710297 2.595258 2 9 0 -3.549843 -0.978274 1.772313 3 9 0 -6.993172 -0.952025 -1.392070 4 8 0 -0.814881 0.230135 -1.271326 5 7 0 -2.110132 2.017349 0.699267 6 7 0 1.553256 -1.056706 0.251089 7 7 0 -1.842847 2.724454 -0.423146 8 7 0 -3.649965 3.570785 0.627784 9 7 0 8.624563 1.003946 -1.667047 10 6 0 -1.512286 -0.225083 -0.138755 11 6 0 -0.879968 -1.585504 0.283926 12 6 0 -1.358448 0.815108 0.998580 13 6 0 -2.998292 -0.432515 -0.467529 14 6 0 -0.816985 -2.562765 -0.894355 15 6 0 0.486864 -1.414881 0.895937 16 6 0 -3.943201 -0.794334 0.490837 17 6 0 -3.470588 -0.256762 -1.768122 18 6 0 2.655290 -0.987977 1.077174 19 6 0 -5.286949 -0.974776 0.214081 20 6 0 -4.810324 -0.427852 -2.099025 21 6 0 -3.193816 2.528143 1.301918 22 6 0 2.412471 -1.306110 2.384754 23 6 0 -5.696808 -0.783875 -1.096167 24 6 0 3.949641 -0.574728 0.501318 25 6 0 -2.793083 3.643559 -0.419511 26 6 0 5.148118 -0.723104 1.210047 27 6 0 3.984000 -0.018799 -0.783161 28 6 0 6.352235 -0.316810 0.657992 29 6 0 5.183040 0.388964 -1.346178 30 6 0 6.372935 0.242733 -0.624810 31 6 0 7.618214 0.663548 -1.201745 32 1 0 -1.533992 -2.002955 1.054628 33 1 0 -0.303046 1.077078 1.095240 34 1 0 -1.721756 0.427227 1.949178 35 1 0 -0.154806 -2.176396 -1.669812 36 1 0 -1.811680 -2.712789 -1.320769 37 1 0 -0.436224 -3.529534 -0.556767 38 1 0 -1.005267 1.178596 -1.369863 39 1 0 -2.756042 0.015016 -2.535245 40 1 0 -5.984594 -1.252129 0.993817 41 1 0 -5.164881 -0.289025 -3.112985 42 1 0 -3.601889 2.117681 2.214147 43 1 0 3.096823 -1.312750 3.220016 44 1 0 -2.862603 4.390579 -1.196839 45 1 0 5.149723 -1.170872 2.197687 46 1 0 3.056715 0.090657 -1.332921 47 1 0 7.276209 -0.436311 1.212124 48 1 0 5.202013 0.821195 -2.340189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603178 4.266615 6.291531 0.000000 5 N 5.071045 3.492556 6.085635 2.958892 0.000000 6 N 2.560267 5.325589 8.703584 3.095445 4.803238 7 N 5.961665 4.630774 6.401654 2.828029 1.353237 8 N 7.154697 4.691898 5.976007 4.775381 2.188461 9 N 9.349834 12.805255 15.742143 9.479371 11.039026 10 C 3.851524 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116450 6.370363 2.391567 3.829668 12 C 3.661394 2.935489 6.370878 2.406269 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922273 4.134035 6.402147 2.818227 5.018894 15 C 1.745966 4.153754 7.835825 3.016231 4.308511 16 C 5.231398 1.353050 3.587831 3.733784 3.362907 17 C 6.247528 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243956 9.959482 4.363638 5.646595 19 C 6.538400 2.333588 2.343382 4.863911 4.390942 20 C 7.394971 4.108410 2.353587 4.132989 4.593525 21 C 5.937409 3.555697 5.814142 4.190675 1.341070 22 C 1.716224 6.002646 10.141790 5.113000 5.860050 23 C 7.493170 3.588235 1.340296 4.989200 4.892308 24 C 3.982660 7.617121 11.111815 5.146915 6.593853 25 C 7.096605 5.170891 6.301271 4.036129 2.088695 26 C 4.708263 8.719850 12.419112 6.528647 7.775164 27 C 4.968186 8.013104 11.033585 4.830066 6.594084 28 C 6.082094 9.986511 13.516884 7.442377 8.778477 29 C 6.286816 9.373237 12.249919 6.000491 7.747635 30 C 6.761084 10.280981 13.441315 7.216844 8.767261 31 C 8.192488 11.673307 14.701663 8.444512 10.004366 32 H 2.777007 2.372488 6.073996 3.303615 4.076894 33 H 3.338417 3.901870 7.420361 2.565136 2.075202 34 H 3.336902 2.312707 6.391721 3.351554 2.059515 35 H 4.386459 4.980964 6.952660 2.527031 5.198397 36 H 4.789862 3.949292 5.472955 3.107548 5.152070 37 H 3.830237 4.650609 7.094706 3.845659 5.928533 38 H 5.213108 4.582600 6.355710 0.972386 2.491090 39 H 6.453391 4.491303 4.493917 2.326344 3.858575 40 H 6.945155 2.570810 2.607633 5.835573 5.078159 41 H 8.347627 5.191295 2.596876 4.752235 5.402232 42 H 5.814298 3.127757 5.824835 4.845489 2.128442 43 H 2.453391 6.810719 11.099976 6.152567 6.675037 44 H 8.044155 6.173552 6.755971 4.637673 3.129482 45 H 4.442693 8.712089 12.664287 7.040836 8.069418 46 H 4.894769 7.377784 10.104005 3.874598 5.876925 47 H 6.784173 10.854075 14.514235 8.489841 9.715290 48 H 7.107574 9.835942 12.359845 6.139612 8.008530 6 7 8 9 10 6 N 0.000000 7 N 5.126917 0.000000 8 N 6.973456 2.255306 0.000000 9 N 7.611104 10.680547 12.748291 0.000000 10 C 3.200176 2.981597 4.423333 10.324819 0.000000 11 C 2.490238 4.472452 5.863313 10.042293 1.558599 12 C 3.541250 2.429310 3.603095 10.334492 1.548933 13 C 4.650012 3.362064 4.201286 11.772553 1.536012 14 C 3.032870 5.406395 6.925541 10.122317 2.553258 15 C 1.296654 4.929668 6.483990 8.868018 2.546136 16 C 5.507937 4.198658 4.377101 12.877848 2.574836 17 C 5.473220 3.653239 4.519144 12.161097 2.547703 18 C 1.378992 6.022154 7.793619 6.865182 4.407854 19 C 6.840796 5.094330 4.849020 14.176887 3.864532 20 C 6.812756 4.642362 4.977049 13.517870 3.841982 21 C 6.040702 2.199887 1.322737 12.280554 3.533176 22 C 2.313651 6.499037 7.976477 7.768110 4.789618 23 C 7.379226 5.254936 5.111227 14.443818 4.328870 24 C 2.457147 6.729944 8.657672 5.389704 5.510407 25 C 6.436837 1.322013 1.355127 11.785014 4.084809 26 C 3.735494 7.964079 9.807282 4.831774 6.813829 27 C 2.838210 6.450364 8.552970 4.833434 5.537777 28 C 4.872701 8.807810 10.731184 3.509084 7.905309 29 C 4.220966 7.461205 9.593878 3.510731 6.830982 30 C 5.068041 8.584793 10.635010 2.595290 7.914026 31 C 6.469444 9.714176 11.780113 1.159790 9.235023 32 H 3.327487 4.962621 5.977133 10.938245 2.141369 33 H 2.951522 2.718516 4.199876 9.345468 2.163476 34 H 3.976339 3.304518 3.917401 10.975245 2.197464 35 H 2.803756 5.331228 7.108107 9.337660 2.827457 36 H 4.066466 5.510927 6.830773 11.083735 2.770465 37 H 3.274988 6.411616 7.883263 10.192302 3.500291 38 H 3.764320 1.996870 4.087492 9.635997 1.934687 39 H 5.242356 3.554707 4.842246 11.456435 2.710672 40 H 7.576874 5.913972 5.370752 15.019904 4.726423 41 H 7.552463 5.229934 5.584484 13.925203 4.710794 42 H 6.364421 3.227649 2.151829 12.875954 3.923153 43 H 3.355993 7.346563 8.722828 7.733458 5.805881 44 H 7.160253 2.101066 2.149709 11.985214 4.924149 45 H 4.091069 8.422491 10.118419 5.633872 7.122909 46 H 2.466965 5.636514 7.806101 5.652138 4.733022 47 H 5.836151 9.788857 11.652448 3.490276 8.894219 48 H 4.853314 7.545031 9.732760 3.492902 7.143026 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869159 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849588 4.491622 17 C 3.561990 3.642071 1.394810 3.622530 4.909163 18 C 3.672101 4.400839 5.887073 4.292269 2.217468 19 C 4.449646 4.387738 2.448794 4.871439 5.830569 20 C 4.739864 4.801619 2.438290 4.685706 6.164757 21 C 4.828280 2.528849 3.454659 6.032435 5.409220 22 C 3.915571 4.543224 6.178596 4.770862 2.436467 23 C 5.074369 5.076030 2.792961 5.197870 6.527209 24 C 4.939033 5.509512 7.016598 5.349851 3.585025 25 C 5.612303 3.474089 4.081519 6.530612 6.170598 26 C 6.159484 6.689261 8.322421 6.587511 4.722764 27 C 5.220290 5.693132 7.001656 5.434481 4.122908 28 C 7.352161 7.800761 9.418733 7.671493 5.972014 29 C 6.581476 6.962080 8.269283 6.702026 5.507722 30 C 7.534776 7.920687 9.396839 7.722591 6.301284 31 C 8.915411 9.243639 10.698160 9.036380 7.718568 32 H 1.093615 2.824082 2.631999 2.150818 2.110658 33 H 2.842607 1.091717 3.462004 4.179842 2.621744 34 H 2.744587 1.089074 2.865165 4.224256 3.062790 35 H 2.166128 4.185472 3.545704 1.090457 2.752220 36 H 2.171153 4.246276 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726573 38 H 3.223503 2.422061 2.716989 3.776154 3.753189 39 H 3.745537 3.883469 2.129417 3.619035 4.932956 40 H 5.164522 5.067022 3.424223 5.655717 6.474244 41 H 5.619639 5.710780 3.422446 5.384832 7.020059 42 H 4.984796 2.864843 3.749562 6.270968 5.561886 43 H 4.950746 5.414056 7.177968 5.814506 3.496235 44 H 6.468159 4.457167 4.879810 7.254312 7.021539 45 H 6.339682 6.909288 8.604574 6.862921 4.847303 46 H 4.573968 5.045235 6.138869 4.715775 3.720025 47 H 8.288873 8.727483 10.410889 8.628954 6.866788 48 H 7.047600 7.361186 8.504330 7.054782 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793877 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501183 4.154208 6.828297 4.223154 4.787213 22 C 6.651572 7.277218 1.367456 8.006415 8.546601 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766032 1.475713 9.249710 9.138946 25 C 4.674014 4.182137 7.305885 5.286759 4.844214 26 C 9.120001 9.130666 2.510379 10.485509 10.497985 27 C 8.066291 7.523142 2.483067 9.373307 8.901626 28 C 10.307860 10.118176 3.780686 11.666215 11.498530 29 C 9.384194 8.687939 3.762728 10.673091 10.054914 30 C 10.427984 9.922278 4.269928 11.753253 11.299923 31 C 11.775253 11.141332 5.705403 13.085561 12.508589 32 H 2.753709 3.842852 4.310542 3.980999 4.812569 33 H 4.137417 4.473399 3.607842 5.461303 5.725705 34 H 2.924686 4.164682 4.682064 4.205564 5.163173 35 H 4.574980 3.832633 4.105474 5.597485 4.991541 36 H 3.392015 2.997360 5.355271 4.177792 3.849479 37 H 4.569210 4.624477 4.322816 5.536292 5.579583 38 H 3.998264 2.880394 4.907312 5.047642 4.194139 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400901 4.638285 7.077436 4.050059 5.152039 43 H 7.568297 8.314297 2.211832 8.912772 9.570696 44 H 5.558712 4.721631 8.034124 6.054352 5.274925 45 H 9.259394 9.532733 2.740656 10.625312 10.872734 46 H 7.287533 6.551015 2.670796 8.552490 7.921241 47 H 11.248271 11.153822 4.655689 12.614236 12.531881 48 H 9.708738 8.758040 4.630040 10.943862 10.092827 21 22 23 24 25 21 C 0.000000 22 C 6.877826 0.000000 23 C 4.794293 8.840247 0.000000 24 C 7.829288 2.538728 9.780065 0.000000 25 C 2.089991 7.711091 5.337757 8.006635 0.000000 26 C 8.953598 3.033742 11.087594 1.400236 9.207925 27 C 7.896551 3.763317 9.716037 1.400044 7.711937 28 C 9.981758 4.413860 12.185019 2.421473 10.024091 29 C 9.042136 4.946633 10.945737 2.421408 8.664274 30 C 10.022879 5.209766 12.122492 2.794416 9.778735 31 C 11.253668 6.621351 13.393879 4.229915 10.857600 32 H 4.831875 4.222488 4.841602 5.693524 5.970052 33 H 3.241120 3.836205 6.112126 4.600712 3.883502 34 H 2.645704 4.504001 5.151886 5.938431 4.135604 35 H 6.340304 4.877276 5.742994 4.911784 6.511194 36 H 6.021308 5.792504 4.343430 6.409689 6.494504 37 H 6.910461 4.659531 5.958468 5.393165 7.551616 38 H 3.708023 5.652597 5.092815 5.579120 3.189906 39 H 4.607740 7.257086 3.370056 7.384761 4.200479 40 H 4.708908 8.511658 2.161045 9.969475 6.012570 41 H 5.595793 9.416786 2.143682 9.809144 5.324044 42 H 1.080353 6.922715 4.875028 8.198076 3.149385 43 H 7.616016 1.079835 9.810051 2.943348 8.514820 44 H 3.134033 8.550233 5.900664 8.599109 1.080329 45 H 9.170592 2.746967 11.342243 2.161771 9.649697 46 H 7.207833 4.023321 8.800286 2.145806 6.904895 47 H 10.881979 5.078145 13.181357 3.404477 10.986274 48 H 9.309595 5.884901 11.086394 3.404585 8.693464 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074218 7.523541 8.389465 33 H 5.741866 4.807088 6.813727 6.044101 6.944308 34 H 7.004623 6.341945 8.210365 7.650951 8.496086 35 H 6.206983 4.750904 7.156697 5.931140 7.039575 36 H 7.668289 6.413775 8.735314 7.651642 8.729684 37 H 6.494810 5.649328 7.607918 6.895936 7.784554 38 H 6.938051 5.164374 7.776971 6.238528 7.474544 39 H 8.777686 6.964130 9.657514 8.036339 9.329514 40 H 11.147371 10.200569 12.376791 11.527567 12.552413 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254237 8.431732 10.364987 9.635318 10.539080 43 H 2.931803 4.299630 4.260701 5.300779 5.285369 44 H 9.803801 8.154123 10.512524 8.987080 10.140365 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257936 3.317150 0.000000 34 H 9.859980 2.596394 1.778836 0.000000 35 H 8.288800 3.058564 4.272305 4.725598 0.000000 36 H 10.016822 2.494691 4.740904 4.534351 1.776170 37 H 9.103401 2.476314 4.895686 4.856780 1.774556 38 H 8.640484 4.034845 2.565181 3.477635 3.474080 39 H 10.479695 4.295672 4.508391 4.620575 3.509657 40 H 13.911387 4.513900 6.141293 4.680249 6.475772 41 H 12.960238 5.787046 6.573647 6.163896 5.544887 42 H 11.818356 4.753980 3.635543 2.542193 6.738444 43 H 6.625760 5.158463 4.667447 5.278377 5.935436 44 H 11.123773 6.907358 4.773285 5.187207 7.119062 45 H 4.584178 6.831617 6.000113 7.059243 6.641284 46 H 4.599205 5.581953 4.261102 5.806827 3.945490 47 H 2.674588 8.949795 7.729755 9.069307 8.158029 48 H 2.675619 8.054463 6.494099 8.154291 6.174987 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811593 0.000000 39 H 3.131724 4.675443 2.403590 0.000000 40 H 4.990395 6.194779 6.024044 4.948079 0.000000 41 H 4.508950 6.276571 4.742866 2.495743 4.297129 42 H 6.247713 7.042048 4.524318 5.262450 4.303732 43 H 6.831708 5.626779 6.640854 8.315168 9.350496 44 H 7.181758 8.308141 3.714360 4.576925 6.810724 45 H 7.950985 6.659813 7.492084 9.290215 11.199505 46 H 5.617893 5.090071 4.205316 5.936283 9.431970 47 H 9.705030 8.495800 8.823686 10.718793 13.287667 48 H 7.919605 7.341605 6.292821 8.001163 11.855566 41 42 43 44 45 41 H 0.000000 42 H 6.050910 0.000000 43 H 10.459956 7.592916 0.000000 44 H 5.556150 4.165025 9.356887 0.000000 45 H 11.634945 9.349094 2.297756 10.327145 0.000000 46 H 8.420655 7.812012 4.764493 7.317526 4.293871 47 H 13.172281 11.218732 4.718796 11.484663 2.456187 48 H 10.454774 9.996576 6.316758 8.893019 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616610167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195169745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000366 -0.000002781 -0.000001903 2 9 0.000000205 -0.000001784 -0.000000522 3 9 -0.000000305 0.000001444 0.000000074 4 8 -0.000000145 0.000001325 0.000000339 5 7 0.000000326 -0.000000552 0.000002198 6 7 0.000000040 -0.000000128 -0.000001134 7 7 -0.000000106 0.000000488 0.000003139 8 7 0.000000159 -0.000000351 0.000004155 9 7 -0.000000269 0.000001676 -0.000000037 10 6 -0.000000057 0.000000015 0.000000097 11 6 0.000000091 -0.000000267 -0.000001361 12 6 0.000000096 -0.000001015 0.000001052 13 6 -0.000000070 0.000000477 -0.000000024 14 6 -0.000000169 0.000000777 -0.000002402 15 6 0.000000077 -0.000001060 -0.000001304 16 6 0.000000156 -0.000000569 0.000000096 17 6 -0.000000238 0.000001836 0.000000303 18 6 0.000000169 -0.000001191 -0.000001175 19 6 -0.000000043 -0.000000177 -0.000000197 20 6 -0.000000360 0.000002131 0.000000322 21 6 0.000000098 -0.000001464 0.000003144 22 6 0.000000390 -0.000002409 -0.000001643 23 6 0.000000026 0.000001183 0.000000055 24 6 0.000000061 -0.000000560 -0.000001033 25 6 0.000000019 0.000000075 0.000004329 26 6 0.000000204 -0.000001363 -0.000001427 27 6 -0.000000155 0.000000826 -0.000000445 28 6 0.000000063 -0.000000717 -0.000001111 29 6 -0.000000210 0.000001324 -0.000000237 30 6 -0.000000057 0.000000553 -0.000000454 31 6 -0.000000079 0.000001119 -0.000000347 32 1 0.000000151 -0.000001035 -0.000001733 33 1 0.000000180 -0.000001161 0.000001215 34 1 0.000000244 -0.000001995 0.000000812 35 1 -0.000000233 0.000001680 -0.000002105 36 1 -0.000000236 0.000001343 -0.000002445 37 1 -0.000000116 0.000000546 -0.000003456 38 1 -0.000000195 0.000001419 0.000001465 39 1 -0.000000320 0.000002564 0.000000486 40 1 0.000000135 -0.000000984 -0.000000327 41 1 -0.000000417 0.000003180 0.000000534 42 1 0.000000260 -0.000002253 0.000002930 43 1 0.000000445 -0.000003343 -0.000001721 44 1 -0.000000144 0.000001178 0.000005035 45 1 0.000000285 -0.000002367 -0.000001812 46 1 -0.000000158 0.000001317 -0.000000248 47 1 0.000000158 -0.000001327 -0.000001372 48 1 -0.000000321 0.000002373 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005035 RMS 0.000001371 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 0.000000077 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 162 163 211 248 DE= 1.82D-12 DEPred=-6.73D-12 R=-2.70D-01 Trust test=-2.70D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00272 0.00477 0.00498 0.00533 Eigenvalues --- 0.00636 0.01012 0.01156 0.01509 0.01692 Eigenvalues --- 0.01742 0.01824 0.01884 0.02060 0.02101 Eigenvalues --- 0.02137 0.02150 0.02176 0.02190 0.02198 Eigenvalues --- 0.02212 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02309 0.02360 0.02400 0.02499 Eigenvalues --- 0.02533 0.02764 0.02897 0.03958 0.04460 Eigenvalues --- 0.04989 0.05290 0.05542 0.05608 0.05637 Eigenvalues --- 0.05679 0.05886 0.06527 0.06780 0.07226 Eigenvalues --- 0.08055 0.08260 0.08561 0.09277 0.12517 Eigenvalues --- 0.13316 0.14611 0.14945 0.15496 0.15592 Eigenvalues --- 0.15912 0.15959 0.15992 0.16004 0.16025 Eigenvalues --- 0.16047 0.16058 0.16138 0.16422 0.16608 Eigenvalues --- 0.17516 0.19757 0.19848 0.21533 0.21855 Eigenvalues --- 0.22181 0.22654 0.22823 0.23188 0.23782 Eigenvalues --- 0.24232 0.24323 0.24458 0.24972 0.25135 Eigenvalues --- 0.25269 0.25520 0.25955 0.26624 0.27419 Eigenvalues --- 0.28360 0.29725 0.29994 0.31834 0.32382 Eigenvalues --- 0.32791 0.33482 0.33790 0.34394 0.34524 Eigenvalues --- 0.34637 0.34699 0.34832 0.35071 0.35365 Eigenvalues --- 0.35497 0.35526 0.35548 0.35590 0.35664 Eigenvalues --- 0.35736 0.35791 0.36073 0.36183 0.36863 Eigenvalues --- 0.37263 0.39994 0.41877 0.42167 0.42860 Eigenvalues --- 0.43184 0.43760 0.44814 0.45921 0.46510 Eigenvalues --- 0.46678 0.47243 0.47426 0.47774 0.47889 Eigenvalues --- 0.49163 0.49802 0.50353 0.51129 0.51389 Eigenvalues --- 0.53418 0.53672 0.55003 0.56050 0.62166 Eigenvalues --- 0.64936 0.67097 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.57965438D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88242819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87535 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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-0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00128 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-6.985581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710442 2.595232 2 9 0 -3.549819 -0.978216 1.772340 3 9 0 -6.993198 -0.951961 -1.391990 4 8 0 -0.814881 0.230062 -1.271370 5 7 0 -2.110055 2.017347 0.699207 6 7 0 1.553237 -1.056731 0.251087 7 7 0 -1.842774 2.724418 -0.423228 8 7 0 -3.649857 3.570813 0.627710 9 7 0 8.624500 1.004161 -1.666964 10 6 0 -1.512276 -0.225117 -0.138777 11 6 0 -0.879986 -1.585545 0.283924 12 6 0 -1.358394 0.815095 0.998533 13 6 0 -2.998291 -0.432522 -0.467523 14 6 0 -0.817036 -2.562829 -0.894338 15 6 0 0.486853 -1.414945 0.895927 16 6 0 -3.943194 -0.794298 0.490866 17 6 0 -3.470604 -0.256787 -1.768113 18 6 0 2.655277 -0.988034 1.077168 19 6 0 -5.286950 -0.974715 0.214135 20 6 0 -4.810348 -0.427854 -2.098990 21 6 0 -3.193719 2.528178 1.301864 22 6 0 2.412471 -1.306233 2.384733 23 6 0 -5.696826 -0.783835 -1.096110 24 6 0 3.949618 -0.574738 0.501324 25 6 0 -2.792991 3.643543 -0.419602 26 6 0 5.148103 -0.723148 1.210033 27 6 0 3.983959 -0.018721 -0.783117 28 6 0 6.352210 -0.316798 0.657996 29 6 0 5.182989 0.389096 -1.346116 30 6 0 6.372892 0.242834 -0.624767 31 6 0 7.618161 0.663711 -1.201680 32 1 0 -1.534017 -2.002966 1.054637 33 1 0 -0.302984 1.077042 1.095167 34 1 0 -1.721694 0.427244 1.949146 35 1 0 -0.154851 -2.176492 -1.669807 36 1 0 -1.811737 -2.712836 -1.320744 37 1 0 -0.436298 -3.529603 -0.556735 38 1 0 -1.005243 1.178526 -1.369921 39 1 0 -2.756064 0.014959 -2.535252 40 1 0 -5.984589 -1.252034 0.993889 41 1 0 -5.164919 -0.289042 -3.112947 42 1 0 -3.601783 2.117746 2.214109 43 1 0 3.096830 -1.312907 3.219989 44 1 0 -2.862510 4.390544 -1.196947 45 1 0 5.149722 -1.170983 2.197642 46 1 0 3.056668 0.090760 -1.332861 47 1 0 7.276190 -0.436324 1.212113 48 1 0 5.201948 0.821395 -2.340098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749410 4.676594 0.000000 4 O 4.603226 4.266614 6.291528 0.000000 5 N 5.071121 3.492554 6.085637 2.958891 0.000000 6 N 2.560268 5.325557 8.703576 3.095432 4.803174 7 N 5.961744 4.630770 6.401651 2.828024 1.353237 8 N 7.154773 4.691892 5.976002 4.775375 2.188460 9 N 9.349832 12.805182 15.742126 9.479327 11.038840 10 C 3.851561 2.893287 5.669158 1.405814 2.467428 11 C 2.835540 3.116447 6.370360 2.391570 3.829669 12 C 3.661465 2.935488 6.370879 2.406269 1.449137 13 C 5.012208 2.370432 4.133248 2.419187 2.855184 14 C 3.922240 4.134039 6.402151 2.818226 5.018894 15 C 1.745967 4.153739 7.835820 3.016245 4.308510 16 C 5.231406 1.353050 3.587831 3.733782 3.362908 17 C 6.247545 3.614075 3.610181 2.745294 3.620835 18 C 2.535069 6.243923 9.959474 4.363644 5.646553 19 C 6.538400 2.333589 2.343382 4.863910 4.390945 20 C 7.394979 4.108409 2.353587 4.132985 4.593528 21 C 5.937482 3.555694 5.814143 4.190673 1.341071 22 C 1.716224 6.002627 10.141783 5.113032 5.860071 23 C 7.493171 3.588235 1.340296 4.989197 4.892311 24 C 3.982659 7.617075 11.111803 5.146902 6.593762 25 C 7.096685 5.170885 6.301264 4.036122 2.088695 26 C 4.708262 8.719810 12.419101 6.528640 7.775095 27 C 4.968184 8.013040 11.033570 4.830027 6.593927 28 C 6.082093 9.986462 13.516871 7.442359 8.778375 29 C 6.286814 9.373167 12.249902 6.000445 7.747454 30 C 6.761082 10.280918 13.441299 7.216810 8.767108 31 C 8.192486 11.673238 14.701647 8.444472 10.004193 32 H 2.776997 2.372481 6.073982 3.303616 4.076894 33 H 3.338511 3.901870 7.420362 2.565134 2.075203 34 H 3.336963 2.312708 6.391725 3.351554 2.059515 35 H 4.386434 4.980969 6.952672 2.527033 5.198398 36 H 4.789833 3.949304 5.472961 3.107540 5.152070 37 H 3.830178 4.650611 7.094705 3.845661 5.928533 38 H 5.213167 4.582599 6.355712 0.972386 2.491088 39 H 6.453414 4.491302 4.493917 2.326340 3.858576 40 H 6.945148 2.570810 2.607634 5.835571 5.078159 41 H 8.347635 5.191294 2.596875 4.752231 5.402235 42 H 5.814361 3.127754 5.824839 4.845487 2.128441 43 H 2.453391 6.810701 11.099969 6.152605 6.675072 44 H 8.044237 6.173544 6.755960 4.637665 3.129481 45 H 4.442693 8.712064 12.664278 7.040842 8.069394 46 H 4.894767 7.377714 10.103989 3.874543 5.876740 47 H 6.784172 10.854030 14.514223 8.489828 9.715203 48 H 7.107572 9.835862 12.359826 6.139552 8.008313 6 7 8 9 10 6 N 0.000000 7 N 5.126859 0.000000 8 N 6.973392 2.255306 0.000000 9 N 7.611107 10.680355 12.748061 0.000000 10 C 3.200148 2.981594 4.423329 10.324762 0.000000 11 C 2.490240 4.472450 5.863310 10.042300 1.558599 12 C 3.541187 2.429309 3.603095 10.334350 1.548934 13 C 4.649994 3.362061 4.201281 11.772510 1.536012 14 C 3.032907 5.406391 6.925538 10.122399 2.553258 15 C 1.296654 4.929671 6.483987 8.868020 2.546138 16 C 5.507914 4.198655 4.377096 12.877795 2.574836 17 C 5.473213 3.653236 4.519139 12.161076 2.547703 18 C 1.378993 6.022121 7.793575 6.865182 4.407841 19 C 6.840779 5.094328 4.849015 14.176845 3.864533 20 C 6.812750 4.642359 4.977045 13.517857 3.841981 21 C 6.040637 2.199888 1.322737 12.280344 3.533176 22 C 2.313651 6.499070 7.976499 7.768106 4.789630 23 C 7.379216 5.254934 5.111223 14.443794 4.328870 24 C 2.457148 6.729861 8.657574 5.389705 5.510376 25 C 6.436777 1.322012 1.355128 11.784793 4.084804 26 C 3.735494 7.964019 9.807206 4.831774 6.813807 27 C 2.838213 6.450206 8.552797 4.833435 5.537723 28 C 4.872702 8.807713 10.731066 3.509084 7.905276 29 C 4.220969 7.461019 9.593669 3.510732 6.830923 30 C 5.068043 8.584639 10.634831 2.595291 7.913977 31 C 6.469448 9.713999 11.779904 1.159791 9.234969 32 H 3.327490 4.962618 5.977128 10.938254 2.141368 33 H 2.951442 2.718515 4.199877 9.345300 2.163475 34 H 3.976274 3.304517 3.917401 10.975100 2.197465 35 H 2.803795 5.331226 7.108106 9.337750 2.827458 36 H 4.066496 5.510919 6.830769 11.083816 2.770463 37 H 3.275045 6.411613 7.883259 10.192432 3.500292 38 H 3.764287 1.996864 4.087487 9.635900 1.934687 39 H 5.242355 3.554703 4.842241 11.456425 2.710672 40 H 7.576854 5.913969 5.370746 15.019854 4.726423 41 H 7.552463 5.229931 5.584480 13.925204 4.710794 42 H 6.364354 3.227649 2.151831 12.875745 3.923152 43 H 3.355992 7.346613 8.722868 7.733450 5.805898 44 H 7.160198 2.101066 2.149709 11.984986 4.924143 45 H 4.091067 8.422476 10.118394 5.633872 7.122902 46 H 2.466969 5.636322 7.805901 5.652139 4.732955 47 H 5.836151 9.788775 11.652346 3.490275 8.894191 48 H 4.853318 7.544799 9.732505 3.492903 7.142955 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526134 2.528859 0.000000 14 C 1.532106 3.909783 3.078678 0.000000 15 C 1.507282 2.896298 3.869157 2.494556 0.000000 16 C 3.170511 3.086918 1.393640 3.849592 4.491613 17 C 3.561988 3.642072 1.394811 3.622532 4.909165 18 C 3.672103 4.400797 5.887061 4.292292 2.217468 19 C 4.449643 4.387739 2.448794 4.871443 5.830561 20 C 4.739861 4.801621 2.438290 4.685707 6.164756 21 C 4.828279 2.528849 3.454658 6.032436 5.409215 22 C 3.915570 4.543238 6.178599 4.770855 2.436467 23 C 5.074365 5.076032 2.792962 5.197873 6.527204 24 C 4.939035 5.509432 7.016575 5.349894 3.585025 25 C 5.612299 3.474088 4.081513 6.530607 6.170599 26 C 6.159485 6.689202 8.322403 6.587539 4.722764 27 C 5.220295 5.693002 7.001618 5.434557 4.122910 28 C 7.352164 7.800677 9.418708 7.671537 5.972015 29 C 6.581482 6.961936 8.269240 6.702109 5.507724 30 C 7.534781 7.920566 9.396802 7.722659 6.301285 31 C 8.915417 9.243505 10.698119 9.036457 7.718570 32 H 1.093615 2.824086 2.631988 2.150817 2.110657 33 H 2.842607 1.091717 3.462003 4.179837 2.621743 34 H 2.744587 1.089074 2.865168 4.224257 3.062778 35 H 2.166127 4.185469 3.545712 1.090457 2.752223 36 H 2.171153 4.246277 2.708455 1.092591 3.446979 37 H 2.164007 4.705903 4.020408 1.092515 2.726575 38 H 3.223505 2.422059 2.716991 3.776154 3.753200 39 H 3.745536 3.883470 2.129418 3.619036 4.932963 40 H 5.164518 5.067023 3.424223 5.655722 6.474233 41 H 5.619636 5.710781 3.422445 5.384832 7.020061 42 H 4.984793 2.864842 3.749563 6.270969 5.561875 43 H 4.950745 5.414082 7.177975 5.814494 3.496235 44 H 6.468155 4.457166 4.879802 7.254305 7.021542 45 H 6.339681 6.909265 8.604565 6.862927 4.847301 46 H 4.573974 5.045080 6.138825 4.715869 3.720027 47 H 8.288875 8.727411 10.410867 8.628989 6.866787 48 H 7.047608 7.361018 8.504280 7.054882 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627300 6.793877 0.000000 19 C 1.383767 2.782776 7.988991 0.000000 20 C 2.755648 1.390560 8.132487 2.424202 0.000000 21 C 3.501183 4.154209 6.828249 4.223154 4.787215 22 C 6.651563 7.277228 1.367455 8.006403 8.546604 23 C 2.365128 2.384414 8.632639 1.386066 1.385039 24 C 7.895872 7.766024 1.475713 9.249684 9.138940 25 C 4.674008 4.182130 7.305850 5.286753 4.844208 26 C 9.119975 9.130660 2.510378 10.485487 10.497980 27 C 8.066245 7.523125 2.483067 9.373271 8.901616 28 C 10.307827 10.118166 3.780685 11.666187 11.498523 29 C 9.384144 8.687919 3.762728 10.673051 10.054901 30 C 10.427939 9.922261 4.269927 11.753217 11.299912 31 C 11.775204 11.141314 5.705403 13.085521 12.508578 32 H 2.753697 3.842841 4.310543 3.980986 4.812555 33 H 4.137418 4.473398 3.607792 5.461305 5.725704 34 H 2.924689 4.164685 4.682011 4.205568 5.163176 35 H 4.574987 3.832643 4.105500 5.597495 4.991552 36 H 3.392024 2.997358 5.355291 4.177802 3.849478 37 H 4.569210 4.624475 4.322852 5.536291 5.579580 38 H 3.998265 2.880398 4.907303 5.047644 4.194143 39 H 3.349861 1.083013 6.583174 3.865744 2.146274 40 H 2.151708 3.865138 8.644299 1.082415 3.409401 41 H 3.838667 2.163405 8.899501 3.399194 1.083096 42 H 3.400902 4.638287 7.077380 4.050062 5.152042 43 H 7.568289 8.314310 2.211831 8.912761 9.570702 44 H 5.558704 4.721620 8.034094 6.054344 5.274914 45 H 9.259379 9.532732 2.740655 10.625297 10.872731 46 H 7.287481 6.550994 2.670796 8.552451 7.921229 47 H 11.248240 11.153813 4.655688 12.614211 12.531874 48 H 9.708679 8.758014 4.630040 10.943816 10.092811 21 22 23 24 25 21 C 0.000000 22 C 6.877840 0.000000 23 C 4.794294 8.840242 0.000000 24 C 7.829189 2.538727 9.780051 0.000000 25 C 2.089991 7.711123 5.337752 8.006546 0.000000 26 C 8.953521 3.033742 11.087581 1.400235 9.207859 27 C 7.896385 3.763315 9.716016 1.400043 7.711769 28 C 9.981644 4.413859 12.185003 2.421473 10.023982 29 C 9.041942 4.946630 10.945714 2.421408 8.664071 30 C 10.022711 5.209763 12.122471 2.794416 9.778564 31 C 11.253475 6.621348 13.393857 4.229915 10.857400 32 H 4.831873 4.222483 4.841588 5.693526 5.970046 33 H 3.241122 3.836232 6.112127 4.600614 3.883502 34 H 2.645705 4.503998 5.151890 5.938344 4.135605 35 H 6.340305 4.877274 5.743005 4.911832 6.511191 36 H 6.021310 5.792498 4.343434 6.409727 6.494495 37 H 6.910461 4.659517 5.958466 5.393234 7.551611 38 H 3.708021 5.652630 5.092817 5.579080 3.189899 39 H 4.607740 7.257104 3.370057 7.384762 4.200471 40 H 4.708907 8.511639 2.161045 9.969444 6.012564 41 H 5.595794 9.416794 2.143683 9.809147 5.324038 42 H 1.080353 6.922717 4.875031 8.197973 3.149386 43 H 7.616045 1.079835 9.810047 2.943345 8.514870 44 H 3.134033 8.550271 5.900654 8.599025 1.080329 45 H 9.170562 2.746969 11.342235 2.161771 9.649679 46 H 7.207643 4.023318 8.800263 2.145806 6.904696 47 H 10.881880 5.078143 13.181343 3.404476 10.986182 48 H 9.309362 5.884897 11.086368 3.404585 8.693209 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454062 2.454859 1.435500 32 H 6.805351 6.145131 8.074223 7.523547 8.389471 33 H 5.741796 4.806925 6.813627 6.043925 6.944162 34 H 7.004555 6.341816 8.210274 7.650808 8.495961 35 H 6.207013 4.750995 7.156744 5.931236 7.039650 36 H 7.668315 6.413844 8.735356 7.651720 8.729749 37 H 6.494859 5.649444 7.607991 6.896065 7.784663 38 H 6.938024 5.164289 7.776924 6.238428 7.474466 39 H 8.777688 6.964124 9.657513 8.036330 9.329508 40 H 11.147343 10.200528 12.376757 11.527521 12.552370 41 H 11.190845 9.444742 12.118789 10.519542 11.815033 42 H 9.254153 8.431569 10.364868 9.635127 10.538911 43 H 2.931802 4.299625 4.260698 5.300773 5.285363 44 H 9.803739 8.153957 10.512419 8.986874 10.140194 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796147 0.000000 33 H 8.257776 3.317158 0.000000 34 H 9.859843 2.596399 1.778836 0.000000 35 H 8.288885 3.058563 4.272296 4.725597 0.000000 36 H 10.016896 2.494690 4.740900 4.534357 1.776170 37 H 9.103524 2.476313 4.895685 4.856781 1.774556 38 H 8.640395 4.034845 2.565175 3.477634 3.474082 39 H 10.479686 4.295664 4.508388 4.620577 3.509667 40 H 13.911341 4.513887 6.141294 4.680252 6.475781 41 H 12.960239 5.787032 6.573646 6.163899 5.544898 42 H 11.818163 4.753978 3.635544 2.542192 6.738445 43 H 6.625754 5.158457 4.667490 5.278384 5.935429 44 H 11.123568 6.907351 4.773286 5.187207 7.119058 45 H 4.584178 6.831619 6.000089 7.059209 6.641288 46 H 4.599206 5.581956 4.260907 5.806681 3.945608 47 H 2.674587 8.949799 7.729671 9.069227 8.158065 48 H 2.675620 8.054469 6.493895 8.154128 6.175105 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131717 4.675443 2.403594 0.000000 40 H 4.990407 6.194779 6.024045 4.948079 0.000000 41 H 4.508946 6.276568 4.742869 2.495743 4.297129 42 H 6.247718 7.042047 4.524315 5.262451 4.303733 43 H 6.831698 5.626756 6.640897 8.315191 9.350475 44 H 7.181745 8.308135 3.714353 4.576913 6.810715 45 H 7.950991 6.659827 7.492081 9.290220 11.199485 46 H 5.617977 5.090208 4.205203 5.936274 9.431924 47 H 9.705065 8.495862 8.823647 10.718792 13.287635 48 H 7.919700 7.341756 6.292695 8.001149 11.855513 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459965 7.592931 0.000000 44 H 5.556139 4.165026 9.356945 0.000000 45 H 11.634947 9.349056 2.297760 10.327133 0.000000 46 H 8.420656 7.811828 4.764488 7.317328 4.293870 47 H 13.172282 11.218626 4.718794 11.484574 2.456188 48 H 10.454774 9.996351 6.316751 8.892756 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833293 0.0628132 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7640407605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7218966798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000003 0.000003 0.000003 Rot= 1.000000 -0.000003 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000002566 -0.000002135 2 9 0.000000035 -0.000001816 -0.000000634 3 9 -0.000000268 0.000001366 0.000000112 4 8 0.000000269 0.000000818 0.000000320 5 7 0.000000340 -0.000001144 0.000002647 6 7 0.000000445 -0.000000360 -0.000001141 7 7 0.000000172 0.000000589 0.000002982 8 7 0.000000379 -0.000000549 0.000004238 9 7 -0.000000278 0.000001596 0.000000008 10 6 -0.000000046 0.000000034 0.000000308 11 6 -0.000000134 0.000000085 -0.000001247 12 6 0.000000404 -0.000001072 0.000001077 13 6 -0.000000393 0.000000615 -0.000000676 14 6 -0.000000047 0.000000576 -0.000002851 15 6 0.000000079 -0.000000714 -0.000000930 16 6 -0.000000080 -0.000000542 0.000000467 17 6 -0.000000092 0.000001826 0.000000629 18 6 -0.000000565 -0.000001194 -0.000001765 19 6 0.000000427 -0.000000186 0.000000054 20 6 -0.000000571 0.000002087 0.000000412 21 6 0.000000167 -0.000001425 0.000002698 22 6 0.000000624 -0.000002568 -0.000001123 23 6 0.000000033 0.000001349 -0.000000300 24 6 0.000000188 -0.000000481 -0.000000937 25 6 -0.000000742 0.000000455 0.000004705 26 6 0.000000662 -0.000001227 -0.000001312 27 6 -0.000000176 0.000000959 -0.000001023 28 6 -0.000000302 -0.000001031 -0.000000649 29 6 -0.000000193 0.000001211 0.000000090 30 6 0.000000117 0.000000819 -0.000000837 31 6 -0.000000350 0.000001040 -0.000000435 32 1 0.000000250 -0.000001089 -0.000001765 33 1 0.000000214 -0.000001162 0.000001391 34 1 0.000000209 -0.000002094 0.000000725 35 1 -0.000000193 0.000001735 -0.000002122 36 1 -0.000000041 0.000001362 -0.000002335 37 1 -0.000000146 0.000000606 -0.000003432 38 1 -0.000000347 0.000001505 0.000001466 39 1 -0.000000313 0.000002532 0.000000576 40 1 0.000000070 -0.000001044 -0.000000345 41 1 -0.000000491 0.000003203 0.000000453 42 1 0.000000214 -0.000002002 0.000002644 43 1 0.000000487 -0.000003303 -0.000001704 44 1 -0.000000042 0.000001205 0.000004991 45 1 0.000000286 -0.000002318 -0.000001814 46 1 -0.000000117 0.000001274 -0.000000203 47 1 0.000000231 -0.000001316 -0.000001336 48 1 -0.000000365 0.000002359 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000161 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 162 163 211 249 DE= 4.55D-12 DEPred=-6.99D-11 R=-6.51D-02 Trust test=-6.51D-02 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00202 0.00283 0.00314 0.00490 0.00540 Eigenvalues --- 0.00645 0.01014 0.01166 0.01522 0.01715 Eigenvalues --- 0.01777 0.01818 0.01885 0.02057 0.02100 Eigenvalues --- 0.02143 0.02151 0.02179 0.02191 0.02198 Eigenvalues --- 0.02214 0.02220 0.02237 0.02264 0.02277 Eigenvalues --- 0.02283 0.02312 0.02354 0.02410 0.02506 Eigenvalues --- 0.02535 0.02773 0.02896 0.03961 0.04439 Eigenvalues --- 0.05007 0.05296 0.05557 0.05616 0.05638 Eigenvalues --- 0.05680 0.05901 0.06549 0.06822 0.07316 Eigenvalues --- 0.08197 0.08273 0.08593 0.09274 0.12536 Eigenvalues --- 0.13385 0.14751 0.15044 0.15523 0.15636 Eigenvalues --- 0.15916 0.15981 0.15994 0.16004 0.16026 Eigenvalues --- 0.16048 0.16059 0.16151 0.16497 0.16605 Eigenvalues --- 0.17600 0.19772 0.20688 0.21579 0.21855 Eigenvalues --- 0.22300 0.22709 0.23027 0.23188 0.23792 Eigenvalues --- 0.24244 0.24411 0.24535 0.24972 0.25143 Eigenvalues --- 0.25298 0.25523 0.25976 0.26801 0.27429 Eigenvalues --- 0.28498 0.29879 0.30089 0.31853 0.32400 Eigenvalues --- 0.32844 0.33621 0.33876 0.34443 0.34527 Eigenvalues --- 0.34656 0.34716 0.34889 0.35114 0.35373 Eigenvalues --- 0.35499 0.35528 0.35575 0.35631 0.35679 Eigenvalues --- 0.35744 0.35816 0.36069 0.36210 0.37087 Eigenvalues --- 0.37341 0.40011 0.41934 0.42168 0.42898 Eigenvalues --- 0.43296 0.43772 0.44927 0.45983 0.46574 Eigenvalues --- 0.46687 0.47273 0.47432 0.47864 0.47886 Eigenvalues --- 0.49468 0.49828 0.50578 0.51316 0.51352 Eigenvalues --- 0.53417 0.53770 0.55059 0.56008 0.62135 Eigenvalues --- 0.64886 0.67649 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.57860259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60470 0.39530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.800369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710374 2.595246 2 9 0 -3.549832 -0.978242 1.772328 3 9 0 -6.993187 -0.951990 -1.392026 4 8 0 -0.814881 0.230091 -1.271351 5 7 0 -2.110089 2.017347 0.699231 6 7 0 1.553245 -1.056717 0.251091 7 7 0 -1.842802 2.724435 -0.423193 8 7 0 -3.649902 3.570802 0.627739 9 7 0 8.624526 1.004061 -1.667006 10 6 0 -1.512281 -0.225104 -0.138767 11 6 0 -0.879978 -1.585528 0.283927 12 6 0 -1.358419 0.815100 0.998553 13 6 0 -2.998292 -0.432521 -0.467526 14 6 0 -0.817009 -2.562803 -0.894343 15 6 0 0.486857 -1.414915 0.895935 16 6 0 -3.943198 -0.794315 0.490854 17 6 0 -3.470597 -0.256779 -1.768117 18 6 0 2.655281 -0.988005 1.077173 19 6 0 -5.286950 -0.974742 0.214111 20 6 0 -4.810338 -0.427855 -2.099006 21 6 0 -3.193762 2.528162 1.301883 22 6 0 2.412471 -1.306174 2.384746 23 6 0 -5.696819 -0.783853 -1.096136 24 6 0 3.949627 -0.574730 0.501323 25 6 0 -2.793027 3.643552 -0.419563 26 6 0 5.148110 -0.723139 1.210034 27 6 0 3.983974 -0.018740 -0.783130 28 6 0 6.352222 -0.316815 0.657988 29 6 0 5.183008 0.389052 -1.346138 30 6 0 6.372909 0.242790 -0.624787 31 6 0 7.618182 0.663636 -1.201712 32 1 0 -1.534006 -2.002962 1.054635 33 1 0 -0.303012 1.077056 1.095201 34 1 0 -1.721725 0.427235 1.949159 35 1 0 -0.154825 -2.176453 -1.669805 36 1 0 -1.811707 -2.712817 -1.320755 37 1 0 -0.436263 -3.529574 -0.556744 38 1 0 -1.005253 1.178554 -1.369896 39 1 0 -2.756054 0.014980 -2.535250 40 1 0 -5.984592 -1.252075 0.993857 41 1 0 -5.164902 -0.289038 -3.112965 42 1 0 -3.601834 2.117718 2.214120 43 1 0 3.096827 -1.312831 3.220004 44 1 0 -2.862543 4.390563 -1.196900 45 1 0 5.149724 -1.170954 2.197653 46 1 0 3.056684 0.090739 -1.332876 47 1 0 7.276201 -0.436341 1.212106 48 1 0 5.201971 0.821329 -2.340129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603204 4.266615 6.291530 0.000000 5 N 5.071085 3.492556 6.085636 2.958892 0.000000 6 N 2.560267 5.325571 8.703580 3.095436 4.803198 7 N 5.961706 4.630775 6.401657 2.828028 1.353237 8 N 7.154738 4.691898 5.976007 4.775379 2.188461 9 N 9.349833 12.805214 15.742132 9.479344 11.038921 10 C 3.851544 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116449 6.370363 2.391568 3.829668 12 C 3.661432 2.935488 6.370878 2.406269 1.449137 13 C 5.012201 2.370433 4.133248 2.419188 2.855185 14 C 3.922254 4.134039 6.402154 2.818225 5.018894 15 C 1.745966 4.153746 7.835823 3.016238 4.308508 16 C 5.231403 1.353050 3.587831 3.733784 3.362909 17 C 6.247538 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243938 9.959477 4.363639 5.646568 19 C 6.538401 2.333588 2.343382 4.863911 4.390944 20 C 7.394977 4.108410 2.353587 4.132987 4.593527 21 C 5.937449 3.555696 5.814141 4.190673 1.341071 22 C 1.716224 6.002637 10.141788 5.113017 5.860059 23 C 7.493171 3.588235 1.340296 4.989198 4.892310 24 C 3.982660 7.617096 11.111808 5.146906 6.593799 25 C 7.096647 5.170891 6.301272 4.036127 2.088695 26 C 4.708263 8.719830 12.419106 6.528643 7.775129 27 C 4.968184 8.013066 11.033575 4.830039 6.593985 28 C 6.082094 9.986486 13.516877 7.442366 8.778423 29 C 6.286814 9.373196 12.249907 6.000461 7.747525 30 C 6.761082 10.280946 13.441305 7.216822 8.767173 31 C 8.192487 11.673269 14.701653 8.444487 10.004268 32 H 2.777002 2.372486 6.073989 3.303615 4.076894 33 H 3.338465 3.901870 7.420362 2.565136 2.075202 34 H 3.336936 2.312706 6.391721 3.351554 2.059515 35 H 4.386443 4.980970 6.952674 2.527032 5.198398 36 H 4.789846 3.949303 5.472964 3.107541 5.152070 37 H 3.830204 4.650611 7.094709 3.845660 5.928533 38 H 5.213140 4.582600 6.355711 0.972386 2.491089 39 H 6.453404 4.491302 4.493917 2.326341 3.858576 40 H 6.945153 2.570810 2.607633 5.835572 5.078159 41 H 8.347633 5.191295 2.596875 4.752234 5.402234 42 H 5.814334 3.127755 5.824833 4.845488 2.128442 43 H 2.453392 6.810711 11.099973 6.152587 6.675054 44 H 8.044198 6.173552 6.755973 4.637670 3.129481 45 H 4.442694 8.712078 12.664282 7.040840 8.069413 46 H 4.894767 7.377741 10.103994 3.874560 5.876803 47 H 6.784173 10.854054 14.514229 8.489834 9.715249 48 H 7.107572 9.835894 12.359832 6.139573 8.008395 6 7 8 9 10 6 N 0.000000 7 N 5.126880 0.000000 8 N 6.973417 2.255306 0.000000 9 N 7.611105 10.680436 12.748160 0.000000 10 C 3.200159 2.981597 4.423332 10.324786 0.000000 11 C 2.490239 4.472452 5.863312 10.042295 1.558599 12 C 3.541213 2.429310 3.603095 10.334413 1.548933 13 C 4.650002 3.362066 4.201285 11.772528 1.536012 14 C 3.032889 5.406395 6.925541 10.122357 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507924 4.198660 4.377101 12.877818 2.574836 17 C 5.473216 3.653242 4.519144 12.161083 2.547703 18 C 1.378992 6.022131 7.793590 6.865182 4.407845 19 C 6.840786 5.094333 4.849020 14.176863 3.864533 20 C 6.812753 4.642365 4.977049 13.517861 3.841982 21 C 6.040663 2.199887 1.322737 12.280437 3.533176 22 C 2.313651 6.499051 7.976486 7.768108 4.789624 23 C 7.379220 5.254939 5.111227 14.443803 4.328870 24 C 2.457148 6.729892 8.657613 5.389704 5.510389 25 C 6.436799 1.322013 1.355127 11.784886 4.084808 26 C 3.735492 7.964047 9.807243 4.831774 6.813817 27 C 2.838213 6.450262 8.552861 4.833434 5.537743 28 C 4.872700 8.807756 10.731121 3.509084 7.905291 29 C 4.220968 7.461089 9.593749 3.510732 6.830946 30 C 5.068041 8.584702 10.634906 2.595290 7.913997 31 C 6.469445 9.714073 11.779993 1.159790 9.234991 32 H 3.327488 4.962621 5.977132 10.938248 2.141368 33 H 2.951474 2.718516 4.199877 9.345376 2.163476 34 H 3.976302 3.304518 3.917401 10.975167 2.197464 35 H 2.803774 5.331229 7.108109 9.337701 2.827459 36 H 4.066480 5.510925 6.830774 11.083773 2.770463 37 H 3.275021 6.411616 7.883262 10.192371 3.500292 38 H 3.764299 1.996868 4.087489 9.635941 1.934687 39 H 5.242354 3.554709 4.842245 11.456427 2.710671 40 H 7.576863 5.913974 5.370752 15.019876 4.726423 41 H 7.552463 5.229937 5.584484 13.925201 4.710794 42 H 6.364382 3.227649 2.151829 12.875839 3.923153 43 H 3.355993 7.346586 8.722847 7.733453 5.805891 44 H 7.160218 2.101066 2.149709 11.985080 4.924148 45 H 4.091066 8.422488 10.118414 5.633872 7.122907 46 H 2.466969 5.636385 7.805969 5.652138 4.732979 47 H 5.836150 9.788816 11.652399 3.490275 8.894205 48 H 4.853317 7.544885 9.732600 3.492902 7.142982 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849594 4.491617 17 C 3.561990 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400813 5.887066 4.292280 2.217468 19 C 4.449645 4.387738 2.448794 4.871445 5.830565 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828279 2.528849 3.454658 6.032436 5.409215 22 C 3.915570 4.543231 6.178598 4.770857 2.436467 23 C 5.074368 5.076030 2.792961 5.197876 6.527207 24 C 4.939033 5.509466 7.016585 5.349872 3.585024 25 C 5.612301 3.474089 4.081519 6.530612 6.170596 26 C 6.159483 6.689232 8.322411 6.587520 4.722763 27 C 5.220292 5.693052 7.001632 5.434525 4.122909 28 C 7.352160 7.800718 9.418720 7.671510 5.972013 29 C 6.581479 6.961994 8.269257 6.702072 5.507723 30 C 7.534777 7.920619 9.396818 7.722625 6.301284 31 C 8.915413 9.243564 10.698136 9.036418 7.718568 32 H 1.093615 2.824084 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744586 1.089074 2.865165 4.224256 3.062782 35 H 2.166127 4.185470 3.545713 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716991 3.776154 3.753194 39 H 3.745536 3.883469 2.129417 3.619037 4.932960 40 H 5.164521 5.067022 3.424223 5.655724 6.474239 41 H 5.619639 5.710780 3.422446 5.384836 7.020061 42 H 4.984795 2.864843 3.749561 6.270970 5.561879 43 H 4.950746 5.414070 7.177973 5.814498 3.496235 44 H 6.468158 4.457167 4.879810 7.254311 7.021539 45 H 6.339678 6.909282 8.604570 6.862914 4.847300 46 H 4.573973 5.045136 6.138840 4.715834 3.720027 47 H 8.288871 8.727449 10.410878 8.628964 6.866786 48 H 7.047605 7.361084 8.504299 7.054840 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793876 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154208 6.828268 4.223153 4.787213 22 C 6.651568 7.277224 1.367455 8.006409 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895886 7.766027 1.475713 9.249695 9.138942 25 C 4.674015 4.182138 7.305861 5.286760 4.844216 26 C 9.119987 9.130662 2.510379 10.485497 10.497982 27 C 8.066263 7.523130 2.483067 9.373284 8.901619 28 C 10.307842 10.118170 3.780685 11.666200 11.498525 29 C 9.384164 8.687925 3.762728 10.673066 10.054904 30 C 10.427958 9.922267 4.269927 11.753232 11.299916 31 C 11.775225 11.141320 5.705403 13.085537 12.508581 32 H 2.753703 3.842846 4.310542 3.980993 4.812563 33 H 4.137417 4.473399 3.607811 5.461303 5.725705 34 H 2.924685 4.164681 4.682035 4.205563 5.163172 35 H 4.574989 3.832644 4.105483 5.597496 4.991554 36 H 3.392025 2.997361 5.355280 4.177803 3.849482 37 H 4.569212 4.624478 4.322836 5.536294 5.579584 38 H 3.998265 2.880396 4.907305 5.047643 4.194141 39 H 3.349861 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400899 4.638284 7.077404 4.050058 5.152037 43 H 7.568294 8.314304 2.211831 8.912767 9.570700 44 H 5.558712 4.721631 8.034101 6.054354 5.274927 45 H 9.259388 9.532733 2.740655 10.625305 10.872732 46 H 7.287500 6.551000 2.670796 8.552464 7.921232 47 H 11.248256 11.153817 4.655688 12.614224 12.531877 48 H 9.708702 8.758022 4.630040 10.943834 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794292 8.840245 0.000000 24 C 7.829230 2.538728 9.780057 0.000000 25 C 2.089991 7.711105 5.337759 8.006579 0.000000 26 C 8.953560 3.033743 11.087587 1.400236 9.207890 27 C 7.896448 3.763315 9.716023 1.400044 7.711829 28 C 9.981699 4.413860 12.185009 2.421472 10.024031 29 C 9.042018 4.946631 10.945722 2.421408 8.664147 30 C 10.022783 5.209764 12.122479 2.794416 9.778634 31 C 11.253559 6.621349 13.393865 4.229915 10.857483 32 H 4.831874 4.222486 4.841596 5.693525 5.970051 33 H 3.241121 3.836217 6.112126 4.600655 3.883502 34 H 2.645705 4.504000 5.151886 5.938383 4.135604 35 H 6.340306 4.877271 5.743007 4.911805 6.511196 36 H 6.021310 5.792500 4.343438 6.409707 6.494502 37 H 6.910461 4.659523 5.958471 5.393203 7.551615 38 H 3.708021 5.652614 5.092816 5.579095 3.189903 39 H 4.607739 7.257096 3.370056 7.384760 4.200479 40 H 4.708907 8.511649 2.161045 9.969458 6.012571 41 H 5.595793 9.416792 2.143682 9.809145 5.324046 42 H 1.080353 6.922717 4.875026 8.198018 3.149385 43 H 7.616031 1.079835 9.810050 2.943346 8.514843 44 H 3.134033 8.550249 5.900665 8.599055 1.080329 45 H 9.170585 2.746970 11.342239 2.161771 9.649694 46 H 7.207709 4.023318 8.800270 2.145806 6.904762 47 H 10.881933 5.078145 13.181350 3.404476 10.986228 48 H 9.309451 5.884898 11.086377 3.404585 8.693303 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145129 8.074219 7.523544 8.389467 33 H 5.741831 4.806989 6.813675 6.043997 6.944227 34 H 7.004591 6.341868 8.210320 7.650868 8.496018 35 H 6.206989 4.750954 7.156712 5.931191 7.039609 36 H 7.668296 6.413813 8.735329 7.651684 8.729714 37 H 6.494830 5.649398 7.607952 6.896012 7.784612 38 H 6.938037 5.164319 7.776945 6.238466 7.474498 39 H 8.777686 6.964124 9.657512 8.036331 9.329508 40 H 11.147357 10.200544 12.376773 11.527540 12.552389 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254198 8.431633 10.364928 9.635205 10.538987 43 H 2.931804 4.299625 4.260701 5.300774 5.285365 44 H 9.803766 8.154014 10.512464 8.986949 10.140262 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257848 3.317153 0.000000 34 H 9.859906 2.596396 1.778836 0.000000 35 H 8.288839 3.058563 4.272298 4.725597 0.000000 36 H 10.016856 2.494692 4.740901 4.534354 1.776170 37 H 9.103466 2.476313 4.895684 4.856779 1.774556 38 H 8.640432 4.034845 2.565180 3.477634 3.474082 39 H 10.479687 4.295667 4.508391 4.620574 3.509667 40 H 13.911361 4.513894 6.141293 4.680248 6.475782 41 H 12.960236 5.787039 6.573648 6.163896 5.544901 42 H 11.818250 4.753980 3.635544 2.542193 6.738446 43 H 6.625756 5.158461 4.667467 5.278382 5.935428 44 H 11.123651 6.907357 4.773285 5.187207 7.119064 45 H 4.584178 6.831616 6.000107 7.059233 6.641272 46 H 4.599205 5.581955 4.260978 5.806735 3.945563 47 H 2.674588 8.949796 7.729716 9.069271 8.158035 48 H 2.675619 8.054467 6.493977 8.154194 6.175054 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131719 4.675444 2.403592 0.000000 40 H 4.990408 6.194782 6.024044 4.948079 0.000000 41 H 4.508951 6.276573 4.742868 2.495743 4.297129 42 H 6.247717 7.042048 4.524316 5.262449 4.303730 43 H 6.831702 5.626767 6.640877 8.315181 9.350486 44 H 7.181755 8.308141 3.714358 4.576925 6.810725 45 H 7.950978 6.659808 7.492085 9.290217 11.199496 46 H 5.617944 5.090160 4.205240 5.936274 9.431941 47 H 9.705039 8.495824 8.823667 10.718791 13.287652 48 H 7.919658 7.341697 6.292741 8.001152 11.855533 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459962 7.592926 0.000000 44 H 5.556152 4.165025 9.356913 0.000000 45 H 11.634945 9.349086 2.297764 10.327143 0.000000 46 H 8.420654 7.811894 4.764487 7.317391 4.293870 47 H 13.172281 11.218684 4.718798 11.484617 2.456188 48 H 10.454772 9.996439 6.316752 8.892850 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833301 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630387895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208947284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000377 -0.000002764 -0.000001767 2 9 0.000000217 -0.000001801 -0.000000418 3 9 -0.000000230 0.000001454 0.000000098 4 8 -0.000000132 0.000001289 0.000000409 5 7 0.000000138 -0.000000469 0.000002172 6 7 0.000000273 -0.000000076 -0.000001218 7 7 -0.000000251 0.000000337 0.000003286 8 7 -0.000000114 -0.000000370 0.000004429 9 7 -0.000000290 0.000001689 -0.000000017 10 6 -0.000000061 0.000000125 0.000000114 11 6 -0.000000090 -0.000000210 -0.000001470 12 6 0.000000107 -0.000000935 0.000001122 13 6 -0.000000100 0.000000462 -0.000000068 14 6 -0.000000134 0.000000823 -0.000002484 15 6 0.000000050 -0.000000995 -0.000001265 16 6 0.000000066 -0.000000504 -0.000000125 17 6 -0.000000177 0.000001791 0.000000396 18 6 0.000000047 -0.000001190 -0.000001268 19 6 0.000000041 -0.000000165 -0.000000152 20 6 -0.000000330 0.000002133 0.000000325 21 6 0.000000438 -0.000001705 0.000003242 22 6 0.000000384 -0.000002520 -0.000001616 23 6 -0.000000097 0.000001169 0.000000063 24 6 0.000000100 -0.000000583 -0.000001024 25 6 0.000000321 0.000000144 0.000004005 26 6 0.000000130 -0.000001323 -0.000001396 27 6 -0.000000131 0.000000741 -0.000000481 28 6 0.000000020 -0.000000811 -0.000000956 29 6 -0.000000272 0.000001339 -0.000000222 30 6 -0.000000120 0.000000611 -0.000000544 31 6 0.000000027 0.000001136 -0.000000407 32 1 0.000000163 -0.000001112 -0.000001719 33 1 0.000000163 -0.000001175 0.000001255 34 1 0.000000276 -0.000002020 0.000000776 35 1 -0.000000234 0.000001693 -0.000002106 36 1 -0.000000180 0.000001350 -0.000002405 37 1 -0.000000102 0.000000543 -0.000003444 38 1 -0.000000196 0.000001358 0.000001451 39 1 -0.000000344 0.000002542 0.000000503 40 1 0.000000122 -0.000000975 -0.000000348 41 1 -0.000000433 0.000003183 0.000000504 42 1 0.000000282 -0.000002166 0.000002790 43 1 0.000000414 -0.000003359 -0.000001734 44 1 -0.000000188 0.000001272 0.000004956 45 1 0.000000310 -0.000002337 -0.000001843 46 1 -0.000000153 0.000001315 -0.000000238 47 1 0.000000207 -0.000001314 -0.000001353 48 1 -0.000000314 0.000002380 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004956 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000088 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 162 163 211 250 DE= 1.77D-11 DEPred=-3.80D-11 R=-4.67D-01 Trust test=-4.67D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00256 0.00391 0.00454 0.00524 Eigenvalues --- 0.00614 0.01010 0.01154 0.01497 0.01658 Eigenvalues --- 0.01743 0.01858 0.01883 0.02061 0.02103 Eigenvalues --- 0.02143 0.02150 0.02174 0.02189 0.02200 Eigenvalues --- 0.02212 0.02220 0.02237 0.02264 0.02275 Eigenvalues --- 0.02282 0.02307 0.02361 0.02400 0.02521 Eigenvalues --- 0.02531 0.02750 0.02879 0.03958 0.04472 Eigenvalues --- 0.04999 0.05290 0.05531 0.05619 0.05638 Eigenvalues --- 0.05681 0.05925 0.06545 0.06763 0.07278 Eigenvalues --- 0.08094 0.08260 0.08626 0.09278 0.12530 Eigenvalues --- 0.13346 0.14762 0.15326 0.15506 0.15621 Eigenvalues --- 0.15909 0.15969 0.15992 0.16004 0.16036 Eigenvalues --- 0.16051 0.16058 0.16153 0.16443 0.16618 Eigenvalues --- 0.17537 0.19740 0.20571 0.21700 0.21895 Eigenvalues --- 0.22230 0.22698 0.22980 0.23187 0.23787 Eigenvalues --- 0.24234 0.24383 0.24496 0.24971 0.25191 Eigenvalues --- 0.25290 0.25564 0.25955 0.26680 0.27440 Eigenvalues --- 0.28520 0.29725 0.30408 0.31847 0.32372 Eigenvalues --- 0.32855 0.33668 0.33946 0.34438 0.34531 Eigenvalues --- 0.34675 0.34704 0.34900 0.35068 0.35361 Eigenvalues --- 0.35502 0.35527 0.35562 0.35597 0.35684 Eigenvalues --- 0.35732 0.35860 0.36070 0.36239 0.36918 Eigenvalues --- 0.37406 0.39993 0.41884 0.42172 0.42876 Eigenvalues --- 0.43267 0.43761 0.45093 0.45946 0.46549 Eigenvalues --- 0.46678 0.47347 0.47573 0.47835 0.47937 Eigenvalues --- 0.49482 0.49931 0.50731 0.51212 0.51838 Eigenvalues --- 0.53595 0.53841 0.55175 0.56047 0.62235 Eigenvalues --- 0.65016 0.67095 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.13668001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48365 0.51635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 -0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 -0.00000 2.61928 R35 2.04547 0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 0.00000 -0.00000 2.10616 A29 2.03125 0.00000 -0.00000 0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 -0.00000 0.00000 0.00000 1.98572 A37 2.11388 -0.00000 -0.00000 0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 -0.00000 0.00000 2.18356 A39 2.08229 0.00000 -0.00000 0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 0.00000 2.15883 A42 2.13249 0.00000 -0.00000 0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 -0.00000 -0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 -0.00000 0.00000 -0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12045 0.00000 -0.00000 0.00000 -0.00000 2.12045 A53 2.09586 0.00000 -0.00000 0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A55 2.14119 0.00000 -0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 0.00000 1.92119 A58 2.11143 -0.00000 -0.00000 0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 -0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 0.00000 2.06852 A61 2.08456 0.00000 -0.00000 0.00000 -0.00000 2.08456 A62 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A63 2.12179 -0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A66 2.00346 0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 -0.00000 2.15618 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10134 A71 2.07451 -0.00000 -0.00000 0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 0.00000 2.10685 A73 2.07670 0.00000 -0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 0.00000 2.08892 A76 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 -0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 -0.00000 -0.00000 0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 0.00000 2.10007 A80 2.09385 0.00000 -0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 -0.00000 0.00000 -0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A84 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14111 -0.00000 0.00000 -0.00000 0.00000 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 -0.00000 3.12240 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 0.00000 0.00000 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-0.00128 D25 3.13483 0.00000 0.00000 -0.00000 0.00000 3.13483 D26 0.01486 0.00000 -0.00000 0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D30 -0.91327 0.00000 0.00000 0.00000 0.00001 -0.91327 D31 1.25626 0.00000 0.00000 0.00000 0.00001 1.25626 D32 -2.98095 0.00000 0.00000 0.00000 0.00001 -2.98095 D33 -2.98383 0.00000 0.00000 0.00000 0.00001 -2.98382 D34 -0.81430 0.00000 0.00000 0.00000 0.00001 -0.81429 D35 1.23168 0.00000 0.00000 0.00000 0.00001 1.23168 D36 1.18260 0.00000 0.00000 0.00000 0.00001 1.18261 D37 -2.93106 0.00000 0.00000 0.00000 0.00001 -2.93105 D38 -0.88508 0.00000 0.00000 0.00000 0.00001 -0.88507 D39 1.23354 -0.00000 0.00000 0.00000 0.00000 1.23354 D40 -0.85046 0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 -0.00000 0.00000 1.20396 D44 -0.90284 -0.00000 0.00000 -0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 0.00000 0.00000 0.00000 0.00000 -2.96961 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06490 0.00000 0.00000 0.00000 0.00000 -3.06490 D49 0.07177 0.00000 0.00000 0.00000 0.00000 0.07177 D50 1.15600 0.00000 -0.00000 0.00000 0.00000 1.15601 D51 -1.99051 0.00000 0.00000 0.00000 0.00000 -1.99051 D52 -0.96256 0.00000 -0.00000 0.00000 0.00000 -0.96255 D53 2.17411 -0.00000 0.00000 0.00000 0.00000 2.17412 D54 1.11830 -0.00000 -0.00000 0.00000 0.00000 1.11830 D55 -0.98360 -0.00000 -0.00000 0.00000 0.00000 -0.98359 D56 -3.07230 -0.00000 -0.00000 0.00000 0.00000 -3.07230 D57 -1.07046 -0.00000 -0.00000 0.00000 -0.00000 -1.07047 D58 3.11083 -0.00000 -0.00000 0.00000 -0.00000 3.11083 D59 1.02213 -0.00000 -0.00000 0.00000 -0.00000 1.02212 D60 -3.12345 0.00000 -0.00000 0.00000 -0.00000 -3.12345 D61 1.05784 0.00000 -0.00000 0.00000 0.00000 1.05784 D62 -1.03086 0.00000 -0.00000 0.00000 0.00000 -1.03086 D63 1.93026 0.00000 0.00002 -0.00000 0.00002 1.93028 D64 -1.21956 0.00000 0.00002 -0.00000 0.00002 -1.21954 D65 -2.17295 0.00000 0.00002 -0.00000 0.00002 -2.17294 D66 0.96041 0.00000 0.00002 -0.00000 0.00002 0.96043 D67 -0.10465 0.00000 0.00002 -0.00000 0.00002 -0.10463 D68 3.02872 0.00000 0.00002 -0.00000 0.00002 3.02873 D69 -0.00295 -0.00000 0.00000 -0.00000 -0.00000 -0.00295 D70 3.13222 -0.00000 0.00000 -0.00000 -0.00000 3.13222 D71 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D73 -3.13425 0.00000 -0.00000 0.00000 0.00000 -3.13425 D74 0.01503 0.00000 -0.00000 0.00000 0.00000 0.01503 D75 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D76 -3.13117 0.00000 -0.00000 0.00000 -0.00000 -3.13117 D77 3.13832 -0.00000 -0.00000 0.00000 0.00000 3.13832 D78 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D80 -3.13692 0.00000 0.00000 0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 -0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 0.00000 0.00000 -3.12306 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00395 D89 -2.92869 -0.00000 -0.00001 -0.00000 -0.00001 -2.92870 D90 0.21462 0.00000 -0.00000 -0.00000 -0.00001 0.21461 D91 0.22800 0.00000 -0.00000 -0.00000 -0.00001 0.22799 D92 -2.91188 0.00000 -0.00000 -0.00000 -0.00000 -2.91188 D93 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00000 3.13220 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 -0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 -0.00000 0.00000 -0.01181 D113 0.00120 0.00000 -0.00000 0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00532 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.359452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710412 2.595236 2 9 0 -3.549824 -0.978221 1.772336 3 9 0 -6.993197 -0.951968 -1.392000 4 8 0 -0.814882 0.230072 -1.271365 5 7 0 -2.110068 2.017345 0.699216 6 7 0 1.553240 -1.056727 0.251088 7 7 0 -1.842788 2.724423 -0.423215 8 7 0 -3.649872 3.570809 0.627729 9 7 0 8.624510 1.004122 -1.666979 10 6 0 -1.512278 -0.225113 -0.138775 11 6 0 -0.879982 -1.585539 0.283922 12 6 0 -1.358403 0.815095 0.998539 13 6 0 -2.998292 -0.432522 -0.467525 14 6 0 -0.817020 -2.562817 -0.894346 15 6 0 0.486854 -1.414933 0.895929 16 6 0 -3.943196 -0.794301 0.490862 17 6 0 -3.470603 -0.256788 -1.768116 18 6 0 2.655278 -0.988022 1.077170 19 6 0 -5.286952 -0.974720 0.214128 20 6 0 -4.810346 -0.427857 -2.098996 21 6 0 -3.193732 2.528171 1.301876 22 6 0 2.412469 -1.306208 2.384739 23 6 0 -5.696825 -0.783839 -1.096119 24 6 0 3.949621 -0.574735 0.501324 25 6 0 -2.793008 3.643546 -0.419583 26 6 0 5.148104 -0.723140 1.210036 27 6 0 3.983965 -0.018734 -0.783123 28 6 0 6.352214 -0.316801 0.657996 29 6 0 5.182997 0.389074 -1.346126 30 6 0 6.372898 0.242816 -0.624773 31 6 0 7.618169 0.663681 -1.201691 32 1 0 -1.534012 -2.002968 1.054630 33 1 0 -0.302994 1.077045 1.095177 34 1 0 -1.721704 0.427238 1.949149 35 1 0 -0.154834 -2.176473 -1.669809 36 1 0 -1.811718 -2.712827 -1.320757 37 1 0 -0.436279 -3.529591 -0.556745 38 1 0 -1.005250 1.178535 -1.369915 39 1 0 -2.756061 0.014959 -2.535253 40 1 0 -5.984592 -1.252041 0.993880 41 1 0 -5.164915 -0.289046 -3.112954 42 1 0 -3.601797 2.117735 2.214120 43 1 0 3.096826 -1.312874 3.219996 44 1 0 -2.862527 4.390551 -1.196924 45 1 0 5.149721 -1.170965 2.197651 46 1 0 3.056676 0.090743 -1.332870 47 1 0 7.276192 -0.436323 1.212115 48 1 0 5.201959 0.821360 -2.340113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749409 4.676593 0.000000 4 O 4.603216 4.266615 6.291530 0.000000 5 N 5.071102 3.492549 6.085635 2.958892 0.000000 6 N 2.560267 5.325564 8.703580 3.095435 4.803183 7 N 5.961726 4.630766 6.401648 2.828027 1.353237 8 N 7.154752 4.691887 5.976005 4.775380 2.188460 9 N 9.349833 12.805194 15.742130 9.479334 11.038871 10 C 3.851552 2.893288 5.669158 1.405815 2.467428 11 C 2.835540 3.116452 6.370363 2.391569 3.829668 12 C 3.661447 2.935485 6.370878 2.406269 1.449137 13 C 5.012203 2.370433 4.133248 2.419188 2.855184 14 C 3.922247 4.134049 6.402160 2.818223 5.018894 15 C 1.745966 4.153743 7.835822 3.016243 4.308507 16 C 5.231402 1.353050 3.587831 3.733783 3.362904 17 C 6.247539 3.614075 3.610181 2.745296 3.620837 18 C 2.535068 6.243929 9.959476 4.363643 5.646557 19 C 6.538398 2.333588 2.343382 4.863910 4.390940 20 C 7.394976 4.108410 2.353587 4.132987 4.593529 21 C 5.937461 3.555688 5.814143 4.190675 1.341071 22 C 1.716224 6.002629 10.141784 5.113027 5.860062 23 C 7.493169 3.588235 1.340296 4.989198 4.892309 24 C 3.982659 7.617083 11.111806 5.146905 6.593775 25 C 7.096665 5.170880 6.301264 4.036127 2.088695 26 C 4.708263 8.719817 12.419104 6.528642 7.775105 27 C 4.968184 8.013050 11.033573 4.830033 6.593951 28 C 6.082094 9.986470 13.516875 7.442363 8.778391 29 C 6.286814 9.373179 12.249906 6.000452 7.747483 30 C 6.761082 10.280929 13.441303 7.216815 8.767133 31 C 8.192487 11.673250 14.701651 8.444478 10.004222 32 H 2.777000 2.372490 6.073985 3.303615 4.076896 33 H 3.338489 3.901868 7.420361 2.565135 2.075203 34 H 3.336946 2.312704 6.391723 3.351554 2.059515 35 H 4.386437 4.980977 6.952683 2.527030 5.198397 36 H 4.789840 3.949316 5.472971 3.107536 5.152071 37 H 3.830191 4.650621 7.094713 3.845658 5.928533 38 H 5.213156 4.582597 6.355708 0.972386 2.491090 39 H 6.453407 4.491302 4.493918 2.326341 3.858581 40 H 6.945148 2.570810 2.607634 5.835571 5.078153 41 H 8.347632 5.191295 2.596875 4.752233 5.402237 42 H 5.814341 3.127750 5.824841 4.845490 2.128442 43 H 2.453391 6.810703 11.099969 6.152598 6.675061 44 H 8.044218 6.173540 6.755960 4.637670 3.129481 45 H 4.442694 8.712068 12.664280 7.040842 8.069396 46 H 4.894767 7.377725 10.103993 3.874552 5.876769 47 H 6.784173 10.854038 14.514226 8.489831 9.715217 48 H 7.107571 9.835875 12.359831 6.139561 8.008348 6 7 8 9 10 6 N 0.000000 7 N 5.126869 0.000000 8 N 6.973402 2.255306 0.000000 9 N 7.611106 10.680389 12.748099 0.000000 10 C 3.200153 2.981595 4.423332 10.324771 0.000000 11 C 2.490239 4.472450 5.863312 10.042297 1.558599 12 C 3.541196 2.429310 3.603095 10.334373 1.548933 13 C 4.649998 3.362061 4.201285 11.772517 1.536012 14 C 3.032896 5.406392 6.925542 10.122376 2.553259 15 C 1.296654 4.929669 6.483985 8.868019 2.546137 16 C 5.507919 4.198651 4.377095 12.877804 2.574836 17 C 5.473215 3.653239 4.519149 12.161080 2.547703 18 C 1.378992 6.022126 7.793578 6.865182 4.407842 19 C 6.840783 5.094323 4.849013 14.176852 3.864533 20 C 6.812753 4.642360 4.977053 13.517861 3.841982 21 C 6.040646 2.199887 1.322737 12.280378 3.533177 22 C 2.313651 6.499062 7.976488 7.768107 4.789627 23 C 7.379219 5.254931 5.111226 14.443798 4.328870 24 C 2.457148 6.729875 8.657587 5.389704 5.510381 25 C 6.436788 1.322012 1.355127 11.784832 4.084806 26 C 3.735493 7.964031 9.807216 4.831774 6.813811 27 C 2.838212 6.450233 8.552824 4.833434 5.537731 28 C 4.872701 8.807731 10.731084 3.509084 7.905282 29 C 4.220967 7.461051 9.593703 3.510732 6.830932 30 C 5.068042 8.584667 10.634859 2.595290 7.913985 31 C 6.469446 9.714031 11.779937 1.159790 9.234977 32 H 3.327489 4.962620 5.977132 10.938250 2.141368 33 H 2.951453 2.718517 4.199876 9.345327 2.163475 34 H 3.976283 3.304517 3.917401 10.975123 2.197465 35 H 2.803782 5.331226 7.108110 9.337723 2.827459 36 H 4.066487 5.510920 6.830775 11.083792 2.770463 37 H 3.275032 6.411613 7.883263 10.192402 3.500292 38 H 3.764296 1.996867 4.087491 9.635920 1.934687 39 H 5.242355 3.554710 4.842254 11.456428 2.710671 40 H 7.576859 5.913963 5.370741 15.019863 4.726423 41 H 7.552465 5.229934 5.584491 13.925206 4.710794 42 H 6.364363 3.227649 2.151830 12.875777 3.923155 43 H 3.355992 7.346601 8.722852 7.733452 5.805894 44 H 7.160208 2.101066 2.149709 11.985027 4.924146 45 H 4.091067 8.422480 10.118395 5.633872 7.122903 46 H 2.466967 5.636354 7.805933 5.652138 4.732966 47 H 5.836151 9.788791 11.652361 3.490275 8.894196 48 H 4.853316 7.544839 9.732547 3.492903 7.142966 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526135 2.528859 0.000000 14 C 1.532107 3.909783 3.078682 0.000000 15 C 1.507282 2.896295 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849601 4.491615 17 C 3.561987 3.642073 1.394810 3.622533 4.909164 18 C 3.672102 4.400801 5.887064 4.292285 2.217468 19 C 4.449646 4.387737 2.448794 4.871453 5.830563 20 C 4.739862 4.801621 2.438290 4.685711 6.164757 21 C 4.828280 2.528849 3.454661 6.032438 5.409212 22 C 3.915570 4.543231 6.178598 4.770855 2.436467 23 C 5.074368 5.076031 2.792961 5.197881 6.527206 24 C 4.939034 5.509443 7.016580 5.349881 3.585024 25 C 5.612300 3.474088 4.081515 6.530610 6.170597 26 C 6.159484 6.689210 8.322406 6.587529 4.722764 27 C 5.220292 5.693021 7.001624 5.434537 4.122909 28 C 7.352162 7.800690 9.418713 7.671523 5.972014 29 C 6.581479 6.961958 8.269248 6.702087 5.507723 30 C 7.534778 7.920585 9.396809 7.722640 6.301284 31 C 8.915414 9.243526 10.698126 9.036435 7.718568 32 H 1.093615 2.824087 2.631991 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179836 2.621739 34 H 2.744585 1.089074 2.865167 4.224257 3.062775 35 H 2.166127 4.185468 3.545717 1.090457 2.752220 36 H 2.171153 4.246277 2.708460 1.092591 3.446979 37 H 2.164008 4.705902 4.020411 1.092515 2.726575 38 H 3.223504 2.422061 2.716989 3.776151 3.753199 39 H 3.745533 3.883472 2.129417 3.619031 4.932960 40 H 5.164523 5.067021 3.424223 5.655734 6.474236 41 H 5.619636 5.710782 3.422445 5.384835 7.020061 42 H 4.984795 2.864843 3.749567 6.270974 5.561874 43 H 4.950745 5.414073 7.177973 5.814496 3.496235 44 H 6.468157 4.457167 4.879805 7.254308 7.021541 45 H 6.339680 6.909267 8.604567 6.862922 4.847301 46 H 4.573971 5.045104 6.138832 4.715846 3.720025 47 H 8.288873 8.727422 10.410871 8.628977 6.866787 48 H 7.047604 7.361044 8.504288 7.054857 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627303 6.793877 0.000000 19 C 1.383767 2.782776 7.988994 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501180 4.154215 6.828252 4.223151 4.787220 22 C 6.651564 7.277226 1.367455 8.006404 8.546604 23 C 2.365128 2.384413 8.632641 1.386066 1.385038 24 C 7.895878 7.766026 1.475713 9.249689 9.138942 25 C 4.674005 4.182138 7.305854 5.286750 4.844213 26 C 9.119979 9.130662 2.510378 10.485491 10.497982 27 C 8.066253 7.523129 2.483067 9.373277 8.901619 28 C 10.307832 10.118169 3.780685 11.666192 11.498525 29 C 9.384152 8.687923 3.762728 10.673058 10.054904 30 C 10.427946 9.922265 4.269927 11.753223 11.299915 31 C 11.775212 11.141318 5.705403 13.085528 12.508581 32 H 2.753703 3.842841 4.310542 3.980991 4.812557 33 H 4.137416 4.473400 3.607797 5.461303 5.725706 34 H 2.924686 4.164684 4.682016 4.205565 5.163175 35 H 4.574996 3.832646 4.105489 5.597505 4.991558 36 H 3.392035 2.997358 5.355284 4.177815 3.849482 37 H 4.569218 4.624476 4.322843 5.536301 5.579583 38 H 3.998263 2.880396 4.907307 5.047640 4.194140 39 H 3.349861 1.083013 6.583173 3.865744 2.146275 40 H 2.151708 3.865137 8.644304 1.082415 3.409401 41 H 3.838668 2.163406 8.899501 3.399194 1.083096 42 H 3.400901 4.638294 7.077384 4.050061 5.152049 43 H 7.568289 8.314307 2.211831 8.912761 9.570700 44 H 5.558702 4.721629 8.034098 6.054340 5.274921 45 H 9.259381 9.532733 2.740655 10.625300 10.872733 46 H 7.287490 6.550998 2.670796 8.552458 7.921233 47 H 11.248246 11.153816 4.655688 12.614216 12.531877 48 H 9.708689 8.758020 4.630040 10.943824 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794295 8.840242 0.000000 24 C 7.829202 2.538728 9.780054 0.000000 25 C 2.089991 7.711113 5.337751 8.006560 0.000000 26 C 8.953530 3.033743 11.087584 1.400235 9.207870 27 C 7.896410 3.763315 9.716020 1.400044 7.711797 28 C 9.981660 4.413860 12.185006 2.421472 10.024001 29 C 9.041972 4.946631 10.945719 2.421408 8.664106 30 C 10.022736 5.209764 12.122475 2.794416 9.778594 31 C 11.253505 6.621349 13.393861 4.229915 10.857435 32 H 4.831876 4.222485 4.841591 5.693525 5.970050 33 H 3.241120 3.836222 6.112126 4.600627 3.883503 34 H 2.645704 4.503994 5.151888 5.938356 4.135604 35 H 6.340307 4.877270 5.743014 4.911816 6.511194 36 H 6.021314 5.792498 4.343444 6.409715 6.494499 37 H 6.910463 4.659520 5.958474 5.393218 7.551613 38 H 3.708024 5.652626 5.092813 5.579090 3.189903 39 H 4.607749 7.257100 3.370057 7.384762 4.200484 40 H 4.708902 8.511642 2.161045 9.969450 6.012558 41 H 5.595802 9.416793 2.143682 9.809148 5.324046 42 H 1.080353 6.922709 4.875034 8.197986 3.149385 43 H 7.616031 1.079835 9.810047 2.943346 8.514856 44 H 3.134033 8.550261 5.900654 8.599040 1.080329 45 H 9.170563 2.746969 11.342237 2.161771 9.649682 46 H 7.207672 4.023318 8.800268 2.145806 6.904730 47 H 10.881893 5.078144 13.181346 3.404476 10.986199 48 H 9.309399 5.884898 11.086373 3.404585 8.693253 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805350 6.145129 8.074221 7.523544 8.389468 33 H 5.741806 4.806949 6.813642 6.043953 6.944185 34 H 7.004565 6.341835 8.210287 7.650830 8.495980 35 H 6.206999 4.750969 7.156726 5.931209 7.039627 36 H 7.668305 6.413824 8.735342 7.651698 8.729729 37 H 6.494845 5.649418 7.607973 6.896037 7.784637 38 H 6.938033 5.164306 7.776936 6.238447 7.474482 39 H 8.777688 6.964126 9.657514 8.036332 9.329509 40 H 11.147348 10.200535 12.376763 11.527529 12.552378 41 H 11.190847 9.444744 12.118791 10.519544 11.815035 42 H 9.254163 8.431593 10.364884 9.635156 10.538937 43 H 2.931803 4.299626 4.260699 5.300774 5.285364 44 H 9.803750 8.153986 10.512438 8.986910 10.140224 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257802 3.317158 0.000000 34 H 9.859865 2.596400 1.778836 0.000000 35 H 8.288859 3.058563 4.272293 4.725595 0.000000 36 H 10.016874 2.494692 4.740899 4.534357 1.776170 37 H 9.103495 2.476313 4.895683 4.856780 1.774556 38 H 8.640413 4.034845 2.565180 3.477635 3.474079 39 H 10.479688 4.295661 4.508391 4.620577 3.509665 40 H 13.911348 4.513894 6.141291 4.680248 6.475793 41 H 12.960241 5.787032 6.573648 6.163899 5.544904 42 H 11.818193 4.753982 3.635543 2.542192 6.738448 43 H 6.625756 5.158459 4.667477 5.278378 5.935427 44 H 11.123605 6.907355 4.773287 5.187207 7.119061 45 H 4.584178 6.831619 6.000091 7.059213 6.641279 46 H 4.599205 5.581953 4.260937 5.806702 3.945578 47 H 2.674588 8.949798 7.729684 9.069239 8.158049 48 H 2.675619 8.054466 6.493927 8.154153 6.175074 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974356 4.811593 0.000000 39 H 3.131709 4.675438 2.403593 0.000000 40 H 4.990422 6.194792 6.024041 4.948079 0.000000 41 H 4.508948 6.276570 4.742867 2.495743 4.297129 42 H 6.247725 7.042051 4.524319 5.262460 4.303729 43 H 6.831700 5.626761 6.640891 8.315186 9.350478 44 H 7.181749 8.308138 3.714357 4.576928 6.810709 45 H 7.950985 6.659820 7.492086 9.290220 11.199489 46 H 5.617954 5.090179 4.205224 5.936276 9.431932 47 H 9.705052 8.495845 8.823658 10.718793 13.287641 48 H 7.919674 7.341723 6.292718 8.001152 11.855522 41 42 43 44 45 41 H 0.000000 42 H 6.050922 0.000000 43 H 10.459964 7.592919 0.000000 44 H 5.556149 4.165025 9.356930 0.000000 45 H 11.634948 9.349058 2.297761 10.327135 0.000000 46 H 8.420658 7.811856 4.764488 7.317363 4.293870 47 H 13.172284 11.218640 4.718796 11.484591 2.456188 48 H 10.454776 9.996386 6.316752 8.892803 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833298 0.0628130 0.0597448 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7637807346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7216366621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2220 2129. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000218 -0.000002631 -0.000001897 2 9 0.000000187 -0.000001813 -0.000000490 3 9 -0.000000197 0.000001413 0.000000094 4 8 -0.000000102 0.000001144 0.000000397 5 7 0.000000117 -0.000000892 0.000002696 6 7 0.000000081 -0.000000347 -0.000001150 7 7 0.000000156 0.000000461 0.000003050 8 7 0.000000152 -0.000000707 0.000004268 9 7 -0.000000218 0.000001574 -0.000000082 10 6 0.000000038 0.000000070 0.000000159 11 6 -0.000000004 -0.000000201 -0.000001323 12 6 0.000000210 -0.000001096 0.000001090 13 6 -0.000000099 0.000000541 -0.000000163 14 6 -0.000000095 0.000000788 -0.000002540 15 6 0.000000147 -0.000000925 -0.000001294 16 6 -0.000000018 -0.000000545 0.000000045 17 6 -0.000000215 0.000001831 0.000000385 18 6 -0.000000096 -0.000001133 -0.000001511 19 6 0.000000169 -0.000000226 -0.000000072 20 6 -0.000000358 0.000002148 0.000000349 21 6 0.000000193 -0.000001271 0.000002871 22 6 0.000000404 -0.000002479 -0.000001387 23 6 -0.000000136 0.000001199 -0.000000052 24 6 0.000000145 -0.000000530 -0.000000982 25 6 -0.000000341 0.000000565 0.000004412 26 6 0.000000327 -0.000001267 -0.000001302 27 6 -0.000000124 0.000000832 -0.000000678 28 6 0.000000001 -0.000000835 -0.000000959 29 6 -0.000000189 0.000001285 -0.000000174 30 6 -0.000000045 0.000000625 -0.000000656 31 6 -0.000000210 0.000001151 -0.000000288 32 1 0.000000171 -0.000001059 -0.000001772 33 1 0.000000160 -0.000001142 0.000001272 34 1 0.000000272 -0.000002007 0.000000727 35 1 -0.000000245 0.000001687 -0.000002096 36 1 -0.000000166 0.000001342 -0.000002413 37 1 -0.000000121 0.000000567 -0.000003444 38 1 -0.000000225 0.000001411 0.000001456 39 1 -0.000000326 0.000002597 0.000000519 40 1 0.000000117 -0.000001027 -0.000000358 41 1 -0.000000449 0.000003201 0.000000496 42 1 0.000000328 -0.000002189 0.000002682 43 1 0.000000486 -0.000003326 -0.000001654 44 1 -0.000000086 0.000001210 0.000004982 45 1 0.000000288 -0.000002303 -0.000001823 46 1 -0.000000162 0.000001313 -0.000000212 47 1 0.000000189 -0.000001326 -0.000001359 48 1 -0.000000329 0.000002323 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000074 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 162 163 211 251 DE= -2.55D-11 DEPred=-3.36D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00283 0.00297 0.00484 0.00557 Eigenvalues --- 0.00668 0.01008 0.01175 0.01535 0.01715 Eigenvalues --- 0.01809 0.01824 0.01885 0.02060 0.02101 Eigenvalues --- 0.02146 0.02151 0.02180 0.02193 0.02199 Eigenvalues --- 0.02215 0.02220 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02313 0.02351 0.02422 0.02511 Eigenvalues --- 0.02536 0.02783 0.02953 0.03931 0.04422 Eigenvalues --- 0.05024 0.05292 0.05557 0.05620 0.05638 Eigenvalues --- 0.05682 0.05925 0.06563 0.06884 0.07300 Eigenvalues --- 0.08182 0.08262 0.08583 0.09273 0.12506 Eigenvalues --- 0.13362 0.14778 0.15180 0.15525 0.15656 Eigenvalues --- 0.15913 0.15984 0.15993 0.16004 0.16033 Eigenvalues --- 0.16049 0.16055 0.16159 0.16519 0.16579 Eigenvalues --- 0.17618 0.19816 0.20950 0.21683 0.21859 Eigenvalues --- 0.22326 0.22718 0.23179 0.23212 0.23791 Eigenvalues --- 0.24207 0.24426 0.24600 0.24972 0.25153 Eigenvalues --- 0.25345 0.25554 0.25946 0.26843 0.27423 Eigenvalues --- 0.28600 0.29620 0.30351 0.31868 0.32324 Eigenvalues --- 0.32807 0.33671 0.33999 0.34470 0.34533 Eigenvalues --- 0.34638 0.34717 0.34949 0.35014 0.35370 Eigenvalues --- 0.35474 0.35509 0.35572 0.35614 0.35697 Eigenvalues --- 0.35727 0.35892 0.36061 0.36282 0.36864 Eigenvalues --- 0.37456 0.39996 0.41938 0.42172 0.42816 Eigenvalues --- 0.43334 0.43770 0.45060 0.45984 0.46586 Eigenvalues --- 0.46663 0.47352 0.47477 0.47868 0.47927 Eigenvalues --- 0.49582 0.49956 0.51072 0.51217 0.51442 Eigenvalues --- 0.53489 0.53915 0.55183 0.55934 0.62092 Eigenvalues --- 0.64837 0.67408 1.28547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.82882553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96880262D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18356 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10134 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 -0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 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-0.00000 3.13329 D120 -0.00532 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.162954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710347 2.595249 2 9 0 -3.549836 -0.978254 1.772322 3 9 0 -6.993184 -0.951993 -1.392040 4 8 0 -0.814880 0.230103 -1.271344 5 7 0 -2.110102 2.017345 0.699244 6 7 0 1.553248 -1.056714 0.251090 7 7 0 -1.842815 2.724441 -0.423174 8 7 0 -3.649921 3.570794 0.627759 9 7 0 8.624537 1.004022 -1.667021 10 6 0 -1.512282 -0.225100 -0.138764 11 6 0 -0.879974 -1.585523 0.283926 12 6 0 -1.358428 0.815099 0.998561 13 6 0 -2.998292 -0.432520 -0.467528 14 6 0 -0.816999 -2.562793 -0.894348 15 6 0 0.486859 -1.414905 0.895935 16 6 0 -3.943200 -0.794321 0.490848 17 6 0 -3.470594 -0.256773 -1.768120 18 6 0 2.655283 -0.987993 1.077174 19 6 0 -5.286951 -0.974749 0.214101 20 6 0 -4.810334 -0.427850 -2.099013 21 6 0 -3.193779 2.528151 1.301897 22 6 0 2.412470 -1.306149 2.384749 23 6 0 -5.696816 -0.783854 -1.096147 24 6 0 3.949630 -0.574727 0.501321 25 6 0 -2.793044 3.643553 -0.419541 26 6 0 5.148111 -0.723119 1.210041 27 6 0 3.983982 -0.018764 -0.783143 28 6 0 6.352224 -0.316805 0.657992 29 6 0 5.183019 0.389017 -1.346155 30 6 0 6.372917 0.242772 -0.624795 31 6 0 7.618192 0.663606 -1.201725 32 1 0 -1.534001 -2.002963 1.054631 33 1 0 -0.303022 1.077059 1.095214 34 1 0 -1.721735 0.427228 1.949164 35 1 0 -0.154813 -2.176438 -1.669806 36 1 0 -1.811694 -2.712808 -1.320765 37 1 0 -0.436252 -3.529565 -0.556752 38 1 0 -1.005258 1.178565 -1.369887 39 1 0 -2.756049 0.014991 -2.535249 40 1 0 -5.984594 -1.252088 0.993843 41 1 0 -5.164896 -0.289028 -3.112972 42 1 0 -3.601851 2.117702 2.214131 43 1 0 3.096824 -1.312799 3.220009 44 1 0 -2.862561 4.390569 -1.196873 45 1 0 5.149721 -1.170913 2.197669 46 1 0 3.056695 0.090701 -1.332897 47 1 0 7.276201 -0.436318 1.212117 48 1 0 5.201986 0.821272 -2.340156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603194 4.266616 6.291531 0.000000 5 N 5.071067 3.492555 6.085633 2.958893 0.000000 6 N 2.560267 5.325577 8.703582 3.095437 4.803208 7 N 5.961688 4.630775 6.401653 2.828032 1.353237 8 N 7.154718 4.691895 5.976001 4.775382 2.188461 9 N 9.349833 12.805228 15.742135 9.479351 11.038954 10 C 3.851536 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116451 6.370366 2.391567 3.829668 12 C 3.661415 2.935488 6.370876 2.406269 1.449137 13 C 5.012197 2.370434 4.133248 2.419189 2.855184 14 C 3.922261 4.134041 6.402158 2.818226 5.018895 15 C 1.745966 4.153749 7.835826 3.016235 4.308507 16 C 5.231401 1.353049 3.587831 3.733785 3.362907 17 C 6.247534 3.614075 3.610181 2.745297 3.620833 18 C 2.535068 6.243944 9.959479 4.363636 5.646572 19 C 6.538401 2.333588 2.343382 4.863911 4.390940 20 C 7.394976 4.108410 2.353587 4.132988 4.593525 21 C 5.937430 3.555693 5.814136 4.190675 1.341071 22 C 1.716225 6.002639 10.141789 5.113010 5.860050 23 C 7.493171 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617104 11.111810 5.146906 6.593812 25 C 7.096628 5.170890 6.301267 4.036130 2.088695 26 C 4.708263 8.719836 12.419108 6.528641 7.775133 27 C 4.968185 8.013079 11.033578 4.830047 6.594018 28 C 6.082093 9.986493 13.516879 7.442367 8.778435 29 C 6.286815 9.373211 12.249911 6.000470 7.747562 30 C 6.761083 10.280958 13.441308 7.216828 8.767200 31 C 8.192487 11.673282 14.701656 8.444494 10.004298 32 H 2.777004 2.372488 6.073995 3.303615 4.076894 33 H 3.338444 3.901870 7.420360 2.565137 2.075203 34 H 3.336920 2.312705 6.391719 3.351554 2.059514 35 H 4.386446 4.980972 6.952679 2.527034 5.198401 36 H 4.789853 3.949304 5.472969 3.107540 5.152070 37 H 3.830217 4.650611 7.094712 3.845660 5.928533 38 H 5.213128 4.582600 6.355708 0.972386 2.491091 39 H 6.453398 4.491303 4.493918 2.326342 3.858576 40 H 6.945154 2.570809 2.607633 5.835573 5.078156 41 H 8.347632 5.191295 2.596876 4.752234 5.402232 42 H 5.814317 3.127753 5.824828 4.845490 2.128443 43 H 2.453392 6.810713 11.099975 6.152578 6.675042 44 H 8.044179 6.173551 6.755968 4.637674 3.129481 45 H 4.442692 8.712080 12.664283 7.040835 8.069404 46 H 4.894768 7.377757 10.103998 3.874572 5.876848 47 H 6.784173 10.854059 14.514231 8.489834 9.715255 48 H 7.107573 9.835912 12.359836 6.139586 8.008443 6 7 8 9 10 6 N 0.000000 7 N 5.126891 0.000000 8 N 6.973427 2.255307 0.000000 9 N 7.611104 10.680470 12.748202 0.000000 10 C 3.200163 2.981599 4.423333 10.324796 0.000000 11 C 2.490238 4.472453 5.863312 10.042294 1.558598 12 C 3.541222 2.429310 3.603095 10.334438 1.548933 13 C 4.650005 3.362067 4.201285 11.772535 1.536012 14 C 3.032882 5.406398 6.925543 10.122342 2.553259 15 C 1.296654 4.929666 6.483985 8.868018 2.546135 16 C 5.507928 4.198659 4.377098 12.877827 2.574837 17 C 5.473217 3.653242 4.519144 12.161087 2.547703 18 C 1.378991 6.022134 7.793594 6.865182 4.407846 19 C 6.840790 5.094330 4.849014 14.176870 3.864532 20 C 6.812755 4.642363 4.977047 13.517863 3.841982 21 C 6.040672 2.199887 1.322737 12.280474 3.533176 22 C 2.313651 6.499041 7.976476 7.768108 4.789621 23 C 7.379223 5.254936 5.111222 14.443807 4.328870 24 C 2.457147 6.729905 8.657627 5.389704 5.510393 25 C 6.436810 1.322013 1.355127 11.784927 4.084809 26 C 3.735493 7.964050 9.807247 4.831774 6.813819 27 C 2.838211 6.450296 8.552897 4.833434 5.537754 28 C 4.872700 8.807767 10.731135 3.509085 7.905295 29 C 4.220967 7.461128 9.593793 3.510731 6.830958 30 C 5.068041 8.584729 10.634938 2.595290 7.914006 31 C 6.469445 9.714104 11.780031 1.159790 9.235001 32 H 3.327488 4.962622 5.977132 10.938247 2.141369 33 H 2.951486 2.718517 4.199877 9.345405 2.163476 34 H 3.976312 3.304518 3.917400 10.975192 2.197464 35 H 2.803765 5.331234 7.108113 9.337683 2.827461 36 H 4.066474 5.510926 6.830774 11.083756 2.770462 37 H 3.275013 6.411618 7.883263 10.192350 3.500292 38 H 3.764305 1.996872 4.087492 9.635959 1.934686 39 H 5.242354 3.554711 4.842247 11.456428 2.710671 40 H 7.576868 5.913971 5.370746 15.019885 4.726423 41 H 7.552464 5.229936 5.584482 13.925201 4.710795 42 H 6.364393 3.227649 2.151828 12.875876 3.923154 43 H 3.355993 7.346572 8.722833 7.733455 5.805886 44 H 7.160228 2.101065 2.149709 11.985122 4.924150 45 H 4.091067 8.422479 10.118404 5.633873 7.122904 46 H 2.466967 5.636432 7.806018 5.652138 4.732994 47 H 5.836150 9.788821 11.652406 3.490276 8.894207 48 H 4.853315 7.544938 9.732659 3.492902 7.142998 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078681 0.000000 15 C 1.507282 2.896296 3.869159 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849596 4.491619 17 C 3.561991 3.642071 1.394810 3.622537 4.909165 18 C 3.672101 4.400817 5.887067 4.292276 2.217467 19 C 4.449648 4.387736 2.448794 4.871448 5.830568 20 C 4.739866 4.801619 2.438290 4.685715 6.164759 21 C 4.828278 2.528849 3.454657 6.032436 5.409214 22 C 3.915571 4.543223 6.178597 4.770860 2.436467 23 C 5.074371 5.076029 2.792961 5.197880 6.527209 24 C 4.939033 5.509477 7.016588 5.349865 3.585024 25 C 5.612302 3.474089 4.081519 6.530615 6.170595 26 C 6.159483 6.689236 8.322413 6.587518 4.722763 27 C 5.220291 5.693078 7.001640 5.434507 4.122909 28 C 7.352160 7.800727 9.418723 7.671505 5.972014 29 C 6.581477 6.962023 8.269265 6.702054 5.507723 30 C 7.534776 7.920639 9.396824 7.722612 6.301284 31 C 8.915411 9.243587 10.698143 9.036403 7.718568 32 H 1.093615 2.824083 2.631997 2.150818 2.110657 33 H 2.842604 1.091717 3.462004 4.179838 2.621737 34 H 2.744585 1.089074 2.865164 4.224255 3.062782 35 H 2.166128 4.185471 3.545715 1.090457 2.752218 36 H 2.171153 4.246275 2.708457 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726577 38 H 3.223503 2.422061 2.716989 3.776154 3.753192 39 H 3.745537 3.883469 2.129416 3.619039 4.932959 40 H 5.164524 5.067021 3.424223 5.655727 6.474242 41 H 5.619641 5.710779 3.422446 5.384840 7.020062 42 H 4.984795 2.864844 3.749561 6.270970 5.561879 43 H 4.950746 5.414060 7.177971 5.814502 3.496235 44 H 6.468159 4.457167 4.879811 7.254315 7.021538 45 H 6.339679 6.909276 8.604569 6.862918 4.847300 46 H 4.573970 5.045171 6.138851 4.715810 3.720026 47 H 8.288872 8.727454 10.410880 8.628962 6.866787 48 H 7.047602 7.361120 8.504310 7.054816 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989002 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501179 4.154206 6.828272 4.223148 4.787210 22 C 6.651569 7.277222 1.367456 8.006411 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674012 4.182138 7.305864 5.286756 4.844213 26 C 9.119991 9.130662 2.510379 10.485500 10.497983 27 C 8.066272 7.523133 2.483068 9.373292 8.901621 28 C 10.307847 10.118171 3.780685 11.666204 11.498527 29 C 9.384174 8.687929 3.762728 10.673074 10.054907 30 C 10.427966 9.922270 4.269927 11.753238 11.299918 31 C 11.775234 11.141323 5.705403 13.085545 12.508583 32 H 2.753707 3.842850 4.310542 3.980998 4.812568 33 H 4.137416 4.473399 3.607816 5.461302 5.725705 34 H 2.924683 4.164680 4.682041 4.205561 5.163171 35 H 4.574992 3.832648 4.105477 5.597500 4.991559 36 H 3.392027 2.997363 5.355276 4.177806 3.849486 37 H 4.569213 4.624480 4.322833 5.536296 5.579588 38 H 3.998263 2.880393 4.907305 5.047640 4.194138 39 H 3.349862 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838669 2.163406 8.899498 3.399194 1.083096 42 H 3.400897 4.638283 7.077411 4.050053 5.152035 43 H 7.568294 8.314301 2.211832 8.912769 9.570699 44 H 5.558711 4.721632 8.034104 6.054350 5.274925 45 H 9.259388 9.532731 2.740655 10.625306 10.872732 46 H 7.287512 6.551004 2.670796 8.552474 7.921235 47 H 11.248260 11.153818 4.655689 12.614227 12.531878 48 H 9.708715 8.758028 4.630041 10.943843 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877824 0.000000 23 C 4.794287 8.840246 0.000000 24 C 7.829245 2.538728 9.780059 0.000000 25 C 2.089990 7.711094 5.337754 8.006593 0.000000 26 C 8.953565 3.033742 11.087589 1.400236 9.207894 27 C 7.896482 3.763317 9.716027 1.400044 7.711865 28 C 9.981712 4.413859 12.185012 2.421472 10.024044 29 C 9.042058 4.946632 10.945727 2.421408 8.664191 30 C 10.022812 5.209765 12.122482 2.794416 9.778665 31 C 11.253593 6.621350 13.393869 4.229915 10.857520 32 H 4.831873 4.222487 4.841601 5.693525 5.970052 33 H 3.241121 3.836206 6.112125 4.600669 3.883502 34 H 2.645704 4.503996 5.151884 5.938396 4.135603 35 H 6.340308 4.877270 5.743011 4.911794 6.511201 36 H 6.021309 5.792503 4.343442 6.409700 6.494504 37 H 6.910460 4.659530 5.958474 5.393195 7.551617 38 H 3.708023 5.652606 5.092812 5.579101 3.189907 39 H 4.607740 7.257092 3.370056 7.384758 4.200482 40 H 4.708902 8.511653 2.161045 9.969464 6.012566 41 H 5.595790 9.416791 2.143682 9.809145 5.324044 42 H 1.080353 6.922711 4.875022 8.198034 3.149384 43 H 7.616019 1.079835 9.810051 2.943347 8.514828 44 H 3.134032 8.550238 5.900661 8.599068 1.080329 45 H 9.170577 2.746967 11.342240 2.161771 9.649684 46 H 7.207754 4.023320 8.800276 2.145806 6.904812 47 H 10.881940 5.078144 13.181352 3.404476 10.986235 48 H 9.309503 5.884900 11.086382 3.404585 8.693362 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454064 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523542 8.389466 33 H 5.741835 4.807022 6.813687 6.044032 6.944251 34 H 7.004597 6.341894 8.210331 7.650896 8.496039 35 H 6.206984 4.750931 7.156704 5.931168 7.039593 36 H 7.668294 6.413796 8.735324 7.651665 8.729701 37 H 6.494829 5.649376 7.607946 6.895987 7.784596 38 H 6.938039 5.164338 7.776952 6.238487 7.474512 39 H 8.777684 6.964125 9.657511 8.036332 9.329509 40 H 11.147361 10.200553 12.376778 11.527549 12.552397 41 H 11.190844 9.444740 12.118787 10.519540 11.815031 42 H 9.254204 8.431667 10.364942 9.635244 10.539016 43 H 2.931803 4.299628 4.260699 5.300776 5.285366 44 H 9.803770 8.154051 10.512477 8.986994 10.140293 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257875 3.317151 0.000000 34 H 9.859930 2.596394 1.778836 0.000000 35 H 8.288821 3.058564 4.272300 4.725597 0.000000 36 H 10.016841 2.494694 4.740900 4.534352 1.776170 37 H 9.103447 2.476312 4.895684 4.856778 1.774556 38 H 8.640449 4.034845 2.565183 3.477635 3.474083 39 H 10.479688 4.295669 4.508391 4.620574 3.509670 40 H 13.911369 4.513899 6.141291 4.680247 6.475786 41 H 12.960236 5.787044 6.573647 6.163895 5.544906 42 H 11.818284 4.753980 3.635545 2.542193 6.738448 43 H 6.625758 5.158462 4.667454 5.278376 5.935428 44 H 11.123689 6.907358 4.773286 5.187206 7.119070 45 H 4.584178 6.831616 6.000099 7.059229 6.641274 46 H 4.599205 5.581953 4.261023 5.806769 3.945530 47 H 2.674588 8.949795 7.729721 9.069278 8.158031 48 H 2.675619 8.054464 6.494021 8.154229 6.175024 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974360 4.811595 0.000000 39 H 3.131719 4.675445 2.403589 0.000000 40 H 4.990411 6.194784 6.024042 4.948079 0.000000 41 H 4.508955 6.276577 4.742864 2.495744 4.297129 42 H 6.247717 7.042047 4.524318 5.262450 4.303725 43 H 6.831706 5.626775 6.640867 8.315175 9.350490 44 H 7.181757 8.308144 3.714361 4.576928 6.810720 45 H 7.950982 6.659817 7.492081 9.290214 11.199498 46 H 5.617920 5.090128 4.205268 5.936276 9.431951 47 H 9.705037 8.495823 8.823670 10.718790 13.287656 48 H 7.919633 7.341665 6.292770 8.001154 11.855545 41 42 43 44 45 41 H 0.000000 42 H 6.050907 0.000000 43 H 10.459961 7.592916 0.000000 44 H 5.556150 4.165024 9.356897 0.000000 45 H 11.634945 9.349079 2.297758 10.327132 0.000000 46 H 8.420654 7.811938 4.764490 7.317442 4.293871 47 H 13.172281 11.218693 4.718796 11.484623 2.456188 48 H 10.454772 9.996490 6.316755 8.892912 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833307 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7628081528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206640903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3471 3240. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000516 -0.000002727 -0.000001554 2 9 0.000000329 -0.000001827 -0.000000306 3 9 -0.000000117 0.000001476 0.000000088 4 8 -0.000000345 0.000001436 0.000000527 5 7 0.000000070 -0.000000708 0.000002382 6 7 -0.000000130 -0.000000297 -0.000001261 7 7 -0.000000213 0.000000342 0.000003195 8 7 0.000000052 -0.000000728 0.000004194 9 7 -0.000000160 0.000001623 -0.000000127 10 6 0.000000013 0.000000200 -0.000000073 11 6 0.000000093 -0.000000467 -0.000001454 12 6 0.000000073 -0.000001002 0.000001165 13 6 0.000000030 0.000000416 0.000000442 14 6 -0.000000157 0.000001053 -0.000002229 15 6 0.000000125 -0.000000965 -0.000001672 16 6 0.000000101 -0.000000442 -0.000000494 17 6 -0.000000331 0.000001779 0.000000168 18 6 0.000000441 -0.000001119 -0.000001073 19 6 -0.000000091 -0.000000219 -0.000000252 20 6 -0.000000148 0.000002192 0.000000298 21 6 0.000000213 -0.000001229 0.000003332 22 6 0.000000186 -0.000002480 -0.000001749 23 6 -0.000000297 0.000001040 0.000000240 24 6 0.000000001 -0.000000598 -0.000001100 25 6 0.000000249 0.000000560 0.000003992 26 6 -0.000000032 -0.000001307 -0.000001371 27 6 -0.000000054 0.000000635 -0.000000259 28 6 0.000000266 -0.000000640 -0.000001333 29 6 -0.000000145 0.000001366 -0.000000318 30 6 -0.000000133 0.000000480 -0.000000438 31 6 -0.000000186 0.000001179 -0.000000185 32 1 0.000000069 -0.000001102 -0.000001731 33 1 0.000000149 -0.000001122 0.000001195 34 1 0.000000303 -0.000002010 0.000000808 35 1 -0.000000250 0.000001678 -0.000002123 36 1 -0.000000243 0.000001329 -0.000002453 37 1 -0.000000071 0.000000533 -0.000003459 38 1 -0.000000097 0.000001329 0.000001428 39 1 -0.000000369 0.000002600 0.000000461 40 1 0.000000151 -0.000000978 -0.000000366 41 1 -0.000000409 0.000003187 0.000000541 42 1 0.000000377 -0.000002401 0.000002793 43 1 0.000000397 -0.000003351 -0.000001668 44 1 -0.000000162 0.000001226 0.000004967 45 1 0.000000320 -0.000002292 -0.000001827 46 1 -0.000000223 0.000001347 -0.000000242 47 1 0.000000139 -0.000001320 -0.000001379 48 1 -0.000000297 0.000002328 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000066 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 162 163 211 252 DE= 3.00D-11 DEPred=-2.16D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00203 0.00277 0.00321 0.00480 0.00544 Eigenvalues --- 0.00654 0.01011 0.01167 0.01527 0.01713 Eigenvalues --- 0.01780 0.01824 0.01886 0.02061 0.02101 Eigenvalues --- 0.02143 0.02151 0.02178 0.02192 0.02199 Eigenvalues --- 0.02213 0.02220 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02311 0.02356 0.02419 0.02508 Eigenvalues --- 0.02534 0.02775 0.02928 0.03938 0.04448 Eigenvalues --- 0.05010 0.05289 0.05550 0.05616 0.05637 Eigenvalues --- 0.05681 0.05918 0.06552 0.06837 0.07245 Eigenvalues --- 0.08111 0.08261 0.08577 0.09275 0.12499 Eigenvalues --- 0.13327 0.14761 0.15122 0.15507 0.15629 Eigenvalues --- 0.15911 0.15973 0.15992 0.16004 0.16030 Eigenvalues --- 0.16048 0.16055 0.16149 0.16468 0.16581 Eigenvalues --- 0.17577 0.19815 0.20615 0.21627 0.21863 Eigenvalues --- 0.22265 0.22705 0.22964 0.23188 0.23787 Eigenvalues --- 0.24219 0.24398 0.24497 0.24973 0.25151 Eigenvalues --- 0.25291 0.25536 0.25950 0.26707 0.27427 Eigenvalues --- 0.28493 0.29662 0.30160 0.31827 0.32339 Eigenvalues --- 0.32781 0.33637 0.33881 0.34428 0.34527 Eigenvalues --- 0.34635 0.34704 0.34886 0.34979 0.35362 Eigenvalues --- 0.35476 0.35504 0.35558 0.35598 0.35678 Eigenvalues --- 0.35729 0.35831 0.36067 0.36230 0.36825 Eigenvalues --- 0.37318 0.39993 0.41902 0.42167 0.42812 Eigenvalues --- 0.43279 0.43754 0.44975 0.45953 0.46560 Eigenvalues --- 0.46663 0.47325 0.47437 0.47850 0.47886 Eigenvalues --- 0.49465 0.49922 0.50646 0.51142 0.51380 Eigenvalues --- 0.53463 0.53741 0.55075 0.55969 0.62071 Eigenvalues --- 0.64887 0.67039 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.48169382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02715936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 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-0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.282795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710378 2.595245 2 9 0 -3.549832 -0.978236 1.772330 3 9 0 -6.993188 -0.951991 -1.392024 4 8 0 -0.814881 0.230089 -1.271352 5 7 0 -2.110088 2.017348 0.699228 6 7 0 1.553244 -1.056718 0.251090 7 7 0 -1.842804 2.724433 -0.423198 8 7 0 -3.649899 3.570805 0.627738 9 7 0 8.624525 1.004068 -1.667002 10 6 0 -1.512281 -0.225104 -0.138768 11 6 0 -0.879978 -1.585528 0.283927 12 6 0 -1.358418 0.815101 0.998551 13 6 0 -2.998292 -0.432521 -0.467526 14 6 0 -0.817011 -2.562804 -0.894342 15 6 0 0.486857 -1.414916 0.895934 16 6 0 -3.943198 -0.794312 0.490855 17 6 0 -3.470597 -0.256783 -1.768118 18 6 0 2.655281 -0.988007 1.077173 19 6 0 -5.286951 -0.974739 0.214113 20 6 0 -4.810338 -0.427859 -2.099006 21 6 0 -3.193758 2.528166 1.301883 22 6 0 2.412471 -1.306178 2.384745 23 6 0 -5.696819 -0.783854 -1.096135 24 6 0 3.949626 -0.574731 0.501323 25 6 0 -2.793027 3.643551 -0.419567 26 6 0 5.148110 -0.723144 1.210032 27 6 0 3.983973 -0.018735 -0.783127 28 6 0 6.352222 -0.316819 0.657987 29 6 0 5.183007 0.389059 -1.346134 30 6 0 6.372908 0.242792 -0.624785 31 6 0 7.618182 0.663642 -1.201709 32 1 0 -1.534007 -2.002962 1.054635 33 1 0 -0.303011 1.077057 1.095197 34 1 0 -1.721723 0.427238 1.949158 35 1 0 -0.154827 -2.176454 -1.669805 36 1 0 -1.811709 -2.712819 -1.320753 37 1 0 -0.436264 -3.529575 -0.556743 38 1 0 -1.005254 1.178552 -1.369900 39 1 0 -2.756054 0.014973 -2.535251 40 1 0 -5.984593 -1.252069 0.993860 41 1 0 -5.164903 -0.289045 -3.112965 42 1 0 -3.601827 2.117724 2.214123 43 1 0 3.096828 -1.312837 3.220003 44 1 0 -2.862545 4.390560 -1.196905 45 1 0 5.149725 -1.170965 2.197648 46 1 0 3.056682 0.090748 -1.332872 47 1 0 7.276201 -0.436348 1.212104 48 1 0 5.201969 0.821342 -2.340123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603206 4.266615 6.291530 0.000000 5 N 5.071089 3.492553 6.085637 2.958892 0.000000 6 N 2.560267 5.325572 8.703580 3.095436 4.803198 7 N 5.961711 4.630771 6.401654 2.828027 1.353237 8 N 7.154741 4.691895 5.976011 4.775380 2.188460 9 N 9.349833 12.805213 15.742132 9.479344 11.038917 10 C 3.851546 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370362 2.391568 3.829668 12 C 3.661436 2.935487 6.370879 2.406269 1.449137 13 C 5.012202 2.370433 4.133248 2.419188 2.855184 14 C 3.922253 4.134042 6.402153 2.818225 5.018894 15 C 1.745966 4.153747 7.835823 3.016239 4.308509 16 C 5.231404 1.353050 3.587831 3.733784 3.362907 17 C 6.247538 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243938 9.959477 4.363640 5.646569 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593529 21 C 5.937451 3.555694 5.814146 4.190675 1.341070 22 C 1.716224 6.002637 10.141787 5.113019 5.860062 23 C 7.493171 3.588235 1.340296 4.989198 4.892310 24 C 3.982659 7.617096 11.111808 5.146907 6.593798 25 C 7.096651 5.170887 6.301272 4.036127 2.088695 26 C 4.708263 8.719831 12.419106 6.528644 7.775131 27 C 4.968184 8.013065 11.033575 4.830039 6.593981 28 C 6.082094 9.986486 13.516877 7.442367 8.778424 29 C 6.286814 9.373195 12.249908 6.000460 7.747520 30 C 6.761082 10.280945 13.441305 7.216823 8.767171 31 C 8.192487 11.673268 14.701653 8.444487 10.004264 32 H 2.777002 2.372488 6.073989 3.303616 4.076895 33 H 3.338470 3.901869 7.420362 2.565136 2.075203 34 H 3.336939 2.312705 6.391722 3.351554 2.059515 35 H 4.386443 4.980971 6.952672 2.527031 5.198397 36 H 4.789845 3.949305 5.472963 3.107541 5.152071 37 H 3.830201 4.650615 7.094708 3.845659 5.928533 38 H 5.213143 4.582599 6.355710 0.972386 2.491089 39 H 6.453403 4.491302 4.493917 2.326341 3.858579 40 H 6.945153 2.570810 2.607633 5.835572 5.078157 41 H 8.347632 5.191295 2.596875 4.752233 5.402236 42 H 5.814335 3.127755 5.824841 4.845489 2.128442 43 H 2.453392 6.810712 11.099974 6.152590 6.675058 44 H 8.044202 6.173548 6.755970 4.637671 3.129481 45 H 4.442694 8.712080 12.664282 7.040842 8.069417 46 H 4.894767 7.377739 10.103994 3.874558 5.876796 47 H 6.784173 10.854054 14.514229 8.489836 9.715250 48 H 7.107571 9.835892 12.359833 6.139572 8.008387 6 7 8 9 10 6 N 0.000000 7 N 5.126881 0.000000 8 N 6.973416 2.255306 0.000000 9 N 7.611105 10.680434 12.748154 0.000000 10 C 3.200159 2.981596 4.423333 10.324785 0.000000 11 C 2.490239 4.472451 5.863313 10.042296 1.558599 12 C 3.541212 2.429310 3.603095 10.334409 1.548933 13 C 4.650002 3.362064 4.201287 11.772527 1.536012 14 C 3.032890 5.406394 6.925542 10.122360 2.553259 15 C 1.296654 4.929669 6.483987 8.868019 2.546136 16 C 5.507924 4.198656 4.377100 12.877817 2.574836 17 C 5.473215 3.653241 4.519149 12.161083 2.547703 18 C 1.378992 6.022133 7.793591 6.865182 4.407846 19 C 6.840787 5.094329 4.849020 14.176862 3.864533 20 C 6.812753 4.642363 4.977055 13.517861 3.841982 21 C 6.040662 2.199887 1.322737 12.280430 3.533177 22 C 2.313651 6.499056 7.976489 7.768107 4.789626 23 C 7.379220 5.254936 5.111230 14.443803 4.328870 24 C 2.457148 6.729893 8.657611 5.389704 5.510389 25 C 6.436800 1.322013 1.355127 11.784883 4.084808 26 C 3.735492 7.964051 9.807244 4.831774 6.813818 27 C 2.838213 6.450259 8.552855 4.833434 5.537742 28 C 4.872700 8.807759 10.731121 3.509084 7.905292 29 C 4.220968 7.461085 9.593743 3.510732 6.830945 30 C 5.068042 8.584701 10.634902 2.595290 7.913997 31 C 6.469445 9.714071 11.779988 1.159790 9.234991 32 H 3.327489 4.962621 5.977133 10.938249 2.141368 33 H 2.951473 2.718517 4.199876 9.345371 2.163476 34 H 3.976300 3.304518 3.917401 10.975162 2.197464 35 H 2.803776 5.331227 7.108109 9.337706 2.827458 36 H 4.066481 5.510923 6.830775 11.083776 2.770464 37 H 3.275021 6.411615 7.883264 10.192374 3.500292 38 H 3.764300 1.996868 4.087490 9.635941 1.934687 39 H 5.242353 3.554710 4.842251 11.456427 2.710671 40 H 7.576863 5.913970 5.370750 15.019875 4.726423 41 H 7.552462 5.229937 5.584491 13.925202 4.710794 42 H 6.364380 3.227649 2.151829 12.875831 3.923155 43 H 3.355993 7.346592 8.722850 7.733453 5.805892 44 H 7.160219 2.101066 2.149709 11.985078 4.924148 45 H 4.091065 8.422495 10.118418 5.633873 7.122908 46 H 2.466970 5.636378 7.805960 5.652138 4.732977 47 H 5.836149 9.788820 11.652400 3.490275 8.894206 48 H 4.853317 7.544878 9.732591 3.492902 7.142980 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869158 2.494555 0.000000 16 C 3.170514 3.086917 1.393641 3.849595 4.491618 17 C 3.561988 3.642072 1.394810 3.622532 4.909164 18 C 3.672101 4.400814 5.887066 4.292280 2.217468 19 C 4.449646 4.387738 2.448794 4.871446 5.830565 20 C 4.739862 4.801621 2.438290 4.685708 6.164756 21 C 4.828280 2.528849 3.454661 6.032438 5.409216 22 C 3.915570 4.543233 6.178599 4.770857 2.436467 23 C 5.074368 5.076031 2.792961 5.197875 6.527207 24 C 4.939033 5.509465 7.016585 5.349873 3.585024 25 C 5.612302 3.474089 4.081519 6.530612 6.170597 26 C 6.159483 6.689233 8.322412 6.587519 4.722763 27 C 5.220293 5.693048 7.001631 5.434528 4.122910 28 C 7.352160 7.800717 9.418720 7.671511 5.972013 29 C 6.581480 6.961989 8.269256 6.702076 5.507723 30 C 7.534778 7.920616 9.396817 7.722627 6.301284 31 C 8.915413 9.243561 10.698136 9.036420 7.718568 32 H 1.093615 2.824085 2.631994 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179838 2.621740 34 H 2.744586 1.089074 2.865166 4.224256 3.062782 35 H 2.166127 4.185469 3.545711 1.090457 2.752221 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020410 1.092515 2.726574 38 H 3.223504 2.422061 2.716990 3.776153 3.753195 39 H 3.745535 3.883470 2.129417 3.619033 4.932959 40 H 5.164522 5.067022 3.424223 5.655726 6.474239 41 H 5.619637 5.710781 3.422446 5.384833 7.020060 42 H 4.984796 2.864843 3.749566 6.270972 5.561879 43 H 4.950746 5.414072 7.177974 5.814498 3.496235 44 H 6.468158 4.457167 4.879809 7.254311 7.021540 45 H 6.339678 6.909285 8.604571 6.862912 4.847299 46 H 4.573974 5.045129 6.138839 4.715840 3.720027 47 H 8.288871 8.727450 10.410878 8.628963 6.866786 48 H 7.047606 7.361077 8.504298 7.054846 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627309 6.793876 0.000000 19 C 1.383767 2.782776 7.988999 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154213 6.828267 4.223155 4.787219 22 C 6.651568 7.277224 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895886 7.766027 1.475713 9.249695 9.138942 25 C 4.674012 4.182140 7.305863 5.286758 4.844217 26 C 9.119988 9.130662 2.510379 10.485498 10.497982 27 C 8.066262 7.523130 2.483067 9.373284 8.901619 28 C 10.307842 10.118170 3.780685 11.666200 11.498526 29 C 9.384163 8.687925 3.762728 10.673066 10.054905 30 C 10.427957 9.922267 4.269927 11.753231 11.299916 31 C 11.775224 11.141320 5.705403 13.085537 12.508582 32 H 2.753704 3.842845 4.310542 3.980994 4.812561 33 H 4.137417 4.473400 3.607812 5.461303 5.725706 34 H 2.924685 4.164683 4.682034 4.205564 5.163174 35 H 4.574989 3.832641 4.105485 5.597496 4.991550 36 H 3.392026 2.997359 5.355280 4.177804 3.849480 37 H 4.569214 4.624476 4.322835 5.536296 5.579582 38 H 3.998264 2.880396 4.907307 5.047642 4.194141 39 H 3.349861 1.083013 6.583169 3.865744 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400903 4.638291 7.077403 4.050062 5.152045 43 H 7.568295 8.314305 2.211831 8.912768 9.570700 44 H 5.558709 4.721632 8.034104 6.054350 5.274927 45 H 9.259388 9.532733 2.740655 10.625306 10.872732 46 H 7.287499 6.551000 2.670796 8.552464 7.921232 47 H 11.248256 11.153818 4.655688 12.614224 12.531877 48 H 9.708701 8.758023 4.630040 10.943833 10.092816 21 22 23 24 25 21 C 0.000000 22 C 6.877834 0.000000 23 C 4.794296 8.840245 0.000000 24 C 7.829228 2.538728 9.780057 0.000000 25 C 2.089991 7.711109 5.337758 8.006580 0.000000 26 C 8.953560 3.033743 11.087587 1.400235 9.207893 27 C 7.896442 3.763315 9.716023 1.400044 7.711825 28 C 9.981697 4.413860 12.185010 2.421472 10.024033 29 C 9.042011 4.946630 10.945722 2.421408 8.664143 30 C 10.022779 5.209764 12.122479 2.794416 9.778632 31 C 11.253554 6.621349 13.393865 4.229915 10.857480 32 H 4.831876 4.222486 4.841595 5.693525 5.970051 33 H 3.241120 3.836220 6.112127 4.600653 3.883502 34 H 2.645705 4.504001 5.151887 5.938381 4.135604 35 H 6.340306 4.877271 5.743005 4.911808 6.511194 36 H 6.021312 5.792499 4.343437 6.409708 6.494502 37 H 6.910463 4.659521 5.958470 5.393203 7.551615 38 H 3.708023 5.652618 5.092815 5.579096 3.189904 39 H 4.607746 7.257096 3.370056 7.384760 4.200483 40 H 4.708908 8.511649 2.161045 9.969458 6.012567 41 H 5.595799 9.416792 2.143682 9.809145 5.324049 42 H 1.080353 6.922717 4.875033 8.198015 3.149385 43 H 7.616033 1.079835 9.810050 2.943346 8.514848 44 H 3.134033 8.550254 5.900663 8.599057 1.080329 45 H 9.170588 2.746970 11.342239 2.161771 9.649700 46 H 7.207700 4.023317 8.800270 2.145806 6.904755 47 H 10.881933 5.078145 13.181350 3.404476 10.986232 48 H 9.309442 5.884897 11.086377 3.404585 8.693295 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805349 6.145130 8.074219 7.523545 8.389468 33 H 5.741832 4.806983 6.813675 6.043991 6.944223 34 H 7.004591 6.341863 8.210318 7.650862 8.496014 35 H 6.206990 4.750959 7.156714 5.931197 7.039613 36 H 7.668296 6.413817 8.735330 7.651688 8.729717 37 H 6.494828 5.649402 7.607951 6.896016 7.784614 38 H 6.938040 5.164318 7.776948 6.238464 7.474498 39 H 8.777686 6.964124 9.657512 8.036331 9.329509 40 H 11.147357 10.200544 12.376773 11.527539 12.552388 41 H 11.190844 9.444741 12.118787 10.519541 11.815032 42 H 9.254196 8.431626 10.364924 9.635197 10.538981 43 H 2.931805 4.299625 4.260701 5.300773 5.285365 44 H 9.803771 8.154011 10.512468 8.986945 10.140261 45 H 1.084404 3.401711 2.132164 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257843 3.317154 0.000000 34 H 9.859901 2.596397 1.778836 0.000000 35 H 8.288843 3.058563 4.272298 4.725597 0.000000 36 H 10.016860 2.494691 4.740901 4.534354 1.776170 37 H 9.103468 2.476313 4.895684 4.856780 1.774556 38 H 8.640432 4.034845 2.565180 3.477634 3.474080 39 H 10.479688 4.295665 4.508391 4.620576 3.509662 40 H 13.911360 4.513895 6.141292 4.680249 6.475783 41 H 12.960237 5.787037 6.573648 6.163897 5.544896 42 H 11.818242 4.753982 3.635543 2.542193 6.738447 43 H 6.625756 5.158461 4.667472 5.278384 5.935429 44 H 11.123649 6.907356 4.773286 5.187207 7.119062 45 H 4.584178 6.831615 6.000111 7.059235 6.641271 46 H 4.599205 5.581956 4.260969 5.806728 3.945570 47 H 2.674588 8.949795 7.729716 9.069270 8.158036 48 H 2.675619 8.054467 6.493968 8.154187 6.175061 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811594 0.000000 39 H 3.131716 4.675440 2.403593 0.000000 40 H 4.990409 6.194785 6.024043 4.948079 0.000000 41 H 4.508948 6.276570 4.742868 2.495743 4.297129 42 H 6.247721 7.042050 4.524318 5.262456 4.303733 43 H 6.831701 5.626764 6.640881 8.315181 9.350487 44 H 7.181754 8.308140 3.714358 4.576928 6.810720 45 H 7.950976 6.659804 7.492089 9.290217 11.199496 46 H 5.617950 5.090166 4.205237 5.936275 9.431940 47 H 9.705039 8.495822 8.823670 10.718792 13.287652 48 H 7.919664 7.341702 6.292738 8.001152 11.855532 41 42 43 44 45 41 H 0.000000 42 H 6.050917 0.000000 43 H 10.459962 7.592926 0.000000 44 H 5.556154 4.165025 9.356919 0.000000 45 H 11.634945 9.349087 2.297765 10.327151 0.000000 46 H 8.420655 7.811885 4.764486 7.317385 4.293870 47 H 13.172281 11.218682 4.718798 11.484622 2.456188 48 H 10.454773 9.996429 6.316751 8.892843 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7629732686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208292121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2284 2026. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000210 -0.000002606 -0.000001880 2 9 0.000000199 -0.000001820 -0.000000472 3 9 -0.000000219 0.000001425 0.000000096 4 8 -0.000000085 0.000001154 0.000000421 5 7 0.000000045 -0.000000824 0.000002687 6 7 -0.000000016 -0.000000417 -0.000001155 7 7 0.000000228 0.000000492 0.000003072 8 7 0.000000165 -0.000000756 0.000004301 9 7 -0.000000143 0.000001596 -0.000000105 10 6 -0.000000025 0.000000087 0.000000151 11 6 0.000000031 -0.000000236 -0.000001327 12 6 0.000000228 -0.000001101 0.000001083 13 6 -0.000000113 0.000000519 -0.000000165 14 6 -0.000000121 0.000000805 -0.000002514 15 6 0.000000227 -0.000000899 -0.000001347 16 6 0.000000042 -0.000000530 -0.000000027 17 6 -0.000000190 0.000001835 0.000000426 18 6 -0.000000085 -0.000001142 -0.000001512 19 6 0.000000136 -0.000000237 -0.000000078 20 6 -0.000000349 0.000002157 0.000000348 21 6 0.000000158 -0.000001285 0.000002888 22 6 0.000000374 -0.000002461 -0.000001364 23 6 -0.000000125 0.000001185 -0.000000044 24 6 0.000000120 -0.000000518 -0.000000990 25 6 -0.000000320 0.000000499 0.000004385 26 6 0.000000397 -0.000001241 -0.000001273 27 6 -0.000000099 0.000000829 -0.000000737 28 6 0.000000011 -0.000000682 -0.000001125 29 6 -0.000000009 0.000001203 -0.000000119 30 6 0.000000079 0.000000658 -0.000000702 31 6 -0.000000564 0.000001033 -0.000000141 32 1 0.000000168 -0.000001056 -0.000001764 33 1 0.000000160 -0.000001147 0.000001264 34 1 0.000000274 -0.000001989 0.000000727 35 1 -0.000000241 0.000001681 -0.000002099 36 1 -0.000000158 0.000001342 -0.000002415 37 1 -0.000000118 0.000000562 -0.000003455 38 1 -0.000000223 0.000001420 0.000001437 39 1 -0.000000349 0.000002608 0.000000523 40 1 0.000000118 -0.000001034 -0.000000353 41 1 -0.000000452 0.000003214 0.000000498 42 1 0.000000327 -0.000002198 0.000002664 43 1 0.000000496 -0.000003310 -0.000001636 44 1 -0.000000084 0.000001217 0.000004986 45 1 0.000000269 -0.000002253 -0.000001778 46 1 -0.000000171 0.000001251 -0.000000238 47 1 0.000000138 -0.000001275 -0.000001329 48 1 -0.000000344 0.000002243 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004986 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000139 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 162 163 211 253 DE= -1.09D-11 DEPred=-8.28D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00040 0.00216 0.00294 0.00495 0.00577 Eigenvalues --- 0.00700 0.01004 0.01185 0.01546 0.01665 Eigenvalues --- 0.01811 0.01883 0.01943 0.02049 0.02099 Eigenvalues --- 0.02149 0.02153 0.02182 0.02196 0.02198 Eigenvalues --- 0.02219 0.02225 0.02238 0.02265 0.02275 Eigenvalues --- 0.02284 0.02311 0.02337 0.02427 0.02525 Eigenvalues --- 0.02557 0.02804 0.03026 0.03936 0.04350 Eigenvalues --- 0.05041 0.05298 0.05581 0.05626 0.05650 Eigenvalues --- 0.05689 0.05939 0.06572 0.07024 0.07490 Eigenvalues --- 0.08260 0.08451 0.08592 0.09274 0.12517 Eigenvalues --- 0.13428 0.14808 0.15030 0.15533 0.15707 Eigenvalues --- 0.15927 0.15990 0.16003 0.16011 0.16031 Eigenvalues --- 0.16048 0.16061 0.16171 0.16535 0.16773 Eigenvalues --- 0.17867 0.19931 0.21163 0.21648 0.21837 Eigenvalues --- 0.22423 0.22737 0.23182 0.23575 0.23825 Eigenvalues --- 0.24240 0.24457 0.24749 0.24973 0.25117 Eigenvalues --- 0.25440 0.25578 0.26034 0.27068 0.27418 Eigenvalues --- 0.28751 0.29758 0.30543 0.31916 0.32456 Eigenvalues --- 0.32777 0.33697 0.34019 0.34500 0.34532 Eigenvalues --- 0.34651 0.34735 0.34942 0.35188 0.35384 Eigenvalues --- 0.35485 0.35513 0.35579 0.35652 0.35717 Eigenvalues --- 0.35774 0.35987 0.36076 0.36332 0.37134 Eigenvalues --- 0.38162 0.40079 0.42135 0.42310 0.42945 Eigenvalues --- 0.43413 0.43886 0.45051 0.46045 0.46620 Eigenvalues --- 0.46740 0.47352 0.47409 0.47874 0.48001 Eigenvalues --- 0.49543 0.49953 0.50948 0.51354 0.52286 Eigenvalues --- 0.53562 0.54630 0.55301 0.56107 0.62071 Eigenvalues --- 0.64832 0.69953 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.28902795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10797 0.89203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29940 -0.00000 -0.00000 0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65661 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 -0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 0.00000 1.85634 A18 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 0.00000 1.89882 A25 1.94829 -0.00000 -0.00000 0.00000 -0.00000 1.94829 A26 1.90782 0.00000 -0.00000 0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 -0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 -0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 0.00000 -0.00000 1.92395 A31 1.92869 0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 -0.00000 0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 0.00000 1.89271 A36 1.98572 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0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 0.00000 -0.00000 1.92119 A58 2.11143 0.00000 0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 -0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 0.00000 -0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 0.00000 -0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 -0.00000 0.00000 0.00000 2.10134 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 0.00000 0.00000 -0.00000 0.00000 2.07670 A74 2.09964 0.00000 0.00000 -0.00000 0.00000 2.09964 A75 2.08892 0.00000 -0.00000 0.00000 -0.00000 2.08892 A76 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A77 2.09436 0.00000 -0.00000 0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 0.00000 2.09385 A81 2.09639 0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 -0.00000 0.00000 -0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 A85 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 -0.00000 0.00000 3.12240 D5 -2.83763 0.00000 -0.00000 0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 0.00000 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0.00000 -0.00128 D25 3.13483 -0.00000 -0.00000 0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 0.00000 0.01486 D27 -3.13268 -0.00000 -0.00000 0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 -0.00000 -0.00000 -0.00000 -0.91327 D31 1.25626 -0.00000 -0.00000 0.00000 -0.00000 1.25625 D32 -2.98095 -0.00000 -0.00000 0.00000 -0.00000 -2.98095 D33 -2.98383 -0.00000 -0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 -0.00000 -0.00000 -0.00000 -0.81430 D35 1.23168 -0.00000 -0.00000 0.00000 -0.00000 1.23168 D36 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D37 -2.93106 0.00000 -0.00000 -0.00000 -0.00000 -2.93106 D38 -0.88508 -0.00000 -0.00000 0.00000 -0.00000 -0.88508 D39 1.23354 0.00000 0.00000 -0.00000 0.00000 1.23354 D40 -0.85046 -0.00000 -0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 -0.00000 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0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 -0.00000 0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 0.00000 -0.00000 0.00000 -3.14096 D83 3.13439 0.00000 -0.00000 0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 -0.00000 0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00396 0.00000 0.00000 -0.00000 0.00000 0.00396 D89 -2.92869 -0.00000 -0.00001 -0.00000 -0.00001 -2.92870 D90 0.21462 -0.00000 -0.00001 -0.00000 -0.00001 0.21461 D91 0.22800 -0.00000 -0.00001 -0.00000 -0.00001 0.22799 D92 -2.91188 -0.00000 -0.00002 0.00000 -0.00002 -2.91189 D93 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D94 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 -0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.916562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710356 2.595248 2 9 0 -3.549836 -0.978248 1.772324 3 9 0 -6.993184 -0.951994 -1.392037 4 8 0 -0.814880 0.230101 -1.271345 5 7 0 -2.110099 2.017346 0.699241 6 7 0 1.553248 -1.056715 0.251090 7 7 0 -1.842814 2.724438 -0.423180 8 7 0 -3.649915 3.570798 0.627756 9 7 0 8.624534 1.004034 -1.667016 10 6 0 -1.512282 -0.225101 -0.138765 11 6 0 -0.879975 -1.585523 0.283926 12 6 0 -1.358426 0.815100 0.998559 13 6 0 -2.998292 -0.432520 -0.467528 14 6 0 -0.817003 -2.562794 -0.894347 15 6 0 0.486859 -1.414908 0.895934 16 6 0 -3.943199 -0.794318 0.490849 17 6 0 -3.470595 -0.256776 -1.768119 18 6 0 2.655283 -0.987998 1.077173 19 6 0 -5.286951 -0.974747 0.214103 20 6 0 -4.810334 -0.427853 -2.099012 21 6 0 -3.193773 2.528156 1.301896 22 6 0 2.412470 -1.306158 2.384748 23 6 0 -5.696816 -0.783855 -1.096145 24 6 0 3.949630 -0.574729 0.501321 25 6 0 -2.793041 3.643553 -0.419547 26 6 0 5.148111 -0.723123 1.210040 27 6 0 3.983980 -0.018760 -0.783140 28 6 0 6.352224 -0.316807 0.657992 29 6 0 5.183016 0.389024 -1.346151 30 6 0 6.372915 0.242776 -0.624793 31 6 0 7.618189 0.663615 -1.201721 32 1 0 -1.534003 -2.002963 1.054631 33 1 0 -0.303020 1.077059 1.095210 34 1 0 -1.721732 0.427231 1.949163 35 1 0 -0.154818 -2.176440 -1.669807 36 1 0 -1.811699 -2.712810 -1.320761 37 1 0 -0.436254 -3.529566 -0.556751 38 1 0 -1.005257 1.178563 -1.369889 39 1 0 -2.756050 0.014986 -2.535249 40 1 0 -5.984594 -1.252083 0.993847 41 1 0 -5.164897 -0.289034 -3.112971 42 1 0 -3.601844 2.117708 2.214131 43 1 0 3.096825 -1.312810 3.220007 44 1 0 -2.862559 4.390567 -1.196881 45 1 0 5.149722 -1.170922 2.197666 46 1 0 3.056692 0.090708 -1.332892 47 1 0 7.276201 -0.436321 1.212115 48 1 0 5.201982 0.821285 -2.340149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603197 4.266616 6.291530 0.000000 5 N 5.071073 3.492554 6.085634 2.958893 0.000000 6 N 2.560267 5.325577 8.703582 3.095437 4.803207 7 N 5.961695 4.630772 6.401652 2.828029 1.353237 8 N 7.154725 4.691895 5.976007 4.775381 2.188460 9 N 9.349833 12.805224 15.742134 9.479350 11.038945 10 C 3.851538 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116451 6.370364 2.391568 3.829668 12 C 3.661421 2.935488 6.370877 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134041 6.402156 2.818226 5.018895 15 C 1.745966 4.153749 7.835825 3.016236 4.308508 16 C 5.231402 1.353049 3.587831 3.733784 3.362906 17 C 6.247535 3.614075 3.610181 2.745296 3.620835 18 C 2.535068 6.243943 9.959479 4.363638 5.646573 19 C 6.538401 2.333588 2.343382 4.863911 4.390941 20 C 7.394975 4.108410 2.353587 4.132988 4.593527 21 C 5.937435 3.555694 5.814141 4.190675 1.341071 22 C 1.716224 6.002639 10.141789 5.113012 5.860054 23 C 7.493171 3.588235 1.340296 4.989199 4.892308 24 C 3.982660 7.617103 11.111810 5.146907 6.593810 25 C 7.096634 5.170888 6.301269 4.036129 2.088695 26 C 4.708263 8.719835 12.419108 6.528642 7.775133 27 C 4.968185 8.013077 11.033577 4.830045 6.594011 28 C 6.082093 9.986492 13.516878 7.442367 8.778432 29 C 6.286815 9.373207 12.249910 6.000468 7.747554 30 C 6.761083 10.280955 13.441307 7.216827 8.767193 31 C 8.192487 11.673279 14.701655 8.444492 10.004291 32 H 2.777003 2.372489 6.073993 3.303615 4.076894 33 H 3.338451 3.901869 7.420361 2.565136 2.075203 34 H 3.336925 2.312705 6.391720 3.351554 2.059514 35 H 4.386446 4.980971 6.952674 2.527032 5.198399 36 H 4.789851 3.949304 5.472965 3.107542 5.152070 37 H 3.830213 4.650613 7.094711 3.845660 5.928533 38 H 5.213132 4.582599 6.355709 0.972386 2.491090 39 H 6.453399 4.491303 4.493918 2.326342 3.858578 40 H 6.945154 2.570809 2.607633 5.835572 5.078156 41 H 8.347631 5.191295 2.596876 4.752234 5.402235 42 H 5.814321 3.127754 5.824836 4.845490 2.128443 43 H 2.453392 6.810713 11.099975 6.152581 6.675047 44 H 8.044185 6.173549 6.755968 4.637673 3.129481 45 H 4.442693 8.712080 12.664283 7.040837 8.069407 46 H 4.894768 7.377754 10.103997 3.874570 5.876839 47 H 6.784173 10.854058 14.514230 8.489834 9.715253 48 H 7.107572 9.835907 12.359835 6.139583 8.008432 6 7 8 9 10 6 N 0.000000 7 N 5.126889 0.000000 8 N 6.973425 2.255306 0.000000 9 N 7.611104 10.680463 12.748190 0.000000 10 C 3.200163 2.981597 4.423333 10.324793 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541221 2.429310 3.603095 10.334431 1.548933 13 C 4.650005 3.362065 4.201287 11.772533 1.536012 14 C 3.032884 5.406396 6.925543 10.122346 2.553259 15 C 1.296654 4.929667 6.483986 8.868018 2.546136 16 C 5.507928 4.198657 4.377099 12.877825 2.574837 17 C 5.473217 3.653241 4.519148 12.161085 2.547703 18 C 1.378992 6.022135 7.793595 6.865182 4.407847 19 C 6.840790 5.094328 4.849017 14.176868 3.864532 20 C 6.812754 4.642363 4.977052 13.517862 3.841982 21 C 6.040671 2.199887 1.322737 12.280463 3.533177 22 C 2.313651 6.499046 7.976480 7.768108 4.789622 23 C 7.379222 5.254935 5.111227 14.443806 4.328870 24 C 2.457147 6.729904 8.657625 5.389704 5.510393 25 C 6.436808 1.322013 1.355127 11.784917 4.084809 26 C 3.735493 7.964051 9.807246 4.831774 6.813819 27 C 2.838211 6.450290 8.552890 4.833434 5.537752 28 C 4.872700 8.807766 10.731131 3.509084 7.905294 29 C 4.220967 7.461121 9.593783 3.510731 6.830955 30 C 5.068041 8.584724 10.634930 2.595290 7.914004 31 C 6.469445 9.714098 11.780020 1.159790 9.234998 32 H 3.327488 4.962621 5.977133 10.938247 2.141369 33 H 2.951484 2.718517 4.199876 9.345397 2.163476 34 H 3.976310 3.304518 3.917400 10.975184 2.197464 35 H 2.803768 5.331230 7.108111 9.337689 2.827459 36 H 4.066476 5.510925 6.830776 11.083762 2.770463 37 H 3.275014 6.411616 7.883264 10.192355 3.500292 38 H 3.764305 1.996870 4.087492 9.635955 1.934687 39 H 5.242354 3.554710 4.842251 11.456427 2.710671 40 H 7.576867 5.913969 5.370748 15.019883 4.726423 41 H 7.552463 5.229936 5.584488 13.925201 4.710794 42 H 6.364390 3.227649 2.151829 12.875865 3.923155 43 H 3.355993 7.346579 8.722838 7.733455 5.805887 44 H 7.160227 2.101066 2.149709 11.985113 4.924149 45 H 4.091067 8.422483 10.118406 5.633872 7.122905 46 H 2.466967 5.636424 7.806008 5.652138 4.732991 47 H 5.836150 9.788821 11.652403 3.490276 8.894207 48 H 4.853315 7.544927 9.732645 3.492902 7.142994 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849595 4.491619 17 C 3.561990 3.642072 1.394810 3.622534 4.909164 18 C 3.672101 4.400818 5.887068 4.292277 2.217468 19 C 4.449647 4.387737 2.448794 4.871447 5.830567 20 C 4.739864 4.801620 2.438290 4.685711 6.164757 21 C 4.828280 2.528849 3.454660 6.032437 5.409215 22 C 3.915571 4.543227 6.178597 4.770859 2.436467 23 C 5.074370 5.076030 2.792961 5.197877 6.527208 24 C 4.939033 5.509475 7.016588 5.349867 3.585024 25 C 5.612302 3.474089 4.081519 6.530613 6.170596 26 C 6.159484 6.689235 8.322413 6.587519 4.722764 27 C 5.220291 5.693073 7.001638 5.434511 4.122909 28 C 7.352161 7.800725 9.418722 7.671507 5.972014 29 C 6.581478 6.962016 8.269263 6.702058 5.507723 30 C 7.534777 7.920634 9.396822 7.722616 6.301284 31 C 8.915412 9.243581 10.698141 9.036408 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179838 2.621739 34 H 2.744585 1.089074 2.865165 4.224256 3.062782 35 H 2.166128 4.185470 3.545713 1.090457 2.752220 36 H 2.171153 4.246276 2.708456 1.092591 3.446978 37 H 2.164008 4.705902 4.020410 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776153 3.753193 39 H 3.745536 3.883470 2.129417 3.619035 4.932958 40 H 5.164524 5.067021 3.424223 5.655726 6.474241 41 H 5.619639 5.710780 3.422446 5.384836 7.020061 42 H 4.984796 2.864844 3.749565 6.270972 5.561880 43 H 4.950746 5.414064 7.177971 5.814501 3.496235 44 H 6.468159 4.457167 4.879810 7.254313 7.021539 45 H 6.339680 6.909278 8.604570 6.862919 4.847301 46 H 4.573970 5.045164 6.138848 4.715815 3.720026 47 H 8.288872 8.727453 10.410879 8.628963 6.866787 48 H 7.047603 7.361112 8.504307 7.054822 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627311 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501181 4.154211 6.828272 4.223152 4.787215 22 C 6.651569 7.277222 1.367456 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895890 7.766028 1.475713 9.249699 9.138942 25 C 4.674012 4.182139 7.305865 5.286756 4.844215 26 C 9.119990 9.130662 2.510379 10.485500 10.497982 27 C 8.066271 7.523133 2.483067 9.373290 8.901620 28 C 10.307846 10.118171 3.780685 11.666204 11.498526 29 C 9.384172 8.687928 3.762728 10.673072 10.054906 30 C 10.427964 9.922269 4.269927 11.753237 11.299917 31 C 11.775231 11.141322 5.705403 13.085543 12.508582 32 H 2.753707 3.842848 4.310542 3.980997 4.812565 33 H 4.137416 4.473399 3.607816 5.461302 5.725705 34 H 2.924684 4.164682 4.682040 4.205563 5.163173 35 H 4.574990 3.832643 4.105480 5.597497 4.991553 36 H 3.392026 2.997361 5.355277 4.177805 3.849483 37 H 4.569214 4.624478 4.322832 5.536297 5.579585 38 H 3.998263 2.880394 4.907306 5.047640 4.194139 39 H 3.349861 1.083013 6.583167 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400901 4.638289 7.077409 4.050059 5.152042 43 H 7.568295 8.314302 2.211832 8.912769 9.570699 44 H 5.558709 4.721633 8.034106 6.054349 5.274926 45 H 9.259388 9.532732 2.740655 10.625307 10.872732 46 H 7.287509 6.551003 2.670796 8.552472 7.921234 47 H 11.248259 11.153817 4.655689 12.614226 12.531878 48 H 9.708711 8.758026 4.630040 10.943841 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794292 8.840246 0.000000 24 C 7.829241 2.538728 9.780059 0.000000 25 C 2.089990 7.711099 5.337756 8.006592 0.000000 26 C 8.953563 3.033743 11.087588 1.400236 9.207894 27 C 7.896474 3.763316 9.716026 1.400044 7.711858 28 C 9.981708 4.413860 12.185011 2.421472 10.024042 29 C 9.042048 4.946632 10.945726 2.421408 8.664182 30 C 10.022805 5.209765 12.122481 2.794416 9.778658 31 C 11.253584 6.621350 13.393868 4.229915 10.857511 32 H 4.831875 4.222487 4.841599 5.693525 5.970052 33 H 3.241120 3.836211 6.112126 4.600667 3.883502 34 H 2.645704 4.503998 5.151886 5.938393 4.135604 35 H 6.340307 4.877272 5.743007 4.911799 6.511197 36 H 6.021311 5.792502 4.343439 6.409702 6.494504 37 H 6.910462 4.659527 5.958472 5.393195 7.551616 38 H 3.708023 5.652610 5.092813 5.579101 3.189905 39 H 4.607744 7.257092 3.370056 7.384759 4.200484 40 H 4.708905 8.511652 2.161045 9.969463 6.012565 41 H 5.595796 9.416790 2.143682 9.809145 5.324047 42 H 1.080353 6.922712 4.875029 8.198029 3.149385 43 H 7.616023 1.079835 9.810051 2.943347 8.514835 44 H 3.134032 8.550243 5.900662 8.599068 1.080329 45 H 9.170578 2.746968 11.342240 2.161771 9.649687 46 H 7.207745 4.023320 8.800274 2.145806 6.904802 47 H 10.881937 5.078145 13.181351 3.404476 10.986234 48 H 9.309491 5.884899 11.086381 3.404585 8.693349 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074219 7.523543 8.389467 33 H 5.741834 4.807015 6.813684 6.044024 6.944245 34 H 7.004595 6.341888 8.210327 7.650889 8.496033 35 H 6.206988 4.750938 7.156709 5.931175 7.039599 36 H 7.668296 6.413801 8.735327 7.651671 8.729706 37 H 6.494829 5.649379 7.607947 6.895991 7.784599 38 H 6.938039 5.164335 7.776951 6.238483 7.474509 39 H 8.777685 6.964125 9.657511 8.036332 9.329508 40 H 11.147361 10.200551 12.376777 11.527547 12.552395 41 H 11.190843 9.444740 12.118787 10.519540 11.815031 42 H 9.254200 8.431658 10.364936 9.635233 10.539007 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803771 8.154045 10.512475 8.986985 10.140287 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257868 3.317152 0.000000 34 H 9.859923 2.596395 1.778836 0.000000 35 H 8.288828 3.058563 4.272299 4.725597 0.000000 36 H 10.016847 2.494692 4.740901 4.534353 1.776170 37 H 9.103451 2.476313 4.895684 4.856779 1.774556 38 H 8.640445 4.034845 2.565181 3.477635 3.474082 39 H 10.479688 4.295668 4.508391 4.620575 3.509665 40 H 13.911367 4.513898 6.141292 4.680248 6.475784 41 H 12.960236 5.787042 6.573648 6.163896 5.544899 42 H 11.818273 4.753981 3.635544 2.542193 6.738448 43 H 6.625758 5.158462 4.667460 5.278378 5.935430 44 H 11.123681 6.907357 4.773286 5.187207 7.119066 45 H 4.584178 6.831617 6.000102 7.059230 6.641277 46 H 4.599205 5.581954 4.261013 5.806761 3.945538 47 H 2.674588 8.949796 7.729720 9.069275 8.158035 48 H 2.675619 8.054465 6.494010 8.154220 6.175032 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974361 4.811594 0.000000 39 H 3.131718 4.675442 2.403591 0.000000 40 H 4.990410 6.194785 6.024042 4.948079 0.000000 41 H 4.508951 6.276573 4.742866 2.495743 4.297129 42 H 6.247719 7.042049 4.524318 5.262454 4.303730 43 H 6.831705 5.626772 6.640871 8.315177 9.350489 44 H 7.181756 8.308142 3.714360 4.576929 6.810719 45 H 7.950983 6.659815 7.492083 9.290215 11.199498 46 H 5.617926 5.090133 4.205263 5.936276 9.431949 47 H 9.705039 8.495823 8.823670 10.718790 13.287655 48 H 7.919641 7.341670 6.292764 8.001153 11.855542 41 42 43 44 45 41 H 0.000000 42 H 6.050914 0.000000 43 H 10.459960 7.592918 0.000000 44 H 5.556152 4.165025 9.356904 0.000000 45 H 11.634945 9.349078 2.297759 10.327137 0.000000 46 H 8.420654 7.811928 4.764490 7.317433 4.293871 47 H 13.172280 11.218688 4.718796 11.484622 2.456188 48 H 10.454771 9.996476 6.316754 8.892900 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628127 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7627750691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7206310127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000417 -0.000002695 -0.000001678 2 9 0.000000270 -0.000001806 -0.000000381 3 9 -0.000000151 0.000001457 0.000000098 4 8 -0.000000233 0.000001295 0.000000446 5 7 0.000000166 -0.000000710 0.000002382 6 7 0.000000066 -0.000000257 -0.000001264 7 7 -0.000000112 0.000000410 0.000003200 8 7 0.000000030 -0.000000617 0.000004228 9 7 -0.000000159 0.000001627 -0.000000112 10 6 0.000000021 0.000000177 0.000000028 11 6 0.000000030 -0.000000364 -0.000001445 12 6 0.000000104 -0.000001006 0.000001151 13 6 -0.000000018 0.000000451 0.000000175 14 6 -0.000000142 0.000000914 -0.000002373 15 6 0.000000073 -0.000000976 -0.000001443 16 6 0.000000043 -0.000000504 -0.000000244 17 6 -0.000000284 0.000001803 0.000000244 18 6 0.000000231 -0.000001157 -0.000001173 19 6 0.000000015 -0.000000213 -0.000000187 20 6 -0.000000246 0.000002166 0.000000324 21 6 0.000000213 -0.000001310 0.000003175 22 6 0.000000274 -0.000002462 -0.000001664 23 6 -0.000000221 0.000001107 0.000000118 24 6 0.000000028 -0.000000575 -0.000001051 25 6 0.000000094 0.000000397 0.000004166 26 6 0.000000109 -0.000001314 -0.000001354 27 6 -0.000000092 0.000000732 -0.000000429 28 6 0.000000157 -0.000000716 -0.000001184 29 6 -0.000000159 0.000001338 -0.000000244 30 6 -0.000000039 0.000000566 -0.000000545 31 6 -0.000000277 0.000001128 -0.000000203 32 1 0.000000111 -0.000001075 -0.000001733 33 1 0.000000160 -0.000001147 0.000001225 34 1 0.000000290 -0.000002008 0.000000778 35 1 -0.000000241 0.000001685 -0.000002112 36 1 -0.000000210 0.000001339 -0.000002432 37 1 -0.000000093 0.000000542 -0.000003449 38 1 -0.000000162 0.000001365 0.000001444 39 1 -0.000000343 0.000002601 0.000000489 40 1 0.000000139 -0.000000999 -0.000000360 41 1 -0.000000425 0.000003193 0.000000520 42 1 0.000000336 -0.000002303 0.000002774 43 1 0.000000418 -0.000003343 -0.000001687 44 1 -0.000000143 0.000001228 0.000004976 45 1 0.000000306 -0.000002307 -0.000001828 46 1 -0.000000187 0.000001335 -0.000000232 47 1 0.000000156 -0.000001329 -0.000001367 48 1 -0.000000318 0.000002333 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 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 162 163 211 254 DE= -6.05D-11 DEPred=-4.92D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00110 0.00204 0.00279 0.00481 0.00538 Eigenvalues --- 0.00655 0.01009 0.01158 0.01510 0.01701 Eigenvalues --- 0.01752 0.01825 0.01884 0.02062 0.02101 Eigenvalues --- 0.02139 0.02151 0.02177 0.02192 0.02199 Eigenvalues --- 0.02212 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02311 0.02352 0.02404 0.02504 Eigenvalues --- 0.02534 0.02770 0.02930 0.03926 0.04437 Eigenvalues --- 0.04990 0.05278 0.05543 0.05617 0.05629 Eigenvalues --- 0.05678 0.05889 0.06536 0.06737 0.07118 Eigenvalues --- 0.08062 0.08261 0.08577 0.09277 0.12472 Eigenvalues --- 0.13185 0.14687 0.15109 0.15465 0.15572 Eigenvalues --- 0.15891 0.15945 0.15991 0.16003 0.16026 Eigenvalues --- 0.16049 0.16052 0.16129 0.16336 0.16576 Eigenvalues --- 0.17478 0.19721 0.20589 0.21495 0.21856 Eigenvalues --- 0.22140 0.22702 0.22752 0.23193 0.23777 Eigenvalues --- 0.24197 0.24394 0.24458 0.24973 0.25145 Eigenvalues --- 0.25213 0.25525 0.25938 0.26638 0.27427 Eigenvalues --- 0.28427 0.29539 0.30143 0.31771 0.32284 Eigenvalues --- 0.32750 0.33663 0.33847 0.34350 0.34526 Eigenvalues --- 0.34618 0.34688 0.34822 0.34938 0.35354 Eigenvalues --- 0.35446 0.35502 0.35547 0.35592 0.35672 Eigenvalues --- 0.35726 0.35816 0.36065 0.36212 0.36807 Eigenvalues --- 0.37306 0.40014 0.41828 0.42163 0.42760 Eigenvalues --- 0.43267 0.43753 0.44968 0.45934 0.46509 Eigenvalues --- 0.46653 0.47302 0.47433 0.47826 0.47890 Eigenvalues --- 0.49386 0.49844 0.50771 0.51164 0.51388 Eigenvalues --- 0.53547 0.53746 0.55045 0.55965 0.62132 Eigenvalues --- 0.64944 0.66772 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.07010170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88982 0.11018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 -0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 -0.00000 0.00000 0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 0.00000 -0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 -0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 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-3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 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=-7.846648D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710352 2.595250 2 9 0 -3.549836 -0.978252 1.772323 3 9 0 -6.993183 -0.951999 -1.392040 4 8 0 -0.814881 0.230103 -1.271344 5 7 0 -2.110102 2.017347 0.699242 6 7 0 1.553248 -1.056712 0.251091 7 7 0 -1.842815 2.724441 -0.423178 8 7 0 -3.649920 3.570797 0.627754 9 7 0 8.624536 1.004024 -1.667020 10 6 0 -1.512282 -0.225099 -0.138764 11 6 0 -0.879975 -1.585521 0.283927 12 6 0 -1.358428 0.815102 0.998561 13 6 0 -2.998292 -0.432519 -0.467528 14 6 0 -0.817001 -2.562792 -0.894346 15 6 0 0.486859 -1.414904 0.895936 16 6 0 -3.943199 -0.794321 0.490848 17 6 0 -3.470594 -0.256774 -1.768119 18 6 0 2.655284 -0.987995 1.077174 19 6 0 -5.286950 -0.974752 0.214101 20 6 0 -4.810333 -0.427853 -2.099013 21 6 0 -3.193778 2.528155 1.301894 22 6 0 2.412471 -1.306154 2.384749 23 6 0 -5.696815 -0.783859 -1.096147 24 6 0 3.949630 -0.574728 0.501322 25 6 0 -2.793044 3.643554 -0.419546 26 6 0 5.148112 -0.723127 1.210038 27 6 0 3.983981 -0.018757 -0.783139 28 6 0 6.352226 -0.316812 0.657989 29 6 0 5.183017 0.389025 -1.346150 30 6 0 6.372916 0.242773 -0.624794 31 6 0 7.618191 0.663608 -1.201723 32 1 0 -1.534002 -2.002960 1.054633 33 1 0 -0.303022 1.077061 1.095213 34 1 0 -1.721735 0.427232 1.949164 35 1 0 -0.154817 -2.176438 -1.669806 36 1 0 -1.811698 -2.712809 -1.320760 37 1 0 -0.436252 -3.529564 -0.556749 38 1 0 -1.005258 1.178566 -1.369887 39 1 0 -2.756049 0.014991 -2.535248 40 1 0 -5.984593 -1.252091 0.993844 41 1 0 -5.164896 -0.289033 -3.112971 42 1 0 -3.601850 2.117706 2.214129 43 1 0 3.096826 -1.312806 3.220008 44 1 0 -2.862560 4.390568 -1.196880 45 1 0 5.149723 -1.170927 2.197663 46 1 0 3.056693 0.090715 -1.332890 47 1 0 7.276203 -0.436331 1.212111 48 1 0 5.201983 0.821288 -2.340148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603197 4.266616 6.291530 0.000000 5 N 5.071073 3.492556 6.085636 2.958893 0.000000 6 N 2.560267 5.325577 8.703581 3.095438 4.803208 7 N 5.961694 4.630775 6.401656 2.828030 1.353237 8 N 7.154725 4.691898 5.976007 4.775380 2.188461 9 N 9.349833 12.805227 15.742134 9.479352 11.038953 10 C 3.851538 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116449 6.370364 2.391568 3.829668 12 C 3.661421 2.935489 6.370878 2.406269 1.449137 13 C 5.012198 2.370434 4.133248 2.419189 2.855184 14 C 3.922259 4.134038 6.402153 2.818226 5.018895 15 C 1.745966 4.153749 7.835824 3.016236 4.308508 16 C 5.231402 1.353049 3.587831 3.733784 3.362908 17 C 6.247535 3.614075 3.610181 2.745296 3.620834 18 C 2.535068 6.243944 9.959479 4.363638 5.646575 19 C 6.538402 2.333588 2.343382 4.863911 4.390943 20 C 7.394976 4.108410 2.353587 4.132987 4.593526 21 C 5.937437 3.555696 5.814141 4.190674 1.341071 22 C 1.716224 6.002640 10.141789 5.113012 5.860056 23 C 7.493172 3.588235 1.340296 4.989198 4.892309 24 C 3.982660 7.617104 11.111810 5.146908 6.593813 25 C 7.096634 5.170891 6.301272 4.036128 2.088695 26 C 4.708263 8.719836 12.419108 6.528643 7.775138 27 C 4.968185 8.013078 11.033577 4.830046 6.594014 28 C 6.082094 9.986494 13.516879 7.442369 8.778439 29 C 6.286815 9.373209 12.249910 6.000469 7.747557 30 C 6.761083 10.280957 13.441308 7.216828 8.767199 31 C 8.192487 11.673281 14.701655 8.444494 10.004297 32 H 2.777003 2.372486 6.073992 3.303615 4.076894 33 H 3.338450 3.901870 7.420361 2.565137 2.075203 34 H 3.336926 2.312706 6.391720 3.351554 2.059515 35 H 4.386446 4.980969 6.952672 2.527033 5.198400 36 H 4.789851 3.949300 5.472963 3.107542 5.152070 37 H 3.830213 4.650610 7.094708 3.845660 5.928533 38 H 5.213131 4.582600 6.355710 0.972386 2.491090 39 H 6.453400 4.491303 4.493917 2.326342 3.858576 40 H 6.945154 2.570810 2.607633 5.835572 5.078159 41 H 8.347632 5.191295 2.596876 4.752234 5.402234 42 H 5.814323 3.127756 5.824833 4.845489 2.128442 43 H 2.453392 6.810714 11.099975 6.152581 6.675048 44 H 8.044185 6.173552 6.755972 4.637672 3.129481 45 H 4.442693 8.712082 12.664283 7.040838 8.069413 46 H 4.894768 7.377754 10.103997 3.874570 5.876839 47 H 6.784173 10.854060 14.514230 8.489836 9.715260 48 H 7.107572 9.835909 12.359835 6.139584 8.008435 6 7 8 9 10 6 N 0.000000 7 N 5.126890 0.000000 8 N 6.973427 2.255307 0.000000 9 N 7.611104 10.680469 12.748200 0.000000 10 C 3.200163 2.981598 4.423333 10.324795 0.000000 11 C 2.490239 4.472452 5.863312 10.042294 1.558599 12 C 3.541222 2.429310 3.603095 10.334437 1.548933 13 C 4.650005 3.362067 4.201286 11.772535 1.536012 14 C 3.032884 5.406397 6.925542 10.122344 2.553259 15 C 1.296654 4.929667 6.483987 8.868018 2.546136 16 C 5.507928 4.198660 4.377101 12.877827 2.574837 17 C 5.473217 3.653242 4.519144 12.161086 2.547703 18 C 1.378992 6.022136 7.793597 6.865182 4.407847 19 C 6.840789 5.094332 4.849019 14.176869 3.864532 20 C 6.812754 4.642364 4.977049 13.517863 3.841982 21 C 6.040673 2.199887 1.322737 12.280472 3.533176 22 C 2.313651 6.499046 7.976482 7.768108 4.789622 23 C 7.379222 5.254938 5.111227 14.443806 4.328870 24 C 2.457147 6.729906 8.657629 5.389704 5.510394 25 C 6.436809 1.322013 1.355127 11.784924 4.084809 26 C 3.735493 7.964055 9.807253 4.831774 6.813820 27 C 2.838212 6.450291 8.552892 4.833434 5.537753 28 C 4.872700 8.807771 10.731139 3.509084 7.905296 29 C 4.220967 7.461123 9.593787 3.510731 6.830956 30 C 5.068041 8.584728 10.634937 2.595290 7.914006 31 C 6.469444 9.714103 11.780029 1.159790 9.235000 32 H 3.327488 4.962621 5.977132 10.938247 2.141368 33 H 2.951486 2.718516 4.199877 9.345404 2.163476 34 H 3.976312 3.304518 3.917401 10.975191 2.197464 35 H 2.803768 5.331232 7.108111 9.337687 2.827459 36 H 4.066476 5.510926 6.830774 11.083759 2.770463 37 H 3.275013 6.411617 7.883263 10.192351 3.500292 38 H 3.764305 1.996870 4.087491 9.635958 1.934686 39 H 5.242354 3.554709 4.842246 11.456428 2.710671 40 H 7.576867 5.913974 5.370751 15.019884 4.726423 41 H 7.552463 5.229936 5.584484 13.925200 4.710794 42 H 6.364393 3.227649 2.151829 12.875874 3.923153 43 H 3.355992 7.346578 8.722840 7.733455 5.805888 44 H 7.160227 2.101066 2.149709 11.985120 4.924149 45 H 4.091066 8.422487 10.118414 5.633872 7.122907 46 H 2.466968 5.636422 7.806007 5.652138 4.732991 47 H 5.836150 9.788827 11.652412 3.490275 8.894209 48 H 4.853316 7.544928 9.732648 3.492902 7.142995 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078679 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849593 4.491619 17 C 3.561990 3.642071 1.394810 3.622535 4.909164 18 C 3.672101 4.400820 5.887068 4.292277 2.217468 19 C 4.449646 4.387737 2.448794 4.871444 5.830567 20 C 4.739865 4.801619 2.438290 4.685711 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409216 22 C 3.915571 4.543228 6.178598 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197876 6.527208 24 C 4.939033 5.509479 7.016588 5.349866 3.585024 25 C 5.612302 3.474089 4.081520 6.530614 6.170596 26 C 6.159483 6.689240 8.322414 6.587517 4.722763 27 C 5.220292 5.693075 7.001639 5.434512 4.122909 28 C 7.352160 7.800730 9.418723 7.671505 5.972013 29 C 6.581478 6.962019 8.269264 6.702058 5.507723 30 C 7.534777 7.920639 9.396824 7.722614 6.301284 31 C 8.915412 9.243587 10.698143 9.036405 7.718568 32 H 1.093615 2.824083 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179839 2.621739 34 H 2.744585 1.089074 2.865165 4.224255 3.062784 35 H 2.166128 4.185471 3.545712 1.090457 2.752219 36 H 2.171153 4.246275 2.708456 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716990 3.776154 3.753192 39 H 3.745537 3.883469 2.129417 3.619038 4.932959 40 H 5.164522 5.067022 3.424223 5.655723 6.474241 41 H 5.619640 5.710780 3.422446 5.384837 7.020061 42 H 4.984795 2.864844 3.749562 6.270970 5.561881 43 H 4.950746 5.414065 7.177972 5.814500 3.496235 44 H 6.468159 4.457167 4.879811 7.254313 7.021538 45 H 6.339679 6.909283 8.604571 6.862916 4.847300 46 H 4.573971 5.045164 6.138849 4.715817 3.720026 47 H 8.288872 8.727459 10.410881 8.628960 6.866786 48 H 7.047603 7.361115 8.504308 7.054822 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627312 6.793876 0.000000 19 C 1.383767 2.782775 7.989001 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154208 6.828275 4.223153 4.787213 22 C 6.651569 7.277222 1.367455 8.006411 8.546603 23 C 2.365128 2.384413 8.632644 1.386066 1.385038 24 C 7.895891 7.766028 1.475713 9.249699 9.138943 25 C 4.674015 4.182139 7.305866 5.286760 4.844215 26 C 9.119991 9.130663 2.510379 10.485501 10.497982 27 C 8.066271 7.523133 2.483067 9.373291 8.901620 28 C 10.307848 10.118172 3.780685 11.666205 11.498526 29 C 9.384173 8.687929 3.762728 10.673073 10.054907 30 C 10.427965 9.922270 4.269927 11.753238 11.299917 31 C 11.775233 11.141323 5.705403 13.085544 12.508583 32 H 2.753705 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607819 5.461303 5.725705 34 H 2.924685 4.164681 4.682043 4.205563 5.163172 35 H 4.574988 3.832643 4.105479 5.597495 4.991553 36 H 3.392023 2.997362 5.355277 4.177801 3.849483 37 H 4.569211 4.624479 4.322832 5.536293 5.579585 38 H 3.998265 2.880395 4.907306 5.047642 4.194140 39 H 3.349861 1.083013 6.583168 3.865743 2.146275 40 H 2.151708 3.865137 8.644314 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400900 4.638284 7.077413 4.050058 5.152038 43 H 7.568295 8.314302 2.211832 8.912769 9.570699 44 H 5.558713 4.721632 8.034106 6.054353 5.274927 45 H 9.259389 9.532732 2.740655 10.625307 10.872732 46 H 7.287510 6.551004 2.670796 8.552472 7.921234 47 H 11.248260 11.153818 4.655689 12.614227 12.531878 48 H 9.708712 8.758027 4.630040 10.943842 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877829 0.000000 23 C 4.794292 8.840246 0.000000 24 C 7.829246 2.538728 9.780059 0.000000 25 C 2.089990 7.711100 5.337758 8.006594 0.000000 26 C 8.953570 3.033743 11.087589 1.400236 9.207899 27 C 7.896477 3.763316 9.716027 1.400044 7.711860 28 C 9.981716 4.413860 12.185012 2.421472 10.024048 29 C 9.042053 4.946632 10.945726 2.421408 8.664185 30 C 10.022812 5.209765 12.122482 2.794416 9.778664 31 C 11.253592 6.621349 13.393869 4.229915 10.857518 32 H 4.831874 4.222487 4.841599 5.693525 5.970051 33 H 3.241121 3.836212 6.112126 4.600670 3.883502 34 H 2.645704 4.504000 5.151885 5.938397 4.135604 35 H 6.340307 4.877271 5.743005 4.911798 6.511198 36 H 6.021310 5.792501 4.343437 6.409701 6.494504 37 H 6.910461 4.659526 5.958470 5.393194 7.551616 38 H 3.708022 5.652609 5.092814 5.579102 3.189905 39 H 4.607740 7.257093 3.370056 7.384759 4.200480 40 H 4.708907 8.511652 2.161045 9.969463 6.012570 41 H 5.595792 9.416791 2.143682 9.809145 5.324046 42 H 1.080353 6.922716 4.875026 8.198035 3.149385 43 H 7.616026 1.079835 9.810051 2.943347 8.514835 44 H 3.134032 8.550243 5.900665 8.599069 1.080329 45 H 9.170586 2.746969 11.342240 2.161771 9.649692 46 H 7.207745 4.023319 8.800274 2.145806 6.904801 47 H 10.881946 5.078145 13.181352 3.404476 10.986241 48 H 9.309494 5.884899 11.086381 3.404585 8.693351 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523543 8.389466 33 H 5.741840 4.807018 6.813690 6.044028 6.944251 34 H 7.004600 6.341891 8.210333 7.650893 8.496038 35 H 6.206986 4.750938 7.156706 5.931174 7.039597 36 H 7.668293 6.413801 8.735324 7.651670 8.729704 37 H 6.494825 5.649379 7.607943 6.895991 7.784596 38 H 6.938040 5.164335 7.776953 6.238484 7.474511 39 H 8.777685 6.964125 9.657512 8.036332 9.329509 40 H 11.147361 10.200552 12.376778 11.527548 12.552396 41 H 11.190843 9.444740 12.118787 10.519540 11.815030 42 H 9.254208 8.431662 10.364945 9.635239 10.539015 43 H 2.931804 4.299627 4.260701 5.300776 5.285366 44 H 9.803775 8.154045 10.512481 8.986988 10.140292 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257874 3.317151 0.000000 34 H 9.859928 2.596394 1.778836 0.000000 35 H 8.288825 3.058564 4.272300 4.725597 0.000000 36 H 10.016844 2.494692 4.740901 4.534352 1.776170 37 H 9.103447 2.476313 4.895684 4.856779 1.774556 38 H 8.640447 4.034845 2.565181 3.477635 3.474083 39 H 10.479688 4.295669 4.508390 4.620574 3.509667 40 H 13.911368 4.513897 6.141293 4.680248 6.475781 41 H 12.960236 5.787042 6.573648 6.163896 5.544900 42 H 11.818282 4.753979 3.635544 2.542193 6.738446 43 H 6.625758 5.158462 4.667460 5.278381 5.935429 44 H 11.123687 6.907357 4.773285 5.187207 7.119066 45 H 4.584178 6.831616 6.000107 7.059235 6.641274 46 H 4.599205 5.581954 4.261014 5.806762 3.945540 47 H 2.674588 8.949795 7.729727 9.069282 8.158031 48 H 2.675619 8.054465 6.494013 8.154223 6.175033 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974362 4.811595 0.000000 39 H 3.131721 4.675445 2.403590 0.000000 40 H 4.990405 6.194781 6.024043 4.948079 0.000000 41 H 4.508952 6.276574 4.742866 2.495743 4.297129 42 H 6.247716 7.042048 4.524317 5.262449 4.303730 43 H 6.831704 5.626771 6.640870 8.315177 9.350490 44 H 7.181757 8.308143 3.714359 4.576926 6.810724 45 H 7.950980 6.659811 7.492084 9.290215 11.199499 46 H 5.617928 5.090135 4.205262 5.936276 9.431949 47 H 9.705036 8.495818 8.823672 10.718791 13.287657 48 H 7.919641 7.341670 6.292765 8.001154 11.855543 41 42 43 44 45 41 H 0.000000 42 H 6.050909 0.000000 43 H 10.459961 7.592922 0.000000 44 H 5.556152 4.165025 9.356904 0.000000 45 H 11.634945 9.349087 2.297761 10.327141 0.000000 46 H 8.420654 7.811928 4.764489 7.317431 4.293871 47 H 13.172280 11.218698 4.718797 11.484629 2.456188 48 H 10.454771 9.996481 6.316754 8.892901 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7626308229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7204867677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000418 -0.000002675 -0.000001719 2 9 0.000000265 -0.000001803 -0.000000381 3 9 -0.000000195 0.000001473 0.000000097 4 8 -0.000000178 0.000001319 0.000000455 5 7 0.000000129 -0.000000647 0.000002314 6 7 0.000000115 -0.000000285 -0.000001277 7 7 -0.000000159 0.000000383 0.000003168 8 7 0.000000104 -0.000000553 0.000004290 9 7 -0.000000196 0.000001674 -0.000000076 10 6 -0.000000017 0.000000163 0.000000060 11 6 0.000000019 -0.000000340 -0.000001471 12 6 0.000000115 -0.000001019 0.000001131 13 6 -0.000000049 0.000000445 0.000000133 14 6 -0.000000151 0.000000921 -0.000002391 15 6 0.000000030 -0.000000965 -0.000001382 16 6 0.000000062 -0.000000490 -0.000000222 17 6 -0.000000254 0.000001784 0.000000270 18 6 0.000000236 -0.000001157 -0.000001138 19 6 -0.000000023 -0.000000174 -0.000000206 20 6 -0.000000284 0.000002138 0.000000323 21 6 0.000000239 -0.000001386 0.000003233 22 6 0.000000288 -0.000002465 -0.000001666 23 6 -0.000000150 0.000001124 0.000000131 24 6 0.000000027 -0.000000590 -0.000001056 25 6 0.000000115 0.000000316 0.000004107 26 6 0.000000122 -0.000001290 -0.000001372 27 6 -0.000000095 0.000000700 -0.000000435 28 6 0.000000106 -0.000000663 -0.000001183 29 6 -0.000000115 0.000001294 -0.000000221 30 6 -0.000000027 0.000000584 -0.000000545 31 6 -0.000000266 0.000001088 -0.000000232 32 1 0.000000127 -0.000001110 -0.000001715 33 1 0.000000168 -0.000001145 0.000001227 34 1 0.000000282 -0.000002006 0.000000777 35 1 -0.000000242 0.000001685 -0.000002110 36 1 -0.000000209 0.000001340 -0.000002429 37 1 -0.000000090 0.000000539 -0.000003451 38 1 -0.000000161 0.000001372 0.000001437 39 1 -0.000000351 0.000002567 0.000000485 40 1 0.000000143 -0.000000980 -0.000000352 41 1 -0.000000424 0.000003186 0.000000519 42 1 0.000000318 -0.000002271 0.000002794 43 1 0.000000414 -0.000003336 -0.000001704 44 1 -0.000000157 0.000001232 0.000004976 45 1 0.000000301 -0.000002288 -0.000001804 46 1 -0.000000185 0.000001291 -0.000000261 47 1 0.000000153 -0.000001285 -0.000001343 48 1 -0.000000317 0.000002306 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004976 RMS 0.000001364 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 0.000000063 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 162 163 211 255 Trust test= 0.00D+00 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00112 0.00208 0.00281 0.00478 0.00528 Eigenvalues --- 0.00649 0.01004 0.01148 0.01404 0.01597 Eigenvalues --- 0.01713 0.01807 0.01881 0.02042 0.02100 Eigenvalues --- 0.02136 0.02151 0.02177 0.02190 0.02198 Eigenvalues --- 0.02211 0.02220 0.02237 0.02261 0.02270 Eigenvalues --- 0.02280 0.02295 0.02314 0.02372 0.02499 Eigenvalues --- 0.02533 0.02753 0.02842 0.03931 0.04371 Eigenvalues --- 0.04977 0.05273 0.05563 0.05620 0.05635 Eigenvalues --- 0.05678 0.05888 0.06516 0.06734 0.07089 Eigenvalues --- 0.07997 0.08261 0.08637 0.09279 0.12434 Eigenvalues --- 0.13164 0.14674 0.15095 0.15432 0.15559 Eigenvalues --- 0.15880 0.15939 0.15991 0.16003 0.16026 Eigenvalues --- 0.16047 0.16056 0.16126 0.16299 0.16560 Eigenvalues --- 0.17429 0.19730 0.20841 0.21458 0.21847 Eigenvalues --- 0.22055 0.22698 0.22743 0.23191 0.23763 Eigenvalues --- 0.24204 0.24420 0.24468 0.24972 0.25143 Eigenvalues --- 0.25207 0.25530 0.25936 0.26613 0.27430 Eigenvalues --- 0.28398 0.29533 0.30309 0.31759 0.32322 Eigenvalues --- 0.32735 0.33707 0.33913 0.34342 0.34532 Eigenvalues --- 0.34676 0.34683 0.34806 0.35038 0.35345 Eigenvalues --- 0.35460 0.35503 0.35551 0.35590 0.35678 Eigenvalues --- 0.35727 0.35840 0.36074 0.36217 0.36821 Eigenvalues --- 0.37370 0.40061 0.41843 0.42177 0.42774 Eigenvalues --- 0.43325 0.43785 0.45077 0.45933 0.46486 Eigenvalues --- 0.46669 0.47321 0.47453 0.47817 0.47914 Eigenvalues --- 0.49374 0.49852 0.50870 0.51139 0.51457 Eigenvalues --- 0.53571 0.53773 0.55075 0.56042 0.62242 Eigenvalues --- 0.65070 0.66609 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.03423062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31728 0.68272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 0.00000 -0.00000 0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 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 0.000014 0.000004 NO Predicted change in Energy=-1.001398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710372 2.595243 2 9 0 -3.549831 -0.978239 1.772328 3 9 0 -6.993189 -0.951983 -1.392024 4 8 0 -0.814881 0.230091 -1.271353 5 7 0 -2.110088 2.017345 0.699233 6 7 0 1.553246 -1.056722 0.251087 7 7 0 -1.842807 2.724432 -0.423192 8 7 0 -3.649900 3.570801 0.627751 9 7 0 8.624527 1.004064 -1.667001 10 6 0 -1.512280 -0.225105 -0.138769 11 6 0 -0.879977 -1.585529 0.283923 12 6 0 -1.358417 0.815098 0.998552 13 6 0 -2.998292 -0.432521 -0.467527 14 6 0 -0.817009 -2.562802 -0.894349 15 6 0 0.486857 -1.414917 0.895931 16 6 0 -3.943198 -0.794312 0.490853 17 6 0 -3.470598 -0.256780 -1.768118 18 6 0 2.655281 -0.988006 1.077171 19 6 0 -5.286951 -0.974737 0.214112 20 6 0 -4.810339 -0.427854 -2.099006 21 6 0 -3.193758 2.528161 1.301892 22 6 0 2.412469 -1.306172 2.384744 23 6 0 -5.696820 -0.783849 -1.096135 24 6 0 3.949627 -0.574732 0.501322 25 6 0 -2.793032 3.643550 -0.419557 26 6 0 5.148108 -0.723126 1.210040 27 6 0 3.983977 -0.018755 -0.783136 28 6 0 6.352220 -0.316802 0.657995 29 6 0 5.183012 0.389037 -1.346144 30 6 0 6.372910 0.242789 -0.624785 31 6 0 7.618183 0.663638 -1.201709 32 1 0 -1.534006 -2.002965 1.054629 33 1 0 -0.303010 1.077054 1.095197 34 1 0 -1.721721 0.427232 1.949158 35 1 0 -0.154824 -2.176451 -1.669810 36 1 0 -1.811706 -2.712816 -1.320762 37 1 0 -0.436263 -3.529575 -0.556752 38 1 0 -1.005256 1.178554 -1.369899 39 1 0 -2.756054 0.014977 -2.535251 40 1 0 -5.984593 -1.252068 0.993859 41 1 0 -5.164904 -0.289037 -3.112965 42 1 0 -3.601825 2.117717 2.214131 43 1 0 3.096823 -1.312826 3.220004 44 1 0 -2.862551 4.390561 -1.196893 45 1 0 5.149720 -1.170931 2.197663 46 1 0 3.056689 0.090713 -1.332888 47 1 0 7.276197 -0.436316 1.212119 48 1 0 5.201977 0.821304 -2.340139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749410 4.676593 0.000000 4 O 4.603202 4.266615 6.291530 0.000000 5 N 5.071079 3.492551 6.085634 2.958893 0.000000 6 N 2.560267 5.325573 8.703582 3.095438 4.803200 7 N 5.961702 4.630768 6.401648 2.828029 1.353237 8 N 7.154729 4.691891 5.976006 4.775382 2.188460 9 N 9.349833 12.805214 15.742134 9.479346 11.038921 10 C 3.851541 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116452 6.370364 2.391568 3.829668 12 C 3.661426 2.935487 6.370878 2.406269 1.449137 13 C 5.012198 2.370433 4.133248 2.419188 2.855184 14 C 3.922257 4.134044 6.402157 2.818225 5.018895 15 C 1.745966 4.153747 7.835824 3.016238 4.308507 16 C 5.231400 1.353050 3.587831 3.733784 3.362905 17 C 6.247535 3.614075 3.610181 2.745296 3.620836 18 C 2.535068 6.243937 9.959478 4.363640 5.646567 19 C 6.538399 2.333588 2.343382 4.863911 4.390940 20 C 7.394974 4.108410 2.353587 4.132987 4.593528 21 C 5.937439 3.555691 5.814143 4.190676 1.341071 22 C 1.716224 6.002634 10.141786 5.113017 5.860054 23 C 7.493169 3.588235 1.340296 4.989198 4.892308 24 C 3.982660 7.617095 11.111809 5.146907 6.593798 25 C 7.096641 5.170883 6.301265 4.036129 2.088695 26 C 4.708263 8.719828 12.419106 6.528643 7.775122 27 C 4.968185 8.013068 11.033577 4.830043 6.593994 28 C 6.082093 9.986484 13.516878 7.442366 8.778417 29 C 6.286814 9.373198 12.249910 6.000465 7.747533 30 C 6.761083 10.280946 13.441307 7.216824 8.767174 31 C 8.192487 11.673269 14.701655 8.444489 10.004268 32 H 2.777002 2.372490 6.073990 3.303615 4.076895 33 H 3.338461 3.901869 7.420361 2.565135 2.075203 34 H 3.336927 2.312705 6.391722 3.351554 2.059514 35 H 4.386445 4.980974 6.952677 2.527032 5.198399 36 H 4.789849 3.949309 5.472968 3.107540 5.152070 37 H 3.830209 4.650616 7.094712 3.845659 5.928533 38 H 5.213138 4.582598 6.355708 0.972386 2.491091 39 H 6.453401 4.491303 4.493918 2.326342 3.858580 40 H 6.945150 2.570810 2.607633 5.835572 5.078154 41 H 8.347630 5.191295 2.596876 4.752234 5.402236 42 H 5.814322 3.127753 5.824840 4.845491 2.128442 43 H 2.453391 6.810707 11.099971 6.152586 6.675047 44 H 8.044193 6.173544 6.755962 4.637673 3.129481 45 H 4.442693 8.712074 12.664282 7.040839 8.069400 46 H 4.894768 7.377746 10.103997 3.874567 5.876820 47 H 6.784172 10.854050 14.514229 8.489834 9.715238 48 H 7.107572 9.835898 12.359836 6.139578 8.008408 6 7 8 9 10 6 N 0.000000 7 N 5.126885 0.000000 8 N 6.973419 2.255306 0.000000 9 N 7.611105 10.680440 12.748160 0.000000 10 C 3.200160 2.981596 4.423333 10.324786 0.000000 11 C 2.490239 4.472451 5.863313 10.042295 1.558599 12 C 3.541213 2.429310 3.603095 10.334411 1.548933 13 C 4.650003 3.362062 4.201287 11.772529 1.536012 14 C 3.032888 5.406394 6.925544 10.122358 2.553259 15 C 1.296654 4.929669 6.483986 8.868019 2.546136 16 C 5.507925 4.198653 4.377098 12.877818 2.574836 17 C 5.473217 3.653239 4.519150 12.161085 2.547703 18 C 1.378992 6.022133 7.793588 6.865182 4.407845 19 C 6.840788 5.094324 4.849015 14.176863 3.864532 20 C 6.812754 4.642360 4.977054 13.517863 3.841982 21 C 6.040663 2.199888 1.322737 12.280434 3.533178 22 C 2.313651 6.499050 7.976479 7.768108 4.789622 23 C 7.379222 5.254931 5.111227 14.443804 4.328870 24 C 2.457148 6.729896 8.657612 5.389704 5.510389 25 C 6.436804 1.322012 1.355127 11.784891 4.084808 26 C 3.735493 7.964044 9.807233 4.831774 6.813816 27 C 2.838212 6.450275 8.552871 4.833434 5.537746 28 C 4.872700 8.807755 10.731113 3.509084 7.905290 29 C 4.220967 7.461102 9.593759 3.510731 6.830949 30 C 5.068042 8.584707 10.634907 2.595290 7.913998 31 C 6.469445 9.714078 11.779993 1.159790 9.234992 32 H 3.327488 4.962620 5.977132 10.938249 2.141368 33 H 2.951475 2.718517 4.199876 9.345372 2.163476 34 H 3.976301 3.304518 3.917400 10.975162 2.197464 35 H 2.803773 5.331229 7.108112 9.337703 2.827459 36 H 4.066480 5.510922 6.830776 11.083774 2.770463 37 H 3.275020 6.411615 7.883264 10.192372 3.500292 38 H 3.764304 1.996869 4.087493 9.635945 1.934686 39 H 5.242355 3.554710 4.842255 11.456429 2.710671 40 H 7.576865 5.913964 5.370744 15.019876 4.726423 41 H 7.552464 5.229934 5.584491 13.925204 4.710794 42 H 6.364381 3.227649 2.151829 12.875833 3.923156 43 H 3.355992 7.346583 8.722837 7.733453 5.805888 44 H 7.160224 2.101066 2.149709 11.985088 4.924148 45 H 4.091067 8.422481 10.118398 5.633872 7.122904 46 H 2.466967 5.636407 7.805989 5.652138 4.732984 47 H 5.836151 9.788810 11.652385 3.490275 8.894203 48 H 4.853316 7.544903 9.732617 3.492902 7.142986 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078680 0.000000 15 C 1.507282 2.896296 3.869158 2.494556 0.000000 16 C 3.170515 3.086916 1.393641 3.849597 4.491618 17 C 3.561989 3.642072 1.394810 3.622533 4.909164 18 C 3.672102 4.400811 5.887066 4.292281 2.217468 19 C 4.449647 4.387737 2.448794 4.871449 5.830566 20 C 4.739863 4.801620 2.438290 4.685711 6.164757 21 C 4.828280 2.528849 3.454661 6.032438 5.409214 22 C 3.915571 4.543225 6.178596 4.770859 2.436467 23 C 5.074369 5.076030 2.792961 5.197879 6.527207 24 C 4.939033 5.509464 7.016585 5.349873 3.585025 25 C 5.612302 3.474089 4.081517 6.530612 6.170597 26 C 6.159484 6.689225 8.322410 6.587525 4.722764 27 C 5.220292 5.693057 7.001635 5.434520 4.122909 28 C 7.352162 7.800712 9.418719 7.671515 5.972014 29 C 6.581479 6.961998 8.269259 6.702068 5.507723 30 C 7.534778 7.920617 9.396819 7.722625 6.301284 31 C 8.915413 9.243562 10.698137 9.036418 7.718568 32 H 1.093615 2.824085 2.631994 2.150818 2.110657 33 H 2.842606 1.091717 3.462003 4.179838 2.621739 34 H 2.744585 1.089074 2.865166 4.224256 3.062779 35 H 2.166127 4.185470 3.545714 1.090457 2.752220 36 H 2.171153 4.246276 2.708457 1.092591 3.446979 37 H 2.164008 4.705902 4.020410 1.092515 2.726576 38 H 3.223504 2.422061 2.716989 3.776153 3.753195 39 H 3.745534 3.883471 2.129417 3.619033 4.932959 40 H 5.164524 5.067021 3.424223 5.655729 6.474239 41 H 5.619638 5.710781 3.422446 5.384835 7.020061 42 H 4.984796 2.864844 3.749568 6.270973 5.561877 43 H 4.950746 5.414063 7.177970 5.814501 3.496235 44 H 6.468158 4.457167 4.879807 7.254312 7.021540 45 H 6.339680 6.909271 8.604568 6.862922 4.847301 46 H 4.573971 5.045147 6.138845 4.715824 3.720026 47 H 8.288873 8.727440 10.410876 8.628970 6.866787 48 H 7.047603 7.361091 8.504302 7.054833 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793877 0.000000 19 C 1.383767 2.782775 7.988999 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501181 4.154214 6.828264 4.223152 4.787219 22 C 6.651566 7.277222 1.367455 8.006407 8.546602 23 C 2.365128 2.384413 8.632643 1.386066 1.385038 24 C 7.895886 7.766028 1.475713 9.249695 9.138943 25 C 4.674008 4.182139 7.305862 5.286752 4.844214 26 C 9.119986 9.130662 2.510379 10.485497 10.497982 27 C 8.066266 7.523133 2.483067 9.373287 8.901621 28 C 10.307841 10.118171 3.780685 11.666200 11.498526 29 C 9.384166 8.687928 3.762728 10.673069 10.054907 30 C 10.427958 9.922269 4.269927 11.753233 11.299918 31 C 11.775225 11.141322 5.705403 13.085538 12.508583 32 H 2.753705 3.842845 4.310542 3.980995 4.812562 33 H 4.137416 4.473399 3.607809 5.461302 5.725705 34 H 2.924685 4.164683 4.682030 4.205564 5.163174 35 H 4.574992 3.832644 4.105484 5.597500 4.991555 36 H 3.392029 2.997359 5.355280 4.177808 3.849482 37 H 4.569216 4.624476 4.322837 5.536299 5.579584 38 H 3.998263 2.880395 4.907307 5.047640 4.194139 39 H 3.349861 1.083013 6.583170 3.865744 2.146275 40 H 2.151708 3.865137 8.644310 1.082415 3.409401 41 H 3.838668 2.163406 8.899499 3.399194 1.083096 42 H 3.400902 4.638294 7.077398 4.050062 5.152048 43 H 7.568291 8.314302 2.211831 8.912764 9.570698 44 H 5.558705 4.721631 8.034104 6.054343 5.274923 45 H 9.259385 9.532732 2.740655 10.625304 10.872732 46 H 7.287504 6.551003 2.670796 8.552469 7.921235 47 H 11.248254 11.153817 4.655688 12.614222 12.531878 48 H 9.708706 8.758026 4.630040 10.943837 10.092819 21 22 23 24 25 21 C 0.000000 22 C 6.877823 0.000000 23 C 4.794295 8.840243 0.000000 24 C 7.829227 2.538728 9.780058 0.000000 25 C 2.089991 7.711101 5.337753 8.006582 0.000000 26 C 8.953549 3.033743 11.087587 1.400235 9.207885 27 C 7.896455 3.763316 9.716026 1.400044 7.711842 28 C 9.981689 4.413860 12.185010 2.421472 10.024028 29 C 9.042025 4.946631 10.945725 2.421408 8.664161 30 C 10.022781 5.209764 12.122480 2.794416 9.778639 31 C 11.253557 6.621349 13.393867 4.229915 10.857488 32 H 4.831875 4.222486 4.841596 5.693525 5.970051 33 H 3.241120 3.836212 6.112126 4.600653 3.883502 34 H 2.645704 4.503992 5.151887 5.938379 4.135604 35 H 6.340308 4.877273 5.743010 4.911806 6.511197 36 H 6.021313 5.792502 4.343441 6.409708 6.494502 37 H 6.910463 4.659527 5.958473 5.393204 7.551616 38 H 3.708025 5.652614 5.092813 5.579098 3.189906 39 H 4.607748 7.257094 3.370056 7.384761 4.200485 40 H 4.708903 8.511647 2.161045 9.969458 6.012560 41 H 5.595800 9.416790 2.143682 9.809147 5.324046 42 H 1.080353 6.922705 4.875034 8.198013 3.149385 43 H 7.616019 1.079835 9.810048 2.943346 8.514838 44 H 3.134033 8.550247 5.900657 8.599060 1.080329 45 H 9.170568 2.746968 11.342238 2.161771 9.649683 46 H 7.207725 4.023319 8.800274 2.145806 6.904785 47 H 10.881918 5.078144 13.181349 3.404476 10.986220 48 H 9.309464 5.884899 11.086380 3.404585 8.693324 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145128 8.074220 7.523543 8.389467 33 H 5.741823 4.806994 6.813668 6.044001 6.944224 34 H 7.004582 6.341870 8.210311 7.650869 8.496014 35 H 6.206994 4.750949 7.156717 5.931187 7.039610 36 H 7.668301 6.413809 8.735334 7.651680 8.729715 37 H 6.494837 5.649391 7.607958 6.896006 7.784613 38 H 6.938037 5.164328 7.776946 6.238474 7.474502 39 H 8.777687 6.964127 9.657513 8.036334 9.329510 40 H 11.147356 10.200547 12.376772 11.527542 12.552390 41 H 11.190845 9.444743 12.118789 10.519543 11.815034 42 H 9.254183 8.431637 10.364914 9.635208 10.538981 43 H 2.931803 4.299627 4.260699 5.300775 5.285365 44 H 9.803764 8.154031 10.512464 8.986966 10.140269 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257845 3.317155 0.000000 34 H 9.859902 2.596397 1.778836 0.000000 35 H 8.288840 3.058563 4.272297 4.725596 0.000000 36 H 10.016857 2.494692 4.740900 4.534355 1.776170 37 H 9.103467 2.476313 4.895684 4.856779 1.774556 38 H 8.640436 4.034845 2.565180 3.477635 3.474081 39 H 10.479690 4.295665 4.508391 4.620576 3.509664 40 H 13.911361 4.513897 6.141291 4.680248 6.475787 41 H 12.960239 5.787038 6.573648 6.163898 5.544901 42 H 11.818244 4.753982 3.635543 2.542192 6.738449 43 H 6.625756 5.158461 4.667462 5.278373 5.935431 44 H 11.123659 6.907356 4.773286 5.187207 7.119065 45 H 4.584178 6.831618 6.000095 7.059220 6.641281 46 H 4.599205 5.581954 4.260991 5.806744 3.945550 47 H 2.674588 8.949797 7.729705 9.069259 8.158042 48 H 2.675619 8.054465 6.493984 8.154199 6.175046 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974359 4.811594 0.000000 39 H 3.131714 4.675440 2.403591 0.000000 40 H 4.990414 6.194788 6.024041 4.948079 0.000000 41 H 4.508949 6.276571 4.742866 2.495743 4.297129 42 H 6.247723 7.042051 4.524320 5.262459 4.303731 43 H 6.831704 5.626772 6.640876 8.315179 9.350483 44 H 7.181753 8.308141 3.714360 4.576929 6.810712 45 H 7.950986 6.659821 7.492083 9.290217 11.199494 46 H 5.617935 5.090146 4.205254 5.936278 9.431945 47 H 9.705046 8.495834 8.823666 10.718792 13.287650 48 H 7.919651 7.341687 6.292752 8.001155 11.855537 41 42 43 44 45 41 H 0.000000 42 H 6.050920 0.000000 43 H 10.459960 7.592911 0.000000 44 H 5.556150 4.165025 9.356909 0.000000 45 H 11.634946 9.349065 2.297760 10.327135 0.000000 46 H 8.420657 7.811907 4.764489 7.317417 4.293870 47 H 13.172282 11.218666 4.718796 11.484611 2.456188 48 H 10.454775 9.996449 6.316753 8.892875 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833304 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7631714257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7210273627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2570 2156. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000291 -0.000002647 -0.000001777 2 9 0.000000218 -0.000001834 -0.000000458 3 9 -0.000000169 0.000001401 0.000000085 4 8 -0.000000133 0.000001226 0.000000451 5 7 0.000000145 -0.000000862 0.000002552 6 7 -0.000000006 -0.000000349 -0.000001172 7 7 0.000000122 0.000000506 0.000003201 8 7 0.000000061 -0.000000744 0.000004174 9 7 -0.000000248 0.000001513 -0.000000093 10 6 -0.000000012 0.000000126 0.000000086 11 6 0.000000033 -0.000000310 -0.000001348 12 6 0.000000174 -0.000001029 0.000001107 13 6 -0.000000095 0.000000509 0.000000003 14 6 -0.000000116 0.000000866 -0.000002445 15 6 0.000000177 -0.000000899 -0.000001436 16 6 0.000000040 -0.000000503 -0.000000103 17 6 -0.000000248 0.000001845 0.000000351 18 6 0.000000046 -0.000001127 -0.000001412 19 6 0.000000133 -0.000000266 -0.000000107 20 6 -0.000000301 0.000002179 0.000000337 21 6 0.000000167 -0.000001295 0.000002982 22 6 0.000000347 -0.000002477 -0.000001488 23 6 -0.000000195 0.000001154 0.000000004 24 6 0.000000089 -0.000000521 -0.000001020 25 6 -0.000000161 0.000000560 0.000004313 26 6 0.000000213 -0.000001270 -0.000001317 27 6 -0.000000124 0.000000782 -0.000000540 28 6 0.000000063 -0.000000852 -0.000000946 29 6 -0.000000303 0.000001301 -0.000000259 30 6 -0.000000136 0.000000544 -0.000000570 31 6 0.000000023 0.000001270 -0.000000356 32 1 0.000000142 -0.000001070 -0.000001761 33 1 0.000000156 -0.000001140 0.000001253 34 1 0.000000276 -0.000002020 0.000000763 35 1 -0.000000237 0.000001690 -0.000002112 36 1 -0.000000176 0.000001338 -0.000002418 37 1 -0.000000106 0.000000564 -0.000003447 38 1 -0.000000195 0.000001390 0.000001443 39 1 -0.000000351 0.000002624 0.000000511 40 1 0.000000122 -0.000001041 -0.000000361 41 1 -0.000000442 0.000003210 0.000000512 42 1 0.000000319 -0.000002266 0.000002699 43 1 0.000000464 -0.000003331 -0.000001647 44 1 -0.000000099 0.000001214 0.000004991 45 1 0.000000303 -0.000002284 -0.000001823 46 1 -0.000000163 0.000001330 -0.000000214 47 1 0.000000197 -0.000001330 -0.000001368 48 1 -0.000000308 0.000002325 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004991 RMS 0.000001368 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 0.000000101 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 162 163 211 256 DE= -5.46D-12 DEPred=-1.00D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00104 0.00211 0.00287 0.00478 0.00562 Eigenvalues --- 0.00712 0.01000 0.01172 0.01540 0.01705 Eigenvalues --- 0.01802 0.01876 0.01897 0.02076 0.02100 Eigenvalues --- 0.02142 0.02152 0.02181 0.02195 0.02198 Eigenvalues --- 0.02216 0.02222 0.02238 0.02262 0.02276 Eigenvalues --- 0.02282 0.02315 0.02340 0.02460 0.02503 Eigenvalues --- 0.02542 0.02796 0.03149 0.03916 0.04382 Eigenvalues --- 0.05026 0.05286 0.05562 0.05625 0.05631 Eigenvalues --- 0.05678 0.05901 0.06564 0.06891 0.07141 Eigenvalues --- 0.08097 0.08261 0.08609 0.09278 0.12499 Eigenvalues --- 0.13249 0.14735 0.15135 0.15490 0.15606 Eigenvalues --- 0.15892 0.15957 0.15992 0.16004 0.16026 Eigenvalues --- 0.16050 0.16054 0.16138 0.16397 0.16578 Eigenvalues --- 0.17614 0.19738 0.21178 0.21531 0.21856 Eigenvalues --- 0.22294 0.22734 0.22871 0.23222 0.23787 Eigenvalues --- 0.24191 0.24427 0.24547 0.24980 0.25141 Eigenvalues --- 0.25228 0.25527 0.25935 0.26776 0.27412 Eigenvalues --- 0.28478 0.29478 0.30335 0.31796 0.32282 Eigenvalues --- 0.32730 0.33718 0.34005 0.34362 0.34533 Eigenvalues --- 0.34617 0.34699 0.34846 0.34981 0.35346 Eigenvalues --- 0.35448 0.35504 0.35557 0.35595 0.35682 Eigenvalues --- 0.35725 0.35854 0.36065 0.36236 0.36757 Eigenvalues --- 0.37387 0.40036 0.41805 0.42166 0.42775 Eigenvalues --- 0.43353 0.43754 0.45052 0.45983 0.46511 Eigenvalues --- 0.46649 0.47319 0.47446 0.47847 0.47910 Eigenvalues --- 0.49426 0.49883 0.50950 0.51221 0.51425 Eigenvalues --- 0.53578 0.53915 0.55088 0.56004 0.62259 Eigenvalues --- 0.64981 0.66836 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.52882563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04484452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 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2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 0.00000 0.00000 0.00000 2.08373 A65 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 0.00000 0.00000 0.00000 2.00346 A67 2.12352 -0.00000 0.00000 -0.00000 -0.00000 2.12352 A68 2.15618 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 -0.00000 0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 -0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 0.00000 0.00000 0.00001 0.00001 3.12241 D5 -2.83763 -0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36227 0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 -0.00001 -0.00001 -1.03001 D11 1.05495 -0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11939 -0.00000 0.00000 -0.00001 -0.00001 3.11938 D13 1.96928 -0.00000 0.00000 -0.00001 -0.00001 1.96927 D14 -2.22895 -0.00000 0.00000 -0.00000 -0.00000 -2.22895 D15 -0.16451 -0.00000 0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 -0.00000 -0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D18 -3.02801 0.00000 0.00000 -0.00000 -0.00000 -3.02801 D19 0.11924 -0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00001 -0.00001 -3.12656 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 -0.00000 -0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 -0.00000 -0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D30 -0.91327 -0.00000 0.00000 -0.00001 -0.00001 -0.91328 D31 1.25626 -0.00000 0.00000 -0.00002 -0.00002 1.25624 D32 -2.98095 -0.00000 0.00000 -0.00002 -0.00002 -2.98097 D33 -2.98383 -0.00000 0.00000 -0.00001 -0.00001 -2.98384 D34 -0.81430 -0.00000 0.00000 -0.00001 -0.00001 -0.81431 D35 1.23168 -0.00000 0.00000 -0.00001 -0.00001 1.23167 D36 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D37 -2.93106 -0.00000 0.00000 -0.00001 -0.00001 -2.93107 D38 -0.88508 -0.00000 0.00000 -0.00001 -0.00001 -0.88509 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 0.00000 0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 -0.00000 0.00000 -0.00000 -0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00001 -0.00001 -3.06491 D49 0.07177 -0.00000 0.00000 -0.00001 -0.00001 0.07176 D50 1.15601 -0.00000 0.00000 -0.00001 -0.00001 1.15600 D51 -1.99051 -0.00000 0.00000 -0.00001 -0.00001 -1.99051 D52 -0.96256 -0.00000 0.00000 -0.00001 -0.00001 -0.96256 D53 2.17412 -0.00000 0.00000 -0.00001 -0.00001 2.17411 D54 1.11830 0.00000 0.00000 -0.00000 -0.00000 1.11830 D55 -0.98359 0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07046 -0.00000 0.00000 0.00000 0.00000 -1.07046 D58 3.11083 -0.00000 0.00000 0.00000 0.00000 3.11083 D59 1.02213 -0.00000 0.00000 0.00000 0.00000 1.02213 D60 -3.12345 -0.00000 0.00000 0.00000 0.00000 -3.12345 D61 1.05784 -0.00000 0.00000 0.00000 0.00000 1.05785 D62 -1.03086 -0.00000 0.00000 0.00000 0.00000 -1.03086 D63 1.93026 -0.00000 0.00000 -0.00006 -0.00006 1.93020 D64 -1.21956 -0.00000 0.00000 -0.00006 -0.00006 -1.21962 D65 -2.17296 -0.00000 0.00000 -0.00006 -0.00006 -2.17302 D66 0.96041 -0.00000 0.00000 -0.00006 -0.00006 0.96035 D67 -0.10465 -0.00000 0.00000 -0.00006 -0.00006 -0.10471 D68 3.02871 -0.00000 0.00000 -0.00006 -0.00006 3.02866 D69 -0.00295 0.00000 0.00000 -0.00000 -0.00000 -0.00295 D70 3.13221 0.00000 0.00000 0.00000 0.00000 3.13222 D71 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D72 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D73 -3.13425 -0.00000 0.00000 0.00000 0.00000 -3.13425 D74 0.01504 -0.00000 0.00000 0.00000 0.00000 0.01504 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13117 -0.00000 0.00000 0.00000 0.00000 -3.13117 D77 3.13832 0.00000 0.00000 -0.00000 -0.00000 3.13832 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D81 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13439 D84 -0.00720 0.00000 0.00000 -0.00000 -0.00000 -0.00720 D85 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00001 -0.00001 -3.12307 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13054 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92870 0.00000 0.00000 -0.00008 -0.00008 -2.92878 D90 0.21461 -0.00000 0.00000 -0.00009 -0.00009 0.21452 D91 0.22799 -0.00000 0.00000 -0.00009 -0.00009 0.22790 D92 -2.91189 -0.00000 0.00000 -0.00010 -0.00010 -2.91199 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00001 -0.00001 -3.13020 D102 0.02508 -0.00000 0.00000 -0.00001 -0.00001 0.02507 D103 0.00969 -0.00000 0.00000 -0.00001 -0.00001 0.00969 D104 -3.11822 0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 0.00001 0.00001 3.13222 D106 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12301 D112 -0.01181 -0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000591 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-6.688494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710267 2.595259 2 9 0 -3.549854 -0.978310 1.772296 3 9 0 -6.993162 -0.952032 -1.392109 4 8 0 -0.814879 0.230168 -1.271306 5 7 0 -2.110156 2.017344 0.699305 6 7 0 1.553262 -1.056695 0.251088 7 7 0 -1.842867 2.724472 -0.423094 8 7 0 -3.650000 3.570771 0.627836 9 7 0 8.624581 1.003863 -1.667089 10 6 0 -1.512289 -0.225072 -0.138746 11 6 0 -0.879962 -1.585493 0.283920 12 6 0 -1.358467 0.815105 0.998604 13 6 0 -2.998291 -0.432509 -0.467534 14 6 0 -0.816968 -2.562740 -0.894372 15 6 0 0.486868 -1.414865 0.895935 16 6 0 -3.943204 -0.794351 0.490821 17 6 0 -3.470581 -0.256737 -1.768127 18 6 0 2.655293 -0.987957 1.077175 19 6 0 -5.286948 -0.974797 0.214053 20 6 0 -4.810313 -0.427829 -2.099041 21 6 0 -3.193850 2.528120 1.301955 22 6 0 2.412470 -1.306079 2.384757 23 6 0 -5.696801 -0.783876 -1.096195 24 6 0 3.949647 -0.574723 0.501314 25 6 0 -2.793111 3.643569 -0.419450 26 6 0 5.148112 -0.723014 1.210081 27 6 0 3.984021 -0.018897 -0.783209 28 6 0 6.352233 -0.316741 0.658017 29 6 0 5.183065 0.388843 -1.346235 30 6 0 6.372948 0.242695 -0.624831 31 6 0 7.618230 0.663485 -1.201778 32 1 0 -1.533985 -2.002957 1.054615 33 1 0 -0.303067 1.077080 1.095277 34 1 0 -1.721779 0.427206 1.949194 35 1 0 -0.154786 -2.176359 -1.669822 36 1 0 -1.811659 -2.712764 -1.320793 37 1 0 -0.436204 -3.529511 -0.556792 38 1 0 -1.005275 1.178629 -1.369832 39 1 0 -2.756031 0.015059 -2.535240 40 1 0 -5.984597 -1.252169 0.993779 41 1 0 -5.164865 -0.288988 -3.113001 42 1 0 -3.601927 2.117641 2.214174 43 1 0 3.096819 -1.312717 3.220021 44 1 0 -2.862628 4.390602 -1.196766 45 1 0 5.149708 -1.170696 2.197759 46 1 0 3.056746 0.090495 -1.332997 47 1 0 7.276197 -0.436177 1.212178 48 1 0 5.202049 0.820991 -2.340282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749417 4.676593 0.000000 4 O 4.603163 4.266617 6.291532 0.000000 5 N 5.071018 3.492561 6.085635 2.958893 0.000000 6 N 2.560267 5.325599 8.703586 3.095447 4.803254 7 N 5.961637 4.630781 6.401657 2.828033 1.353237 8 N 7.154671 4.691904 5.976006 4.775383 2.188461 9 N 9.349838 12.805282 15.742142 9.479381 11.039092 10 C 3.851513 2.893289 5.669158 1.405815 2.467429 11 C 2.835543 3.116449 6.370366 2.391566 3.829668 12 C 3.661370 2.935492 6.370877 2.406269 1.449137 13 C 5.012186 2.370434 4.133248 2.419190 2.855184 14 C 3.922283 4.134029 6.402148 2.818230 5.018895 15 C 1.745966 4.153758 7.835828 3.016225 4.308510 16 C 5.231399 1.353049 3.587831 3.733785 3.362910 17 C 6.247524 3.614076 3.610180 2.745298 3.620831 18 C 2.535069 6.243967 9.959484 4.363632 5.646603 19 C 6.538404 2.333588 2.343382 4.863912 4.390944 20 C 7.394972 4.108410 2.353587 4.132989 4.593524 21 C 5.937385 3.555701 5.814138 4.190675 1.341071 22 C 1.716224 6.002654 10.141794 5.112987 5.860038 23 C 7.493173 3.588235 1.340296 4.989200 4.892308 24 C 3.982661 7.617137 11.111817 5.146915 6.593878 25 C 7.096576 5.170897 6.301273 4.036132 2.088695 26 C 4.708262 8.719855 12.419114 6.528637 7.775148 27 C 4.968191 8.013136 11.033588 4.830085 6.594174 28 C 6.082094 9.986522 13.516885 7.442371 8.778479 29 C 6.286820 9.373271 12.249920 6.000510 7.747731 30 C 6.761087 10.281005 13.441316 7.216851 8.767313 31 C 8.192491 11.673333 14.701663 8.444521 10.004427 32 H 2.777011 2.372487 6.074003 3.303615 4.076891 33 H 3.338383 3.901873 7.420361 2.565136 2.075202 34 H 3.336882 2.312710 6.391719 3.351554 2.059514 35 H 4.386464 4.980961 6.952660 2.527036 5.198402 36 H 4.789872 3.949284 5.472955 3.107551 5.152070 37 H 3.830256 4.650601 7.094706 3.845662 5.928533 38 H 5.213089 4.582601 6.355707 0.972386 2.491091 39 H 6.453385 4.491303 4.493917 2.326344 3.858573 40 H 6.945162 2.570810 2.607632 5.835574 5.078162 41 H 8.347628 5.191295 2.596876 4.752236 5.402230 42 H 5.814277 3.127760 5.824830 4.845489 2.128443 43 H 2.453390 6.810727 11.099980 6.152552 6.675022 44 H 8.044126 6.173559 6.755976 4.637677 3.129481 45 H 4.442691 8.712084 12.664290 7.040819 8.069361 46 H 4.894776 7.377828 10.104010 3.874635 5.877064 47 H 6.784172 10.854079 14.514236 8.489831 9.715269 48 H 7.107579 9.835984 12.359847 6.139642 8.008664 6 7 8 9 10 6 N 0.000000 7 N 5.126932 0.000000 8 N 6.973473 2.255307 0.000000 9 N 7.611101 10.680612 12.748374 0.000000 10 C 3.200183 2.981600 4.423334 10.324836 0.000000 11 C 2.490238 4.472454 5.863314 10.042288 1.558599 12 C 3.541268 2.429310 3.603095 10.334544 1.548934 13 C 4.650017 3.362069 4.201287 11.772564 1.536012 14 C 3.032860 5.406401 6.925543 10.122282 2.553259 15 C 1.296654 4.929666 6.483990 8.868017 2.546135 16 C 5.507943 4.198663 4.377104 12.877864 2.574837 17 C 5.473222 3.653241 4.519142 12.161096 2.547703 18 C 1.378991 6.022157 7.793628 6.865183 4.407856 19 C 6.840801 5.094334 4.849021 14.176898 3.864532 20 C 6.812757 4.642364 4.977046 13.517866 3.841982 21 C 6.040719 2.199887 1.322737 12.280631 3.533176 22 C 2.313650 6.499019 7.976465 7.768115 4.789612 23 C 7.379229 5.254939 5.111226 14.443820 4.328870 24 C 2.457147 6.729964 8.657700 5.389705 5.510415 25 C 6.436851 1.322013 1.355127 11.785089 4.084811 26 C 3.735500 7.964057 9.807262 4.831774 6.813826 27 C 2.838201 6.450456 8.553073 4.833433 5.537804 28 C 4.872704 8.807805 10.731185 3.509085 7.905311 29 C 4.220958 7.461305 9.593991 3.510731 6.831009 30 C 5.068039 8.584842 10.635072 2.595290 7.914041 31 C 6.469442 9.714235 11.780188 1.159791 9.235039 32 H 3.327486 4.962622 5.977132 10.938241 2.141369 33 H 2.951543 2.718516 4.199877 9.345529 2.163477 34 H 3.976358 3.304518 3.917400 10.975300 2.197464 35 H 2.803742 5.331237 7.108112 9.337618 2.827460 36 H 4.066457 5.510932 6.830774 11.083698 2.770464 37 H 3.274976 6.411620 7.883263 10.192256 3.500292 38 H 3.764327 1.996873 4.087493 9.636028 1.934686 39 H 5.242355 3.554708 4.842244 11.456429 2.710672 40 H 7.576881 5.913977 5.370755 15.019920 4.726424 41 H 7.552463 5.229935 5.584480 13.925191 4.710795 42 H 6.364440 3.227649 2.151829 12.876032 3.923153 43 H 3.355992 7.346542 8.722813 7.733469 5.805874 44 H 7.160266 2.101065 2.149709 11.985291 4.924151 45 H 4.091082 8.422428 10.118351 5.633871 7.122897 46 H 2.466948 5.636662 7.806257 5.652136 4.733064 47 H 5.836157 9.788827 11.652420 3.490277 8.894215 48 H 4.853303 7.545176 9.732923 3.492901 7.143062 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526138 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896302 3.869161 2.494555 0.000000 16 C 3.170515 3.086918 1.393641 3.849586 4.491625 17 C 3.561993 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400849 5.887076 4.292264 2.217468 19 C 4.449647 4.387737 2.448793 4.871437 5.830573 20 C 4.739868 4.801618 2.438290 4.685710 6.164759 21 C 4.828279 2.528848 3.454657 6.032435 5.409220 22 C 3.915571 4.543215 6.178594 4.770865 2.436467 23 C 5.074372 5.076029 2.792961 5.197871 6.527212 24 C 4.939032 5.509536 7.016604 5.349838 3.585025 25 C 5.612304 3.474089 4.081522 6.530617 6.170596 26 C 6.159491 6.689253 8.322420 6.587526 4.722769 27 C 5.220280 5.693206 7.001672 5.434426 4.122904 28 C 7.352164 7.800767 9.418735 7.671497 5.972017 29 C 6.581467 6.962155 8.269300 6.701971 5.507718 30 C 7.534773 7.920730 9.396849 7.722565 6.301284 31 C 8.915406 9.243687 10.698170 9.036348 7.718567 32 H 1.093615 2.824078 2.632003 2.150819 2.110658 33 H 2.842605 1.091717 3.462004 4.179842 2.621741 34 H 2.744586 1.089074 2.865164 4.224255 3.062793 35 H 2.166128 4.185475 3.545706 1.090457 2.752218 36 H 2.171153 4.246275 2.708452 1.092590 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223502 2.422062 2.716988 3.776157 3.753186 39 H 3.745540 3.883468 2.129417 3.619042 4.932955 40 H 5.164524 5.067024 3.424223 5.655714 6.474249 41 H 5.619643 5.710778 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749560 6.270967 5.561888 43 H 4.950746 5.414046 7.177966 5.814509 3.496235 44 H 6.468161 4.457167 4.879814 7.254318 7.021537 45 H 6.339696 6.909248 8.604568 6.862964 4.847313 46 H 4.573951 5.045347 6.138895 4.715687 3.720017 47 H 8.288880 8.727471 10.410887 8.628971 6.866792 48 H 7.047585 7.361288 8.504353 7.054704 6.140447 16 17 18 19 20 16 C 0.000000 17 C 2.369652 0.000000 18 C 6.627327 6.793876 0.000000 19 C 1.383766 2.782775 7.989014 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501183 4.154204 6.828308 4.223153 4.787208 22 C 6.651576 7.277215 1.367456 8.006420 8.546600 23 C 2.365129 2.384413 8.632651 1.386066 1.385038 24 C 7.895913 7.766032 1.475714 9.249717 9.138945 25 C 4.674018 4.182138 7.305890 5.286763 4.844215 26 C 9.120004 9.130663 2.510380 10.485512 10.497984 27 C 8.066312 7.523146 2.483068 9.373322 8.901627 28 C 10.307866 10.118174 3.780687 11.666220 11.498528 29 C 9.384216 8.687943 3.762729 10.673106 10.054913 30 C 10.427998 9.922279 4.269929 11.753263 11.299921 31 C 11.775269 11.141332 5.705404 13.085571 12.508586 32 H 2.753712 3.842858 4.310543 3.981004 4.812577 33 H 4.137418 4.473398 3.607852 5.461303 5.725704 34 H 2.924685 4.164680 4.682079 4.205563 5.163171 35 H 4.574980 3.832637 4.105464 5.597484 4.991545 36 H 3.392011 2.997365 5.355266 4.177788 3.849483 37 H 4.569206 4.624481 4.322812 5.536288 5.579587 38 H 3.998264 2.880390 4.907310 5.047640 4.194135 39 H 3.349862 1.083013 6.583162 3.865743 2.146274 40 H 2.151708 3.865137 8.644331 1.082415 3.409401 41 H 3.838669 2.163406 8.899494 3.399194 1.083096 42 H 3.400899 4.638280 7.077451 4.050056 5.152033 43 H 7.568300 8.314292 2.211833 8.912777 9.570694 44 H 5.558717 4.721633 8.034125 6.054358 5.274927 45 H 9.259391 9.532730 2.740658 10.625312 10.872735 46 H 7.287563 6.551023 2.670796 8.552511 7.921244 47 H 11.248272 11.153818 4.655690 12.614238 12.531878 48 H 9.708766 8.758046 4.630041 10.943882 10.092826 21 22 23 24 25 21 C 0.000000 22 C 6.877817 0.000000 23 C 4.794289 8.840250 0.000000 24 C 7.829317 2.538730 9.780068 0.000000 25 C 2.089990 7.711074 5.337759 8.006658 0.000000 26 C 8.953583 3.033738 11.087595 1.400236 9.207901 27 C 7.896648 3.763326 9.716043 1.400044 7.712036 28 C 9.981763 4.413859 12.185020 2.421473 10.024086 29 C 9.042241 4.946641 10.945743 2.421408 8.664384 30 C 10.022938 5.209770 12.122495 2.794417 9.778791 31 C 11.253738 6.621356 13.393882 4.229916 10.857668 32 H 4.831872 4.222491 4.841610 5.693524 5.970052 33 H 3.241120 3.836189 6.112126 4.600740 3.883502 34 H 2.645704 4.503999 5.151885 5.938458 4.135604 35 H 6.340307 4.877274 5.742995 4.911765 6.511202 36 H 6.021306 5.792507 4.343429 6.409676 6.494508 37 H 6.910459 4.659540 5.958469 5.393149 7.551619 38 H 3.708023 5.652583 5.092811 5.579128 3.189908 39 H 4.607736 7.257079 3.370056 7.384756 4.200480 40 H 4.708909 8.511667 2.161045 9.969486 6.012575 41 H 5.595787 9.416784 2.143682 9.809141 5.324044 42 H 1.080353 6.922712 4.875023 8.198108 3.149384 43 H 7.616004 1.079835 9.810054 2.943352 8.514799 44 H 3.134032 8.550213 5.900668 8.599129 1.080329 45 H 9.170532 2.746956 11.342245 2.161772 9.649627 46 H 7.207978 4.023333 8.800295 2.145806 6.905051 47 H 10.881958 5.078141 13.181357 3.404477 10.986242 48 H 9.309742 5.884911 11.086401 3.404585 8.693625 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385985 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454064 2.454858 1.435500 32 H 6.805355 6.145119 8.074221 7.523533 8.389463 33 H 5.741853 4.807182 6.813732 6.044195 6.944360 34 H 7.004620 6.342018 8.210376 7.651026 8.496132 35 H 6.206995 4.750837 7.156697 5.931073 7.039541 36 H 7.668302 6.413722 8.735317 7.651587 8.729656 37 H 6.494833 5.649254 7.607926 6.895861 7.784518 38 H 6.938038 5.164423 7.776967 6.238579 7.474568 39 H 8.777680 6.964128 9.657508 8.036336 9.329509 40 H 11.147377 10.200588 12.376798 11.527587 12.552427 41 H 11.190841 9.444734 12.118783 10.519533 11.815024 42 H 9.254227 8.431828 10.364996 9.635421 10.539142 43 H 2.931794 4.299646 4.260699 5.300795 5.285378 44 H 9.803772 8.154222 10.512515 8.987191 10.140420 45 H 1.084404 3.401711 2.132162 3.872102 3.385411 46 H 3.391586 1.083546 3.871719 2.147188 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156695 48 H 3.871942 2.147901 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796135 0.000000 33 H 8.257994 3.317144 0.000000 34 H 9.860032 2.596388 1.778836 0.000000 35 H 8.288761 3.058564 4.272309 4.725600 0.000000 36 H 10.016788 2.494693 4.740903 4.534347 1.776170 37 H 9.103359 2.476313 4.895686 4.856777 1.774556 38 H 8.640512 4.034844 2.565184 3.477635 3.474085 39 H 10.479689 4.295678 4.508390 4.620573 3.509664 40 H 13.911402 4.513904 6.141294 4.680250 6.475770 41 H 12.960228 5.787055 6.573646 6.163894 5.544892 42 H 11.818428 4.753976 3.635544 2.542192 6.738445 43 H 6.625771 5.158465 4.667429 5.278373 5.935434 44 H 11.123840 6.907359 4.773285 5.187206 7.119071 45 H 4.584177 6.831631 6.000059 7.059207 6.641325 46 H 4.599203 5.581939 4.261245 5.806932 3.945379 47 H 2.674589 8.949801 7.729738 9.069300 8.158043 48 H 2.675618 8.054450 6.494224 8.154390 6.174893 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131731 4.675450 2.403585 0.000000 40 H 4.990390 6.194774 6.024042 4.948078 0.000000 41 H 4.508956 6.276577 4.742861 2.495743 4.297129 42 H 6.247709 7.042044 4.524318 5.262446 4.303731 43 H 6.831712 5.626789 6.640838 8.315160 9.350505 44 H 7.181764 8.308147 3.714363 4.576927 6.810730 45 H 7.951026 6.659878 7.492052 9.290211 11.199507 46 H 5.617810 5.089955 4.205402 5.936284 9.431995 47 H 9.705047 8.495829 8.823670 10.718786 13.287671 48 H 7.919526 7.341499 6.292896 8.001161 11.855590 41 42 43 44 45 41 H 0.000000 42 H 6.050904 0.000000 43 H 10.459953 7.592911 0.000000 44 H 5.556152 4.165024 9.356863 0.000000 45 H 11.634947 9.349040 2.297725 10.327070 0.000000 46 H 8.420648 7.812149 4.764513 7.317683 4.293871 47 H 13.172277 11.218716 4.718788 11.484625 2.456185 48 H 10.454762 9.996718 6.316778 8.893187 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480035 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833316 0.0628119 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7607992277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7186552078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 -0.000005 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2364 2123. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000002715 -0.000001695 2 9 0.000000372 -0.000001803 -0.000000147 3 9 -0.000000317 0.000001494 0.000000051 4 8 -0.000000422 0.000001461 0.000000537 5 7 -0.000000562 -0.000000350 0.000002812 6 7 -0.000000554 -0.000000466 -0.000001142 7 7 0.000000155 0.000000365 0.000002951 8 7 0.000000379 -0.000001067 0.000004541 9 7 -0.000000370 0.000001554 -0.000000027 10 6 0.000000002 0.000000094 0.000000057 11 6 0.000000166 -0.000000374 -0.000001489 12 6 0.000000197 -0.000001278 0.000001077 13 6 0.000000039 0.000000388 0.000000407 14 6 -0.000000220 0.000001128 -0.000002206 15 6 0.000000363 -0.000000911 -0.000001774 16 6 0.000000338 -0.000000414 -0.000000733 17 6 -0.000000247 0.000001822 0.000000260 18 6 0.000000484 -0.000001099 -0.000001231 19 6 -0.000000475 -0.000000212 -0.000000465 20 6 -0.000000173 0.000002158 0.000000272 21 6 0.000000153 -0.000001314 0.000003308 22 6 0.000000144 -0.000002447 -0.000001488 23 6 -0.000000010 0.000000984 0.000000507 24 6 0.000000206 -0.000000628 -0.000001047 25 6 0.000000074 0.000000548 0.000003785 26 6 -0.000000016 -0.000001392 -0.000001452 27 6 -0.000000101 0.000000778 -0.000000216 28 6 0.000000155 -0.000000561 -0.000001528 29 6 0.000000041 0.000001389 -0.000000263 30 6 -0.000000196 0.000000446 -0.000000381 31 6 0.000000058 0.000001279 -0.000000309 32 1 0.000000123 -0.000001151 -0.000001692 33 1 0.000000126 -0.000001087 0.000001173 34 1 0.000000299 -0.000001875 0.000000702 35 1 -0.000000317 0.000001614 -0.000002043 36 1 -0.000000270 0.000001318 -0.000002474 37 1 -0.000000059 0.000000485 -0.000003494 38 1 -0.000000007 0.000001391 0.000001378 39 1 -0.000000396 0.000002601 0.000000474 40 1 0.000000222 -0.000000979 -0.000000341 41 1 -0.000000418 0.000003192 0.000000535 42 1 0.000000410 -0.000002293 0.000002639 43 1 0.000000495 -0.000003320 -0.000001621 44 1 -0.000000175 0.000001272 0.000004925 45 1 0.000000292 -0.000002333 -0.000001790 46 1 -0.000000290 0.000001321 -0.000000291 47 1 0.000000159 -0.000001316 -0.000001355 48 1 -0.000000301 0.000002302 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004925 RMS 0.000001377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000113 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 162 163 211 257 DE= -1.18D-11 DEPred=-6.69D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00248 0.00282 0.00483 0.00545 Eigenvalues --- 0.00683 0.01010 0.01162 0.01518 0.01715 Eigenvalues --- 0.01754 0.01820 0.01884 0.02059 0.02100 Eigenvalues --- 0.02139 0.02151 0.02179 0.02192 0.02198 Eigenvalues --- 0.02213 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02314 0.02347 0.02405 0.02498 Eigenvalues --- 0.02535 0.02778 0.02923 0.03946 0.04418 Eigenvalues --- 0.04998 0.05294 0.05565 0.05617 0.05638 Eigenvalues --- 0.05679 0.05887 0.06536 0.06793 0.07201 Eigenvalues --- 0.08073 0.08262 0.08610 0.09287 0.12500 Eigenvalues --- 0.13297 0.14660 0.15038 0.15489 0.15591 Eigenvalues --- 0.15908 0.15959 0.15992 0.16004 0.16025 Eigenvalues --- 0.16048 0.16060 0.16136 0.16414 0.16616 Eigenvalues --- 0.17514 0.19750 0.20678 0.21518 0.21849 Eigenvalues --- 0.22161 0.22694 0.22801 0.23199 0.23782 Eigenvalues --- 0.24228 0.24397 0.24458 0.24977 0.25126 Eigenvalues --- 0.25253 0.25518 0.25948 0.26669 0.27419 Eigenvalues --- 0.28393 0.29656 0.30151 0.31839 0.32383 Eigenvalues --- 0.32752 0.33710 0.33825 0.34383 0.34529 Eigenvalues --- 0.34658 0.34694 0.34843 0.35064 0.35356 Eigenvalues --- 0.35500 0.35525 0.35542 0.35590 0.35670 Eigenvalues --- 0.35735 0.35810 0.36096 0.36205 0.36843 Eigenvalues --- 0.37304 0.40015 0.41887 0.42174 0.42858 Eigenvalues --- 0.43267 0.43761 0.44951 0.45947 0.46511 Eigenvalues --- 0.46671 0.47295 0.47458 0.47798 0.47910 Eigenvalues --- 0.49270 0.49835 0.50767 0.51173 0.51434 Eigenvalues --- 0.53655 0.53753 0.55016 0.56176 0.62427 Eigenvalues --- 0.65309 0.66914 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.33896764D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50251 0.49749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79071 A9 1.87534 0.00000 0.00000 -0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 -0.00000 0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 -0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 0.00000 -0.00000 0.00000 -0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 -0.00000 0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 -0.00000 0.00000 0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 -0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 -0.00000 0.00000 2.14577 A28 2.10616 0.00000 -0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 0.00000 -0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90070 -0.00000 -0.00000 0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 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3.14078 -0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.678722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710288 2.595261 2 9 0 -3.549848 -0.978291 1.772307 3 9 0 -6.993167 -0.952032 -1.392087 4 8 0 -0.814879 0.230144 -1.271317 5 7 0 -2.110140 2.017349 0.699277 6 7 0 1.553257 -1.056698 0.251092 7 7 0 -1.842846 2.724462 -0.423129 8 7 0 -3.649977 3.570781 0.627790 9 7 0 8.624567 1.003915 -1.667067 10 6 0 -1.512287 -0.225080 -0.138750 11 6 0 -0.879966 -1.585500 0.283930 12 6 0 -1.358456 0.815108 0.998589 13 6 0 -2.998291 -0.432514 -0.467530 14 6 0 -0.816981 -2.562759 -0.894352 15 6 0 0.486866 -1.414874 0.895940 16 6 0 -3.943202 -0.794344 0.490832 17 6 0 -3.470585 -0.256752 -1.768123 18 6 0 2.655291 -0.987967 1.077176 19 6 0 -5.286948 -0.974788 0.214070 20 6 0 -4.810319 -0.427844 -2.099031 21 6 0 -3.193832 2.528135 1.301921 22 6 0 2.412473 -1.306099 2.384757 23 6 0 -5.696805 -0.783878 -1.096179 24 6 0 3.949642 -0.574723 0.501317 25 6 0 -2.793087 3.643564 -0.419497 26 6 0 5.148118 -0.723087 1.210051 27 6 0 3.984003 -0.018813 -0.783170 28 6 0 6.352236 -0.316801 0.657992 29 6 0 5.183045 0.388941 -1.346191 30 6 0 6.372938 0.242722 -0.624819 31 6 0 7.618218 0.663526 -1.201760 32 1 0 -1.533990 -2.002953 1.054631 33 1 0 -0.303055 1.077079 1.095256 34 1 0 -1.721769 0.427223 1.949184 35 1 0 -0.154800 -2.176391 -1.669808 36 1 0 -1.811675 -2.712784 -1.320768 37 1 0 -0.436221 -3.529529 -0.556764 38 1 0 -1.005266 1.178606 -1.369850 39 1 0 -2.756037 0.015034 -2.535242 40 1 0 -5.984595 -1.252150 0.993801 41 1 0 -5.164874 -0.289011 -3.112991 42 1 0 -3.601912 2.117669 2.214144 43 1 0 3.096826 -1.312739 3.220018 44 1 0 -2.862601 4.390589 -1.196821 45 1 0 5.149722 -1.170839 2.197698 46 1 0 3.056720 0.090633 -1.332933 47 1 0 7.276209 -0.436293 1.212127 48 1 0 5.202019 0.821155 -2.340210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446282 0.000000 3 F 8.749418 4.676593 0.000000 4 O 4.603174 4.266616 6.291531 0.000000 5 N 5.071041 3.492564 6.085637 2.958892 0.000000 6 N 2.560267 5.325592 8.703583 3.095442 4.803240 7 N 5.961658 4.630785 6.401663 2.828031 1.353237 8 N 7.154695 4.691908 5.976007 4.775379 2.188461 9 N 9.349835 12.805265 15.742140 9.479372 11.039048 10 C 3.851523 2.893289 5.669159 1.405815 2.467429 11 C 2.835542 3.116446 6.370364 2.391567 3.829668 12 C 3.661391 2.935493 6.370877 2.406269 1.449137 13 C 5.012192 2.370434 4.133248 2.419189 2.855184 14 C 3.922274 4.134026 6.402145 2.818230 5.018895 15 C 1.745966 4.153755 7.835827 3.016228 4.308511 16 C 5.231402 1.353049 3.587831 3.733785 3.362913 17 C 6.247530 3.614075 3.610181 2.745297 3.620830 18 C 2.535068 6.243961 9.959482 4.363633 5.646598 19 C 6.538405 2.333588 2.343382 4.863912 4.390947 20 C 7.394975 4.108410 2.353587 4.132989 4.593523 21 C 5.937409 3.555704 5.814137 4.190672 1.341071 22 C 1.716224 6.002652 10.141794 5.112995 5.860049 23 C 7.493174 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617128 11.111814 5.146912 6.593860 25 C 7.096599 5.170902 6.301278 4.036129 2.088695 26 C 4.708263 8.719855 12.419112 6.528642 7.775165 27 C 4.968187 8.013113 11.033583 4.830067 6.594103 28 C 6.082094 9.986518 13.516883 7.442374 8.778484 29 C 6.286817 9.373247 12.249916 6.000493 7.747657 30 C 6.761084 10.280990 13.441313 7.216844 8.767277 31 C 8.192489 11.673317 14.701661 8.444512 10.004386 32 H 2.777007 2.372483 6.074000 3.303615 4.076892 33 H 3.338408 3.901872 7.420362 2.565138 2.075202 34 H 3.336904 2.312709 6.391719 3.351554 2.059515 35 H 4.386458 4.980958 6.952657 2.527036 5.198401 36 H 4.789863 3.949281 5.472951 3.107551 5.152069 37 H 3.830239 4.650598 7.094702 3.845662 5.928533 38 H 5.213102 4.582603 6.355712 0.972386 2.491089 39 H 6.453392 4.491303 4.493917 2.326343 3.858569 40 H 6.945161 2.570809 2.607633 5.835573 5.078165 41 H 8.347631 5.191295 2.596876 4.752235 5.402229 42 H 5.814302 3.127762 5.824824 4.845486 2.128443 43 H 2.453391 6.810726 11.099981 6.152562 6.675036 44 H 8.044148 6.173564 6.755982 4.637673 3.129481 45 H 4.442692 8.712092 12.664287 7.040830 8.069411 46 H 4.894771 7.377794 10.104003 3.874602 5.876951 47 H 6.784172 10.854081 14.514235 8.489837 9.715293 48 H 7.107575 9.835953 12.359842 6.139616 8.008560 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973458 2.255307 0.000000 9 N 7.611103 10.680563 12.748318 0.000000 10 C 3.200176 2.981600 4.423332 10.324824 0.000000 11 C 2.490238 4.472454 5.863313 10.042291 1.558599 12 C 3.541255 2.429310 3.603095 10.334512 1.548933 13 C 4.650013 3.362071 4.201285 11.772555 1.536012 14 C 3.032869 5.406400 6.925540 10.122307 2.553259 15 C 1.296654 4.929666 6.483990 8.868018 2.546135 16 C 5.507937 4.198668 4.377106 12.877853 2.574837 17 C 5.473219 3.653242 4.519136 12.161094 2.547703 18 C 1.378992 6.022150 7.793622 6.865182 4.407854 19 C 6.840796 5.094341 4.849024 14.176890 3.864532 20 C 6.812755 4.642367 4.977042 13.517865 3.841982 21 C 6.040706 2.199887 1.322737 12.280582 3.533174 22 C 2.313651 6.499030 7.976478 7.768111 4.789617 23 C 7.379225 5.254944 5.111226 14.443816 4.328870 24 C 2.457147 6.729944 8.657679 5.389704 5.510409 25 C 6.436836 1.322013 1.355127 11.785033 4.084810 26 C 3.735495 7.964073 9.807284 4.831774 6.813829 27 C 2.838209 6.450377 8.552991 4.833433 5.537782 28 C 4.872701 8.807808 10.731192 3.509085 7.905311 29 C 4.220964 7.461223 9.593903 3.510731 6.830988 30 C 5.068040 8.584802 10.635029 2.595290 7.914030 31 C 6.469443 9.714189 11.780136 1.159791 9.235028 32 H 3.327487 4.962622 5.977132 10.938244 2.141369 33 H 2.951527 2.718515 4.199877 9.345492 2.163477 34 H 3.976347 3.304518 3.917401 10.975269 2.197464 35 H 2.803752 5.331235 7.108108 9.337647 2.827459 36 H 4.066464 5.510932 6.830770 11.083724 2.770464 37 H 3.274988 6.411619 7.883261 10.192290 3.500292 38 H 3.764316 1.996871 4.087489 9.636002 1.934687 39 H 5.242354 3.554706 4.842234 11.456429 2.710672 40 H 7.576875 5.913984 5.370760 15.019909 4.726424 41 H 7.552462 5.229937 5.584474 13.925195 4.710795 42 H 6.364428 3.227649 2.151829 12.875987 3.923151 43 H 3.355993 7.346555 8.722830 7.733461 5.805880 44 H 7.160251 2.101066 2.149709 11.985230 4.924151 45 H 4.091071 8.422477 10.118413 5.633872 7.122907 46 H 2.466962 5.636537 7.806129 5.652137 4.733030 47 H 5.836152 9.788851 11.652452 3.490276 8.894219 48 H 4.853312 7.545058 9.732795 3.492902 7.143034 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896303 3.869160 2.494555 0.000000 16 C 3.170513 3.086919 1.393641 3.849583 4.491623 17 C 3.561993 3.642069 1.394810 3.622534 4.909164 18 C 3.672101 4.400843 5.887074 4.292268 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739867 4.801618 2.438290 4.685708 6.164758 21 C 4.828279 2.528849 3.454655 6.032433 5.409222 22 C 3.915571 4.543225 6.178597 4.770862 2.436467 23 C 5.074370 5.076030 2.792961 5.197868 6.527210 24 C 4.939032 5.509521 7.016599 5.349848 3.585025 25 C 5.612303 3.474089 4.081522 6.530615 6.170596 26 C 6.159485 6.689265 8.322421 6.587512 4.722765 27 C 5.220288 5.693151 7.001658 5.434471 4.122908 28 C 7.352161 7.800769 9.418734 7.671491 5.972014 29 C 6.581475 6.962101 8.269286 6.702015 5.507722 30 C 7.534775 7.920703 9.396841 7.722584 6.301284 31 C 8.915409 9.243657 10.698162 9.036371 7.718567 32 H 1.093615 2.824079 2.632001 2.150818 2.110658 33 H 2.842605 1.091717 3.462004 4.179843 2.621742 34 H 2.744586 1.089074 2.865163 4.224255 3.062794 35 H 2.166128 4.185474 3.545704 1.090457 2.752219 36 H 2.171153 4.246274 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726574 38 H 3.223502 2.422061 2.716991 3.776157 3.753186 39 H 3.745541 3.883466 2.129417 3.619043 4.932957 40 H 5.164521 5.067024 3.424223 5.655710 6.474245 41 H 5.619643 5.710777 3.422446 5.384836 7.020061 42 H 4.984794 2.864844 3.749555 6.270964 5.561890 43 H 4.950746 5.414057 7.177970 5.814506 3.496235 44 H 6.468160 4.457167 4.879815 7.254316 7.021536 45 H 6.339684 6.909286 8.604573 6.862926 4.847304 46 H 4.573966 5.045259 6.138873 4.715761 3.720024 47 H 8.288873 8.727488 10.410889 8.628953 6.866788 48 H 7.047598 7.361212 8.504334 7.054767 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627322 6.793876 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755649 1.390561 8.132488 2.424203 0.000000 21 C 3.501184 4.154198 6.828303 4.223154 4.787203 22 C 6.651576 7.277218 1.367456 8.006419 8.546602 23 C 2.365128 2.384413 8.632649 1.386066 1.385038 24 C 7.895906 7.766030 1.475713 9.249711 9.138944 25 C 4.674023 4.182136 7.305883 5.286769 4.844215 26 C 9.120003 9.130664 2.510379 10.485511 10.497983 27 C 8.066295 7.523140 2.483068 9.373309 8.901623 28 C 10.307863 10.118174 3.780686 11.666217 11.498528 29 C 9.384200 8.687937 3.762728 10.673093 10.054910 30 C 10.427988 9.922276 4.269928 11.753255 11.299920 31 C 11.775258 11.141330 5.705403 13.085563 12.508585 32 H 2.753708 3.842857 4.310542 3.981000 4.812575 33 H 4.137418 4.473398 3.607846 5.461304 5.725704 34 H 2.924685 4.164678 4.682073 4.205562 5.163169 35 H 4.574976 3.832636 4.105470 5.597480 4.991543 36 H 3.392008 2.997365 5.355270 4.177784 3.849481 37 H 4.569203 4.624481 4.322817 5.536285 5.579585 38 H 3.998267 2.880394 4.907306 5.047644 4.194140 39 H 3.349862 1.083013 6.583164 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838669 2.163406 8.899495 3.399194 1.083096 42 H 3.400897 4.638273 7.077446 4.050053 5.152025 43 H 7.568302 8.314297 2.211832 8.912777 9.570698 44 H 5.558722 4.721632 8.034118 6.054365 5.274929 45 H 9.259396 9.532732 2.740656 10.625314 10.872733 46 H 7.287538 6.551013 2.670796 8.552493 7.921238 47 H 11.248274 11.153820 4.655689 12.614238 12.531879 48 H 9.708744 8.758037 4.630041 10.943865 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877830 0.000000 23 C 4.794287 8.840250 0.000000 24 C 7.829299 2.538729 9.780065 0.000000 25 C 2.089990 7.711086 5.337764 8.006637 0.000000 26 C 8.953603 3.033742 11.087594 1.400236 9.207920 27 C 7.896573 3.763319 9.716036 1.400044 7.711952 28 C 9.981770 4.413860 12.185018 2.421473 10.024091 29 C 9.042163 4.946635 10.945736 2.421408 8.664294 30 C 10.022900 5.209767 12.122490 2.794416 9.778747 31 C 11.253693 6.621352 13.393878 4.229915 10.857616 32 H 4.831872 4.222489 4.841606 5.693524 5.970052 33 H 3.241121 3.836201 6.112126 4.600722 3.883501 34 H 2.645705 4.504008 5.151884 5.938444 4.135604 35 H 6.340304 4.877274 5.742992 4.911779 6.511198 36 H 6.021303 5.792504 4.343426 6.409686 6.494506 37 H 6.910458 4.659533 5.958466 5.393163 7.551617 38 H 3.708020 5.652590 5.092816 5.579116 3.189905 39 H 4.607728 7.257084 3.370056 7.384757 4.200473 40 H 4.708912 8.511664 2.161045 9.969479 6.012583 41 H 5.595781 9.416787 2.143682 9.809141 5.324042 42 H 1.080353 6.922725 4.875017 8.198092 3.149384 43 H 7.616021 1.079835 9.810055 2.943348 8.514815 44 H 3.134032 8.550225 5.900673 8.599107 1.080329 45 H 9.170590 2.746965 11.342244 2.161771 9.649683 46 H 7.207862 4.023324 8.800285 2.145806 6.904920 47 H 10.881988 5.078144 13.181357 3.404477 10.986271 48 H 9.309630 5.884903 11.086393 3.404585 8.693494 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145126 8.074218 7.523540 8.389464 33 H 5.741869 4.807113 6.813736 6.044128 6.944328 34 H 7.004633 6.341967 8.210378 7.650975 8.496106 35 H 6.206982 4.750891 7.156693 5.931125 7.039565 36 H 7.668289 6.413765 8.735312 7.651630 8.729676 37 H 6.494813 5.649316 7.607917 6.895923 7.784546 38 H 6.938044 5.164379 7.776967 6.238535 7.474546 39 H 8.777682 6.964126 9.657510 8.036334 9.329509 40 H 11.147375 10.200573 12.376795 11.527572 12.552417 41 H 11.190840 9.444735 12.118783 10.519535 11.815026 42 H 9.254248 8.431758 10.365004 9.635348 10.539106 43 H 2.931801 4.299633 4.260701 5.300782 5.285370 44 H 9.803792 8.154135 10.512520 8.987097 10.140373 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796138 0.000000 33 H 8.257958 3.317144 0.000000 34 H 9.860002 2.596389 1.778836 0.000000 35 H 8.288788 3.058564 4.272309 4.725600 0.000000 36 H 10.016812 2.494692 4.740904 4.534348 1.776170 37 H 9.103390 2.476313 4.895686 4.856778 1.774556 38 H 8.640488 4.034845 2.565182 3.477634 3.474085 39 H 10.479689 4.295678 4.508389 4.620571 3.509665 40 H 13.911392 4.513899 6.141294 4.680249 6.475765 41 H 12.960230 5.787053 6.573646 6.163892 5.544891 42 H 11.818386 4.753976 3.635546 2.542193 6.738442 43 H 6.625763 5.158464 4.667444 5.278384 5.935433 44 H 11.123785 6.907359 4.773284 5.187207 7.119067 45 H 4.584178 6.831619 6.000107 7.059245 6.641287 46 H 4.599204 5.581951 4.261134 5.806853 3.945471 47 H 2.674588 8.949795 7.729760 9.069318 8.158026 48 H 2.675619 8.054461 6.494133 8.154319 6.174968 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974370 4.811596 0.000000 39 H 3.131734 4.675452 2.403588 0.000000 40 H 4.990385 6.194769 6.024047 4.948079 0.000000 41 H 4.508955 6.276577 4.742866 2.495743 4.297129 42 H 6.247705 7.042043 4.524315 5.262437 4.303730 43 H 6.831709 5.626781 6.640847 8.315167 9.350503 44 H 7.181762 8.308145 3.714360 4.576921 6.810739 45 H 7.950990 6.659822 7.492073 9.290212 11.199508 46 H 5.617879 5.090054 4.205327 5.936278 9.431974 47 H 9.705030 8.495802 8.823680 10.718788 13.287671 48 H 7.919589 7.341586 6.292833 8.001157 11.855570 41 42 43 44 45 41 H 0.000000 42 H 6.050894 0.000000 43 H 10.459957 7.592928 0.000000 44 H 5.556151 4.165024 9.356879 0.000000 45 H 11.634944 9.349098 2.297750 10.327127 0.000000 46 H 8.420649 7.812042 4.764497 7.317548 4.293871 47 H 13.172277 11.218746 4.718795 11.484654 2.456187 48 H 10.454765 9.996613 6.316762 8.893047 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628122 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7612779964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7191339615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000389 -0.000002690 -0.000001716 2 9 0.000000303 -0.000001804 -0.000000296 3 9 -0.000000250 0.000001479 0.000000083 4 8 -0.000000253 0.000001365 0.000000490 5 7 -0.000000138 -0.000000526 0.000002519 6 7 -0.000000175 -0.000000386 -0.000001167 7 7 0.000000005 0.000000411 0.000003085 8 7 0.000000209 -0.000000790 0.000004352 9 7 -0.000000268 0.000001611 -0.000000050 10 6 -0.000000046 0.000000129 0.000000050 11 6 0.000000098 -0.000000344 -0.000001451 12 6 0.000000169 -0.000001116 0.000001113 13 6 -0.000000036 0.000000434 0.000000212 14 6 -0.000000185 0.000000989 -0.000002317 15 6 0.000000216 -0.000000925 -0.000001565 16 6 0.000000190 -0.000000456 -0.000000418 17 6 -0.000000242 0.000001799 0.000000304 18 6 0.000000333 -0.000001113 -0.000001225 19 6 -0.000000180 -0.000000205 -0.000000278 20 6 -0.000000238 0.000002148 0.000000306 21 6 0.000000184 -0.000001328 0.000003234 22 6 0.000000253 -0.000002454 -0.000001608 23 6 -0.000000089 0.000001071 0.000000239 24 6 0.000000073 -0.000000592 -0.000001053 25 6 0.000000072 0.000000395 0.000004012 26 6 0.000000087 -0.000001342 -0.000001416 27 6 -0.000000104 0.000000735 -0.000000327 28 6 0.000000122 -0.000000639 -0.000001289 29 6 -0.000000075 0.000001328 -0.000000250 30 6 -0.000000127 0.000000516 -0.000000461 31 6 -0.000000101 0.000001191 -0.000000294 32 1 0.000000117 -0.000001116 -0.000001709 33 1 0.000000154 -0.000001127 0.000001204 34 1 0.000000288 -0.000001959 0.000000753 35 1 -0.000000267 0.000001656 -0.000002090 36 1 -0.000000230 0.000001327 -0.000002449 37 1 -0.000000079 0.000000516 -0.000003468 38 1 -0.000000114 0.000001391 0.000001412 39 1 -0.000000381 0.000002592 0.000000477 40 1 0.000000166 -0.000000991 -0.000000347 41 1 -0.000000424 0.000003196 0.000000530 42 1 0.000000347 -0.000002295 0.000002745 43 1 0.000000452 -0.000003329 -0.000001663 44 1 -0.000000153 0.000001237 0.000004966 45 1 0.000000295 -0.000002291 -0.000001790 46 1 -0.000000220 0.000001292 -0.000000274 47 1 0.000000154 -0.000001282 -0.000001350 48 1 -0.000000302 0.000002293 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004966 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000052 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 162 163 211 258 DE= -4.77D-11 DEPred=-3.68D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00153 0.00212 0.00285 0.00486 0.00548 Eigenvalues --- 0.00693 0.01010 0.01161 0.01515 0.01709 Eigenvalues --- 0.01754 0.01819 0.01883 0.02058 0.02099 Eigenvalues --- 0.02137 0.02151 0.02180 0.02192 0.02197 Eigenvalues --- 0.02213 0.02220 0.02237 0.02263 0.02276 Eigenvalues --- 0.02282 0.02313 0.02341 0.02403 0.02492 Eigenvalues --- 0.02536 0.02779 0.02909 0.03948 0.04401 Eigenvalues --- 0.04993 0.05300 0.05568 0.05615 0.05640 Eigenvalues --- 0.05678 0.05878 0.06527 0.06783 0.07216 Eigenvalues --- 0.08062 0.08263 0.08628 0.09288 0.12514 Eigenvalues --- 0.13300 0.14624 0.15018 0.15491 0.15587 Eigenvalues --- 0.15908 0.15956 0.15991 0.16004 0.16024 Eigenvalues --- 0.16049 0.16061 0.16134 0.16407 0.16618 Eigenvalues --- 0.17499 0.19721 0.20643 0.21499 0.21847 Eigenvalues --- 0.22152 0.22686 0.22795 0.23199 0.23781 Eigenvalues --- 0.24232 0.24397 0.24451 0.24976 0.25127 Eigenvalues --- 0.25255 0.25516 0.25953 0.26670 0.27429 Eigenvalues --- 0.28367 0.29670 0.30141 0.31852 0.32391 Eigenvalues --- 0.32768 0.33674 0.33823 0.34380 0.34528 Eigenvalues --- 0.34659 0.34698 0.34839 0.35080 0.35352 Eigenvalues --- 0.35500 0.35534 0.35541 0.35589 0.35670 Eigenvalues --- 0.35738 0.35807 0.36105 0.36202 0.36866 Eigenvalues --- 0.37312 0.40011 0.41881 0.42176 0.42867 Eigenvalues --- 0.43256 0.43765 0.44936 0.45945 0.46527 Eigenvalues --- 0.46677 0.47291 0.47444 0.47791 0.47911 Eigenvalues --- 0.49274 0.49815 0.50683 0.51183 0.51444 Eigenvalues --- 0.53669 0.53696 0.55012 0.56194 0.62403 Eigenvalues --- 0.65320 0.66934 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.91023372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81038 0.18962 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 3.29940 0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 -0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 -0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 0.00000 2.92706 R18 2.90264 -0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 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-3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 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 0.000014 0.000004 NO Predicted change in Energy=-6.619334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757857 -1.710300 2.595255 2 9 0 -3.549843 -0.978286 1.772308 3 9 0 -6.993172 -0.952013 -1.392075 4 8 0 -0.814879 0.230137 -1.271323 5 7 0 -2.110131 2.017345 0.699275 6 7 0 1.553257 -1.056709 0.251086 7 7 0 -1.842842 2.724456 -0.423134 8 7 0 -3.649965 3.570780 0.627794 9 7 0 8.624562 1.003945 -1.667051 10 6 0 -1.512285 -0.225085 -0.138754 11 6 0 -0.879968 -1.585507 0.283924 12 6 0 -1.358448 0.815103 0.998584 13 6 0 -2.998291 -0.432514 -0.467530 14 6 0 -0.816988 -2.562766 -0.894359 15 6 0 0.486864 -1.414885 0.895934 16 6 0 -3.943201 -0.794339 0.490834 17 6 0 -3.470587 -0.256751 -1.768122 18 6 0 2.655289 -0.987977 1.077172 19 6 0 -5.286949 -0.974777 0.214076 20 6 0 -4.810323 -0.427837 -2.099026 21 6 0 -3.193818 2.528135 1.301925 22 6 0 2.412470 -1.306109 2.384752 23 6 0 -5.696808 -0.783866 -1.096171 24 6 0 3.949640 -0.574728 0.501316 25 6 0 -2.793081 3.643559 -0.419498 26 6 0 5.148113 -0.723071 1.210059 27 6 0 3.984004 -0.018832 -0.783177 28 6 0 6.352230 -0.316776 0.658004 29 6 0 5.183045 0.388929 -1.346195 30 6 0 6.372935 0.242732 -0.624813 31 6 0 7.618214 0.663547 -1.201749 32 1 0 -1.533992 -2.002959 1.054625 33 1 0 -0.303045 1.077072 1.095246 34 1 0 -1.721757 0.427219 1.949181 35 1 0 -0.154807 -2.176398 -1.669816 36 1 0 -1.811683 -2.712786 -1.320774 37 1 0 -0.436230 -3.529537 -0.556773 38 1 0 -1.005263 1.178599 -1.369856 39 1 0 -2.756041 0.015032 -2.535243 40 1 0 -5.984594 -1.252134 0.993810 41 1 0 -5.164880 -0.289003 -3.112985 42 1 0 -3.601893 2.117670 2.214151 43 1 0 3.096822 -1.312749 3.220015 44 1 0 -2.862599 4.390583 -1.196823 45 1 0 5.149715 -1.170810 2.197712 46 1 0 3.056723 0.090597 -1.332948 47 1 0 7.276200 -0.436250 1.212148 48 1 0 5.202021 0.821132 -2.340219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446276 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603175 4.266616 6.291531 0.000000 5 N 5.071039 3.492560 6.085633 2.958893 0.000000 6 N 2.560267 5.325589 8.703584 3.095444 4.803238 7 N 5.961658 4.630779 6.401653 2.828031 1.353237 8 N 7.154691 4.691901 5.975999 4.775380 2.188460 9 N 9.349835 12.805256 15.742141 9.479368 11.039027 10 C 3.851521 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370365 2.391567 3.829669 12 C 3.661389 2.935491 6.370877 2.406269 1.449137 13 C 5.012189 2.370434 4.133248 2.419189 2.855183 14 C 3.922275 4.134028 6.402148 2.818229 5.018895 15 C 1.745966 4.153753 7.835827 3.016229 4.308511 16 C 5.231398 1.353049 3.587831 3.733784 3.362909 17 C 6.247528 3.614075 3.610181 2.745297 3.620829 18 C 2.535069 6.243955 9.959482 4.363634 5.646592 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394972 4.108410 2.353587 4.132988 4.593522 21 C 5.937404 3.555700 5.814134 4.190674 1.341071 22 C 1.716224 6.002645 10.141791 5.112996 5.860043 23 C 7.493171 3.588235 1.340296 4.989199 4.892306 24 C 3.982660 7.617121 11.111814 5.146912 6.593850 25 C 7.096598 5.170895 6.301266 4.036129 2.088695 26 C 4.708262 8.719846 12.419111 6.528640 7.775145 27 C 4.968188 8.013109 11.033584 4.830068 6.594101 28 C 6.082093 9.986508 13.516883 7.442370 8.778461 29 C 6.286817 9.373242 12.249918 6.000493 7.747651 30 C 6.761084 10.280982 13.441314 7.216841 8.767261 31 C 8.192489 11.673308 14.701661 8.444509 10.004366 32 H 2.777006 2.372484 6.074000 3.303616 4.076892 33 H 3.338410 3.901872 7.420360 2.565136 2.075202 34 H 3.336898 2.312710 6.391720 3.351554 2.059514 35 H 4.386460 4.980960 6.952661 2.527035 5.198400 36 H 4.789864 3.949285 5.472955 3.107549 5.152069 37 H 3.830241 4.650601 7.094706 3.845661 5.928533 38 H 5.213103 4.582602 6.355711 0.972386 2.491091 39 H 6.453391 4.491303 4.493917 2.326343 3.858570 40 H 6.945156 2.570809 2.607633 5.835573 5.078160 41 H 8.347629 5.191295 2.596876 4.752235 5.402228 42 H 5.814294 3.127759 5.824826 4.845488 2.128442 43 H 2.453391 6.810718 11.099976 6.152562 6.675029 44 H 8.044149 6.173556 6.755967 4.637673 3.129481 45 H 4.442691 8.712081 12.664287 7.040827 8.069388 46 H 4.894772 7.377795 10.104005 3.874606 5.876961 47 H 6.784171 10.854069 14.514233 8.489833 9.715266 48 H 7.107576 9.835950 12.359844 6.139617 8.008559 6 7 8 9 10 6 N 0.000000 7 N 5.126916 0.000000 8 N 6.973455 2.255307 0.000000 9 N 7.611104 10.680545 12.748293 0.000000 10 C 3.200175 2.981598 4.423331 10.324818 0.000000 11 C 2.490238 4.472453 5.863312 10.042293 1.558599 12 C 3.541251 2.429310 3.603095 10.334493 1.548933 13 C 4.650012 3.362066 4.201283 11.772551 1.536012 14 C 3.032871 5.406398 6.925539 10.122319 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507936 4.198661 4.377100 12.877847 2.574836 17 C 5.473220 3.653237 4.519136 12.161094 2.547703 18 C 1.378992 6.022148 7.793615 6.865182 4.407852 19 C 6.840796 5.094333 4.849017 14.176886 3.864532 20 C 6.812756 4.642360 4.977039 13.517867 3.841982 21 C 6.040702 2.199888 1.322737 12.280557 3.533175 22 C 2.313651 6.499028 7.976470 7.768111 4.789614 23 C 7.379226 5.254936 5.111220 14.443815 4.328870 24 C 2.457148 6.729939 8.657669 5.389704 5.510406 25 C 6.436836 1.322013 1.355127 11.785012 4.084808 26 C 3.735497 7.964058 9.807261 4.831774 6.813824 27 C 2.838208 6.450380 8.552990 4.833434 5.537781 28 C 4.872703 8.807790 10.731166 3.509084 7.905304 29 C 4.220964 7.461221 9.593898 3.510731 6.830986 30 C 5.068041 8.584790 10.635010 2.595290 7.914025 31 C 6.469445 9.714173 11.780114 1.159790 9.235022 32 H 3.327487 4.962621 5.977131 10.938245 2.141369 33 H 2.951522 2.718515 4.199876 9.345470 2.163476 34 H 3.976340 3.304517 3.917400 10.975248 2.197464 35 H 2.803757 5.331233 7.108108 9.337661 2.827458 36 H 4.066467 5.510928 6.830769 11.083736 2.770464 37 H 3.274992 6.411618 7.883261 10.192307 3.500292 38 H 3.764317 1.996871 4.087491 9.635993 1.934687 39 H 5.242357 3.554703 4.842236 11.456432 2.710672 40 H 7.576874 5.913975 5.370751 15.019904 4.726423 41 H 7.552464 5.229930 5.584472 13.925199 4.710794 42 H 6.364422 3.227649 2.151829 12.875958 3.923152 43 H 3.355993 7.346553 8.722820 7.733460 5.805877 44 H 7.160252 2.101066 2.149709 11.985211 4.924149 45 H 4.091074 8.422458 10.118384 5.633872 7.122901 46 H 2.466959 5.636552 7.806142 5.652137 4.733032 47 H 5.836154 9.788828 11.652418 3.490276 8.894212 48 H 4.853311 7.545061 9.732796 3.492902 7.143033 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078675 0.000000 15 C 1.507282 2.896302 3.869160 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849585 4.491621 17 C 3.561993 3.642069 1.394810 3.622534 4.909164 18 C 3.672101 4.400836 5.887072 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871436 5.830570 20 C 4.739867 4.801617 2.438290 4.685709 6.164758 21 C 4.828279 2.528849 3.454655 6.032433 5.409220 22 C 3.915571 4.543218 6.178594 4.770865 2.436467 23 C 5.074370 5.076029 2.792961 5.197870 6.527210 24 C 4.939033 5.509510 7.016597 5.349854 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159487 6.689248 8.322417 6.587525 4.722766 27 C 5.220287 5.693146 7.001658 5.434472 4.122907 28 C 7.352163 7.800750 9.418730 7.671505 5.972016 29 C 6.581474 6.962093 8.269285 6.702018 5.507722 30 C 7.534776 7.920688 9.396838 7.722594 6.301285 31 C 8.915411 9.243640 10.698158 9.036382 7.718568 32 H 1.093615 2.824080 2.632000 2.150818 2.110658 33 H 2.842606 1.091717 3.462003 4.179843 2.621743 34 H 2.744587 1.089074 2.865165 4.224255 3.062791 35 H 2.166128 4.185474 3.545705 1.090457 2.752221 36 H 2.171153 4.246274 2.708451 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776156 3.753187 39 H 3.745541 3.883467 2.129417 3.619042 4.932958 40 H 5.164521 5.067023 3.424223 5.655713 6.474244 41 H 5.619643 5.710777 3.422446 5.384837 7.020061 42 H 4.984794 2.864843 3.749558 6.270966 5.561886 43 H 4.950746 5.414050 7.177966 5.814509 3.496235 44 H 6.468159 4.457167 4.879809 7.254313 7.021538 45 H 6.339688 6.909265 8.604569 6.862943 4.847306 46 H 4.573963 5.045264 6.138875 4.715753 3.720022 47 H 8.288876 8.727465 10.410884 8.628970 6.866790 48 H 7.047597 7.361208 8.504334 7.054767 6.140452 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627319 6.793876 0.000000 19 C 1.383767 2.782775 7.989008 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501182 4.154201 6.828295 4.223151 4.787205 22 C 6.651571 7.277217 1.367456 8.006414 8.546600 23 C 2.365128 2.384413 8.632648 1.386066 1.385038 24 C 7.895903 7.766031 1.475713 9.249709 9.138944 25 C 4.674015 4.182132 7.305880 5.286759 4.844208 26 C 9.119997 9.130663 2.510379 10.485507 10.497983 27 C 8.066294 7.523141 2.483068 9.373308 8.901625 28 C 10.307857 10.118174 3.780686 11.666213 11.498528 29 C 9.384197 8.687938 3.762729 10.673092 10.054912 30 C 10.427983 9.922276 4.269928 11.753252 11.299921 31 C 11.775253 11.141330 5.705404 13.085560 12.508587 32 H 2.753708 3.842856 4.310542 3.981000 4.812574 33 H 4.137418 4.473397 3.607838 5.461303 5.725703 34 H 2.924686 4.164680 4.682063 4.205564 5.163171 35 H 4.574978 3.832637 4.105476 5.597483 4.991544 36 H 3.392010 2.997364 5.355273 4.177788 3.849482 37 H 4.569205 4.624480 4.322823 5.536288 5.579586 38 H 3.998266 2.880394 4.907305 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644322 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400898 4.638277 7.077435 4.050054 5.152029 43 H 7.568295 8.314295 2.211832 8.912771 9.570695 44 H 5.558714 4.721626 8.034118 6.054353 5.274919 45 H 9.259389 9.532731 2.740657 10.625309 10.872733 46 H 7.287539 6.551016 2.670796 8.552495 7.921241 47 H 11.248266 11.153819 4.655689 12.614233 12.531879 48 H 9.708743 8.758040 4.630041 10.943865 10.092825 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794286 8.840246 0.000000 24 C 7.829286 2.538729 9.780064 0.000000 25 C 2.089990 7.711083 5.337754 8.006630 0.000000 26 C 8.953580 3.033740 11.087592 1.400236 9.207903 27 C 7.896570 3.763320 9.716037 1.400044 7.711955 28 C 9.981743 4.413859 12.185016 2.421473 10.024070 29 C 9.042155 4.946636 10.945737 2.421408 8.664292 30 C 10.022880 5.209767 12.122490 2.794416 9.778733 31 C 11.253670 6.621352 13.393877 4.229915 10.857598 32 H 4.831872 4.222488 4.841605 5.693524 5.970051 33 H 3.241121 3.836197 6.112125 4.600710 3.883501 34 H 2.645704 4.503997 5.151885 5.938431 4.135604 35 H 6.340304 4.877278 5.742994 4.911787 6.511197 36 H 6.021304 5.792507 4.343429 6.409692 6.494503 37 H 6.910459 4.659538 5.958468 5.393172 7.551616 38 H 3.708023 5.652589 5.092815 5.579114 3.189906 39 H 4.607732 7.257085 3.370056 7.384759 4.200471 40 H 4.708907 8.511658 2.161045 9.969475 6.012571 41 H 5.595783 9.416786 2.143682 9.809143 5.324035 42 H 1.080353 6.922711 4.875019 8.198077 3.149385 43 H 7.616010 1.079835 9.810051 2.943349 8.514810 44 H 3.134032 8.550224 5.900661 8.599104 1.080329 45 H 9.170560 2.746962 11.342242 2.161771 9.649661 46 H 7.207871 4.023326 8.800287 2.145806 6.904936 47 H 10.881954 5.078142 13.181355 3.404477 10.986243 48 H 9.309628 5.884904 11.086394 3.404585 8.693498 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805351 6.145125 8.074220 7.523540 8.389465 33 H 5.741849 4.807107 6.813713 6.044118 6.944309 34 H 7.004612 6.341960 8.210356 7.650964 8.496088 35 H 6.206996 4.750893 7.156709 5.931130 7.039577 36 H 7.668301 6.413766 8.735325 7.651634 8.729686 37 H 6.494832 5.649317 7.607937 6.895927 7.784560 38 H 6.938037 5.164380 7.776958 6.238533 7.474539 39 H 8.777684 6.964129 9.657511 8.036337 9.329511 40 H 11.147369 10.200572 12.376788 11.527570 12.552413 41 H 11.190842 9.444739 12.118786 10.519539 11.815029 42 H 9.254221 8.431753 10.364974 9.635338 10.539084 43 H 2.931798 4.299635 4.260698 5.300784 5.285370 44 H 9.803777 8.154141 10.512502 8.987098 10.140362 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406955 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257937 3.317148 0.000000 34 H 9.859983 2.596391 1.778836 0.000000 35 H 8.288802 3.058564 4.272307 4.725599 0.000000 36 H 10.016823 2.494692 4.740903 4.534349 1.776170 37 H 9.103407 2.476313 4.895687 4.856779 1.774556 38 H 8.640480 4.034845 2.565180 3.477635 3.474084 39 H 10.479691 4.295677 4.508388 4.620573 3.509664 40 H 13.911387 4.513900 6.141293 4.680250 6.475769 41 H 12.960234 5.787051 6.573645 6.163894 5.544892 42 H 11.818360 4.753976 3.635545 2.542193 6.738443 43 H 6.625762 5.158463 4.667439 5.278372 5.935438 44 H 11.123769 6.907357 4.773285 5.187207 7.119066 45 H 4.584177 6.831623 6.000084 7.059221 6.641306 46 H 4.599204 5.581949 4.261139 5.806855 3.945463 47 H 2.674588 8.949798 7.729733 9.069291 8.158045 48 H 2.675619 8.054460 6.494126 8.154313 6.174968 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974368 4.811596 0.000000 39 H 3.131731 4.675450 2.403589 0.000000 40 H 4.990389 6.194773 6.024045 4.948079 0.000000 41 H 4.508955 6.276577 4.742865 2.495743 4.297129 42 H 6.247708 7.042044 4.524317 5.262442 4.303728 43 H 6.831711 5.626787 6.640846 8.315166 9.350495 44 H 7.181757 8.308143 3.714360 4.576917 6.810726 45 H 7.951006 6.659847 7.492064 9.290213 11.199501 46 H 5.617872 5.090044 4.205335 5.936282 9.431975 47 H 9.705047 8.495827 8.823668 10.718790 13.287663 48 H 7.919589 7.341585 6.292834 8.001161 11.855569 41 42 43 44 45 41 H 0.000000 42 H 6.050899 0.000000 43 H 10.459955 7.592912 0.000000 44 H 5.556141 4.165025 9.356877 0.000000 45 H 11.634946 9.349065 2.297743 10.327107 0.000000 46 H 8.420653 7.812049 4.764500 7.317567 4.293871 47 H 13.172279 11.218709 4.718791 11.484629 2.456187 48 H 10.454770 9.996609 6.316764 8.893055 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618732303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7197291798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000357 -0.000002703 -0.000001739 2 9 0.000000247 -0.000001814 -0.000000386 3 9 -0.000000181 0.000001432 0.000000090 4 8 -0.000000175 0.000001293 0.000000444 5 7 0.000000148 -0.000000741 0.000002436 6 7 0.000000115 -0.000000236 -0.000001178 7 7 -0.000000024 0.000000410 0.000003207 8 7 0.000000083 -0.000000614 0.000004191 9 7 -0.000000283 0.000001573 -0.000000067 10 6 -0.000000004 0.000000132 0.000000061 11 6 0.000000009 -0.000000314 -0.000001410 12 6 0.000000134 -0.000000988 0.000001099 13 6 -0.000000067 0.000000478 0.000000098 14 6 -0.000000139 0.000000881 -0.000002385 15 6 0.000000069 -0.000000967 -0.000001417 16 6 0.000000056 -0.000000491 -0.000000211 17 6 -0.000000246 0.000001816 0.000000315 18 6 0.000000209 -0.000001162 -0.000001253 19 6 0.000000029 -0.000000218 -0.000000169 20 6 -0.000000286 0.000002152 0.000000323 21 6 0.000000247 -0.000001374 0.000003076 22 6 0.000000336 -0.000002436 -0.000001659 23 6 -0.000000168 0.000001127 0.000000105 24 6 0.000000027 -0.000000554 -0.000001062 25 6 -0.000000054 0.000000465 0.000004220 26 6 0.000000072 -0.000001306 -0.000001388 27 6 -0.000000120 0.000000734 -0.000000387 28 6 0.000000101 -0.000000847 -0.000000965 29 6 -0.000000385 0.000001352 -0.000000290 30 6 -0.000000191 0.000000516 -0.000000495 31 6 0.000000184 0.000001282 -0.000000428 32 1 0.000000133 -0.000001088 -0.000001738 33 1 0.000000157 -0.000001144 0.000001237 34 1 0.000000278 -0.000002020 0.000000779 35 1 -0.000000234 0.000001689 -0.000002114 36 1 -0.000000197 0.000001335 -0.000002425 37 1 -0.000000095 0.000000545 -0.000003448 38 1 -0.000000178 0.000001372 0.000001440 39 1 -0.000000352 0.000002589 0.000000490 40 1 0.000000139 -0.000001006 -0.000000355 41 1 -0.000000431 0.000003189 0.000000519 42 1 0.000000308 -0.000002277 0.000002777 43 1 0.000000428 -0.000003337 -0.000001681 44 1 -0.000000129 0.000001216 0.000004981 45 1 0.000000321 -0.000002341 -0.000001842 46 1 -0.000000163 0.000001370 -0.000000211 47 1 0.000000213 -0.000001364 -0.000001390 48 1 -0.000000299 0.000002390 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004981 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000073 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 162 163 211 259 DE= 1.41D-11 DEPred=-6.62D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00206 0.00282 0.00325 0.00491 0.00545 Eigenvalues --- 0.00697 0.01013 0.01161 0.01520 0.01714 Eigenvalues --- 0.01781 0.01853 0.01890 0.02071 0.02100 Eigenvalues --- 0.02137 0.02151 0.02179 0.02192 0.02198 Eigenvalues --- 0.02213 0.02220 0.02237 0.02264 0.02277 Eigenvalues --- 0.02282 0.02316 0.02362 0.02449 0.02496 Eigenvalues --- 0.02536 0.02778 0.03005 0.03955 0.04461 Eigenvalues --- 0.05001 0.05306 0.05569 0.05612 0.05645 Eigenvalues --- 0.05681 0.05882 0.06531 0.06787 0.07249 Eigenvalues --- 0.08084 0.08263 0.08621 0.09290 0.12530 Eigenvalues --- 0.13333 0.14589 0.15016 0.15498 0.15600 Eigenvalues --- 0.15916 0.15964 0.15992 0.16004 0.16024 Eigenvalues --- 0.16049 0.16062 0.16136 0.16439 0.16673 Eigenvalues --- 0.17540 0.19725 0.20445 0.21563 0.21856 Eigenvalues --- 0.22184 0.22668 0.22818 0.23210 0.23790 Eigenvalues --- 0.24244 0.24366 0.24458 0.24978 0.25131 Eigenvalues --- 0.25277 0.25516 0.25957 0.26668 0.27426 Eigenvalues --- 0.28359 0.29718 0.30114 0.31875 0.32421 Eigenvalues --- 0.32785 0.33642 0.33801 0.34388 0.34528 Eigenvalues --- 0.34653 0.34704 0.34836 0.35128 0.35358 Eigenvalues --- 0.35499 0.35535 0.35583 0.35594 0.35668 Eigenvalues --- 0.35744 0.35805 0.36117 0.36196 0.36902 Eigenvalues --- 0.37293 0.40026 0.41937 0.42180 0.42900 Eigenvalues --- 0.43215 0.43772 0.44903 0.45933 0.46530 Eigenvalues --- 0.46690 0.47292 0.47468 0.47771 0.47920 Eigenvalues --- 0.49226 0.49811 0.50673 0.51193 0.51450 Eigenvalues --- 0.53676 0.53686 0.55001 0.56244 0.62469 Eigenvalues --- 0.65416 0.67091 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.20559106D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05901711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 -0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 -0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 -0.00000 -0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 -0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 -0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 -0.00000 0.00000 0.00000 0.00000 2.18355 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 -0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 -0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 -0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 0.00000 0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 -0.00000 0.00000 0.00000 0.00000 2.11143 A59 2.25046 -0.00000 0.00000 -0.00000 -0.00000 2.25046 A60 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 A61 2.08456 -0.00000 0.00000 -0.00000 -0.00000 2.08456 A62 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A64 2.08373 -0.00000 0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A66 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10135 0.00000 0.00000 -0.00000 -0.00000 2.10134 A71 2.07451 -0.00000 0.00000 0.00000 0.00000 2.07451 A72 2.10685 0.00000 0.00000 -0.00000 -0.00000 2.10685 A73 2.07670 -0.00000 0.00000 -0.00000 -0.00000 2.07670 A74 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A75 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A76 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A77 2.09436 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-1.03001 D11 1.05495 -0.00000 0.00000 -0.00000 -0.00000 1.05495 D12 3.11938 -0.00000 0.00000 -0.00000 -0.00000 3.11938 D13 1.96927 -0.00000 0.00000 -0.00000 -0.00000 1.96927 D14 -2.22895 -0.00000 0.00000 -0.00000 -0.00000 -2.22896 D15 -0.16452 -0.00000 0.00000 -0.00000 -0.00000 -0.16452 D16 -0.01686 0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 0.00000 0.00000 0.00000 0.00000 -3.02801 D19 0.11924 0.00000 0.00000 0.00000 0.00000 0.11924 D20 -0.00610 0.00000 0.00000 0.00000 0.00000 -0.00610 D21 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13999 D22 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 0.00000 0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D25 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 0.00000 0.00000 0.00000 0.00000 -0.91328 D31 1.25625 -0.00000 0.00000 0.00001 0.00001 1.25625 D32 -2.98096 0.00000 0.00000 0.00001 0.00001 -2.98096 D33 -2.98384 -0.00000 0.00000 0.00000 0.00000 -2.98383 D34 -0.81431 -0.00000 0.00000 0.00000 0.00000 -0.81430 D35 1.23167 0.00000 0.00000 0.00000 0.00000 1.23167 D36 1.18259 0.00000 0.00000 0.00000 0.00000 1.18260 D37 -2.93107 -0.00000 0.00000 0.00000 0.00000 -2.93106 D38 -0.88509 0.00000 0.00000 0.00000 0.00000 -0.88509 D39 1.23355 -0.00000 0.00000 -0.00000 -0.00000 1.23354 D40 -0.85046 -0.00000 0.00000 -0.00000 -0.00000 -0.85046 D41 -2.95726 -0.00000 0.00000 -0.00000 -0.00000 -2.95726 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 0.00000 0.00000 -0.00000 -0.00000 1.20396 D44 -0.90284 0.00000 0.00000 -0.00000 -0.00000 -0.90284 D45 -0.88561 -0.00000 0.00000 -0.00000 -0.00000 -0.88562 D46 -2.96962 -0.00000 0.00000 -0.00000 -0.00000 -2.96962 D47 1.20677 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3.13439 D84 -0.00720 -0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 0.00000 0.00000 -3.12306 D87 3.13053 0.00000 0.00000 -0.00000 -0.00000 3.13053 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92874 0.00000 0.00000 0.00006 0.00006 -2.92868 D90 0.21457 0.00000 0.00000 0.00006 0.00006 0.21463 D91 0.22795 0.00000 0.00000 0.00006 0.00006 0.22801 D92 -2.91193 0.00000 0.00000 0.00006 0.00006 -2.91187 D93 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 0.00000 0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 -0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 0.00000 0.00000 0.00120 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.085768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710341 2.595254 2 9 0 -3.549837 -0.978256 1.772323 3 9 0 -6.993179 -0.952013 -1.392046 4 8 0 -0.814880 0.230108 -1.271339 5 7 0 -2.110108 2.017350 0.699242 6 7 0 1.553249 -1.056708 0.251093 7 7 0 -1.842817 2.724445 -0.423176 8 7 0 -3.649931 3.570795 0.627745 9 7 0 8.624542 1.004009 -1.667026 10 6 0 -1.512283 -0.225095 -0.138760 11 6 0 -0.879974 -1.585516 0.283932 12 6 0 -1.358433 0.815107 0.998564 13 6 0 -2.998292 -0.432519 -0.467526 14 6 0 -0.817000 -2.562789 -0.894339 15 6 0 0.486861 -1.414897 0.895939 16 6 0 -3.943199 -0.794325 0.490847 17 6 0 -3.470593 -0.256773 -1.768119 18 6 0 2.655285 -0.987990 1.077175 19 6 0 -5.286949 -0.974761 0.214098 20 6 0 -4.810331 -0.427857 -2.099014 21 6 0 -3.193790 2.528155 1.301888 22 6 0 2.412473 -1.306145 2.384751 23 6 0 -5.696813 -0.783868 -1.096150 24 6 0 3.949633 -0.574727 0.501321 25 6 0 -2.793049 3.643555 -0.419550 26 6 0 5.148116 -0.723145 1.210030 27 6 0 3.983981 -0.018740 -0.783132 28 6 0 6.352231 -0.316834 0.657979 29 6 0 5.183018 0.389039 -1.346145 30 6 0 6.372920 0.242766 -0.624797 31 6 0 7.618196 0.663597 -1.201728 32 1 0 -1.534000 -2.002955 1.054639 33 1 0 -0.303028 1.077068 1.095218 34 1 0 -1.721742 0.427237 1.949167 35 1 0 -0.154818 -2.176434 -1.669801 36 1 0 -1.811697 -2.712808 -1.320751 37 1 0 -0.436248 -3.529559 -0.556742 38 1 0 -1.005257 1.178571 -1.369882 39 1 0 -2.756048 0.014996 -2.535246 40 1 0 -5.984592 -1.252104 0.993839 41 1 0 -5.164892 -0.289036 -3.112973 42 1 0 -3.601866 2.117704 2.214120 43 1 0 3.096829 -1.312795 3.220010 44 1 0 -2.862563 4.390569 -1.196884 45 1 0 5.149729 -1.170959 2.197649 46 1 0 3.056691 0.090746 -1.332877 47 1 0 7.276210 -0.436368 1.212095 48 1 0 5.201983 0.821313 -2.340138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603195 4.266616 6.291531 0.000000 5 N 5.071074 3.492560 6.085638 2.958892 0.000000 6 N 2.560267 5.325578 8.703580 3.095438 4.803213 7 N 5.961692 4.630781 6.401663 2.828029 1.353237 8 N 7.154728 4.691902 5.976007 4.775377 2.188461 9 N 9.349833 12.805233 15.742136 9.479355 11.038967 10 C 3.851538 2.893288 5.669159 1.405815 2.467428 11 C 2.835541 3.116447 6.370362 2.391568 3.829668 12 C 3.661421 2.935490 6.370878 2.406269 1.449137 13 C 5.012199 2.370433 4.133248 2.419189 2.855185 14 C 3.922259 4.134033 6.402148 2.818228 5.018895 15 C 1.745966 4.153749 7.835824 3.016234 4.308510 16 C 5.231404 1.353050 3.587831 3.733784 3.362911 17 C 6.247536 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243947 9.959479 4.363638 5.646581 19 C 6.538403 2.333588 2.343382 4.863911 4.390947 20 C 7.394977 4.108410 2.353587 4.132988 4.593526 21 C 5.937440 3.555699 5.814139 4.190671 1.341071 22 C 1.716224 6.002643 10.141790 5.113011 5.860060 23 C 7.493173 3.588235 1.340296 4.989199 4.892311 24 C 3.982659 7.617107 11.111810 5.146909 6.593822 25 C 7.096634 5.170897 6.301277 4.036126 2.088695 26 C 4.708263 8.719842 12.419108 6.528646 7.775155 27 C 4.968184 8.013079 11.033577 4.830046 6.594014 28 C 6.082093 9.986500 13.516879 7.442372 8.778457 29 C 6.286814 9.373211 12.249910 6.000470 7.747561 30 C 6.761082 10.280962 13.441308 7.216831 8.767211 31 C 8.192487 11.673287 14.701656 8.444497 10.004311 32 H 2.777003 2.372483 6.073992 3.303616 4.076893 33 H 3.338449 3.901871 7.420362 2.565137 2.075202 34 H 3.336930 2.312708 6.391720 3.351554 2.059515 35 H 4.386448 4.980964 6.952664 2.527034 5.198399 36 H 4.789851 3.949292 5.472955 3.107546 5.152070 37 H 3.830213 4.650605 7.094704 3.845661 5.928533 38 H 5.213128 4.582602 6.355713 0.972386 2.491089 39 H 6.453401 4.491303 4.493917 2.326342 3.858572 40 H 6.945156 2.570809 2.607633 5.835572 5.078164 41 H 8.347633 5.191295 2.596876 4.752234 5.402232 42 H 5.814329 3.127757 5.824826 4.845485 2.128442 43 H 2.453392 6.810718 11.099977 6.152580 6.675053 44 H 8.044184 6.173558 6.755980 4.637670 3.129481 45 H 4.442693 8.712088 12.664283 7.040841 8.069434 46 H 4.894767 7.377753 10.103996 3.874567 5.876829 47 H 6.784173 10.854068 14.514231 8.489840 9.715283 48 H 7.107572 9.835910 12.359836 6.139584 8.008433 6 7 8 9 10 6 N 0.000000 7 N 5.126892 0.000000 8 N 6.973431 2.255306 0.000000 9 N 7.611104 10.680480 12.748218 0.000000 10 C 3.200165 2.981598 4.423330 10.324800 0.000000 11 C 2.490239 4.472453 5.863311 10.042295 1.558599 12 C 3.541228 2.429310 3.603095 10.334449 1.548933 13 C 4.650005 3.362069 4.201283 11.772538 1.536012 14 C 3.032883 5.406397 6.925539 10.122342 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546136 16 C 5.507928 4.198665 4.377102 12.877831 2.574837 17 C 5.473217 3.653243 4.519137 12.161088 2.547703 18 C 1.378992 6.022139 7.793604 6.865182 4.407849 19 C 6.840789 5.094339 4.849022 14.176873 3.864533 20 C 6.812753 4.642368 4.977043 13.517864 3.841982 21 C 6.040679 2.199887 1.322737 12.280490 3.533174 22 C 2.313651 6.499047 7.976489 7.768108 4.789623 23 C 7.379221 5.254944 5.111226 14.443808 4.328870 24 C 2.457147 6.729911 8.657639 5.389704 5.510396 25 C 6.436812 1.322013 1.355127 11.784938 4.084808 26 C 3.735491 7.964068 9.807274 4.831774 6.813825 27 C 2.838214 6.450287 8.552892 4.833434 5.537754 28 C 4.872699 8.807785 10.731162 3.509085 7.905301 29 C 4.220968 7.461123 9.593790 3.510732 6.830958 30 C 5.068041 8.584737 10.634951 2.595290 7.914010 31 C 6.469445 9.714113 11.780045 1.159790 9.235005 32 H 3.327488 4.962621 5.977131 10.938247 2.141368 33 H 2.951494 2.718515 4.199877 9.345418 2.163476 34 H 3.976319 3.304518 3.917401 10.975204 2.197464 35 H 2.803768 5.331231 7.108106 9.337686 2.827458 36 H 4.066476 5.510928 6.830770 11.083759 2.770464 37 H 3.275010 6.411617 7.883261 10.192344 3.500292 38 H 3.764304 1.996869 4.087488 9.635963 1.934687 39 H 5.242354 3.554708 4.842236 11.456429 2.710672 40 H 7.576866 5.913981 5.370756 15.019888 4.726423 41 H 7.552462 5.229939 5.584477 13.925200 4.710794 42 H 6.364400 3.227649 2.151829 12.875894 3.923150 43 H 3.355993 7.346578 8.722848 7.733454 5.805889 44 H 7.160228 2.101066 2.149709 11.985133 4.924148 45 H 4.091064 8.422505 10.118441 5.633873 7.122912 46 H 2.466971 5.636408 7.805995 5.652138 4.732990 47 H 5.836148 9.788846 11.652442 3.490276 8.894215 48 H 4.853318 7.544922 9.732644 3.492902 7.142996 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896301 3.869159 2.494555 0.000000 16 C 3.170512 3.086918 1.393641 3.849588 4.491619 17 C 3.561991 3.642070 1.394810 3.622534 4.909164 18 C 3.672101 4.400826 5.887069 4.292276 2.217468 19 C 4.449644 4.387739 2.448794 4.871438 5.830567 20 C 4.739864 4.801619 2.438290 4.685708 6.164757 21 C 4.828278 2.528849 3.454655 6.032433 5.409219 22 C 3.915571 4.543232 6.178599 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197871 6.527208 24 C 4.939033 5.509487 7.016590 5.349864 3.585024 25 C 5.612302 3.474089 4.081520 6.530612 6.170597 26 C 6.159481 6.689254 8.322417 6.587509 4.722762 27 C 5.220294 5.693077 7.001639 5.434517 4.122910 28 C 7.352159 7.800745 9.418727 7.671498 5.972013 29 C 6.581480 6.962024 8.269266 6.702062 5.507724 30 C 7.534777 7.920650 9.396826 7.722612 6.301284 31 C 8.915412 9.243598 10.698146 9.036404 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842605 1.091717 3.462004 4.179840 2.621742 34 H 2.744586 1.089074 2.865164 4.224256 3.062788 35 H 2.166127 4.185472 3.545708 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705903 4.020408 1.092515 2.726574 38 H 3.223503 2.422060 2.716991 3.776156 3.753190 39 H 3.745539 3.883468 2.129417 3.619040 4.932959 40 H 5.164520 5.067024 3.424223 5.655715 6.474240 41 H 5.619640 5.710779 3.422446 5.384835 7.020061 42 H 4.984793 2.864843 3.749556 6.270965 5.561884 43 H 4.950746 5.414069 7.177973 5.814500 3.496235 44 H 6.468158 4.457167 4.879812 7.254312 7.021538 45 H 6.339675 6.909300 8.604574 6.862904 4.847298 46 H 4.573975 5.045159 6.138847 4.715829 3.720028 47 H 8.288869 8.727476 10.410885 8.628950 6.866785 48 H 7.047607 7.361115 8.504309 7.054831 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793877 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501182 4.154201 6.828284 4.223153 4.787207 22 C 6.651572 7.277223 1.367455 8.006413 8.546604 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895893 7.766028 1.475713 9.249701 9.138943 25 C 4.674019 4.182136 7.305870 5.286766 4.844215 26 C 9.119995 9.130664 2.510378 10.485503 10.497982 27 C 8.066272 7.523133 2.483067 9.373291 8.901620 28 C 10.307852 10.118173 3.780685 11.666208 11.498527 29 C 9.384175 8.687929 3.762728 10.673074 10.054907 30 C 10.427969 9.922271 4.269927 11.753240 11.299918 31 C 11.775237 11.141325 5.705403 13.085547 12.508584 32 H 2.753704 3.842850 4.310542 3.980995 4.812567 33 H 4.137418 4.473399 3.607826 5.461304 5.725705 34 H 2.924685 4.164680 4.682051 4.205563 5.163171 35 H 4.574982 3.832639 4.105480 5.597487 4.991547 36 H 3.392016 2.997363 5.355276 4.177792 3.849480 37 H 4.569207 4.624479 4.322828 5.536288 5.579584 38 H 3.998267 2.880397 4.907305 5.047645 4.194142 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644315 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400896 4.638275 7.077423 4.050053 5.152028 43 H 7.568298 8.314303 2.211831 8.912772 9.570700 44 H 5.558718 4.721631 8.034109 6.054361 5.274928 45 H 9.259394 9.532733 2.740655 10.625310 10.872732 46 H 7.287509 6.551003 2.670796 8.552471 7.921234 47 H 11.248266 11.153820 4.655688 12.614231 12.531879 48 H 9.708713 8.758027 4.630040 10.943843 10.092818 21 22 23 24 25 21 C 0.000000 22 C 6.877837 0.000000 23 C 4.794289 8.840247 0.000000 24 C 7.829257 2.538728 9.780060 0.000000 25 C 2.089990 7.711102 5.337763 8.006601 0.000000 26 C 8.953591 3.033744 11.087590 1.400235 9.207915 27 C 7.896479 3.763314 9.716027 1.400044 7.711857 28 C 9.981738 4.413861 12.185013 2.421472 10.024066 29 C 9.042058 4.946630 10.945727 2.421408 8.664185 30 C 10.022827 5.209764 12.122483 2.794416 9.778674 31 C 11.253609 6.621349 13.393870 4.229915 10.857530 32 H 4.831873 4.222487 4.841599 5.693525 5.970051 33 H 3.241122 3.836216 6.112127 4.600681 3.883501 34 H 2.645705 4.504007 5.151885 5.938407 4.135604 35 H 6.340303 4.877272 5.742998 4.911798 6.511195 36 H 6.021305 5.792501 4.343430 6.409701 6.494503 37 H 6.910459 4.659524 5.958466 5.393189 7.551615 38 H 3.708020 5.652607 5.092818 5.579102 3.189902 39 H 4.607731 7.257093 3.370056 7.384759 4.200474 40 H 4.708910 8.511655 2.161045 9.969465 6.012578 41 H 5.595785 9.416791 2.143682 9.809144 5.324044 42 H 1.080353 6.922726 4.875019 8.198048 3.149385 43 H 7.616034 1.079835 9.810053 2.943346 8.514838 44 H 3.134033 8.550245 5.900671 8.599074 1.080329 45 H 9.170613 2.746971 11.342241 2.161771 9.649715 46 H 7.207736 4.023317 8.800274 2.145806 6.904786 47 H 10.881974 5.078146 13.181353 3.404476 10.986265 48 H 9.309493 5.884897 11.086382 3.404585 8.693344 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805346 6.145130 8.074217 7.523545 8.389466 33 H 5.741857 4.807021 6.813708 6.044034 6.944263 34 H 7.004617 6.341895 8.210350 7.650898 8.496050 35 H 6.206980 4.750946 7.156701 5.931180 7.039597 36 H 7.668287 6.413807 8.735318 7.651675 8.729703 37 H 6.494811 5.649383 7.607930 6.895993 7.784590 38 H 6.938045 5.164332 7.776959 6.238483 7.474515 39 H 8.777685 6.964125 9.657512 8.036332 9.329509 40 H 11.147365 10.200552 12.376782 11.527549 12.552399 41 H 11.190842 9.444739 12.118786 10.519539 11.815030 42 H 9.254232 8.431666 10.364970 9.635246 10.539032 43 H 2.931806 4.299624 4.260702 5.300773 5.285365 44 H 9.803790 8.154040 10.512497 8.986985 10.140301 45 H 1.084404 3.401711 2.132164 3.872103 3.385413 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257888 3.317149 0.000000 34 H 9.859941 2.596393 1.778836 0.000000 35 H 8.288825 3.058563 4.272303 4.725598 0.000000 36 H 10.016844 2.494692 4.740902 4.534351 1.776170 37 H 9.103441 2.476313 4.895685 4.856779 1.774556 38 H 8.640452 4.034845 2.565180 3.477634 3.474083 39 H 10.479689 4.295672 4.508390 4.620573 3.509666 40 H 13.911372 4.513894 6.141294 4.680249 6.475772 41 H 12.960235 5.787044 6.573647 6.163894 5.544894 42 H 11.818301 4.753977 3.635546 2.542193 6.738442 43 H 6.625757 5.158462 4.667463 5.278388 5.935430 44 H 11.123698 6.907357 4.773284 5.187207 7.119063 45 H 4.584178 6.831612 6.000128 7.059255 6.641263 46 H 4.599205 5.581958 4.261008 5.806759 3.945556 47 H 2.674588 8.949793 7.729748 9.069301 8.158023 48 H 2.675619 8.054468 6.494015 8.154225 6.175043 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811595 0.000000 39 H 3.131726 4.675448 2.403591 0.000000 40 H 4.990395 6.194774 6.024047 4.948079 0.000000 41 H 4.508952 6.276573 4.742869 2.495743 4.297129 42 H 6.247709 7.042045 4.524314 5.262440 4.303728 43 H 6.831704 5.626769 6.640867 8.315177 9.350493 44 H 7.181757 8.308141 3.714357 4.576921 6.810734 45 H 7.950968 6.659790 7.492090 9.290215 11.199502 46 H 5.617941 5.090149 4.205253 5.936275 9.431948 47 H 9.705027 8.495800 8.823680 10.718792 13.287661 48 H 7.919650 7.341678 6.292762 8.001154 11.855544 41 42 43 44 45 41 H 0.000000 42 H 6.050898 0.000000 43 H 10.459961 7.592935 0.000000 44 H 5.556152 4.165025 9.356905 0.000000 45 H 11.634943 9.349117 2.297768 10.327162 0.000000 46 H 8.420653 7.811922 4.764485 7.317413 4.293870 47 H 13.172279 11.218729 4.718800 11.484652 2.456189 48 H 10.454771 9.996481 6.316750 8.892891 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628126 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623387898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7201947335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3612 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3612 233. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000303 -0.000002661 -0.000001812 2 9 0.000000225 -0.000001809 -0.000000438 3 9 -0.000000223 0.000001445 0.000000094 4 8 -0.000000108 0.000001248 0.000000420 5 7 0.000000119 -0.000000713 0.000002426 6 7 0.000000085 -0.000000322 -0.000001195 7 7 0.000000007 0.000000436 0.000003117 8 7 0.000000159 -0.000000617 0.000004263 9 7 -0.000000205 0.000001638 -0.000000063 10 6 -0.000000044 0.000000118 0.000000111 11 6 0.000000027 -0.000000268 -0.000001389 12 6 0.000000169 -0.000001037 0.000001110 13 6 -0.000000105 0.000000477 -0.000000024 14 6 -0.000000141 0.000000857 -0.000002463 15 6 0.000000106 -0.000000924 -0.000001344 16 6 0.000000074 -0.000000504 -0.000000093 17 6 -0.000000223 0.000001810 0.000000351 18 6 0.000000083 -0.000001144 -0.000001318 19 6 0.000000047 -0.000000199 -0.000000153 20 6 -0.000000325 0.000002144 0.000000333 21 6 0.000000193 -0.000001369 0.000003104 22 6 0.000000361 -0.000002482 -0.000001546 23 6 -0.000000107 0.000001161 0.000000044 24 6 0.000000068 -0.000000556 -0.000001031 25 6 -0.000000096 0.000000358 0.000004262 26 6 0.000000236 -0.000001293 -0.000001369 27 6 -0.000000098 0.000000779 -0.000000535 28 6 0.000000052 -0.000000723 -0.000001114 29 6 -0.000000126 0.000001285 -0.000000175 30 6 -0.000000025 0.000000609 -0.000000574 31 6 -0.000000301 0.000001089 -0.000000260 32 1 0.000000154 -0.000001092 -0.000001736 33 1 0.000000171 -0.000001151 0.000001247 34 1 0.000000268 -0.000002006 0.000000768 35 1 -0.000000237 0.000001686 -0.000002110 36 1 -0.000000185 0.000001342 -0.000002419 37 1 -0.000000104 0.000000551 -0.000003453 38 1 -0.000000195 0.000001401 0.000001438 39 1 -0.000000347 0.000002577 0.000000501 40 1 0.000000128 -0.000001002 -0.000000349 41 1 -0.000000435 0.000003196 0.000000510 42 1 0.000000307 -0.000002228 0.000002760 43 1 0.000000452 -0.000003331 -0.000001680 44 1 -0.000000125 0.000001216 0.000004984 45 1 0.000000294 -0.000002305 -0.000001802 46 1 -0.000000170 0.000001293 -0.000000248 47 1 0.000000160 -0.000001298 -0.000001351 48 1 -0.000000321 0.000002316 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004984 RMS 0.000001366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000033 Search for a local minimum. Step number 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 162 163 211 260 DE= 1.27D-11 DEPred=-4.09D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00206 0.00261 0.00284 0.00495 0.00545 Eigenvalues --- 0.00695 0.01012 0.01163 0.01514 0.01712 Eigenvalues --- 0.01761 0.01822 0.01883 0.02060 0.02099 Eigenvalues --- 0.02138 0.02151 0.02179 0.02192 0.02198 Eigenvalues --- 0.02213 0.02220 0.02237 0.02264 0.02276 Eigenvalues --- 0.02282 0.02314 0.02349 0.02406 0.02494 Eigenvalues --- 0.02535 0.02776 0.02912 0.03960 0.04413 Eigenvalues --- 0.04995 0.05308 0.05571 0.05614 0.05647 Eigenvalues --- 0.05682 0.05882 0.06530 0.06792 0.07275 Eigenvalues --- 0.08079 0.08263 0.08649 0.09290 0.12526 Eigenvalues --- 0.13338 0.14600 0.15022 0.15501 0.15596 Eigenvalues --- 0.15921 0.15963 0.15991 0.16004 0.16024 Eigenvalues --- 0.16049 0.16064 0.16138 0.16447 0.16649 Eigenvalues --- 0.17502 0.19733 0.20540 0.21551 0.21850 Eigenvalues --- 0.22157 0.22666 0.22830 0.23208 0.23786 Eigenvalues --- 0.24248 0.24383 0.24458 0.24977 0.25128 Eigenvalues --- 0.25280 0.25516 0.25963 0.26661 0.27431 Eigenvalues --- 0.28372 0.29729 0.30165 0.31867 0.32433 Eigenvalues --- 0.32813 0.33671 0.33810 0.34392 0.34529 Eigenvalues --- 0.34658 0.34714 0.34839 0.35161 0.35364 Eigenvalues --- 0.35500 0.35537 0.35587 0.35617 0.35669 Eigenvalues --- 0.35747 0.35822 0.36124 0.36195 0.36990 Eigenvalues --- 0.37319 0.40078 0.41997 0.42185 0.42892 Eigenvalues --- 0.43229 0.43809 0.44945 0.45928 0.46524 Eigenvalues --- 0.46710 0.47292 0.47457 0.47770 0.47924 Eigenvalues --- 0.49248 0.49807 0.50695 0.51266 0.51484 Eigenvalues --- 0.53676 0.53701 0.55012 0.56272 0.62519 Eigenvalues --- 0.65422 0.67241 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.94335655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06155453D-03 Quartic linear search produced a step of -0.70349. Iteration 1 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 -0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 0.00000 -0.00000 2.04157 R39 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 -0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 -0.00000 0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 -0.00000 0.00000 -0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 -0.00000 -0.00000 0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 -0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 -0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00349 A46 2.07275 0.00000 -0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 -0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 -0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 -0.00000 -0.00000 0.00000 -0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 -0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 -0.00000 -0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A63 2.12179 -0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 0.00000 0.00000 -0.00000 0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 0.00000 0.00000 -0.00000 0.00000 2.00346 A67 2.12352 -0.00000 -0.00000 -0.00000 -0.00000 2.12352 A68 2.15619 -0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10134 -0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 0.00000 0.00000 0.00000 2.10685 A73 2.07670 0.00000 0.00000 0.00000 0.00000 2.07670 A74 2.09964 0.00000 -0.00000 -0.00000 -0.00000 2.09964 A75 2.08892 0.00000 0.00000 -0.00000 0.00000 2.08892 A76 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A77 2.09436 0.00000 0.00000 -0.00000 0.00000 2.09436 A78 2.08926 0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 -0.00000 -0.00000 0.00000 -0.00000 2.10007 A80 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 0.00000 -0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A84 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14111 0.00000 0.00000 -0.00001 -0.00000 3.14111 D3 -0.00556 -0.00000 -0.00000 0.00000 0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12240 D5 -2.83762 0.00000 -0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75214 -0.00000 -0.00000 -0.00000 -0.00000 -0.75215 D7 1.36228 -0.00000 -0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 -0.00000 0.00000 -0.00000 0.00000 3.03667 D9 0.01063 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 0.00000 -0.00000 -0.00000 -0.00000 -3.13020 D102 0.02508 0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 -0.00000 0.00000 0.00000 0.00000 -0.00739 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 0.00000 0.00000 0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.475882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757860 -1.710289 2.595259 2 9 0 -3.549846 -0.978283 1.772309 3 9 0 -6.993168 -0.952035 -1.392081 4 8 0 -0.814881 0.230147 -1.271318 5 7 0 -2.110142 2.017351 0.699275 6 7 0 1.553259 -1.056698 0.251090 7 7 0 -1.842852 2.724462 -0.423134 8 7 0 -3.649982 3.570780 0.627787 9 7 0 8.624571 1.003919 -1.667060 10 6 0 -1.512287 -0.225077 -0.138750 11 6 0 -0.879966 -1.585497 0.283928 12 6 0 -1.358456 0.815112 0.998587 13 6 0 -2.998291 -0.432513 -0.467529 14 6 0 -0.816981 -2.562756 -0.894354 15 6 0 0.486866 -1.414872 0.895939 16 6 0 -3.943202 -0.794340 0.490834 17 6 0 -3.470586 -0.256755 -1.768122 18 6 0 2.655292 -0.987970 1.077175 19 6 0 -5.286948 -0.974786 0.214074 20 6 0 -4.810320 -0.427848 -2.099029 21 6 0 -3.193833 2.528137 1.301920 22 6 0 2.412475 -1.306104 2.384755 23 6 0 -5.696805 -0.783881 -1.096175 24 6 0 3.949644 -0.574727 0.501317 25 6 0 -2.793094 3.643562 -0.419502 26 6 0 5.148120 -0.723094 1.210050 27 6 0 3.984006 -0.018812 -0.783168 28 6 0 6.352239 -0.316807 0.657992 29 6 0 5.183047 0.388944 -1.346187 30 6 0 6.372941 0.242721 -0.624816 31 6 0 7.618221 0.663528 -1.201754 32 1 0 -1.533989 -2.002951 1.054629 33 1 0 -0.303054 1.077084 1.095251 34 1 0 -1.721766 0.427227 1.949183 35 1 0 -0.154802 -2.176385 -1.669811 36 1 0 -1.811676 -2.712781 -1.320769 37 1 0 -0.436219 -3.529525 -0.556768 38 1 0 -1.005269 1.178608 -1.369853 39 1 0 -2.756039 0.015030 -2.535242 40 1 0 -5.984593 -1.252146 0.993807 41 1 0 -5.164876 -0.289019 -3.112988 42 1 0 -3.601910 2.117671 2.214145 43 1 0 3.096827 -1.312747 3.220016 44 1 0 -2.862612 4.390584 -1.196828 45 1 0 5.149723 -1.170850 2.197696 46 1 0 3.056722 0.090637 -1.332931 47 1 0 7.276211 -0.436302 1.212128 48 1 0 5.202022 0.821163 -2.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446281 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603176 4.266616 6.291532 0.000000 5 N 5.071045 3.492560 6.085636 2.958891 0.000000 6 N 2.560267 5.325592 8.703584 3.095445 4.803244 7 N 5.961663 4.630780 6.401659 2.828029 1.353237 8 N 7.154699 4.691901 5.976003 4.775378 2.188461 9 N 9.349835 12.805265 15.742145 9.479376 11.039051 10 C 3.851524 2.893288 5.669159 1.405815 2.467428 11 C 2.835542 3.116448 6.370363 2.391567 3.829669 12 C 3.661394 2.935491 6.370878 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855183 14 C 3.922273 4.134029 6.402143 2.818228 5.018894 15 C 1.745966 4.153755 7.835826 3.016229 4.308513 16 C 5.231401 1.353049 3.587831 3.733785 3.362910 17 C 6.247529 3.614075 3.610181 2.745298 3.620831 18 C 2.535068 6.243961 9.959483 4.363638 5.646604 19 C 6.538403 2.333588 2.343382 4.863912 4.390945 20 C 7.394973 4.108410 2.353587 4.132989 4.593524 21 C 5.937412 3.555699 5.814137 4.190672 1.341071 22 C 1.716224 6.002651 10.141793 5.112999 5.860056 23 C 7.493172 3.588235 1.340296 4.989200 4.892309 24 C 3.982660 7.617128 11.111816 5.146917 6.593866 25 C 7.096604 5.170896 6.301273 4.036127 2.088695 26 C 4.708263 8.719855 12.419113 6.528647 7.775172 27 C 4.968187 8.013113 11.033586 4.830071 6.594106 28 C 6.082094 9.986517 13.516885 7.442379 8.778490 29 C 6.286816 9.373247 12.249920 6.000497 7.747660 30 C 6.761084 10.280990 13.441317 7.216848 8.767281 31 C 8.192489 11.673317 14.701665 8.444517 10.004389 32 H 2.777006 2.372486 6.073998 3.303616 4.076893 33 H 3.338415 3.901871 7.420362 2.565136 2.075202 34 H 3.336905 2.312709 6.391720 3.351554 2.059515 35 H 4.386459 4.980960 6.952655 2.527033 5.198398 36 H 4.789862 3.949285 5.472949 3.107550 5.152068 37 H 3.830238 4.650603 7.094701 3.845660 5.928533 38 H 5.213105 4.582602 6.355712 0.972386 2.491089 39 H 6.453391 4.491303 4.493917 2.326344 3.858572 40 H 6.945158 2.570809 2.607633 5.835573 5.078162 41 H 8.347629 5.191295 2.596876 4.752235 5.402230 42 H 5.814304 3.127757 5.824826 4.845486 2.128442 43 H 2.453391 6.810725 11.099980 6.152566 6.675044 44 H 8.044154 6.173557 6.755975 4.637671 3.129481 45 H 4.442692 8.712092 12.664288 7.040835 8.069420 46 H 4.894771 7.377795 10.104007 3.874606 5.876953 47 H 6.784172 10.854080 14.514237 8.489842 9.715300 48 H 7.107575 9.835953 12.359847 6.139620 8.008560 6 7 8 9 10 6 N 0.000000 7 N 5.126921 0.000000 8 N 6.973461 2.255306 0.000000 9 N 7.611103 10.680569 12.748323 0.000000 10 C 3.200178 2.981598 4.423330 10.324827 0.000000 11 C 2.490238 4.472453 5.863312 10.042293 1.558599 12 C 3.541257 2.429310 3.603095 10.334512 1.548933 13 C 4.650014 3.362067 4.201282 11.772558 1.536012 14 C 3.032868 5.406397 6.925537 10.122309 2.553258 15 C 1.296654 4.929668 6.483992 8.868018 2.546136 16 C 5.507938 4.198663 4.377101 12.877855 2.574836 17 C 5.473221 3.653240 4.519136 12.161099 2.547703 18 C 1.378992 6.022158 7.793628 6.865183 4.407857 19 C 6.840797 5.094336 4.849019 14.176893 3.864532 20 C 6.812756 4.642364 4.977041 13.517871 3.841982 21 C 6.040709 2.199887 1.322737 12.280584 3.533174 22 C 2.313651 6.499039 7.976485 7.768111 4.789619 23 C 7.379226 5.254941 5.111223 14.443820 4.328870 24 C 2.457147 6.729953 8.657687 5.389705 5.510412 25 C 6.436840 1.322013 1.355127 11.785040 4.084808 26 C 3.735495 7.964083 9.807292 4.831775 6.813832 27 C 2.838209 6.450384 8.552996 4.833434 5.537785 28 C 4.872701 8.807818 10.731200 3.509085 7.905313 29 C 4.220965 7.461229 9.593908 3.510732 6.830991 30 C 5.068041 8.584810 10.635035 2.595290 7.914033 31 C 6.469444 9.714196 11.780142 1.159790 9.235030 32 H 3.327487 4.962622 5.977132 10.938244 2.141369 33 H 2.951530 2.718515 4.199877 9.345491 2.163476 34 H 3.976347 3.304518 3.917401 10.975266 2.197464 35 H 2.803754 5.331231 7.108104 9.337651 2.827458 36 H 4.066465 5.510928 6.830767 11.083728 2.770464 37 H 3.274986 6.411617 7.883260 10.192290 3.500291 38 H 3.764321 1.996869 4.087488 9.636008 1.934687 39 H 5.242356 3.554706 4.842236 11.456436 2.710672 40 H 7.576875 5.913979 5.370754 15.019910 4.726423 41 H 7.552463 5.229935 5.584474 13.925202 4.710795 42 H 6.364430 3.227649 2.151829 12.875986 3.923151 43 H 3.355993 7.346566 8.722839 7.733460 5.805883 44 H 7.160256 2.101066 2.149709 11.985240 4.924148 45 H 4.091071 8.422489 10.118423 5.633872 7.122910 46 H 2.466962 5.636541 7.806132 5.652138 4.733032 47 H 5.836152 9.788862 11.652462 3.490277 8.894222 48 H 4.853312 7.545062 9.732797 3.492902 7.143036 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078673 0.000000 15 C 1.507282 2.896305 3.869160 2.494555 0.000000 16 C 3.170513 3.086918 1.393641 3.849584 4.491622 17 C 3.561991 3.642070 1.394810 3.622530 4.909163 18 C 3.672101 4.400847 5.887075 4.292268 2.217468 19 C 4.449645 4.387738 2.448794 4.871433 5.830570 20 C 4.739865 4.801619 2.438290 4.685704 6.164757 21 C 4.828279 2.528849 3.454654 6.032432 5.409223 22 C 3.915571 4.543230 6.178598 4.770861 2.436467 23 C 5.074369 5.076030 2.792961 5.197866 6.527209 24 C 4.939033 5.509524 7.016601 5.349848 3.585025 25 C 5.612302 3.474089 4.081519 6.530611 6.170598 26 C 6.159485 6.689269 8.322423 6.587511 4.722765 27 C 5.220289 5.693152 7.001661 5.434472 4.122908 28 C 7.352161 7.800772 9.418737 7.671491 5.972015 29 C 6.581476 6.962101 8.269289 6.702017 5.507722 30 C 7.534776 7.920704 9.396844 7.722585 6.301284 31 C 8.915411 9.243658 10.698165 9.036373 7.718568 32 H 1.093615 2.824081 2.632000 2.150818 2.110658 33 H 2.842607 1.091717 3.462004 4.179843 2.621745 34 H 2.744588 1.089074 2.865165 4.224256 3.062795 35 H 2.166128 4.185473 3.545702 1.090457 2.752220 36 H 2.171153 4.246275 2.708450 1.092591 3.446978 37 H 2.164007 4.705903 4.020406 1.092515 2.726573 38 H 3.223503 2.422061 2.716990 3.776156 3.753188 39 H 3.745539 3.883468 2.129417 3.619038 4.932957 40 H 5.164521 5.067024 3.424223 5.655711 6.474245 41 H 5.619640 5.710779 3.422446 5.384831 7.020060 42 H 4.984794 2.864844 3.749556 6.270964 5.561890 43 H 4.950746 5.414063 7.177971 5.814504 3.496235 44 H 6.468159 4.457167 4.879810 7.254311 7.021539 45 H 6.339684 6.909291 8.604575 6.862925 4.847304 46 H 4.573967 5.045259 6.138876 4.715763 3.720024 47 H 8.288873 8.727492 10.410892 8.628953 6.866788 48 H 7.047599 7.361211 8.504337 7.054770 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627323 6.793878 0.000000 19 C 1.383767 2.782775 7.989011 0.000000 20 C 2.755649 1.390561 8.132489 2.424202 0.000000 21 C 3.501181 4.154200 6.828308 4.223151 4.787205 22 C 6.651576 7.277220 1.367455 8.006418 8.546602 23 C 2.365128 2.384413 8.632650 1.386066 1.385038 24 C 7.895908 7.766033 1.475713 9.249713 9.138946 25 C 4.674017 4.182134 7.305892 5.286763 4.844212 26 C 9.120004 9.130667 2.510379 10.485512 10.497985 27 C 8.066297 7.523144 2.483067 9.373311 8.901628 28 C 10.307864 10.118178 3.780686 11.666219 11.498531 29 C 9.384201 8.687942 3.762728 10.673096 10.054915 30 C 10.427989 9.922280 4.269928 11.753257 11.299924 31 C 11.775260 11.141335 5.705404 13.085566 12.508591 32 H 2.753709 3.842855 4.310542 3.981000 4.812572 33 H 4.137418 4.473398 3.607852 5.461304 5.725704 34 H 2.924686 4.164680 4.682075 4.205564 5.163171 35 H 4.574976 3.832632 4.105472 5.597480 4.991538 36 H 3.392009 2.997361 5.355270 4.177785 3.849477 37 H 4.569205 4.624477 4.322813 5.536286 5.579581 38 H 3.998266 2.880395 4.907313 5.047643 4.194140 39 H 3.349862 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644326 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400896 4.638275 7.077450 4.050053 5.152028 43 H 7.568301 8.314298 2.211832 8.912777 9.570698 44 H 5.558716 4.721628 8.034128 6.054357 5.274924 45 H 9.259396 9.532734 2.740656 10.625314 10.872735 46 H 7.287540 6.551017 2.670796 8.552496 7.921243 47 H 11.248275 11.153823 4.655689 12.614239 12.531882 48 H 9.708746 8.758043 4.630040 10.943868 10.092828 21 22 23 24 25 21 C 0.000000 22 C 6.877836 0.000000 23 C 4.794287 8.840249 0.000000 24 C 7.829304 2.538729 9.780067 0.000000 25 C 2.089990 7.711096 5.337759 8.006646 0.000000 26 C 8.953610 3.033741 11.087595 1.400236 9.207932 27 C 7.896576 3.763319 9.716039 1.400044 7.711960 28 C 9.981775 4.413860 12.185020 2.421473 10.024102 29 C 9.042165 4.946635 10.945740 2.421408 8.664301 30 C 10.022904 5.209767 12.122494 2.794416 9.778756 31 C 11.253696 6.621352 13.393882 4.229916 10.857624 32 H 4.831873 4.222488 4.841604 5.693524 5.970052 33 H 3.241121 3.836210 6.112126 4.600726 3.883501 34 H 2.645705 4.504010 5.151885 5.938444 4.135604 35 H 6.340302 4.877275 5.742989 4.911781 6.511193 36 H 6.021302 5.792503 4.343424 6.409686 6.494502 37 H 6.910458 4.659529 5.958464 5.393160 7.551615 38 H 3.708020 5.652596 5.092816 5.579124 3.189903 39 H 4.607731 7.257086 3.370056 7.384761 4.200473 40 H 4.708908 8.511662 2.161045 9.969479 6.012575 41 H 5.595784 9.416788 2.143682 9.809144 5.324040 42 H 1.080353 6.922728 4.875018 8.198095 3.149385 43 H 7.616028 1.079835 9.810055 2.943348 8.514826 44 H 3.134033 8.550236 5.900667 8.599119 1.080329 45 H 9.170597 2.746965 11.342245 2.161771 9.649696 46 H 7.207863 4.023323 8.800289 2.145806 6.904924 47 H 10.881994 5.078144 13.181359 3.404477 10.986283 48 H 9.309630 5.884902 11.086397 3.404585 8.693498 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399678 1.399144 0.000000 31 C 3.720339 3.721334 2.454064 2.454858 1.435500 32 H 6.805348 6.145126 8.074217 7.523540 8.389464 33 H 5.741874 4.807113 6.813740 6.044127 6.944329 34 H 7.004633 6.341966 8.210378 7.650972 8.496104 35 H 6.206983 4.750894 7.156695 5.931129 7.039568 36 H 7.668289 6.413767 8.735312 7.651633 8.729679 37 H 6.494809 5.649315 7.607914 6.895922 7.784544 38 H 6.938052 5.164386 7.776975 6.238540 7.474553 39 H 8.777686 6.964131 9.657515 8.036340 9.329515 40 H 11.147374 10.200575 12.376795 11.527573 12.552418 41 H 11.190843 9.444740 12.118787 10.519541 11.815031 42 H 9.254252 8.431760 10.365007 9.635348 10.539107 43 H 2.931801 4.299632 4.260700 5.300781 5.285370 44 H 9.803805 8.154145 10.512534 8.987106 10.140385 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796139 0.000000 33 H 8.257958 3.317148 0.000000 34 H 9.860000 2.596393 1.778836 0.000000 35 H 8.288793 3.058564 4.272308 4.725600 0.000000 36 H 10.016815 2.494691 4.740904 4.534349 1.776170 37 H 9.103390 2.476313 4.895687 4.856780 1.774556 38 H 8.640495 4.034845 2.565181 3.477635 3.474082 39 H 10.479696 4.295676 4.508390 4.620574 3.509659 40 H 13.911393 4.513899 6.141294 4.680249 6.475766 41 H 12.960237 5.787050 6.573647 6.163895 5.544885 42 H 11.818386 4.753978 3.635546 2.542194 6.738441 43 H 6.625762 5.158463 4.667453 5.278386 5.935434 44 H 11.123796 6.907358 4.773285 5.187207 7.119062 45 H 4.584178 6.831618 6.000115 7.059247 6.641288 46 H 4.599205 5.581952 4.261132 5.806851 3.945475 47 H 2.674589 8.949794 7.729765 9.069318 8.158028 48 H 2.675619 8.054462 6.494129 8.154316 6.174973 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811595 0.000000 39 H 3.131728 4.675446 2.403590 0.000000 40 H 4.990386 6.194772 6.024045 4.948079 0.000000 41 H 4.508950 6.276571 4.742866 2.495743 4.297129 42 H 6.247706 7.042044 4.524315 5.262440 4.303728 43 H 6.831707 5.626777 6.640854 8.315169 9.350501 44 H 7.181757 8.308141 3.714358 4.576919 6.810731 45 H 7.950989 6.659818 7.492081 9.290215 11.199507 46 H 5.617882 5.090054 4.205332 5.936284 9.431976 47 H 9.705030 8.495799 8.823688 10.718793 13.287671 48 H 7.919593 7.341587 6.292838 8.001164 11.855572 41 42 43 44 45 41 H 0.000000 42 H 6.050898 0.000000 43 H 10.459957 7.592932 0.000000 44 H 5.556148 4.165025 9.356891 0.000000 45 H 11.634945 9.349103 2.297751 10.327142 0.000000 46 H 8.420655 7.812042 4.764496 7.317554 4.293871 47 H 13.172280 11.218749 4.718795 11.484670 2.456187 48 H 10.454773 9.996612 6.316761 8.893053 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833314 0.0628121 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7611613146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7190172761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.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 -0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3367 3148. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000355 -0.000002776 -0.000001977 2 9 0.000000229 -0.000001789 -0.000000470 3 9 -0.000000274 0.000001458 0.000000072 4 8 -0.000000246 0.000001336 0.000000405 5 7 -0.000000052 -0.000000573 0.000002516 6 7 -0.000000411 -0.000000349 -0.000001194 7 7 -0.000000089 0.000000221 0.000003250 8 7 0.000000024 -0.000000541 0.000004376 9 7 -0.000000183 0.000001690 -0.000000068 10 6 -0.000000051 0.000000003 0.000000100 11 6 0.000000151 -0.000000258 -0.000001251 12 6 0.000000126 -0.000000993 0.000001102 13 6 -0.000000167 0.000000439 0.000000113 14 6 -0.000000142 0.000000849 -0.000002358 15 6 0.000000185 -0.000000988 -0.000001474 16 6 0.000000235 -0.000000463 -0.000000296 17 6 -0.000000152 0.000001773 0.000000452 18 6 0.000000218 -0.000001190 -0.000001284 19 6 0.000000047 -0.000000190 -0.000000095 20 6 -0.000000247 0.000002173 0.000000249 21 6 0.000000488 -0.000001566 0.000003116 22 6 0.000000262 -0.000002421 -0.000001339 23 6 -0.000000164 0.000001135 0.000000126 24 6 0.000000156 -0.000000527 -0.000001050 25 6 0.000000042 0.000000484 0.000004045 26 6 0.000000383 -0.000001447 -0.000001368 27 6 -0.000000063 0.000000983 -0.000000609 28 6 0.000000124 -0.000000592 -0.000001391 29 6 0.000000060 0.000001323 -0.000000126 30 6 -0.000000044 0.000000575 -0.000000504 31 6 -0.000000489 0.000001006 -0.000000158 32 1 0.000000157 -0.000000992 -0.000001792 33 1 0.000000115 -0.000001164 0.000001227 34 1 0.000000301 -0.000001948 0.000000713 35 1 -0.000000258 0.000001660 -0.000002107 36 1 -0.000000197 0.000001333 -0.000002443 37 1 -0.000000108 0.000000547 -0.000003471 38 1 -0.000000142 0.000001367 0.000001422 39 1 -0.000000354 0.000002564 0.000000480 40 1 0.000000115 -0.000000977 -0.000000345 41 1 -0.000000444 0.000003184 0.000000499 42 1 0.000000354 -0.000002203 0.000002726 43 1 0.000000513 -0.000003318 -0.000001641 44 1 -0.000000159 0.000001233 0.000004967 45 1 0.000000268 -0.000002386 -0.000001807 46 1 -0.000000230 0.000001313 -0.000000239 47 1 0.000000108 -0.000001340 -0.000001377 48 1 -0.000000349 0.000002346 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004967 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000097 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 162 163 211 261 DE= -1.77D-11 DEPred=-1.48D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00205 0.00273 0.00486 0.00524 0.00649 Eigenvalues --- 0.00688 0.01016 0.01164 0.01521 0.01703 Eigenvalues --- 0.01775 0.01820 0.01886 0.02064 0.02101 Eigenvalues --- 0.02140 0.02150 0.02178 0.02191 0.02199 Eigenvalues --- 0.02213 0.02221 0.02237 0.02264 0.02276 Eigenvalues --- 0.02283 0.02312 0.02364 0.02421 0.02499 Eigenvalues --- 0.02534 0.02773 0.02938 0.03961 0.04474 Eigenvalues --- 0.05002 0.05301 0.05557 0.05613 0.05644 Eigenvalues --- 0.05682 0.05897 0.06543 0.06810 0.07253 Eigenvalues --- 0.08084 0.08263 0.08608 0.09289 0.12507 Eigenvalues --- 0.13342 0.14614 0.14954 0.15508 0.15610 Eigenvalues --- 0.15922 0.15967 0.15992 0.16004 0.16030 Eigenvalues --- 0.16050 0.16063 0.16140 0.16455 0.16671 Eigenvalues --- 0.17567 0.19754 0.20098 0.21569 0.21853 Eigenvalues --- 0.22220 0.22671 0.22845 0.23206 0.23790 Eigenvalues --- 0.24247 0.24311 0.24466 0.24977 0.25125 Eigenvalues --- 0.25289 0.25522 0.25980 0.26646 0.27436 Eigenvalues --- 0.28398 0.29770 0.30058 0.31888 0.32432 Eigenvalues --- 0.32797 0.33621 0.33805 0.34398 0.34528 Eigenvalues --- 0.34648 0.34711 0.34828 0.35145 0.35382 Eigenvalues --- 0.35499 0.35531 0.35586 0.35614 0.35668 Eigenvalues --- 0.35751 0.35818 0.36122 0.36192 0.36986 Eigenvalues --- 0.37253 0.40109 0.42008 0.42190 0.42924 Eigenvalues --- 0.43212 0.43823 0.44933 0.45898 0.46487 Eigenvalues --- 0.46703 0.47259 0.47447 0.47812 0.47921 Eigenvalues --- 0.49035 0.49872 0.50554 0.51314 0.51479 Eigenvalues --- 0.53650 0.53677 0.55033 0.56227 0.62417 Eigenvalues --- 0.65372 0.67264 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.48197314D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04541682D-03 Quartic linear search produced a step of -0.27180. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65661 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 0.00000 -0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 -0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.450507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710314 2.595252 2 9 0 -3.549842 -0.978255 1.772318 3 9 0 -6.993177 -0.952017 -1.392059 4 8 0 -0.814883 0.230130 -1.271331 5 7 0 -2.110127 2.017349 0.699260 6 7 0 1.553256 -1.056710 0.251086 7 7 0 -1.842849 2.724448 -0.423159 8 7 0 -3.649955 3.570790 0.627783 9 7 0 8.624558 1.003980 -1.667028 10 6 0 -1.512286 -0.225085 -0.138757 11 6 0 -0.879969 -1.585507 0.283924 12 6 0 -1.358443 0.815109 0.998574 13 6 0 -2.998292 -0.432515 -0.467528 14 6 0 -0.816990 -2.562767 -0.894357 15 6 0 0.486864 -1.414887 0.895933 16 6 0 -3.943201 -0.794324 0.490842 17 6 0 -3.470590 -0.256771 -1.768122 18 6 0 2.655290 -0.987989 1.077171 19 6 0 -5.286950 -0.974762 0.214090 20 6 0 -4.810327 -0.427859 -2.099021 21 6 0 -3.193804 2.528150 1.301919 22 6 0 2.412473 -1.306131 2.384749 23 6 0 -5.696811 -0.783870 -1.096159 24 6 0 3.949641 -0.574736 0.501316 25 6 0 -2.793083 3.643556 -0.419521 26 6 0 5.148118 -0.723110 1.210047 27 6 0 3.984000 -0.018800 -0.783160 28 6 0 6.352234 -0.316807 0.657996 29 6 0 5.183040 0.388973 -1.346171 30 6 0 6.372933 0.242744 -0.624802 31 6 0 7.618211 0.663571 -1.201732 32 1 0 -1.533993 -2.002958 1.054626 33 1 0 -0.303040 1.077078 1.095228 34 1 0 -1.721747 0.427232 1.949175 35 1 0 -0.154814 -2.176399 -1.669817 36 1 0 -1.811687 -2.712792 -1.320768 37 1 0 -0.436228 -3.529537 -0.556771 38 1 0 -1.005271 1.178590 -1.369872 39 1 0 -2.756044 0.014999 -2.535248 40 1 0 -5.984595 -1.252106 0.993830 41 1 0 -5.164885 -0.289040 -3.112982 42 1 0 -3.601869 2.117695 2.214153 43 1 0 3.096826 -1.312778 3.220010 44 1 0 -2.862609 4.390571 -1.196853 45 1 0 5.149723 -1.170882 2.197685 46 1 0 3.056716 0.090654 -1.332920 47 1 0 7.276207 -0.436306 1.212129 48 1 0 5.202012 0.821210 -2.340180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749411 4.676593 0.000000 4 O 4.603183 4.266614 6.291531 0.000000 5 N 5.071055 3.492546 6.085633 2.958892 0.000000 6 N 2.560267 5.325590 8.703585 3.095447 4.803236 7 N 5.961677 4.630761 6.401643 2.828026 1.353237 8 N 7.154706 4.691887 5.976009 4.775383 2.188460 9 N 9.349834 12.805248 15.742147 9.479370 11.039009 10 C 3.851528 2.893287 5.669158 1.405815 2.467428 11 C 2.835541 3.116455 6.370363 2.391567 3.829669 12 C 3.661403 2.935484 6.370878 2.406268 1.449137 13 C 5.012191 2.370433 4.133248 2.419189 2.855183 14 C 3.922269 4.134043 6.402148 2.818224 5.018893 15 C 1.745966 4.153756 7.835825 3.016232 4.308513 16 C 5.231399 1.353050 3.587831 3.733784 3.362902 17 C 6.247527 3.614075 3.610181 2.745297 3.620837 18 C 2.535068 6.243956 9.959483 4.363642 5.646599 19 C 6.538400 2.333588 2.343382 4.863911 4.390937 20 C 7.394969 4.108410 2.353587 4.132989 4.593528 21 C 5.937417 3.555688 5.814148 4.190677 1.341070 22 C 1.716224 6.002647 10.141791 5.113007 5.860060 23 C 7.493168 3.588235 1.340296 4.989199 4.892307 24 C 3.982660 7.617120 11.111817 5.146919 6.593851 25 C 7.096616 5.170878 6.301262 4.036128 2.088695 26 C 4.708263 8.719848 12.419113 6.528650 7.775161 27 C 4.968186 8.013102 11.033588 4.830068 6.594078 28 C 6.082094 9.986508 13.516886 7.442379 8.778471 29 C 6.286815 9.373233 12.249922 6.000492 7.747624 30 C 6.761083 10.280977 13.441318 7.216845 8.767250 31 C 8.192488 11.673302 14.701667 8.444512 10.004352 32 H 2.777004 2.372497 6.073996 3.303616 4.076897 33 H 3.338433 3.901868 7.420361 2.565133 2.075203 34 H 3.336909 2.312705 6.391724 3.351553 2.059514 35 H 4.386459 4.980970 6.952659 2.527027 5.198394 36 H 4.789857 3.949302 5.472956 3.107548 5.152069 37 H 3.830230 4.650622 7.094708 3.845656 5.928533 38 H 5.213118 4.582596 6.355706 0.972386 2.491091 39 H 6.453390 4.491302 4.493917 2.326344 3.858583 40 H 6.945155 2.570809 2.607634 5.835572 5.078150 41 H 8.347625 5.191294 2.596876 4.752235 5.402237 42 H 5.814303 3.127752 5.824849 4.845492 2.128442 43 H 2.453391 6.810720 11.099977 6.152574 6.675050 44 H 8.044168 6.173537 6.755956 4.637672 3.129482 45 H 4.442693 8.712088 12.664287 7.040840 8.069419 46 H 4.894769 7.377783 10.104009 3.874600 5.876919 47 H 6.784172 10.854071 14.514237 8.489843 9.715283 48 H 7.107573 9.835937 12.359850 6.139612 8.008516 6 7 8 9 10 6 N 0.000000 7 N 5.126918 0.000000 8 N 6.973454 2.255306 0.000000 9 N 7.611106 10.680536 12.748269 0.000000 10 C 3.200176 2.981593 4.423334 10.324816 0.000000 11 C 2.490238 4.472450 5.863315 10.042296 1.558599 12 C 3.541247 2.429310 3.603095 10.334477 1.548933 13 C 4.650012 3.362057 4.201288 11.772552 1.536012 14 C 3.032872 5.406390 6.925541 10.122329 2.553257 15 C 1.296653 4.929671 6.483992 8.868019 2.546137 16 C 5.507937 4.198646 4.377096 12.877845 2.574836 17 C 5.473219 3.653236 4.519155 12.161099 2.547703 18 C 1.378992 6.022162 7.793622 6.865182 4.407856 19 C 6.840797 5.094317 4.849015 14.176886 3.864532 20 C 6.812755 4.642356 4.977059 13.517874 3.841982 21 C 6.040699 2.199887 1.322737 12.280530 3.533179 22 C 2.313651 6.499052 7.976486 7.768109 4.789622 23 C 7.379226 5.254926 5.111229 14.443820 4.328870 24 C 2.457148 6.729949 8.657669 5.389704 5.510408 25 C 6.436837 1.322013 1.355127 11.784998 4.084807 26 C 3.735496 7.964084 9.807277 4.831774 6.813830 27 C 2.838211 6.450363 8.552964 4.833434 5.537777 28 C 4.872702 8.807810 10.731175 3.509084 7.905309 29 C 4.220967 7.461200 9.593865 3.510731 6.830981 30 C 5.068042 8.584789 10.634996 2.595290 7.914025 31 C 6.469446 9.714168 11.780094 1.159790 9.235020 32 H 3.327487 4.962621 5.977136 10.938247 2.141370 33 H 2.951518 2.718518 4.199875 9.345449 2.163475 34 H 3.976334 3.304517 3.917400 10.975226 2.197465 35 H 2.803761 5.331221 7.108105 9.337676 2.827455 36 H 4.066469 5.510921 6.830775 11.083749 2.770465 37 H 3.274989 6.411611 7.883264 10.192316 3.500291 38 H 3.764324 1.996867 4.087493 9.635995 1.934687 39 H 5.242355 3.554709 4.842261 11.456439 2.710672 40 H 7.576875 5.913957 5.370741 15.019902 4.726423 41 H 7.552462 5.229931 5.584498 13.925209 4.710794 42 H 6.364416 3.227649 2.151829 12.875926 3.923158 43 H 3.355993 7.346582 8.722840 7.733456 5.805886 44 H 7.160256 2.101066 2.149709 11.985202 4.924147 45 H 4.091071 8.422499 10.118418 5.633872 7.122911 46 H 2.466965 5.636513 7.806096 5.652138 4.733022 47 H 5.836153 9.788857 11.652438 3.490275 8.894218 48 H 4.853315 7.545022 9.732744 3.492902 7.143024 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078674 0.000000 15 C 1.507282 2.896303 3.869159 2.494555 0.000000 16 C 3.170517 3.086915 1.393640 3.849593 4.491622 17 C 3.561986 3.642074 1.394810 3.622523 4.909161 18 C 3.672102 4.400840 5.887074 4.292270 2.217468 19 C 4.449648 4.387736 2.448794 4.871443 5.830570 20 C 4.739861 4.801621 2.438290 4.685700 6.164755 21 C 4.828283 2.528849 3.454664 6.032438 5.409221 22 C 3.915571 4.543231 6.178598 4.770860 2.436467 23 C 5.074369 5.076030 2.792961 5.197870 6.527208 24 C 4.939034 5.509509 7.016599 5.349855 3.585025 25 C 5.612302 3.474089 4.081515 6.530609 6.170600 26 C 6.159486 6.689257 8.322421 6.587516 4.722765 27 C 5.220291 5.693125 7.001656 5.434486 4.122909 28 C 7.352163 7.800754 9.418733 7.671500 5.972015 29 C 6.581478 6.962069 8.269283 6.702034 5.507723 30 C 7.534778 7.920677 9.396839 7.722600 6.301285 31 C 8.915413 9.243626 10.698159 9.036391 7.718569 32 H 1.093615 2.824086 2.631999 2.150817 2.110657 33 H 2.842608 1.091717 3.462003 4.179841 2.621747 34 H 2.744588 1.089074 2.865168 4.224257 3.062789 35 H 2.166128 4.185469 3.545701 1.090457 2.752222 36 H 2.171153 4.246276 2.708452 1.092591 3.446978 37 H 2.164007 4.705904 4.020408 1.092515 2.726572 38 H 3.223504 2.422062 2.716987 3.776151 3.753194 39 H 3.745531 3.883473 2.129417 3.619023 4.932953 40 H 5.164525 5.067019 3.424222 5.655724 6.474245 41 H 5.619635 5.710783 3.422445 5.384823 7.020057 42 H 4.984800 2.864843 3.749572 6.270974 5.561886 43 H 4.950746 5.414065 7.177971 5.814503 3.496235 44 H 6.468158 4.457167 4.879804 7.254307 7.021543 45 H 6.339683 6.909287 8.604575 6.862925 4.847304 46 H 4.573969 5.045228 6.138871 4.715780 3.720025 47 H 8.288874 8.727475 10.410889 8.628961 6.866789 48 H 7.047602 7.361173 8.504330 7.054792 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627321 6.793878 0.000000 19 C 1.383767 2.782775 7.989010 0.000000 20 C 2.755648 1.390561 8.132489 2.424202 0.000000 21 C 3.501182 4.154220 6.828297 4.223154 4.787226 22 C 6.651573 7.277220 1.367456 8.006415 8.546601 23 C 2.365128 2.384413 8.632649 1.386066 1.385039 24 C 7.895903 7.766034 1.475713 9.249710 9.138947 25 C 4.674003 4.182139 7.305893 5.286747 4.844214 26 C 9.120000 9.130667 2.510379 10.485509 10.497986 27 C 8.066291 7.523144 2.483068 9.373308 8.901629 28 C 10.307859 10.118178 3.780686 11.666215 11.498532 29 C 9.384193 8.687942 3.762728 10.673091 10.054917 30 C 10.427982 9.922280 4.269928 11.753253 11.299926 31 C 11.775251 11.141335 5.705403 13.085560 12.508593 32 H 2.753712 3.842848 4.310542 3.981002 4.812566 33 H 4.137416 4.473400 3.607845 5.461302 5.725705 34 H 2.924687 4.164686 4.682061 4.205566 5.163177 35 H 4.574982 3.832624 4.105478 5.597487 4.991533 36 H 3.392021 2.997353 5.355272 4.177798 3.849472 37 H 4.569217 4.624469 4.322814 5.536299 5.579577 38 H 3.998261 2.880393 4.907320 5.047638 4.194137 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899498 3.399194 1.083096 42 H 3.400906 4.638302 7.077433 4.050067 5.152057 43 H 7.568298 8.314299 2.211832 8.912773 9.570697 44 H 5.558699 4.721629 8.034134 6.054337 5.274920 45 H 9.259394 9.532734 2.740656 10.625313 10.872735 46 H 7.287533 6.551017 2.670796 8.552492 7.921245 47 H 11.248269 11.153824 4.655689 12.614236 12.531883 48 H 9.708736 8.758043 4.630041 10.943863 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794299 8.840247 0.000000 24 C 7.829283 2.538729 9.780067 0.000000 25 C 2.089991 7.711106 5.337750 8.006638 0.000000 26 C 8.953590 3.033742 11.087595 1.400236 9.207928 27 C 7.896542 3.763318 9.716039 1.400044 7.711935 28 C 9.981746 4.413859 12.185020 2.421473 10.024088 29 C 9.042122 4.946633 10.945740 2.421408 8.664267 30 C 10.022863 5.209765 12.122493 2.794416 9.778728 31 C 11.253647 6.621350 13.393881 4.229915 10.857588 32 H 4.831880 4.222486 4.841602 5.693524 5.970053 33 H 3.241118 3.836217 6.112126 4.600708 3.883502 34 H 2.645704 4.504003 5.151889 5.938424 4.135604 35 H 6.340304 4.877278 5.742992 4.911792 6.511188 36 H 6.021312 5.792502 4.343430 6.409694 6.494500 37 H 6.910465 4.659525 5.958469 5.393167 7.551613 38 H 3.708026 5.652610 5.092811 5.579126 3.189905 39 H 4.607756 7.257088 3.370056 7.384763 4.200488 40 H 4.708903 8.511658 2.161045 9.969475 6.012554 41 H 5.595808 9.416787 2.143682 9.809147 5.324047 42 H 1.080353 6.922717 4.875042 8.198067 3.149385 43 H 7.616024 1.079835 9.810052 2.943348 8.514838 44 H 3.134033 8.550250 5.900652 8.599116 1.080329 45 H 9.170587 2.746966 11.342244 2.161771 9.649702 46 H 7.207826 4.023322 8.800289 2.145806 6.904894 47 H 10.881966 5.078143 13.181358 3.404476 10.986272 48 H 9.309578 5.884901 11.086398 3.404585 8.693452 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145127 8.074218 7.523542 8.389466 33 H 5.741861 4.807078 6.813718 6.044087 6.944295 34 H 7.004615 6.341936 8.210354 7.650938 8.496072 35 H 6.206992 4.750913 7.156708 5.931152 7.039588 36 H 7.668294 6.413782 8.735322 7.651652 8.729694 37 H 6.494813 5.649331 7.607925 6.895944 7.784562 38 H 6.938057 5.164378 7.776975 6.238529 7.474545 39 H 8.777688 6.964134 9.657517 8.036343 9.329518 40 H 11.147370 10.200570 12.376789 11.527567 12.552412 41 H 11.190845 9.444745 12.118791 10.519547 11.815037 42 H 9.254225 8.431721 10.364970 9.635301 10.539060 43 H 2.931801 4.299631 4.260699 5.300779 5.285367 44 H 9.803807 8.154125 10.512526 8.987076 10.140362 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871719 2.147189 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257919 3.317155 0.000000 34 H 9.859964 2.596399 1.778836 0.000000 35 H 8.288815 3.058563 4.272302 4.725598 0.000000 36 H 10.016834 2.494689 4.740904 4.534354 1.776170 37 H 9.103413 2.476314 4.895686 4.856783 1.774556 38 H 8.640483 4.034847 2.565181 3.477636 3.474075 39 H 10.479699 4.295667 4.508392 4.620580 3.509643 40 H 13.911385 4.513904 6.141291 4.680249 6.475776 41 H 12.960243 5.787041 6.573648 6.163901 5.544877 42 H 11.818331 4.753987 3.635541 2.542192 6.738447 43 H 6.625759 5.158461 4.667462 5.278381 5.935437 44 H 11.123765 6.907358 4.773287 5.187207 7.119055 45 H 4.584177 6.831618 6.000113 7.059237 6.641292 46 H 4.599205 5.581953 4.261091 5.806818 3.945498 47 H 2.674588 8.949795 7.729746 9.069295 8.158040 48 H 2.675619 8.054464 6.494081 8.154276 6.175000 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811591 0.000000 39 H 3.131711 4.675430 2.403592 0.000000 40 H 4.990403 6.194790 6.024039 4.948079 0.000000 41 H 4.508940 6.276562 4.742864 2.495743 4.297129 42 H 6.247722 7.042055 4.524321 5.262468 4.303734 43 H 6.831705 5.626772 6.640869 8.315172 9.350495 44 H 7.181752 8.308137 3.714359 4.576931 6.810704 45 H 7.950989 6.659815 7.492091 9.290217 11.199504 46 H 5.617900 5.090074 4.205319 5.936286 9.431971 47 H 9.705038 8.495807 8.823690 10.718796 13.287665 48 H 7.919617 7.341614 6.292819 8.001168 11.855565 41 42 43 44 45 41 H 0.000000 42 H 6.050930 0.000000 43 H 10.459957 7.592919 0.000000 44 H 5.556149 4.165025 9.356908 0.000000 45 H 11.634946 9.349085 2.297753 10.327154 0.000000 46 H 8.420660 7.812003 4.764494 7.317527 4.293871 47 H 13.172283 11.218713 4.718794 11.484665 2.456187 48 H 10.454780 9.996557 6.316757 8.893011 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833313 0.0628123 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7616637480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195197111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1442 484. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000002881 -0.000001702 2 9 0.000000210 -0.000001825 -0.000000445 3 9 -0.000000077 0.000001428 0.000000128 4 8 -0.000000149 0.000001123 0.000000277 5 7 0.000000428 -0.000000829 0.000002417 6 7 0.000000600 -0.000000090 -0.000001266 7 7 0.000000124 0.000000660 0.000002951 8 7 0.000000062 -0.000000570 0.000004214 9 7 -0.000000113 0.000001631 -0.000000139 10 6 0.000000163 0.000000116 -0.000000094 11 6 -0.000000124 -0.000000250 -0.000001499 12 6 0.000000152 -0.000001070 0.000001103 13 6 0.000000066 0.000000566 -0.000000061 14 6 -0.000000093 0.000000619 -0.000002478 15 6 0.000000062 -0.000001113 -0.000001133 16 6 -0.000000249 -0.000000625 0.000000193 17 6 -0.000000356 0.000001849 0.000000148 18 6 -0.000000076 -0.000001257 -0.000001345 19 6 0.000000180 -0.000000224 -0.000000112 20 6 -0.000000368 0.000002140 0.000000411 21 6 -0.000000120 -0.000001140 0.000002983 22 6 0.000000358 -0.000002191 -0.000001650 23 6 -0.000000186 0.000001196 -0.000000087 24 6 0.000000036 -0.000000482 -0.000000933 25 6 -0.000000164 0.000000181 0.000004563 26 6 0.000000165 -0.000001480 -0.000001400 27 6 -0.000000184 0.000000966 -0.000000464 28 6 0.000000032 -0.000000785 -0.000000831 29 6 -0.000000289 0.000001241 -0.000000282 30 6 0.000000042 0.000000652 -0.000000728 31 6 -0.000000311 0.000001103 -0.000000218 32 1 0.000000046 -0.000000894 -0.000001686 33 1 0.000000239 -0.000001164 0.000001249 34 1 0.000000239 -0.000002034 0.000000831 35 1 -0.000000219 0.000001713 -0.000002100 36 1 -0.000000193 0.000001364 -0.000002420 37 1 -0.000000137 0.000000567 -0.000003413 38 1 -0.000000247 0.000001401 0.000001544 39 1 -0.000000289 0.000002627 0.000000525 40 1 0.000000129 -0.000001026 -0.000000366 41 1 -0.000000426 0.000003201 0.000000525 42 1 0.000000313 -0.000002248 0.000002820 43 1 0.000000389 -0.000003325 -0.000001756 44 1 -0.000000088 0.000001178 0.000005019 45 1 0.000000294 -0.000002275 -0.000001859 46 1 -0.000000103 0.000001258 -0.000000232 47 1 0.000000199 -0.000001295 -0.000001340 48 1 -0.000000320 0.000002296 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005019 RMS 0.000001372 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 0.000000101 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 163 211 262 DE= -2.09D-11 DEPred=-3.45D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00209 0.00246 0.00284 0.00494 0.00561 Eigenvalues --- 0.00706 0.01011 0.01171 0.01537 0.01707 Eigenvalues --- 0.01809 0.01878 0.01899 0.02066 0.02099 Eigenvalues --- 0.02144 0.02152 0.02182 0.02195 0.02197 Eigenvalues --- 0.02217 0.02222 0.02238 0.02264 0.02277 Eigenvalues --- 0.02283 0.02314 0.02352 0.02467 0.02504 Eigenvalues --- 0.02545 0.02796 0.03056 0.03952 0.04396 Eigenvalues --- 0.05017 0.05307 0.05575 0.05621 0.05649 Eigenvalues --- 0.05686 0.05911 0.06561 0.06975 0.07325 Eigenvalues --- 0.08180 0.08270 0.08640 0.09291 0.12527 Eigenvalues --- 0.13402 0.14728 0.15049 0.15527 0.15655 Eigenvalues --- 0.15926 0.15979 0.15992 0.16004 0.16029 Eigenvalues --- 0.16048 0.16067 0.16150 0.16493 0.16801 Eigenvalues --- 0.17758 0.19843 0.20827 0.21554 0.21844 Eigenvalues --- 0.22332 0.22732 0.22989 0.23211 0.23792 Eigenvalues --- 0.24244 0.24407 0.24495 0.24977 0.25115 Eigenvalues --- 0.25320 0.25517 0.26030 0.26777 0.27425 Eigenvalues --- 0.28492 0.29916 0.30215 0.31970 0.32477 Eigenvalues --- 0.32748 0.33751 0.33911 0.34433 0.34532 Eigenvalues --- 0.34667 0.34723 0.34870 0.35126 0.35364 Eigenvalues --- 0.35502 0.35541 0.35588 0.35647 0.35675 Eigenvalues --- 0.35776 0.35828 0.36164 0.36221 0.37039 Eigenvalues --- 0.37313 0.40119 0.41968 0.42239 0.43047 Eigenvalues --- 0.43303 0.43819 0.45015 0.45952 0.46517 Eigenvalues --- 0.46719 0.47294 0.47513 0.47875 0.47949 Eigenvalues --- 0.49254 0.49932 0.50864 0.51233 0.51506 Eigenvalues --- 0.53686 0.53763 0.55040 0.56272 0.62523 Eigenvalues --- 0.65620 0.67364 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.30463741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89647 0.10353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65661 -0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 -0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 -0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D100 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 -0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 -0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 -0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 0.00000 -0.00000 0.00000 0.00000 -0.00129 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=-1.990757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757861 -1.710336 2.595251 2 9 0 -3.549837 -0.978273 1.772315 3 9 0 -6.993177 -0.952002 -1.392056 4 8 0 -0.814879 0.230117 -1.271335 5 7 0 -2.110111 2.017346 0.699258 6 7 0 1.553251 -1.056709 0.251089 7 7 0 -1.842821 2.724450 -0.423156 8 7 0 -3.649942 3.570784 0.627767 9 7 0 8.624547 1.003990 -1.667035 10 6 0 -1.512282 -0.225093 -0.138760 11 6 0 -0.879972 -1.585516 0.283927 12 6 0 -1.358434 0.815102 0.998571 13 6 0 -2.998290 -0.432516 -0.467529 14 6 0 -0.817001 -2.562786 -0.894347 15 6 0 0.486862 -1.414898 0.895935 16 6 0 -3.943199 -0.794332 0.490841 17 6 0 -3.470591 -0.256757 -1.768120 18 6 0 2.655286 -0.987985 1.077173 19 6 0 -5.286948 -0.974765 0.214089 20 6 0 -4.810328 -0.427838 -2.099018 21 6 0 -3.193798 2.528142 1.301904 22 6 0 2.412472 -1.306137 2.384749 23 6 0 -5.696811 -0.783859 -1.096158 24 6 0 3.949634 -0.574725 0.501319 25 6 0 -2.793057 3.643555 -0.419525 26 6 0 5.148111 -0.723095 1.210049 27 6 0 3.983991 -0.018791 -0.783158 28 6 0 6.352226 -0.316790 0.657997 29 6 0 5.183029 0.388981 -1.346173 30 6 0 6.372924 0.242757 -0.624803 31 6 0 7.618201 0.663582 -1.201735 32 1 0 -1.533998 -2.002956 1.054633 33 1 0 -0.303030 1.077064 1.095227 34 1 0 -1.721742 0.427226 1.949172 35 1 0 -0.154815 -2.176432 -1.669806 36 1 0 -1.811697 -2.712800 -1.320762 37 1 0 -0.436254 -3.529558 -0.556752 38 1 0 -1.005256 1.178579 -1.369872 39 1 0 -2.756046 0.015020 -2.535244 40 1 0 -5.984592 -1.252116 0.993827 41 1 0 -5.164889 -0.289007 -3.112976 42 1 0 -3.601873 2.117684 2.214133 43 1 0 3.096826 -1.312786 3.220009 44 1 0 -2.862573 4.390574 -1.196854 45 1 0 5.149718 -1.170866 2.197688 46 1 0 3.056706 0.090659 -1.332919 47 1 0 7.276200 -0.436286 1.212130 48 1 0 5.202000 0.821213 -2.340183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749416 4.676593 0.000000 4 O 4.603189 4.266616 6.291530 0.000000 5 N 5.071062 3.492564 6.085635 2.958894 0.000000 6 N 2.560267 5.325579 8.703581 3.095437 4.803217 7 N 5.961681 4.630783 6.401659 2.828033 1.353237 8 N 7.154715 4.691901 5.975994 4.775378 2.188461 9 N 9.349834 12.805239 15.742136 9.479358 11.038982 10 C 3.851533 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116444 6.370364 2.391568 3.829668 12 C 3.661411 2.935493 6.370877 2.406270 1.449137 13 C 5.012197 2.370434 4.133248 2.419188 2.855184 14 C 3.922263 4.134025 6.402148 2.818231 5.018896 15 C 1.745966 4.153748 7.835825 3.016233 4.308510 16 C 5.231402 1.353049 3.587831 3.733784 3.362912 17 C 6.247535 3.614076 3.610181 2.745296 3.620828 18 C 2.535068 6.243947 9.959479 4.363634 5.646578 19 C 6.538403 2.333588 2.343382 4.863911 4.390946 20 C 7.394977 4.108410 2.353587 4.132987 4.593522 21 C 5.937427 3.555699 5.814130 4.190672 1.341071 22 C 1.716224 6.002641 10.141790 5.113005 5.860049 23 C 7.493173 3.588235 1.340296 4.989198 4.892308 24 C 3.982660 7.617109 11.111810 5.146907 6.593825 25 C 7.096622 5.170897 6.301267 4.036128 2.088695 26 C 4.708262 8.719838 12.419107 6.528639 7.775135 27 C 4.968187 8.013090 11.033579 4.830054 6.594050 28 C 6.082093 9.986497 13.516879 7.442367 8.778442 29 C 6.286817 9.373223 12.249912 6.000478 7.747597 30 C 6.761083 10.280967 13.441308 7.216832 8.767222 31 C 8.192488 11.673292 14.701656 8.444499 10.004324 32 H 2.777003 2.372477 6.073996 3.303616 4.076890 33 H 3.338437 3.901874 7.420361 2.565136 2.075202 34 H 3.336918 2.312712 6.391721 3.351554 2.059514 35 H 4.386449 4.980960 6.952667 2.527041 5.198406 36 H 4.789855 3.949283 5.472954 3.107546 5.152068 37 H 3.830222 4.650592 7.094701 3.845665 5.928534 38 H 5.213119 4.582603 6.355711 0.972386 2.491091 39 H 6.453400 4.491303 4.493917 2.326341 3.858568 40 H 6.945156 2.570810 2.607633 5.835572 5.078164 41 H 8.347634 5.191295 2.596876 4.752233 5.402227 42 H 5.814316 3.127757 5.824819 4.845486 2.128443 43 H 2.453391 6.810716 11.099976 6.152573 6.675040 44 H 8.044172 6.173558 6.755968 4.637673 3.129481 45 H 4.442690 8.712078 12.664283 7.040830 8.069393 46 H 4.894772 7.377771 10.103999 3.874585 5.876893 47 H 6.784171 10.854061 14.514230 8.489832 9.715255 48 H 7.107575 9.835927 12.359837 6.139598 8.008490 6 7 8 9 10 6 N 0.000000 7 N 5.126896 0.000000 8 N 6.973435 2.255307 0.000000 9 N 7.611104 10.680497 12.748241 0.000000 10 C 3.200166 2.981600 4.423329 10.324804 0.000000 11 C 2.490239 4.472454 5.863309 10.042295 1.558599 12 C 3.541231 2.429310 3.603095 10.334460 1.548934 13 C 4.650006 3.362069 4.201278 11.772541 1.536012 14 C 3.032884 5.406402 6.925538 10.122340 2.553260 15 C 1.296654 4.929668 6.483988 8.868019 2.546136 16 C 5.507929 4.198666 4.377098 12.877835 2.574837 17 C 5.473218 3.653239 4.519127 12.161088 2.547703 18 C 1.378992 6.022136 7.793603 6.865182 4.407847 19 C 6.840790 5.094338 4.849014 14.176875 3.864532 20 C 6.812754 4.642363 4.977030 13.517863 3.841982 21 C 6.040682 2.199888 1.322737 12.280509 3.533173 22 C 2.313651 6.499036 7.976478 7.768109 4.789619 23 C 7.379222 5.254941 5.111214 14.443809 4.328870 24 C 2.457148 6.729913 8.657643 5.389704 5.510397 25 C 6.436816 1.322013 1.355127 11.784960 4.084808 26 C 3.735495 7.964047 9.807252 4.831774 6.813819 27 C 2.838210 6.450326 8.552935 4.833434 5.537764 28 C 4.872701 8.807771 10.731147 3.509084 7.905297 29 C 4.220966 7.461162 9.593836 3.510731 6.830968 30 C 5.068041 8.584749 10.634968 2.595290 7.914012 31 C 6.469445 9.714128 11.780066 1.159791 9.235008 32 H 3.327488 4.962620 5.977125 10.938247 2.141367 33 H 2.951497 2.718514 4.199879 9.345430 2.163476 34 H 3.976321 3.304517 3.917400 10.975214 2.197465 35 H 2.803767 5.331242 7.108112 9.337681 2.827462 36 H 4.066476 5.510930 6.830764 11.083755 2.770462 37 H 3.275015 6.411622 7.883257 10.192345 3.500292 38 H 3.764304 1.996873 4.087490 9.635969 1.934686 39 H 5.242355 3.554702 4.842226 11.456428 2.710671 40 H 7.576867 5.913982 5.370750 15.019891 4.726423 41 H 7.552463 5.229932 5.584462 13.925198 4.710794 42 H 6.364402 3.227649 2.151829 12.875913 3.923149 43 H 3.355992 7.346566 8.722835 7.733456 5.805883 44 H 7.160233 2.101065 2.149709 11.985156 4.924148 45 H 4.091070 8.422464 10.118395 5.633872 7.122901 46 H 2.466964 5.636478 7.806068 5.652138 4.733009 47 H 5.836152 9.788817 11.652411 3.490275 8.894207 48 H 4.853314 7.544985 9.732716 3.492902 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869160 2.494557 0.000000 16 C 3.170511 3.086919 1.393641 3.849583 4.491619 17 C 3.561994 3.642068 1.394810 3.622539 4.909166 18 C 3.672102 4.400824 5.887068 4.292279 2.217468 19 C 4.449644 4.387739 2.448794 4.871434 5.830567 20 C 4.739868 4.801617 2.438290 4.685713 6.164759 21 C 4.828275 2.528849 3.454650 6.032431 5.409217 22 C 3.915571 4.543223 6.178596 4.770863 2.436467 23 C 5.074369 5.076029 2.792961 5.197871 6.527209 24 C 4.939034 5.509489 7.016590 5.349867 3.585025 25 C 5.612301 3.474088 4.081517 6.530614 6.170596 26 C 6.159485 6.689238 8.322413 6.587526 4.722764 27 C 5.220291 5.693105 7.001646 5.434500 4.122909 28 C 7.352162 7.800734 9.418724 7.671511 5.972015 29 C 6.581478 6.962050 8.269272 6.702047 5.507723 30 C 7.534777 7.920658 9.396828 7.722612 6.301285 31 C 8.915412 9.243608 10.698148 9.036402 7.718568 32 H 1.093615 2.824078 2.631998 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179842 2.621741 34 H 2.744585 1.089074 2.865165 4.224254 3.062786 35 H 2.166128 4.185476 3.545711 1.090457 2.752219 36 H 2.171153 4.246274 2.708451 1.092591 3.446979 37 H 2.164007 4.705902 4.020406 1.092515 2.726578 38 H 3.223503 2.422060 2.716990 3.776159 3.753189 39 H 3.745543 3.883465 2.129417 3.619050 4.932961 40 H 5.164518 5.067025 3.424223 5.655710 6.474241 41 H 5.619644 5.710777 3.422446 5.384841 7.020063 42 H 4.984789 2.864843 3.749552 6.270961 5.561882 43 H 4.950746 5.414059 7.177970 5.814505 3.496235 44 H 6.468158 4.457166 4.879809 7.254315 7.021538 45 H 6.339683 6.909269 8.604567 6.862933 4.847302 46 H 4.573969 5.045208 6.138859 4.715795 3.720026 47 H 8.288874 8.727456 10.410880 8.628971 6.866788 48 H 7.047602 7.361156 8.504318 7.054804 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627313 6.793876 0.000000 19 C 1.383767 2.782776 7.989003 0.000000 20 C 2.755649 1.390561 8.132487 2.424203 0.000000 21 C 3.501179 4.154193 6.828281 4.223147 4.787197 22 C 6.651570 7.277221 1.367455 8.006412 8.546603 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895894 7.766028 1.475713 9.249701 9.138942 25 C 4.674016 4.182127 7.305868 5.286760 4.844204 26 C 9.119992 9.130662 2.510379 10.485501 10.497981 27 C 8.066280 7.523135 2.483068 9.373297 8.901621 28 C 10.307850 10.118171 3.780685 11.666206 11.498526 29 C 9.384183 8.687931 3.762729 10.673080 10.054907 30 C 10.427972 9.922271 4.269927 11.753242 11.299917 31 C 11.775240 11.141324 5.705403 13.085549 12.508583 32 H 2.753703 3.842855 4.310542 3.980995 4.812572 33 H 4.137419 4.473396 3.607823 5.461304 5.725702 34 H 2.924688 4.164680 4.682048 4.205565 5.163171 35 H 4.574981 3.832648 4.105480 5.597486 4.991554 36 H 3.392009 2.997366 5.355279 4.177787 3.849484 37 H 4.569199 4.624483 4.322837 5.536280 5.579587 38 H 3.998267 2.880393 4.907301 5.047644 4.194139 39 H 3.349862 1.083013 6.583167 3.865744 2.146275 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400893 4.638269 7.077421 4.050048 5.152020 43 H 7.568296 8.314300 2.211832 8.912771 9.570698 44 H 5.558715 4.721622 8.034106 6.054355 5.274916 45 H 9.259386 9.532730 2.740655 10.625305 10.872732 46 H 7.287522 6.551008 2.670797 8.552481 7.921236 47 H 11.248260 11.153817 4.655688 12.614227 12.531877 48 H 9.708725 8.758031 4.630041 10.943851 10.092820 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794280 8.840246 0.000000 24 C 7.829261 2.538728 9.780060 0.000000 25 C 2.089990 7.711092 5.337753 8.006605 0.000000 26 C 8.953570 3.033740 11.087589 1.400236 9.207893 27 C 7.896518 3.763319 9.716029 1.400044 7.711899 28 C 9.981725 4.413858 12.185012 2.421473 10.024051 29 C 9.042099 4.946634 10.945729 2.421408 8.664230 30 C 10.022841 5.209765 12.122484 2.794416 9.778690 31 C 11.253626 6.621350 13.393871 4.229915 10.857549 32 H 4.831866 4.222487 4.841602 5.693525 5.970047 33 H 3.241123 3.836204 6.112125 4.600683 3.883502 34 H 2.645704 4.503998 5.151886 5.938408 4.135603 35 H 6.340307 4.877273 5.743001 4.911797 6.511203 36 H 6.021299 5.792505 4.343429 6.409701 6.494501 37 H 6.910454 4.659535 5.958464 5.393196 7.551616 38 H 3.708021 5.652598 5.092816 5.579101 3.189905 39 H 4.607723 7.257090 3.370056 7.384758 4.200465 40 H 4.708906 8.511654 2.161045 9.969466 6.012574 41 H 5.595774 9.416790 2.143682 9.809143 5.324031 42 H 1.080353 6.922716 4.875012 8.198052 3.149384 43 H 7.616022 1.079835 9.810052 2.943347 8.514825 44 H 3.134032 8.550234 5.900661 8.599078 1.080329 45 H 9.170569 2.746963 11.342239 2.161771 9.649670 46 H 7.207802 4.023323 8.800279 2.145806 6.904860 47 H 10.881946 5.078142 13.181351 3.404476 10.986234 48 H 9.309556 5.884902 11.086385 3.404585 8.693416 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145128 8.074219 7.523542 8.389467 33 H 5.741837 4.807055 6.813695 6.044066 6.944273 34 H 7.004600 6.341920 8.210339 7.650923 8.496057 35 H 6.206994 4.750923 7.156712 5.931160 7.039593 36 H 7.668302 6.413790 8.735330 7.651658 8.729701 37 H 6.494840 5.649364 7.607954 6.895975 7.784593 38 H 6.938032 5.164351 7.776949 6.238502 7.474519 39 H 8.777683 6.964125 9.657510 8.036333 9.329508 40 H 11.147362 10.200559 12.376780 11.527556 12.552402 41 H 11.190842 9.444738 12.118785 10.519538 11.815028 42 H 9.254212 8.431703 10.364956 9.635284 10.539045 43 H 2.931799 4.299631 4.260698 5.300780 5.285367 44 H 9.803768 8.154084 10.512482 8.987033 10.140317 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257899 3.317146 0.000000 34 H 9.859950 2.596388 1.778836 0.000000 35 H 8.288820 3.058563 4.272308 4.725600 0.000000 36 H 10.016840 2.494694 4.740901 4.534348 1.776170 37 H 9.103443 2.476311 4.895687 4.856776 1.774556 38 H 8.640457 4.034844 2.565179 3.477634 3.474091 39 H 10.479688 4.295677 4.508386 4.620572 3.509678 40 H 13.911375 4.513894 6.141295 4.680252 6.475770 41 H 12.960233 5.787050 6.573644 6.163894 5.544903 42 H 11.818317 4.753969 3.635547 2.542193 6.738443 43 H 6.625759 5.158461 4.667451 5.278377 5.935431 44 H 11.123718 6.907354 4.773285 5.187206 7.119073 45 H 4.584178 6.831619 6.000089 7.059223 6.641291 46 H 4.599204 5.581953 4.261070 5.806803 3.945512 47 H 2.674588 8.949796 7.729723 9.069281 8.158042 48 H 2.675619 8.054464 6.494063 8.154263 6.175010 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974366 4.811600 0.000000 39 H 3.131734 4.675457 2.403586 0.000000 40 H 4.990388 6.194763 6.024046 4.948079 0.000000 41 H 4.508958 6.276579 4.742865 2.495743 4.297129 42 H 6.247702 7.042037 4.524315 5.262433 4.303725 43 H 6.831708 5.626780 6.640858 8.315174 9.350493 44 H 7.181756 8.308144 3.714360 4.576911 6.810729 45 H 7.950996 6.659838 7.492068 9.290213 11.199497 46 H 5.617907 5.090106 4.205291 5.936277 9.431959 47 H 9.705046 8.495835 8.823664 10.718789 13.287657 48 H 7.919622 7.341645 6.292793 8.001155 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050890 0.000000 43 H 10.459960 7.592923 0.000000 44 H 5.556137 4.165024 9.356892 0.000000 45 H 11.634945 9.349073 2.297748 10.327117 0.000000 46 H 8.420652 7.811983 4.764496 7.317490 4.293871 47 H 13.172279 11.218701 4.718792 11.484620 2.456188 48 H 10.454769 9.996540 6.316759 8.892968 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833309 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7624634679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7203193982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3450 3027. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000330 -0.000002535 -0.000001720 2 9 0.000000257 -0.000001797 -0.000000343 3 9 -0.000000221 0.000001438 0.000000083 4 8 -0.000000136 0.000001309 0.000000596 5 7 0.000000028 -0.000000865 0.000002429 6 7 -0.000000215 -0.000000552 -0.000001184 7 7 -0.000000343 0.000000240 0.000003160 8 7 0.000000270 -0.000000704 0.000004239 9 7 -0.000000356 0.000001575 0.000000004 10 6 -0.000000087 0.000000223 0.000000126 11 6 0.000000100 -0.000000351 -0.000001373 12 6 0.000000235 -0.000001031 0.000001166 13 6 -0.000000207 0.000000469 0.000000168 14 6 -0.000000123 0.000001065 -0.000002374 15 6 0.000000169 -0.000000676 -0.000001632 16 6 0.000000238 -0.000000358 -0.000000406 17 6 -0.000000218 0.000001730 0.000000386 18 6 0.000000227 -0.000001168 -0.000001339 19 6 -0.000000070 -0.000000179 -0.000000226 20 6 -0.000000214 0.000002120 0.000000312 21 6 0.000000395 -0.000001329 0.000003300 22 6 0.000000299 -0.000002586 -0.000001486 23 6 -0.000000162 0.000001100 0.000000169 24 6 0.000000063 -0.000000607 -0.000001109 25 6 0.000000020 0.000000674 0.000003976 26 6 0.000000147 -0.000001243 -0.000001387 27 6 -0.000000099 0.000000642 -0.000000409 28 6 0.000000071 -0.000000848 -0.000001093 29 6 -0.000000251 0.000001384 -0.000000196 30 6 -0.000000197 0.000000526 -0.000000451 31 6 0.000000194 0.000001284 -0.000000484 32 1 0.000000131 -0.000001204 -0.000001740 33 1 0.000000133 -0.000001105 0.000001278 34 1 0.000000294 -0.000002056 0.000000743 35 1 -0.000000248 0.000001697 -0.000002135 36 1 -0.000000163 0.000001320 -0.000002402 37 1 -0.000000054 0.000000554 -0.000003477 38 1 -0.000000131 0.000001387 0.000001373 39 1 -0.000000415 0.000002523 0.000000493 40 1 0.000000125 -0.000000970 -0.000000345 41 1 -0.000000437 0.000003161 0.000000508 42 1 0.000000335 -0.000002278 0.000002713 43 1 0.000000446 -0.000003330 -0.000001622 44 1 -0.000000164 0.000001248 0.000004936 45 1 0.000000336 -0.000002304 -0.000001817 46 1 -0.000000229 0.000001345 -0.000000242 47 1 0.000000194 -0.000001309 -0.000001375 48 1 -0.000000296 0.000002369 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001366 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 0.000000081 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 263 DE= 6.41D-11 DEPred=-1.99D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00240 0.00259 0.00335 0.00480 0.00551 Eigenvalues --- 0.00651 0.01012 0.01168 0.01536 0.01691 Eigenvalues --- 0.01787 0.01839 0.01891 0.02060 0.02099 Eigenvalues --- 0.02143 0.02152 0.02178 0.02192 0.02198 Eigenvalues --- 0.02216 0.02221 0.02237 0.02264 0.02275 Eigenvalues --- 0.02283 0.02313 0.02358 0.02464 0.02506 Eigenvalues --- 0.02536 0.02776 0.02988 0.03959 0.04432 Eigenvalues --- 0.05016 0.05298 0.05564 0.05615 0.05647 Eigenvalues --- 0.05685 0.05918 0.06560 0.06882 0.07337 Eigenvalues --- 0.08172 0.08266 0.08676 0.09291 0.12479 Eigenvalues --- 0.13401 0.14696 0.15005 0.15520 0.15654 Eigenvalues --- 0.15923 0.15978 0.15992 0.16004 0.16029 Eigenvalues --- 0.16049 0.16066 0.16148 0.16493 0.16794 Eigenvalues --- 0.17737 0.19842 0.20174 0.21591 0.21853 Eigenvalues --- 0.22336 0.22705 0.22971 0.23210 0.23785 Eigenvalues --- 0.24248 0.24318 0.24486 0.24977 0.25113 Eigenvalues --- 0.25320 0.25527 0.26030 0.26747 0.27431 Eigenvalues --- 0.28470 0.29877 0.30157 0.31991 0.32476 Eigenvalues --- 0.32751 0.33709 0.33823 0.34421 0.34531 Eigenvalues --- 0.34659 0.34724 0.34846 0.35153 0.35366 Eigenvalues --- 0.35504 0.35540 0.35584 0.35652 0.35675 Eigenvalues --- 0.35778 0.35843 0.36161 0.36203 0.37054 Eigenvalues --- 0.37289 0.40078 0.41968 0.42236 0.43047 Eigenvalues --- 0.43237 0.43814 0.44920 0.45911 0.46566 Eigenvalues --- 0.46721 0.47291 0.47495 0.47900 0.47952 Eigenvalues --- 0.49211 0.49898 0.50685 0.51250 0.51490 Eigenvalues --- 0.53672 0.53692 0.55044 0.56251 0.62431 Eigenvalues --- 0.65500 0.67400 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.62032979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39531646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 -0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53425 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 0.00000 0.00000 0.00000 0.00000 1.79162 A8 1.79071 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 -0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 -0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 -0.00000 0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 -0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85633 0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 -0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A22 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.89882 -0.00000 0.00000 -0.00000 -0.00000 1.89882 A25 1.94829 0.00000 0.00000 0.00000 0.00000 1.94830 A26 1.90782 -0.00000 0.00000 0.00000 0.00000 1.90782 A27 2.14577 0.00000 0.00000 0.00000 0.00000 2.14577 A28 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 -0.00000 0.00000 -0.00000 -0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 0.00000 0.00000 0.00000 1.92869 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90070 -0.00000 0.00000 -0.00000 -0.00000 1.90070 A34 1.89826 -0.00000 0.00000 -0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 -0.00000 0.00000 -0.00000 -0.00000 2.11388 A38 2.18355 0.00000 0.00000 0.00000 0.00000 2.18356 A39 2.08229 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 0.00000 0.00000 0.00000 0.00000 2.07275 A47 2.20686 -0.00000 0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 -0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09436 A78 2.08926 0.00000 0.00000 -0.00000 -0.00000 2.08926 A79 2.10007 0.00000 0.00000 0.00000 0.00000 2.10008 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D3 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D4 3.12241 -0.00000 0.00000 -0.00001 -0.00001 3.12240 D5 -2.83762 -0.00000 0.00000 -0.00002 -0.00002 -2.83764 D6 -0.75214 -0.00000 0.00000 -0.00001 -0.00001 -0.75216 D7 1.36228 0.00000 0.00000 -0.00001 -0.00001 1.36227 D8 3.03666 0.00000 0.00000 0.00002 0.00002 3.03668 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 0.00000 0.00000 0.00002 0.00002 -1.02999 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-0.00000 -0.00532 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.809726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757855 -1.710340 2.595245 2 9 0 -3.549836 -0.978210 1.772332 3 9 0 -6.993182 -0.952028 -1.392034 4 8 0 -0.814888 0.230114 -1.271350 5 7 0 -2.110110 2.017354 0.699237 6 7 0 1.553252 -1.056719 0.251083 7 7 0 -1.842852 2.724434 -0.423198 8 7 0 -3.649922 3.570812 0.627776 9 7 0 8.624548 1.004036 -1.666994 10 6 0 -1.512284 -0.225088 -0.138768 11 6 0 -0.879975 -1.585511 0.283920 12 6 0 -1.358426 0.815115 0.998553 13 6 0 -2.998294 -0.432515 -0.467527 14 6 0 -0.817002 -2.562777 -0.894356 15 6 0 0.486860 -1.414898 0.895928 16 6 0 -3.943200 -0.794303 0.490853 17 6 0 -3.470596 -0.256799 -1.768123 18 6 0 2.655287 -0.988006 1.077168 19 6 0 -5.286951 -0.974743 0.214110 20 6 0 -4.810333 -0.427891 -2.099014 21 6 0 -3.193765 2.528176 1.301917 22 6 0 2.412470 -1.306158 2.384744 23 6 0 -5.696816 -0.783879 -1.096142 24 6 0 3.949637 -0.574744 0.501319 25 6 0 -2.793075 3.643554 -0.419550 26 6 0 5.148118 -0.723159 1.210032 27 6 0 3.983989 -0.018752 -0.783133 28 6 0 6.352233 -0.316840 0.657989 29 6 0 5.183027 0.389037 -1.346137 30 6 0 6.372925 0.242768 -0.624784 31 6 0 7.618202 0.663613 -1.201704 32 1 0 -1.534002 -2.002954 1.054624 33 1 0 -0.303021 1.077081 1.095193 34 1 0 -1.721721 0.427246 1.949162 35 1 0 -0.154831 -2.176412 -1.669822 36 1 0 -1.811701 -2.712805 -1.320761 37 1 0 -0.436237 -3.529545 -0.556768 38 1 0 -1.005274 1.178574 -1.369900 39 1 0 -2.756052 0.014954 -2.535258 40 1 0 -5.984593 -1.252069 0.993858 41 1 0 -5.164895 -0.289093 -3.112976 42 1 0 -3.601813 2.117735 2.214165 43 1 0 3.096823 -1.312810 3.220005 44 1 0 -2.862612 4.390559 -1.196891 45 1 0 5.149728 -1.170975 2.197650 46 1 0 3.056700 0.090733 -1.332880 47 1 0 7.276210 -0.436371 1.212109 48 1 0 5.201994 0.821318 -2.340127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446279 0.000000 3 F 8.749400 4.676594 0.000000 4 O 4.603199 4.266613 6.291530 0.000000 5 N 5.071073 3.492527 6.085642 2.958893 0.000000 6 N 2.560268 5.325586 8.703581 3.095453 4.803227 7 N 5.961703 4.630736 6.401634 2.828022 1.353237 8 N 7.154718 4.691868 5.976044 4.775391 2.188460 9 N 9.349833 12.805228 15.742150 9.479369 11.038965 10 C 3.851536 2.893287 5.669159 1.405814 2.467427 11 C 2.835541 3.116463 6.370356 2.391568 3.829669 12 C 3.661420 2.935477 6.370885 2.406267 1.449137 13 C 5.012191 2.370432 4.133248 2.419188 2.855183 14 C 3.922262 4.134060 6.402140 2.818221 5.018892 15 C 1.745968 4.153756 7.835818 3.016240 4.308514 16 C 5.231397 1.353050 3.587831 3.733782 3.362894 17 C 6.247524 3.614075 3.610181 2.745296 3.620851 18 C 2.535069 6.243949 9.959479 4.363653 5.646595 19 C 6.538393 2.333589 2.343382 4.863910 4.390936 20 C 7.394962 4.108409 2.353587 4.132987 4.593543 21 C 5.937425 3.555675 5.814187 4.190686 1.341070 22 C 1.716224 6.002640 10.141782 5.113022 5.860068 23 C 7.493160 3.588235 1.340296 4.989199 4.892315 24 C 3.982659 7.617108 11.111814 5.146926 6.593836 25 C 7.096638 5.170854 6.301270 4.036132 2.088696 26 C 4.708264 8.719841 12.419110 6.528662 7.775166 27 C 4.968183 8.013081 11.033588 4.830063 6.594028 28 C 6.082094 9.986498 13.516885 7.442387 8.778463 29 C 6.286813 9.373211 12.249923 6.000485 7.747569 30 C 6.761082 10.280960 13.441319 7.216846 8.767216 31 C 8.192487 11.673283 14.701669 8.444512 10.004312 32 H 2.777002 2.372507 6.073980 3.303615 4.076896 33 H 3.338462 3.901864 7.420367 2.565129 2.075203 34 H 3.336914 2.312700 6.391736 3.351552 2.059515 35 H 4.386458 4.980981 6.952649 2.527019 5.198388 36 H 4.789849 3.949323 5.472948 3.107547 5.152072 37 H 3.830215 4.650646 7.094702 3.845652 5.928532 38 H 5.213140 4.582590 6.355706 0.972386 2.491093 39 H 6.453390 4.491302 4.493917 2.326344 3.858601 40 H 6.945146 2.570810 2.607635 5.835571 5.078144 41 H 8.347616 5.191294 2.596875 4.752234 5.402257 42 H 5.814300 3.127746 5.824904 4.845501 2.128441 43 H 2.453391 6.810711 11.099967 6.152590 6.675059 44 H 8.044193 6.173511 6.755955 4.637674 3.129483 45 H 4.442696 8.712087 12.664282 7.040856 8.069445 46 H 4.894765 7.377757 10.104009 3.874585 5.876845 47 H 6.784174 10.854064 14.514235 8.489855 9.715287 48 H 7.107570 9.835910 12.359853 6.139598 8.008440 6 7 8 9 10 6 N 0.000000 7 N 5.126919 0.000000 8 N 6.973446 2.255305 0.000000 9 N 7.611107 10.680509 12.748212 0.000000 10 C 3.200173 2.981586 4.423340 10.324805 0.000000 11 C 2.490239 4.472447 5.863319 10.042299 1.558599 12 C 3.541234 2.429310 3.603095 10.334438 1.548933 13 C 4.650010 3.362044 4.201302 11.772546 1.536012 14 C 3.032877 5.406381 6.925549 10.122351 2.553257 15 C 1.296653 4.929678 6.483993 8.868020 2.546138 16 C 5.507934 4.198626 4.377097 12.877834 2.574836 17 C 5.473218 3.653234 4.519192 12.161103 2.547702 18 C 1.378993 6.022173 7.793615 6.865182 4.407857 19 C 6.840794 5.094300 4.849026 14.176880 3.864533 20 C 6.812752 4.642354 4.977104 13.517880 3.841981 21 C 6.040687 2.199887 1.322737 12.280470 3.533187 22 C 2.313651 6.499075 7.976488 7.768107 4.789626 23 C 7.379223 5.254917 5.111262 14.443821 4.328870 24 C 2.457148 6.729950 8.657650 5.389705 5.510404 25 C 6.436837 1.322012 1.355128 11.784960 4.084807 26 C 3.735493 7.964107 9.807278 4.831775 6.813831 27 C 2.838214 6.450326 8.552908 4.833435 5.537762 28 C 4.872701 8.807823 10.731162 3.509084 7.905307 29 C 4.220970 7.461158 9.593800 3.510732 6.830965 30 C 5.068043 8.584772 10.634954 2.595291 7.914015 31 C 6.469448 9.714145 11.780043 1.159790 9.235010 32 H 3.327488 4.962615 5.977138 10.938250 2.141370 33 H 2.951504 2.718523 4.199871 9.345400 2.163475 34 H 3.976313 3.304517 3.917400 10.975178 2.197465 35 H 2.803772 5.331208 7.108108 9.337706 2.827450 36 H 4.066475 5.510913 6.830790 11.083775 2.770468 37 H 3.274990 6.411604 7.883272 10.192339 3.500291 38 H 3.764329 1.996864 4.087502 9.635985 1.934687 39 H 5.242354 3.554717 4.842304 11.456449 2.710672 40 H 7.576871 5.913936 5.370743 15.019891 4.726423 41 H 7.552459 5.229935 5.584553 13.925221 4.710794 42 H 6.364396 3.227648 2.151831 12.875854 3.923167 43 H 3.355993 7.346608 8.722841 7.733452 5.805890 44 H 7.160260 2.101067 2.149710 11.985173 4.924145 45 H 4.091066 8.422544 10.118443 5.633872 7.122918 46 H 2.466971 5.636446 7.806017 5.652139 4.732998 47 H 5.836150 9.788882 11.652438 3.490275 8.894219 48 H 4.853319 7.544954 9.732655 3.492903 7.143002 11 12 13 14 15 11 C 0.000000 12 C 2.550024 0.000000 13 C 2.526133 2.528861 0.000000 14 C 1.532106 3.909782 3.078673 0.000000 15 C 1.507282 2.896302 3.869157 2.494554 0.000000 16 C 3.170518 3.086915 1.393640 3.849600 4.491620 17 C 3.561977 3.642082 1.394810 3.622508 4.909156 18 C 3.672102 4.400832 5.887073 4.292273 2.217468 19 C 4.449646 4.387739 2.448794 4.871446 5.830566 20 C 4.739850 4.801630 2.438290 4.685684 6.164748 21 C 4.828288 2.528849 3.454683 6.032447 5.409220 22 C 3.915570 4.543234 6.178597 4.770857 2.436467 23 C 5.074362 5.076037 2.792962 5.197863 6.527202 24 C 4.939034 5.509490 7.016596 5.349863 3.585024 25 C 5.612303 3.474090 4.081514 6.530608 6.170607 26 C 6.159483 6.689254 8.322421 6.587511 4.722763 27 C 5.220295 5.693078 7.001648 5.434515 4.122909 28 C 7.352162 7.800742 9.418732 7.671502 5.972014 29 C 6.581482 6.962020 8.269275 6.702063 5.507724 30 C 7.534780 7.920644 9.396834 7.722617 6.301285 31 C 8.915416 9.243589 10.698154 9.036411 7.718569 32 H 1.093616 2.824090 2.631990 2.150817 2.110658 33 H 2.842611 1.091717 3.462004 4.179838 2.621751 34 H 2.744587 1.089074 2.865172 4.224257 3.062780 35 H 2.166127 4.185463 3.545697 1.090457 2.752225 36 H 2.171153 4.246280 2.708455 1.092591 3.446977 37 H 2.164007 4.705903 4.020410 1.092515 2.726567 38 H 3.223505 2.422063 2.716985 3.776148 3.753203 39 H 3.745520 3.883482 2.129418 3.619001 4.932949 40 H 5.164526 5.067020 3.424222 5.655732 6.474241 41 H 5.619622 5.710793 3.422445 5.384801 7.020048 42 H 4.984805 2.864841 3.749598 6.270986 5.561878 43 H 4.950745 5.414070 7.177970 5.814500 3.496235 44 H 6.468158 4.457168 4.879798 7.254304 7.021551 45 H 6.339678 6.909302 8.604578 6.862907 4.847301 46 H 4.573975 5.045161 6.138858 4.715824 3.720026 47 H 8.288872 8.727471 10.410889 8.628956 6.866787 48 H 7.047608 7.361109 8.504319 7.054832 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369650 0.000000 18 C 6.627317 6.793879 0.000000 19 C 1.383767 2.782776 7.989005 0.000000 20 C 2.755647 1.390560 8.132488 2.424202 0.000000 21 C 3.501192 4.154259 6.828284 4.223174 4.787270 22 C 6.651568 7.277219 1.367455 8.006408 8.546597 23 C 2.365128 2.384414 8.632646 1.386065 1.385039 24 C 7.895897 7.766035 1.475713 9.249705 9.138948 25 C 4.673991 4.182156 7.305899 5.286739 4.844233 26 C 9.119997 9.130669 2.510379 10.485505 10.497986 27 C 8.066279 7.523145 2.483067 9.373300 8.901632 28 C 10.307854 10.118181 3.780685 11.666211 11.498534 29 C 9.384180 8.687943 3.762728 10.673083 10.054921 30 C 10.427972 9.922283 4.269927 11.753246 11.299930 31 C 11.775241 11.141339 5.705403 13.085554 12.508598 32 H 2.753709 3.842832 4.310542 3.980994 4.812547 33 H 4.137416 4.473404 3.607838 5.461305 5.725711 34 H 2.924691 4.164695 4.682041 4.205573 5.163188 35 H 4.574985 3.832607 4.105488 5.597487 4.991516 36 H 3.392033 2.997338 5.355276 4.177804 3.849455 37 H 4.569229 4.624455 4.322811 5.536307 5.579561 38 H 3.998256 2.880397 4.907334 5.047635 4.194140 39 H 3.349860 1.083013 6.583171 3.865744 2.146274 40 H 2.151708 3.865137 8.644316 1.082414 3.409401 41 H 3.838666 2.163405 8.899497 3.399193 1.083096 42 H 3.400928 4.638346 7.077407 4.050103 5.152111 43 H 7.568292 8.314299 2.211831 8.912764 9.570692 44 H 5.558682 4.721640 8.034147 6.054322 5.274932 45 H 9.259395 9.532737 2.740656 10.625310 10.872733 46 H 7.287517 6.551016 2.670795 8.552481 7.921247 47 H 11.248266 11.153827 4.655688 12.614232 12.531884 48 H 9.708720 8.758044 4.630040 10.943853 10.092836 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794336 8.840240 0.000000 24 C 7.829256 2.538728 9.780065 0.000000 25 C 2.089992 7.711122 5.337757 8.006634 0.000000 26 C 8.953582 3.033745 11.087593 1.400235 9.207945 27 C 7.896482 3.763313 9.716037 1.400043 7.711892 28 C 9.981725 4.413861 12.185019 2.421473 10.024094 29 C 9.042054 4.946629 10.945739 2.421408 8.664216 30 C 10.022815 5.209764 12.122493 2.794416 9.778703 31 C 11.253592 6.621348 13.393882 4.229916 10.857555 32 H 4.831885 4.222485 4.841587 5.693525 5.970051 33 H 3.241113 3.836230 6.112131 4.600685 3.883503 34 H 2.645704 4.503993 5.151900 5.938394 4.135605 35 H 6.340308 4.877282 5.742983 4.911807 6.511184 36 H 6.021330 5.792498 4.343424 6.409703 6.494503 37 H 6.910475 4.659514 5.958465 5.393170 7.551613 38 H 3.708035 5.652629 5.092811 5.579133 3.189910 39 H 4.607796 7.257091 3.370057 7.384768 4.200515 40 H 4.708914 8.511648 2.161045 9.969467 6.012540 41 H 5.595859 9.416783 2.143683 9.809149 5.324076 42 H 1.080353 6.922697 4.875093 8.198029 3.149387 43 H 7.616018 1.079835 9.810044 2.943346 8.514857 44 H 3.134034 8.550273 5.900650 8.599121 1.080329 45 H 9.170602 2.746973 11.342241 2.161771 9.649743 46 H 7.207746 4.023315 8.800286 2.145805 6.904822 47 H 10.881956 5.078146 13.181357 3.404476 10.986291 48 H 9.309490 5.884896 11.086397 3.404585 8.693374 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454859 1.435500 32 H 6.805347 6.145131 8.074218 7.523546 8.389468 33 H 5.741861 4.807017 6.813705 6.044023 6.944254 34 H 7.004600 6.341882 8.210330 7.650882 8.496030 35 H 6.206994 4.750952 7.156717 5.931191 7.039612 36 H 7.668291 6.413812 8.735326 7.651685 8.729714 37 H 6.494798 5.649363 7.607919 6.895978 7.784579 38 H 6.938074 5.164362 7.776986 6.238509 7.474541 39 H 8.777694 6.964139 9.657524 8.036350 9.329525 40 H 11.147364 10.200558 12.376782 11.527555 12.552402 41 H 11.190847 9.444752 12.118795 10.519556 11.815044 42 H 9.254202 8.431653 10.364935 9.635225 10.539001 43 H 2.931807 4.299623 4.260702 5.300772 5.285364 44 H 9.803835 8.154089 10.512542 8.987032 10.140346 45 H 1.084404 3.401710 2.132164 3.872102 3.385412 46 H 3.391585 1.083547 3.871719 2.147190 3.394387 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796144 0.000000 33 H 8.257873 3.317164 0.000000 34 H 9.859918 2.596403 1.778836 0.000000 35 H 8.288843 3.058563 4.272293 4.725593 0.000000 36 H 10.016858 2.494686 4.740905 4.534359 1.776170 37 H 9.103434 2.476318 4.895684 4.856784 1.774556 38 H 8.640476 4.034847 2.565180 3.477637 3.474066 39 H 10.479708 4.295651 4.508398 4.620589 3.509618 40 H 13.911375 4.513899 6.141292 4.680254 6.475780 41 H 12.960254 5.787020 6.573655 6.163913 5.544854 42 H 11.818264 4.753994 3.635531 2.542189 6.738453 43 H 6.625755 5.158460 4.667477 5.278371 5.935442 44 H 11.123741 6.907354 4.773289 5.187208 7.119049 45 H 4.584178 6.831614 6.000137 7.059240 6.641280 46 H 4.599206 5.581958 4.261003 5.806750 3.945556 47 H 2.674587 8.949794 7.729744 9.069280 8.158041 48 H 2.675620 8.054470 6.493999 8.154208 6.175052 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811587 0.000000 39 H 3.131689 4.675408 2.403600 0.000000 40 H 4.990415 6.194804 6.024034 4.948079 0.000000 41 H 4.508917 6.276539 4.742869 2.495742 4.297129 42 H 6.247745 7.042068 4.524330 5.262510 4.303762 43 H 6.831701 5.626761 6.640890 8.315176 9.350483 44 H 7.181750 8.308135 3.714362 4.576953 6.810683 45 H 7.950972 6.659781 7.492119 9.290221 11.199500 46 H 5.617945 5.090126 4.205283 5.936291 9.431957 47 H 9.705035 8.495792 8.823706 10.718803 13.287659 48 H 7.919662 7.341663 6.292785 8.001174 11.855552 41 42 43 44 45 41 H 0.000000 42 H 6.050990 0.000000 43 H 10.459953 7.592896 0.000000 44 H 5.556171 4.165027 9.356935 0.000000 45 H 11.634944 9.349083 2.297770 10.327205 0.000000 46 H 8.420667 7.811918 4.764484 7.317462 4.293870 47 H 13.172287 11.218688 4.718799 11.484696 2.456188 48 H 10.454793 9.996464 6.316748 8.892937 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480037 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833305 0.0628125 0.0597446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7617136048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7195695914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000002 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 4 cycles NFock= 4 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 0.000000057 -0.000002720 -0.000002286 2 9 0.000000022 -0.000001761 -0.000000825 3 9 -0.000000320 0.000001358 0.000000111 4 8 0.000000291 0.000000956 0.000000038 5 7 0.000000592 -0.000000711 0.000002565 6 7 0.000000865 0.000000132 -0.000001130 7 7 0.000000693 0.000000822 0.000002725 8 7 0.000000127 -0.000000230 0.000004251 9 7 -0.000000167 0.000001676 -0.000000052 10 6 0.000000007 -0.000000128 0.000000247 11 6 -0.000000200 0.000000020 -0.000001309 12 6 0.000000180 -0.000001124 0.000000864 13 6 -0.000000180 0.000000633 -0.000000776 14 6 -0.000000106 0.000000254 -0.000002817 15 6 -0.000000136 -0.000001279 -0.000000484 16 6 -0.000000314 -0.000000820 0.000000960 17 6 -0.000000107 0.000001945 0.000000494 18 6 -0.000000629 -0.000001230 -0.000001614 19 6 0.000000554 -0.000000192 0.000000141 20 6 -0.000000756 0.000002092 0.000000395 21 6 -0.000000221 -0.000001416 0.000002401 22 6 0.000000733 -0.000002327 -0.000001362 23 6 0.000000160 0.000001403 -0.000000426 24 6 0.000000157 -0.000000393 -0.000000875 25 6 -0.000000803 -0.000000275 0.000005248 26 6 0.000000661 -0.000001321 -0.000001317 27 6 -0.000000195 0.000001093 -0.000001028 28 6 -0.000000237 -0.000000890 -0.000000555 29 6 -0.000000276 0.000001130 -0.000000055 30 6 0.000000073 0.000000783 -0.000000818 31 6 -0.000000466 0.000000922 -0.000000341 32 1 0.000000273 -0.000000883 -0.000001739 33 1 0.000000275 -0.000001217 0.000001284 34 1 0.000000186 -0.000001981 0.000000809 35 1 -0.000000190 0.000001705 -0.000002075 36 1 -0.000000128 0.000001383 -0.000002386 37 1 -0.000000220 0.000000609 -0.000003397 38 1 -0.000000447 0.000001493 0.000001566 39 1 -0.000000201 0.000002619 0.000000560 40 1 0.000000083 -0.000001062 -0.000000334 41 1 -0.000000456 0.000003217 0.000000472 42 1 0.000000194 -0.000001949 0.000002860 43 1 0.000000493 -0.000003311 -0.000001795 44 1 -0.000000003 0.000001080 0.000005111 45 1 0.000000242 -0.000002359 -0.000001800 46 1 0.000000004 0.000001243 -0.000000213 47 1 0.000000212 -0.000001315 -0.000001330 48 1 -0.000000374 0.000002327 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005248 RMS 0.000001402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000827 RMS 0.000000216 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 182 209 211 257 264 DE= 3.23D-11 DEPred=-5.81D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00164 0.00282 0.00310 0.00488 0.00527 Eigenvalues --- 0.00713 0.01042 0.01165 0.01538 0.01755 Eigenvalues --- 0.01816 0.01884 0.01907 0.02074 0.02099 Eigenvalues --- 0.02144 0.02152 0.02184 0.02198 0.02198 Eigenvalues --- 0.02217 0.02222 0.02238 0.02264 0.02280 Eigenvalues --- 0.02283 0.02321 0.02361 0.02498 0.02517 Eigenvalues --- 0.02564 0.02788 0.03120 0.03961 0.04517 Eigenvalues --- 0.05020 0.05304 0.05579 0.05629 0.05644 Eigenvalues --- 0.05686 0.05916 0.06566 0.06947 0.07299 Eigenvalues --- 0.08216 0.08286 0.08651 0.09290 0.12524 Eigenvalues --- 0.13389 0.14774 0.15229 0.15527 0.15661 Eigenvalues --- 0.15926 0.15982 0.15994 0.16005 0.16030 Eigenvalues --- 0.16049 0.16064 0.16155 0.16486 0.16798 Eigenvalues --- 0.17726 0.19838 0.21225 0.21630 0.21870 Eigenvalues --- 0.22355 0.22760 0.23092 0.23283 0.23822 Eigenvalues --- 0.24233 0.24470 0.24643 0.24984 0.25137 Eigenvalues --- 0.25299 0.25528 0.26019 0.26848 0.27434 Eigenvalues --- 0.28626 0.29907 0.30355 0.31968 0.32449 Eigenvalues --- 0.32763 0.33772 0.34152 0.34476 0.34550 Eigenvalues --- 0.34671 0.34727 0.34972 0.35095 0.35373 Eigenvalues --- 0.35504 0.35553 0.35597 0.35619 0.35683 Eigenvalues --- 0.35754 0.35898 0.36139 0.36294 0.36993 Eigenvalues --- 0.37411 0.40150 0.41981 0.42217 0.42974 Eigenvalues --- 0.43351 0.43811 0.45163 0.45974 0.46562 Eigenvalues --- 0.46704 0.47305 0.47565 0.47931 0.47956 Eigenvalues --- 0.49470 0.50006 0.51027 0.51302 0.51634 Eigenvalues --- 0.53684 0.54297 0.55138 0.56378 0.62980 Eigenvalues --- 0.65888 0.67190 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.53802148D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53207 0.46793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53425 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 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0.00000 2.04660 R32 2.58412 -0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 0.00000 0.00000 -0.00000 0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 -0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 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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 0.000032 0.000004 NO Predicted change in Energy=-6.489770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710312 2.595251 2 9 0 -3.549841 -0.978249 1.772318 3 9 0 -6.993176 -0.952023 -1.392058 4 8 0 -0.814883 0.230126 -1.271337 5 7 0 -2.110123 2.017349 0.699258 6 7 0 1.553254 -1.056710 0.251086 7 7 0 -1.842851 2.724447 -0.423162 8 7 0 -3.649950 3.570791 0.627790 9 7 0 8.624559 1.003975 -1.667027 10 6 0 -1.512285 -0.225086 -0.138762 11 6 0 -0.879970 -1.585508 0.283922 12 6 0 -1.358437 0.815109 0.998568 13 6 0 -2.998292 -0.432514 -0.467531 14 6 0 -0.816993 -2.562773 -0.894355 15 6 0 0.486862 -1.414888 0.895932 16 6 0 -3.943201 -0.794321 0.490842 17 6 0 -3.470590 -0.256774 -1.768124 18 6 0 2.655288 -0.987984 1.077171 19 6 0 -5.286949 -0.974761 0.214090 20 6 0 -4.810327 -0.427863 -2.099023 21 6 0 -3.193796 2.528151 1.301923 22 6 0 2.412470 -1.306124 2.384750 23 6 0 -5.696811 -0.783873 -1.096160 24 6 0 3.949638 -0.574731 0.501318 25 6 0 -2.793084 3.643556 -0.419519 26 6 0 5.148116 -0.723117 1.210044 27 6 0 3.983997 -0.018786 -0.783154 28 6 0 6.352233 -0.316814 0.657994 29 6 0 5.183037 0.388984 -1.346166 30 6 0 6.372932 0.242745 -0.624800 31 6 0 7.618211 0.663569 -1.201730 32 1 0 -1.533996 -2.002954 1.054626 33 1 0 -0.303034 1.077077 1.095220 34 1 0 -1.721739 0.427231 1.949171 35 1 0 -0.154813 -2.176410 -1.669815 36 1 0 -1.811688 -2.712795 -1.320768 37 1 0 -0.436235 -3.529543 -0.556765 38 1 0 -1.005271 1.178587 -1.369879 39 1 0 -2.756045 0.014995 -2.535251 40 1 0 -5.984593 -1.252104 0.993830 41 1 0 -5.164886 -0.289047 -3.112983 42 1 0 -3.601857 2.117696 2.214160 43 1 0 3.096822 -1.312767 3.220012 44 1 0 -2.862613 4.390572 -1.196850 45 1 0 5.149721 -1.170897 2.197679 46 1 0 3.056712 0.090676 -1.332912 47 1 0 7.276207 -0.436322 1.212124 48 1 0 5.202009 0.821227 -2.340173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749408 4.676593 0.000000 4 O 4.603186 4.266615 6.291530 0.000000 5 N 5.071050 3.492542 6.085637 2.958895 0.000000 6 N 2.560267 5.325588 8.703583 3.095447 4.803231 7 N 5.961677 4.630757 6.401644 2.828030 1.353237 8 N 7.154699 4.691880 5.976018 4.775388 2.188460 9 N 9.349834 12.805245 15.742146 9.479371 11.039005 10 C 3.851528 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116455 6.370361 2.391568 3.829668 12 C 3.661400 2.935484 6.370881 2.406268 1.449137 13 C 5.012190 2.370433 4.133248 2.419189 2.855183 14 C 3.922269 4.134044 6.402145 2.818227 5.018895 15 C 1.745966 4.153755 7.835823 3.016234 4.308511 16 C 5.231397 1.353050 3.587831 3.733784 3.362901 17 C 6.247526 3.614075 3.610181 2.745297 3.620840 18 C 2.535068 6.243952 9.959480 4.363642 5.646591 19 C 6.538397 2.333588 2.343382 4.863911 4.390939 20 C 7.394968 4.108410 2.353587 4.132988 4.593533 21 C 5.937408 3.555682 5.814158 4.190681 1.341070 22 C 1.716224 6.002643 10.141787 5.113007 5.860051 23 C 7.493166 3.588235 1.340296 4.989199 4.892311 24 C 3.982660 7.617116 11.111814 5.146918 6.593843 25 C 7.096613 5.170871 6.301265 4.036134 2.088695 26 C 4.708262 8.719845 12.419110 6.528650 7.775158 27 C 4.968186 8.013097 11.033586 4.830065 6.594065 28 C 6.082093 9.986505 13.516884 7.442379 8.778467 29 C 6.286815 9.373229 12.249921 6.000490 7.747613 30 C 6.761083 10.280973 13.441316 7.216845 8.767244 31 C 8.192487 11.673299 14.701666 8.444512 10.004347 32 H 2.777004 2.372495 6.073991 3.303615 4.076891 33 H 3.338431 3.901869 7.420364 2.565133 2.075203 34 H 3.336900 2.312705 6.391729 3.351553 2.059514 35 H 4.386457 4.980972 6.952660 2.527032 5.198400 36 H 4.789858 3.949304 5.472953 3.107547 5.152071 37 H 3.830230 4.650620 7.094702 3.845660 5.928533 38 H 5.213119 4.582595 6.355706 0.972386 2.491094 39 H 6.453390 4.491303 4.493917 2.326343 3.858587 40 H 6.945152 2.570810 2.607633 5.835572 5.078151 41 H 8.347623 5.191295 2.596876 4.752234 5.402243 42 H 5.814291 3.127748 5.824863 4.845496 2.128442 43 H 2.453391 6.810715 11.099972 6.152574 6.675039 44 H 8.044167 6.173530 6.755958 4.637678 3.129481 45 H 4.442692 8.712085 12.664283 7.040841 8.069418 46 H 4.894769 7.377777 10.104007 3.874595 5.876901 47 H 6.784172 10.854069 14.514234 8.489845 9.715283 48 H 7.107573 9.835933 12.359849 6.139609 8.008503 6 7 8 9 10 6 N 0.000000 7 N 5.126918 0.000000 8 N 6.973450 2.255306 0.000000 9 N 7.611105 10.680538 12.748267 0.000000 10 C 3.200173 2.981594 4.423336 10.324814 0.000000 11 C 2.490239 4.472451 5.863314 10.042296 1.558599 12 C 3.541241 2.429310 3.603095 10.334471 1.548933 13 C 4.650011 3.362056 4.201291 11.772551 1.536012 14 C 3.032875 5.406395 6.925545 10.122332 2.553259 15 C 1.296654 4.929672 6.483989 8.868019 2.546136 16 C 5.507935 4.198644 4.377095 12.877843 2.574836 17 C 5.473219 3.653237 4.519162 12.161100 2.547703 18 C 1.378992 6.022159 7.793613 6.865182 4.407853 19 C 6.840795 5.094316 4.849017 14.176885 3.864532 20 C 6.812755 4.642358 4.977069 13.517875 3.841982 21 C 6.040693 2.199887 1.322737 12.280525 3.533180 22 C 2.313651 6.499048 7.976474 7.768108 4.789619 23 C 7.379225 5.254926 5.111237 14.443819 4.328870 24 C 2.457148 6.729946 8.657661 5.389704 5.510404 25 C 6.436837 1.322013 1.355127 11.785000 4.084809 26 C 3.735494 7.964086 9.807274 4.831774 6.813828 27 C 2.838212 6.450355 8.552951 4.833434 5.537772 28 C 4.872701 8.807813 10.731172 3.509084 7.905307 29 C 4.220967 7.461194 9.593855 3.510732 6.830977 30 C 5.068042 8.584788 10.634991 2.595290 7.914022 31 C 6.469446 9.714168 11.780090 1.159790 9.235018 32 H 3.327487 4.962617 5.977130 10.938247 2.141368 33 H 2.951511 2.718519 4.199875 9.345441 2.163475 34 H 3.976324 3.304517 3.917399 10.975218 2.197464 35 H 2.803762 5.331230 7.108114 9.337677 2.827458 36 H 4.066470 5.510923 6.830779 11.083751 2.770465 37 H 3.274995 6.411615 7.883266 10.192324 3.500292 38 H 3.764323 1.996872 4.087500 9.635995 1.934686 39 H 5.242355 3.554712 4.842271 11.456441 2.710671 40 H 7.576873 5.913955 5.370742 15.019900 4.726423 41 H 7.552462 5.229933 5.584511 13.925211 4.710794 42 H 6.364407 3.227649 2.151829 12.875916 3.923159 43 H 3.355993 7.346576 8.722826 7.733454 5.805882 44 H 7.160257 2.101066 2.149709 11.985208 4.924148 45 H 4.091068 8.422504 10.118418 5.633872 7.122909 46 H 2.466967 5.636498 7.806079 5.652138 4.733015 47 H 5.836151 9.788863 11.652438 3.490275 8.894217 48 H 4.853316 7.545013 9.732733 3.492903 7.143019 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528860 0.000000 14 C 1.532107 3.909783 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494555 0.000000 16 C 3.170516 3.086916 1.393641 3.849593 4.491621 17 C 3.561986 3.642075 1.394810 3.622525 4.909161 18 C 3.672101 4.400831 5.887072 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871442 5.830568 20 C 4.739860 4.801624 2.438290 4.685700 6.164754 21 C 4.828281 2.528849 3.454667 6.032440 5.409217 22 C 3.915571 4.543222 6.178595 4.770862 2.436467 23 C 5.074367 5.076033 2.792961 5.197868 6.527207 24 C 4.939033 5.509499 7.016597 5.349858 3.585025 25 C 5.612303 3.474089 4.081515 6.530614 6.170601 26 C 6.159484 6.689252 8.322419 6.587515 4.722764 27 C 5.220292 5.693112 7.001653 5.434495 4.122909 28 C 7.352161 7.800749 9.418732 7.671500 5.972014 29 C 6.581479 6.962058 8.269281 6.702041 5.507723 30 C 7.534778 7.920669 9.396837 7.722603 6.301285 31 C 8.915413 9.243619 10.698158 9.036394 7.718569 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842607 1.091717 3.462004 4.179840 2.621744 34 H 2.744584 1.089074 2.865169 4.224254 3.062782 35 H 2.166127 4.185471 3.545706 1.090457 2.752221 36 H 2.171153 4.246276 2.708453 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726574 38 H 3.223504 2.422063 2.716986 3.776154 3.753195 39 H 3.745531 3.883474 2.129417 3.619026 4.932954 40 H 5.164524 5.067022 3.424223 5.655722 6.474243 41 H 5.619634 5.710785 3.422446 5.384823 7.020056 42 H 4.984797 2.864843 3.749577 6.270974 5.561879 43 H 4.950746 5.414056 7.177968 5.814505 3.496235 44 H 6.468159 4.457167 4.879803 7.254313 7.021544 45 H 6.339680 6.909285 8.604573 6.862920 4.847301 46 H 4.573971 5.045211 6.138867 4.715793 3.720026 47 H 8.288873 8.727472 10.410887 8.628958 6.866787 48 H 7.047604 7.361161 8.504328 7.054801 6.140456 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627318 6.793877 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755648 1.390561 8.132487 2.424202 0.000000 21 C 3.501183 4.154228 6.828287 4.223158 4.787235 22 C 6.651569 7.277218 1.367456 8.006411 8.546599 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895900 7.766033 1.475713 9.249707 9.138946 25 C 4.674000 4.182143 7.305888 5.286745 4.844219 26 C 9.119998 9.130666 2.510379 10.485506 10.497985 27 C 8.066287 7.523143 2.483068 9.373304 8.901628 28 C 10.307857 10.118178 3.780685 11.666212 11.498531 29 C 9.384190 8.687941 3.762728 10.673088 10.054917 30 C 10.427979 9.922280 4.269927 11.753250 11.299926 31 C 11.775249 11.141335 5.705403 13.085558 12.508593 32 H 2.753709 3.842845 4.310542 3.980997 4.812562 33 H 4.137417 4.473400 3.607835 5.461304 5.725707 34 H 2.924689 4.164688 4.682049 4.205569 5.163180 35 H 4.574985 3.832629 4.105478 5.597489 4.991538 36 H 3.392022 2.997353 5.355274 4.177797 3.849471 37 H 4.569215 4.624470 4.322821 5.536294 5.579575 38 H 3.998260 2.880392 4.907319 5.047637 4.194137 39 H 3.349861 1.083013 6.583167 3.865743 2.146274 40 H 2.151708 3.865137 8.644319 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400910 4.638311 7.077418 4.050075 5.152069 43 H 7.568294 8.314297 2.211832 8.912768 9.570694 44 H 5.558695 4.721632 8.034131 6.054334 5.274924 45 H 9.259392 9.532733 2.740655 10.625309 10.872732 46 H 7.287529 6.551016 2.670796 8.552488 7.921244 47 H 11.248267 11.153823 4.655689 12.614233 12.531882 48 H 9.708733 8.758043 4.630041 10.943860 10.092832 21 22 23 24 25 21 C 0.000000 22 C 6.877818 0.000000 23 C 4.794307 8.840244 0.000000 24 C 7.829272 2.538728 9.780064 0.000000 25 C 2.089991 7.711099 5.337752 8.006634 0.000000 26 C 8.953584 3.033742 11.087592 1.400236 9.207929 27 C 7.896527 3.763317 9.716037 1.400044 7.711926 28 C 9.981740 4.413859 12.185018 2.421473 10.024091 29 C 9.042109 4.946632 10.945738 2.421408 8.664261 30 C 10.022855 5.209765 12.122492 2.794416 9.778727 31 C 11.253641 6.621350 13.393880 4.229915 10.857589 32 H 4.831873 4.222487 4.841597 5.693524 5.970048 33 H 3.241118 3.836208 6.112128 4.600697 3.883503 34 H 2.645703 4.503990 5.151893 5.938411 4.135604 35 H 6.340310 4.877277 5.742994 4.911793 6.511199 36 H 6.021315 5.792504 4.343428 6.409696 6.494504 37 H 6.910464 4.659530 5.958465 5.393175 7.551617 38 H 3.708031 5.652608 5.092810 5.579124 3.189912 39 H 4.607763 7.257087 3.370056 7.384762 4.200494 40 H 4.708906 8.511654 2.161045 9.969472 6.012552 41 H 5.595819 9.416785 2.143682 9.809146 5.324055 42 H 1.080353 6.922699 4.875054 8.198053 3.149385 43 H 7.616008 1.079835 9.810048 2.943347 8.514829 44 H 3.134033 8.550245 5.900652 8.599115 1.080329 45 H 9.170584 2.746967 11.342240 2.161771 9.649707 46 H 7.207807 4.023320 8.800287 2.145806 6.904879 47 H 10.881963 5.078144 13.181356 3.404476 10.986277 48 H 9.309564 5.884900 11.086397 3.404585 8.693444 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741856 4.807061 6.813713 6.044072 6.944285 34 H 7.004607 6.341920 8.210345 7.650924 8.496061 35 H 6.206988 4.750921 7.156705 5.931158 7.039589 36 H 7.668292 6.413788 8.735321 7.651657 8.729696 37 H 6.494815 5.649347 7.607928 6.895958 7.784571 38 H 6.938058 5.164372 7.776976 6.238524 7.474544 39 H 8.777688 6.964133 9.657517 8.036343 9.329518 40 H 11.147367 10.200566 12.376786 11.527564 12.552409 41 H 11.190844 9.444745 12.118790 10.519548 11.815037 42 H 9.254214 8.431703 10.364960 9.635285 10.539048 43 H 2.931802 4.299628 4.260699 5.300776 5.285366 44 H 9.803811 8.154118 10.512531 8.987073 10.140364 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257910 3.317153 0.000000 34 H 9.859954 2.596393 1.778836 0.000000 35 H 8.288816 3.058564 4.272301 4.725596 0.000000 36 H 10.016836 2.494691 4.740903 4.534352 1.776170 37 H 9.103421 2.476314 4.895686 4.856778 1.774556 38 H 8.640483 4.034845 2.565181 3.477636 3.474081 39 H 10.479700 4.295665 4.508392 4.620581 3.509650 40 H 13.911383 4.513899 6.141293 4.680253 6.475777 41 H 12.960244 5.787038 6.573650 6.163904 5.544881 42 H 11.818321 4.753979 3.635539 2.542191 6.738450 43 H 6.625757 5.158462 4.667453 5.278367 5.935437 44 H 11.123769 6.907354 4.773287 5.187206 7.119068 45 H 4.584178 6.831615 6.000112 7.059231 6.641283 46 H 4.599205 5.581955 4.261068 5.806800 3.945513 47 H 2.674588 8.949794 7.729744 9.069288 8.158035 48 H 2.675619 8.054466 6.494065 8.154262 6.175010 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811594 0.000000 39 H 3.131711 4.675433 2.403590 0.000000 40 H 4.990403 6.194784 6.024038 4.948079 0.000000 41 H 4.508938 6.276560 4.742864 2.495743 4.297129 42 H 6.247724 7.042051 4.524326 5.262476 4.303742 43 H 6.831708 5.626778 6.640866 8.315170 9.350490 44 H 7.181756 8.308143 3.714365 4.576937 6.810700 45 H 7.950984 6.659811 7.492094 9.290215 11.199501 46 H 5.617910 5.090095 4.205309 5.936286 9.431966 47 H 9.705035 8.495807 8.823692 10.718796 13.287663 48 H 7.919624 7.341631 6.292813 8.001168 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050944 0.000000 43 H 10.459954 7.592899 0.000000 44 H 5.556155 4.165025 9.356901 0.000000 45 H 11.634944 9.349077 2.297757 10.327161 0.000000 46 H 8.420660 7.811982 4.764491 7.317515 4.293871 47 H 13.172283 11.218705 4.718795 11.484673 2.456188 48 H 10.454782 9.996541 6.316755 8.893005 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833312 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7618354739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7196914321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. 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 3595 839. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2631 2116. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000356 -0.000002722 -0.000001790 2 9 0.000000232 -0.000001831 -0.000000442 3 9 -0.000000189 0.000001443 0.000000100 4 8 -0.000000116 0.000001269 0.000000413 5 7 0.000000178 -0.000000716 0.000002437 6 7 0.000000169 -0.000000191 -0.000001211 7 7 0.000000070 0.000000461 0.000003047 8 7 0.000000126 -0.000000592 0.000004240 9 7 -0.000000185 0.000001642 -0.000000100 10 6 0.000000004 0.000000106 0.000000046 11 6 0.000000003 -0.000000305 -0.000001422 12 6 0.000000148 -0.000001024 0.000001059 13 6 -0.000000059 0.000000476 0.000000063 14 6 -0.000000144 0.000000861 -0.000002414 15 6 0.000000032 -0.000001023 -0.000001308 16 6 0.000000014 -0.000000529 -0.000000066 17 6 -0.000000268 0.000001819 0.000000277 18 6 0.000000125 -0.000001127 -0.000001290 19 6 0.000000066 -0.000000207 -0.000000153 20 6 -0.000000340 0.000002166 0.000000325 21 6 0.000000089 -0.000001331 0.000003052 22 6 0.000000362 -0.000002464 -0.000001604 23 6 -0.000000142 0.000001155 0.000000049 24 6 0.000000054 -0.000000542 -0.000001047 25 6 -0.000000085 0.000000346 0.000004343 26 6 0.000000166 -0.000001291 -0.000001384 27 6 -0.000000093 0.000000758 -0.000000468 28 6 0.000000096 -0.000000732 -0.000001098 29 6 -0.000000186 0.000001302 -0.000000212 30 6 -0.000000085 0.000000581 -0.000000548 31 6 -0.000000239 0.000001097 -0.000000256 32 1 0.000000142 -0.000001081 -0.000001727 33 1 0.000000176 -0.000001148 0.000001239 34 1 0.000000259 -0.000002012 0.000000812 35 1 -0.000000232 0.000001680 -0.000002107 36 1 -0.000000194 0.000001346 -0.000002423 37 1 -0.000000112 0.000000551 -0.000003436 38 1 -0.000000203 0.000001389 0.000001461 39 1 -0.000000329 0.000002585 0.000000490 40 1 0.000000127 -0.000000997 -0.000000351 41 1 -0.000000423 0.000003192 0.000000526 42 1 0.000000316 -0.000002242 0.000002791 43 1 0.000000436 -0.000003333 -0.000001690 44 1 -0.000000114 0.000001198 0.000004987 45 1 0.000000305 -0.000002332 -0.000001812 46 1 -0.000000159 0.000001328 -0.000000234 47 1 0.000000166 -0.000001327 -0.000001370 48 1 -0.000000323 0.000002347 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004987 RMS 0.000001367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000029 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 211 265 DE= -6.73D-11 DEPred=-6.49D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00282 0.00323 0.00488 0.00515 Eigenvalues --- 0.00689 0.01042 0.01164 0.01538 0.01743 Eigenvalues --- 0.01807 0.01850 0.01894 0.02065 0.02100 Eigenvalues --- 0.02145 0.02152 0.02182 0.02195 0.02199 Eigenvalues --- 0.02216 0.02221 0.02238 0.02264 0.02279 Eigenvalues --- 0.02283 0.02318 0.02362 0.02487 0.02504 Eigenvalues --- 0.02539 0.02783 0.03018 0.03960 0.04513 Eigenvalues --- 0.05018 0.05301 0.05580 0.05624 0.05645 Eigenvalues --- 0.05686 0.05915 0.06565 0.06923 0.07275 Eigenvalues --- 0.08217 0.08285 0.08641 0.09290 0.12464 Eigenvalues --- 0.13390 0.14732 0.15067 0.15515 0.15655 Eigenvalues --- 0.15923 0.15981 0.15994 0.16005 0.16028 Eigenvalues --- 0.16048 0.16064 0.16150 0.16484 0.16770 Eigenvalues --- 0.17705 0.19820 0.20935 0.21601 0.21862 Eigenvalues --- 0.22352 0.22747 0.23007 0.23251 0.23805 Eigenvalues --- 0.24234 0.24408 0.24521 0.24983 0.25107 Eigenvalues --- 0.25299 0.25524 0.26019 0.26829 0.27431 Eigenvalues --- 0.28536 0.29923 0.30194 0.31974 0.32448 Eigenvalues --- 0.32702 0.33772 0.34003 0.34443 0.34537 Eigenvalues --- 0.34658 0.34719 0.34894 0.35082 0.35368 Eigenvalues --- 0.35503 0.35544 0.35588 0.35619 0.35676 Eigenvalues --- 0.35754 0.35844 0.36139 0.36233 0.36990 Eigenvalues --- 0.37322 0.40109 0.41981 0.42220 0.42979 Eigenvalues --- 0.43300 0.43792 0.44986 0.45954 0.46528 Eigenvalues --- 0.46703 0.47279 0.47497 0.47889 0.47931 Eigenvalues --- 0.49279 0.49946 0.50785 0.51249 0.51492 Eigenvalues --- 0.53687 0.53917 0.55035 0.56260 0.62596 Eigenvalues --- 0.65650 0.67094 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.59514866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72060835D-03 Quartic linear search produced a step of -0.00294. Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 0.00000 -0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 -0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 -0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 -0.00000 0.00000 0.00000 2.04660 R32 2.58412 -0.00000 -0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 -0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 -0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 -0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 -0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 -0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 -0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87534 -0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 0.00000 1.90162 A11 1.92967 0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 0.00000 0.00000 -0.00000 -0.00000 1.85633 A18 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 -0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 0.00000 0.00000 0.00000 0.00000 0.02508 D103 0.00969 -0.00000 0.00000 0.00000 0.00000 0.00969 D104 -3.11822 0.00000 0.00000 0.00000 0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D109 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D110 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 -0.00000 3.12300 D112 -0.01181 -0.00000 0.00000 -0.00000 -0.00000 -0.01181 D113 0.00120 0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.138280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757862 -1.710373 2.595247 2 9 0 -3.549832 -0.978249 1.772325 3 9 0 -6.993185 -0.951993 -1.392032 4 8 0 -0.814879 0.230092 -1.271349 5 7 0 -2.110089 2.017347 0.699233 6 7 0 1.553244 -1.056715 0.251092 7 7 0 -1.842800 2.724437 -0.423189 8 7 0 -3.649905 3.570800 0.627739 9 7 0 8.624527 1.004053 -1.667011 10 6 0 -1.512280 -0.225104 -0.138766 11 6 0 -0.879978 -1.585527 0.283930 12 6 0 -1.358420 0.815100 0.998555 13 6 0 -2.998291 -0.432520 -0.467527 14 6 0 -0.817012 -2.562805 -0.894338 15 6 0 0.486858 -1.414914 0.895936 16 6 0 -3.943198 -0.794319 0.490851 17 6 0 -3.470596 -0.256774 -1.768118 18 6 0 2.655281 -0.988001 1.077174 19 6 0 -5.286949 -0.974747 0.214106 20 6 0 -4.810335 -0.427851 -2.099009 21 6 0 -3.193765 2.528160 1.301883 22 6 0 2.412472 -1.306170 2.384746 23 6 0 -5.696817 -0.783855 -1.096141 24 6 0 3.949626 -0.574726 0.501323 25 6 0 -2.793027 3.643552 -0.419561 26 6 0 5.148110 -0.723136 1.210033 27 6 0 3.983973 -0.018738 -0.783131 28 6 0 6.352222 -0.316814 0.657986 29 6 0 5.183008 0.389051 -1.346140 30 6 0 6.372909 0.242788 -0.624790 31 6 0 7.618183 0.663631 -1.201716 32 1 0 -1.534006 -2.002959 1.054639 33 1 0 -0.303013 1.077056 1.095203 34 1 0 -1.721727 0.427235 1.949160 35 1 0 -0.154825 -2.176460 -1.669800 36 1 0 -1.811710 -2.712817 -1.320751 37 1 0 -0.436270 -3.529578 -0.556736 38 1 0 -1.005250 1.178555 -1.369893 39 1 0 -2.756052 0.014989 -2.535248 40 1 0 -5.984592 -1.252085 0.993850 41 1 0 -5.164899 -0.289030 -3.112967 42 1 0 -3.601838 2.117715 2.214119 43 1 0 3.096828 -1.312826 3.220004 44 1 0 -2.862542 4.390563 -1.196897 45 1 0 5.149724 -1.170951 2.197652 46 1 0 3.056683 0.090742 -1.332877 47 1 0 7.276201 -0.436341 1.212104 48 1 0 5.201971 0.821327 -2.340132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446283 0.000000 3 F 8.749415 4.676593 0.000000 4 O 4.603203 4.266616 6.291530 0.000000 5 N 5.071086 3.492561 6.085639 2.958893 0.000000 6 N 2.560267 5.325570 8.703578 3.095433 4.803197 7 N 5.961706 4.630780 6.401660 2.828030 1.353237 8 N 7.154739 4.691902 5.976007 4.775378 2.188461 9 N 9.349833 12.805217 15.742129 9.479343 11.038925 10 C 3.851545 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116445 6.370362 2.391569 3.829668 12 C 3.661433 2.935491 6.370879 2.406269 1.449137 13 C 5.012203 2.370433 4.133248 2.419188 2.855185 14 C 3.922253 4.134031 6.402150 2.818229 5.018896 15 C 1.745966 4.153745 7.835823 3.016237 4.308508 16 C 5.231405 1.353050 3.587831 3.733784 3.362912 17 C 6.247540 3.614075 3.610181 2.745296 3.620832 18 C 2.535068 6.243938 9.959476 4.363636 5.646566 19 C 6.538403 2.333588 2.343382 4.863911 4.390948 20 C 7.394979 4.108410 2.353587 4.132987 4.593526 21 C 5.937450 3.555700 5.814141 4.190673 1.341071 22 C 1.716224 6.002638 10.141788 5.113015 5.860057 23 C 7.493174 3.588235 1.340296 4.989198 4.892312 24 C 3.982659 7.617096 11.111806 5.146902 6.593797 25 C 7.096646 5.170895 6.301274 4.036127 2.088695 26 C 4.708262 8.719831 12.419104 6.528640 7.775128 27 C 4.968185 8.013067 11.033572 4.830037 6.593985 28 C 6.082093 9.986487 13.516875 7.442364 8.778424 29 C 6.286814 9.373197 12.249905 6.000459 7.747526 30 C 6.761082 10.280948 13.441303 7.216820 8.767175 31 C 8.192487 11.673271 14.701650 8.444486 10.004271 32 H 2.777002 2.372479 6.073990 3.303616 4.076892 33 H 3.338465 3.901872 7.420362 2.565136 2.075202 34 H 3.336938 2.312709 6.391722 3.351554 2.059515 35 H 4.386441 4.980964 6.952671 2.527038 5.198403 36 H 4.789847 3.949293 5.472957 3.107543 5.152070 37 H 3.830203 4.650600 7.094702 3.845664 5.928533 38 H 5.213138 4.582602 6.355713 0.972386 2.491090 39 H 6.453406 4.491303 4.493917 2.326341 3.858572 40 H 6.945155 2.570810 2.607633 5.835572 5.078165 41 H 8.347635 5.191295 2.596876 4.752233 5.402232 42 H 5.814336 3.127759 5.824832 4.845487 2.128442 43 H 2.453392 6.810713 11.099975 6.152585 6.675053 44 H 8.044197 6.173556 6.755975 4.637671 3.129481 45 H 4.442692 8.712078 12.664280 7.040836 8.069411 46 H 4.894768 7.377741 10.103991 3.874558 5.876803 47 H 6.784172 10.854055 14.514227 8.489832 9.715249 48 H 7.107572 9.835896 12.359829 6.139572 8.008398 6 7 8 9 10 6 N 0.000000 7 N 5.126878 0.000000 8 N 6.973415 2.255307 0.000000 9 N 7.611105 10.680437 12.748166 0.000000 10 C 3.200157 2.981598 4.423331 10.324786 0.000000 11 C 2.490239 4.472453 5.863311 10.042296 1.558599 12 C 3.541212 2.429310 3.603095 10.334417 1.548934 13 C 4.650001 3.362068 4.201283 11.772527 1.536012 14 C 3.032892 5.406399 6.925541 10.122359 2.553259 15 C 1.296654 4.929667 6.483986 8.868019 2.546136 16 C 5.507923 4.198664 4.377102 12.877819 2.574837 17 C 5.473215 3.653241 4.519138 12.161081 2.547703 18 C 1.378992 6.022127 7.793589 6.865182 4.407844 19 C 6.840785 5.094337 4.849022 14.176862 3.864533 20 C 6.812752 4.642365 4.977044 13.517858 3.841982 21 C 6.040662 2.199888 1.322737 12.280443 3.533175 22 C 2.313651 6.499048 7.976485 7.768107 4.789624 23 C 7.379219 5.254942 5.111226 14.443801 4.328870 24 C 2.457148 6.729888 8.657612 5.389704 5.510387 25 C 6.436797 1.322013 1.355127 11.784890 4.084808 26 C 3.735492 7.964043 9.807243 4.831774 6.813816 27 C 2.838213 6.450260 8.552861 4.833434 5.537742 28 C 4.872700 8.807754 10.731123 3.509084 7.905290 29 C 4.220968 7.461088 9.593752 3.510732 6.830946 30 C 5.068041 8.584701 10.634909 2.595290 7.913997 31 C 6.469445 9.714073 11.779997 1.159791 9.234992 32 H 3.327489 4.962620 5.977128 10.938249 2.141368 33 H 2.951473 2.718515 4.199877 9.345380 2.163476 34 H 3.976302 3.304518 3.917401 10.975171 2.197464 35 H 2.803775 5.331236 7.108112 9.337703 2.827461 36 H 4.066482 5.510926 6.830770 11.083774 2.770463 37 H 3.275027 6.411619 7.883261 10.192377 3.500292 38 H 3.764295 1.996870 4.087489 9.635940 1.934686 39 H 5.242353 3.554705 4.842236 11.456424 2.710671 40 H 7.576861 5.913980 5.370756 15.019876 4.726424 41 H 7.552462 5.229936 5.584477 13.925197 4.710794 42 H 6.364382 3.227649 2.151829 12.875846 3.923152 43 H 3.355992 7.346582 8.722846 7.733453 5.805890 44 H 7.160215 2.101065 2.149709 11.985083 4.924148 45 H 4.091065 8.422484 10.118414 5.633872 7.122905 46 H 2.466970 5.636383 7.805968 5.652138 4.732978 47 H 5.836149 9.788814 11.652401 3.490275 8.894204 48 H 4.853317 7.544886 9.732603 3.492903 7.142983 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078678 0.000000 15 C 1.507282 2.896298 3.869159 2.494556 0.000000 16 C 3.170511 3.086919 1.393641 3.849588 4.491617 17 C 3.561992 3.642070 1.394810 3.622537 4.909166 18 C 3.672102 4.400812 5.887065 4.292282 2.217468 19 C 4.449643 4.387739 2.448794 4.871438 5.830565 20 C 4.739865 4.801619 2.438290 4.685711 6.164758 21 C 4.828278 2.528849 3.454656 6.032435 5.409216 22 C 3.915571 4.543229 6.178598 4.770858 2.436467 23 C 5.074368 5.076031 2.792961 5.197872 6.527207 24 C 4.939034 5.509465 7.016583 5.349875 3.585025 25 C 5.612301 3.474088 4.081519 6.530613 6.170596 26 C 6.159483 6.689232 8.322410 6.587522 4.722762 27 C 5.220294 5.693053 7.001631 5.434529 4.122910 28 C 7.352161 7.800719 9.418718 7.671512 5.972013 29 C 6.581480 6.961996 8.269256 6.702076 5.507724 30 C 7.534778 7.920621 9.396817 7.722628 6.301284 31 C 8.915413 9.243567 10.698135 9.036420 7.718568 32 H 1.093615 2.824080 2.631994 2.150818 2.110657 33 H 2.842605 1.091717 3.462003 4.179839 2.621739 34 H 2.744585 1.089074 2.865165 4.224255 3.062783 35 H 2.166127 4.185473 3.545713 1.090457 2.752219 36 H 2.171153 4.246274 2.708454 1.092591 3.446979 37 H 2.164007 4.705902 4.020407 1.092515 2.726577 38 H 3.223504 2.422060 2.716991 3.776157 3.753192 39 H 3.745540 3.883467 2.129417 3.619045 4.932961 40 H 5.164519 5.067025 3.424223 5.655715 6.474238 41 H 5.619641 5.710779 3.422446 5.384839 7.020062 42 H 4.984792 2.864843 3.749559 6.270967 5.561880 43 H 4.950746 5.414069 7.177973 5.814499 3.496235 44 H 6.468158 4.457166 4.879810 7.254314 7.021538 45 H 6.339677 6.909281 8.604569 6.862915 4.847299 46 H 4.573974 5.045136 6.138839 4.715840 3.720028 47 H 8.288871 8.727450 10.410877 8.628965 6.866786 48 H 7.047606 7.361087 8.504298 7.054845 6.140457 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627308 6.793875 0.000000 19 C 1.383767 2.782776 7.988998 0.000000 20 C 2.755649 1.390561 8.132486 2.424203 0.000000 21 C 3.501184 4.154202 6.828267 4.223155 4.787208 22 C 6.651568 7.277224 1.367455 8.006410 8.546604 23 C 2.365128 2.384413 8.632642 1.386066 1.385038 24 C 7.895885 7.766025 1.475713 9.249694 9.138940 25 C 4.674017 4.182134 7.305857 5.286764 4.844213 26 C 9.119987 9.130660 2.510378 10.485496 10.497980 27 C 8.066263 7.523128 2.483067 9.373283 8.901616 28 C 10.307842 10.118168 3.780685 11.666200 11.498523 29 C 9.384164 8.687923 3.762728 10.673065 10.054902 30 C 10.427958 9.922265 4.269927 11.753231 11.299913 31 C 11.775225 11.141318 5.705403 13.085537 12.508578 32 H 2.753701 3.842850 4.310543 3.980992 4.812566 33 H 4.137418 4.473398 3.607809 5.461305 5.725704 34 H 2.924687 4.164681 4.682035 4.205565 5.163172 35 H 4.574985 3.832648 4.105484 5.597492 4.991555 36 H 3.392017 2.997363 5.355281 4.177794 3.849482 37 H 4.569204 4.624481 4.322842 5.536285 5.579584 38 H 3.998267 2.880396 4.907299 5.047645 4.194142 39 H 3.349862 1.083013 6.583168 3.865744 2.146275 40 H 2.151708 3.865137 8.644309 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400900 4.638279 7.077404 4.050059 5.152033 43 H 7.568295 8.314304 2.211831 8.912769 9.570701 44 H 5.558715 4.721627 8.034097 6.054357 5.274924 45 H 9.259387 9.532731 2.740655 10.625304 10.872731 46 H 7.287499 6.550998 2.670796 8.552463 7.921229 47 H 11.248256 11.153815 4.655688 12.614223 12.531875 48 H 9.708702 8.758020 4.630040 10.943833 10.092813 21 22 23 24 25 21 C 0.000000 22 C 6.877832 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829230 2.538728 9.780055 0.000000 25 C 2.089990 7.711102 5.337760 8.006576 0.000000 26 C 8.953560 3.033743 11.087585 1.400235 9.207887 27 C 7.896449 3.763315 9.716021 1.400044 7.711827 28 C 9.981701 4.413859 12.185008 2.421472 10.024030 29 C 9.042021 4.946631 10.945720 2.421408 8.664148 30 C 10.022787 5.209764 12.122477 2.794415 9.778635 31 C 11.253564 6.621349 13.393863 4.229915 10.857485 32 H 4.831870 4.222486 4.841596 5.693525 5.970048 33 H 3.241122 3.836214 6.112127 4.600654 3.883501 34 H 2.645705 4.504001 5.151887 5.938384 4.135604 35 H 6.340308 4.877270 5.743004 4.911807 6.511201 36 H 6.021306 5.792501 4.343432 6.409709 6.494501 37 H 6.910458 4.659527 5.958465 5.393210 7.551616 38 H 3.708021 5.652610 5.092817 5.579090 3.189904 39 H 4.607732 7.257096 3.370056 7.384757 4.200472 40 H 4.708911 8.511650 2.161045 9.969457 6.012576 41 H 5.595787 9.416792 2.143682 9.809143 5.324041 42 H 1.080353 6.922718 4.875024 8.198019 3.149385 43 H 7.616031 1.079835 9.810051 2.943346 8.514840 44 H 3.134032 8.550246 5.900667 8.599051 1.080329 45 H 9.170585 2.746969 11.342237 2.161771 9.649691 46 H 7.207709 4.023318 8.800268 2.145806 6.904760 47 H 10.881935 5.078145 13.181348 3.404476 10.986228 48 H 9.309455 5.884898 11.086374 3.404585 8.693305 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425249 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454859 1.435500 32 H 6.805348 6.145130 8.074219 7.523545 8.389468 33 H 5.741830 4.806990 6.813676 6.044000 6.944229 34 H 7.004592 6.341870 8.210322 7.650871 8.496020 35 H 6.206989 4.750958 7.156713 5.931194 7.039611 36 H 7.668297 6.413816 8.735331 7.651686 8.729716 37 H 6.494835 5.649407 7.607958 6.896020 7.784619 38 H 6.938032 5.164315 7.776941 6.238463 7.474495 39 H 8.777684 6.964121 9.657509 8.036328 9.329505 40 H 11.147357 10.200543 12.376773 11.527539 12.552389 41 H 11.190841 9.444737 12.118784 10.519537 11.815027 42 H 9.254199 8.431635 10.364931 9.635208 10.538991 43 H 2.931803 4.299625 4.260700 5.300774 5.285364 44 H 9.803763 8.154012 10.512462 8.986948 10.140261 45 H 1.084404 3.401711 2.132164 3.872103 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796142 0.000000 33 H 8.257851 3.317149 0.000000 34 H 9.859910 2.596391 1.778836 0.000000 35 H 8.288840 3.058563 4.272302 4.725598 0.000000 36 H 10.016858 2.494693 4.740900 4.534351 1.776170 37 H 9.103472 2.476312 4.895685 4.856777 1.774556 38 H 8.640430 4.034844 2.565178 3.477634 3.474088 39 H 10.479684 4.295672 4.508388 4.620573 3.509676 40 H 13.911361 4.513891 6.141295 4.680251 6.475776 41 H 12.960233 5.787043 6.573646 6.163895 5.544904 42 H 11.818255 4.753975 3.635545 2.542193 6.738446 43 H 6.625756 5.158461 4.667465 5.278383 5.935427 44 H 11.123652 6.907354 4.773285 5.187206 7.119070 45 H 4.584178 6.831615 6.000105 7.059233 6.641271 46 H 4.599205 5.581957 4.260979 5.806737 3.945568 47 H 2.674588 8.949795 7.729716 9.069273 8.158035 48 H 2.675619 8.054468 6.493980 8.154197 6.175058 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811598 0.000000 39 H 3.131727 4.675452 2.403590 0.000000 40 H 4.990397 6.194769 6.024046 4.948079 0.000000 41 H 4.508953 6.276575 4.742868 2.495743 4.297129 42 H 6.247712 7.042043 4.524316 5.262442 4.303734 43 H 6.831703 5.626770 6.640872 8.315180 9.350488 44 H 7.181755 8.308143 3.714358 4.576917 6.810731 45 H 7.950979 6.659812 7.492080 9.290214 11.199495 46 H 5.617948 5.090170 4.205236 5.936272 9.431940 47 H 9.705040 8.495829 8.823663 10.718789 13.287652 48 H 7.919661 7.341705 6.292740 8.001148 11.855533 41 42 43 44 45 41 H 0.000000 42 H 6.050903 0.000000 43 H 10.459963 7.592927 0.000000 44 H 5.556147 4.165025 9.356910 0.000000 45 H 11.634943 9.349087 2.297762 10.327139 0.000000 46 H 8.420651 7.811895 4.764487 7.317389 4.293870 47 H 13.172278 11.218688 4.718797 11.484615 2.456188 48 H 10.454768 9.996443 6.316751 8.892851 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833300 0.0628128 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7630174255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7208733607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= 0.000002 -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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2507 2072. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1626 979. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000223 -0.000002508 -0.000001845 2 9 0.000000216 -0.000001821 -0.000000365 3 9 -0.000000238 0.000001423 0.000000086 4 8 -0.000000118 0.000001165 0.000000536 5 7 -0.000000188 -0.000000846 0.000002710 6 7 -0.000000223 -0.000000602 -0.000001175 7 7 -0.000000017 0.000000442 0.000003058 8 7 0.000000269 -0.000000921 0.000004427 9 7 -0.000000209 0.000001566 -0.000000063 10 6 -0.000000073 0.000000165 0.000000175 11 6 0.000000065 -0.000000223 -0.000001342 12 6 0.000000337 -0.000001169 0.000001182 13 6 -0.000000168 0.000000515 -0.000000107 14 6 -0.000000115 0.000000963 -0.000002517 15 6 0.000000304 -0.000000702 -0.000001480 16 6 0.000000154 -0.000000411 -0.000000259 17 6 -0.000000165 0.000001789 0.000000484 18 6 -0.000000021 -0.000001152 -0.000001487 19 6 0.000000016 -0.000000218 -0.000000154 20 6 -0.000000283 0.000002128 0.000000351 21 6 0.000000286 -0.000001282 0.000003107 22 6 0.000000313 -0.000002563 -0.000001281 23 6 -0.000000103 0.000001154 0.000000067 24 6 0.000000184 -0.000000586 -0.000000986 25 6 -0.000000141 0.000000661 0.000004045 26 6 0.000000372 -0.000001213 -0.000001280 27 6 -0.000000096 0.000000779 -0.000000723 28 6 -0.000000019 -0.000000695 -0.000001243 29 6 0.000000110 0.000001240 -0.000000077 30 6 0.000000094 0.000000667 -0.000000697 31 6 -0.000000531 0.000001068 -0.000000171 32 1 0.000000172 -0.000001168 -0.000001764 33 1 0.000000147 -0.000001116 0.000001289 34 1 0.000000281 -0.000002004 0.000000690 35 1 -0.000000258 0.000001685 -0.000002106 36 1 -0.000000144 0.000001323 -0.000002396 37 1 -0.000000079 0.000000549 -0.000003472 38 1 -0.000000187 0.000001404 0.000001391 39 1 -0.000000392 0.000002562 0.000000519 40 1 0.000000127 -0.000001013 -0.000000351 41 1 -0.000000456 0.000003194 0.000000493 42 1 0.000000354 -0.000002200 0.000002571 43 1 0.000000493 -0.000003306 -0.000001617 44 1 -0.000000128 0.000001267 0.000004932 45 1 0.000000279 -0.000002234 -0.000001786 46 1 -0.000000241 0.000001261 -0.000000253 47 1 0.000000142 -0.000001267 -0.000001328 48 1 -0.000000343 0.000002249 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004932 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000116 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 211 266 DE= 2.73D-12 DEPred=-1.14D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00215 0.00238 0.00326 0.00491 0.00557 Eigenvalues --- 0.00746 0.01045 0.01172 0.01538 0.01754 Eigenvalues --- 0.01765 0.01873 0.01891 0.02054 0.02099 Eigenvalues --- 0.02145 0.02153 0.02184 0.02197 0.02199 Eigenvalues --- 0.02217 0.02221 0.02238 0.02263 0.02280 Eigenvalues --- 0.02283 0.02326 0.02358 0.02465 0.02501 Eigenvalues --- 0.02543 0.02789 0.02998 0.03958 0.04488 Eigenvalues --- 0.05017 0.05302 0.05591 0.05626 0.05663 Eigenvalues --- 0.05693 0.05909 0.06565 0.06983 0.07257 Eigenvalues --- 0.08219 0.08290 0.08679 0.09289 0.12427 Eigenvalues --- 0.13391 0.14704 0.14996 0.15524 0.15653 Eigenvalues --- 0.15927 0.15981 0.15994 0.16005 0.16026 Eigenvalues --- 0.16049 0.16064 0.16146 0.16493 0.16767 Eigenvalues --- 0.17699 0.19756 0.21064 0.21589 0.21854 Eigenvalues --- 0.22363 0.22777 0.23008 0.23266 0.23801 Eigenvalues --- 0.24237 0.24420 0.24535 0.24986 0.25082 Eigenvalues --- 0.25299 0.25516 0.26020 0.26910 0.27426 Eigenvalues --- 0.28505 0.29915 0.30179 0.31987 0.32448 Eigenvalues --- 0.32720 0.33772 0.34018 0.34428 0.34537 Eigenvalues --- 0.34677 0.34718 0.34881 0.35112 0.35371 Eigenvalues --- 0.35503 0.35539 0.35587 0.35623 0.35674 Eigenvalues --- 0.35755 0.35858 0.36137 0.36244 0.37003 Eigenvalues --- 0.37291 0.40164 0.41997 0.42231 0.42979 Eigenvalues --- 0.43358 0.43869 0.45072 0.45976 0.46520 Eigenvalues --- 0.46704 0.47255 0.47469 0.47917 0.47952 Eigenvalues --- 0.49302 0.49953 0.50744 0.51260 0.51461 Eigenvalues --- 0.53704 0.53770 0.55050 0.56218 0.62475 Eigenvalues --- 0.65495 0.67085 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.99534502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20046 0.79954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 0.00000 -0.00000 0.00000 0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 -0.00000 0.00000 2.73847 R9 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 -0.00000 0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 -0.00000 0.00000 2.94532 R17 2.92706 0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 -0.00000 -0.00000 0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 -0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R26 2.06066 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04157 -0.00000 -0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 -0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 -0.00000 0.00000 -0.00000 0.00000 2.64501 R48 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R49 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 -0.00000 -0.00000 -0.00000 -0.00000 2.71270 A1 1.56121 0.00000 -0.00000 0.00000 0.00000 1.56121 A2 1.87586 0.00000 -0.00000 0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 0.00000 0.00000 -0.00000 0.00000 1.79161 A8 1.79071 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85633 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A22 1.89723 -0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A24 1.89882 -0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94829 -0.00000 0.00000 -0.00000 0.00000 1.94829 A26 1.90782 0.00000 -0.00000 -0.00000 -0.00000 1.90782 A27 2.14577 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A29 2.03125 -0.00000 -0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 0.00000 0.00000 0.00000 1.92395 A31 1.92869 0.00000 -0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 -0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 -0.00000 -0.00000 0.00000 -0.00000 1.89826 A35 1.89271 -0.00000 -0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 -0.00000 -0.00000 1.98572 A37 2.11388 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 A41 2.15883 0.00000 0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 -0.00000 -0.00000 0.00000 0.00000 2.04682 A49 2.11207 0.00000 -0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 0.00000 2.12045 A53 2.09586 -0.00000 -0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 -0.00000 0.00000 0.00000 1.92823 A55 2.14119 -0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 A58 2.11143 0.00000 -0.00000 -0.00000 -0.00000 2.11143 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25046 A60 2.06852 0.00000 0.00000 -0.00000 -0.00000 2.06852 A61 2.08456 0.00000 0.00000 0.00000 0.00000 2.08456 A62 2.13011 -0.00000 -0.00000 0.00000 -0.00000 2.13011 A63 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A64 2.08373 -0.00000 -0.00000 -0.00000 -0.00000 2.08373 A65 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A66 2.00346 -0.00000 -0.00000 0.00000 -0.00000 2.00346 A67 2.12352 0.00000 0.00000 -0.00000 0.00000 2.12352 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10134 0.00000 0.00000 0.00000 0.00000 2.10135 A71 2.07451 0.00000 -0.00000 -0.00000 -0.00000 2.07451 A72 2.10685 -0.00000 -0.00000 0.00000 -0.00000 2.10685 A73 2.07670 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3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 -0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 -0.00000 -0.00000 -3.11822 D105 3.13221 0.00000 -0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 -0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 -0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 -0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D118 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.046608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710326 2.595252 2 9 0 -3.549840 -0.978261 1.772317 3 9 0 -6.993177 -0.952012 -1.392057 4 8 0 -0.814880 0.230118 -1.271336 5 7 0 -2.110115 2.017347 0.699256 6 7 0 1.553252 -1.056710 0.251089 7 7 0 -1.842832 2.724446 -0.423162 8 7 0 -3.649939 3.570793 0.627776 9 7 0 8.624549 1.003987 -1.667032 10 6 0 -1.512284 -0.225092 -0.138760 11 6 0 -0.879972 -1.585514 0.283926 12 6 0 -1.358436 0.815104 0.998569 13 6 0 -2.998291 -0.432517 -0.467530 14 6 0 -0.816996 -2.562781 -0.894350 15 6 0 0.486861 -1.414895 0.895935 16 6 0 -3.943200 -0.794326 0.490842 17 6 0 -3.470591 -0.256768 -1.768122 18 6 0 2.655286 -0.987986 1.077173 19 6 0 -5.286950 -0.974762 0.214090 20 6 0 -4.810328 -0.427853 -2.099021 21 6 0 -3.193793 2.528150 1.301911 22 6 0 2.412470 -1.306132 2.384751 23 6 0 -5.696811 -0.783866 -1.096159 24 6 0 3.949635 -0.574727 0.501319 25 6 0 -2.793064 3.643557 -0.419525 26 6 0 5.148113 -0.723111 1.210044 27 6 0 3.983991 -0.018781 -0.783152 28 6 0 6.352229 -0.316806 0.657992 29 6 0 5.183029 0.388992 -1.346166 30 6 0 6.372925 0.242754 -0.624802 31 6 0 7.618202 0.663580 -1.201733 32 1 0 -1.533998 -2.002957 1.054630 33 1 0 -0.303032 1.077068 1.095224 34 1 0 -1.721743 0.427228 1.949171 35 1 0 -0.154813 -2.176422 -1.669809 36 1 0 -1.811692 -2.712799 -1.320764 37 1 0 -0.436244 -3.529552 -0.556757 38 1 0 -1.005262 1.178580 -1.369876 39 1 0 -2.756045 0.015003 -2.535248 40 1 0 -5.984594 -1.252108 0.993829 41 1 0 -5.164887 -0.289030 -3.112980 42 1 0 -3.601862 2.117696 2.214145 43 1 0 3.096824 -1.312777 3.220011 44 1 0 -2.862584 4.390574 -1.196856 45 1 0 5.149721 -1.170892 2.197678 46 1 0 3.056705 0.090679 -1.332909 47 1 0 7.276204 -0.436313 1.212121 48 1 0 5.201999 0.821235 -2.340172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749413 4.676593 0.000000 4 O 4.603187 4.266616 6.291531 0.000000 5 N 5.071057 3.492554 6.085637 2.958894 0.000000 6 N 2.560267 5.325583 8.703582 3.095441 4.803222 7 N 5.961679 4.630771 6.401653 2.828030 1.353237 8 N 7.154708 4.691895 5.976013 4.775383 2.188460 9 N 9.349834 12.805240 15.742138 9.479360 11.038987 10 C 3.851531 2.893288 5.669158 1.405815 2.467429 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661406 2.935489 6.370879 2.406269 1.449137 13 C 5.012194 2.370434 4.133248 2.419189 2.855184 14 C 3.922266 4.134036 6.402148 2.818228 5.018895 15 C 1.745966 4.153752 7.835824 3.016233 4.308509 16 C 5.231400 1.353050 3.587831 3.733784 3.362907 17 C 6.247531 3.614075 3.610181 2.745297 3.620835 18 C 2.535068 6.243950 9.959479 4.363636 5.646583 19 C 6.538401 2.333588 2.343382 4.863911 4.390943 20 C 7.394973 4.108410 2.353587 4.132988 4.593528 21 C 5.937420 3.555695 5.814148 4.190677 1.341071 22 C 1.716224 6.002643 10.141789 5.113005 5.860050 23 C 7.493170 3.588235 1.340296 4.989199 4.892310 24 C 3.982660 7.617112 11.111811 5.146910 6.593830 25 C 7.096618 5.170888 6.301271 4.036131 2.088695 26 C 4.708262 8.719842 12.419108 6.528643 7.775146 27 C 4.968186 8.013091 11.033580 4.830055 6.594048 28 C 6.082093 9.986501 13.516880 7.442371 8.778453 29 C 6.286815 9.373223 12.249914 6.000479 7.747596 30 C 6.761083 10.280969 13.441310 7.216835 8.767227 31 C 8.192487 11.673294 14.701658 8.444502 10.004329 32 H 2.777005 2.372487 6.073994 3.303616 4.076892 33 H 3.338434 3.901871 7.420362 2.565135 2.075202 34 H 3.336912 2.312708 6.391723 3.351554 2.059514 35 H 4.386452 4.980967 6.952664 2.527035 5.198401 36 H 4.789856 3.949295 5.472956 3.107546 5.152070 37 H 3.830225 4.650608 7.094703 3.845661 5.928533 38 H 5.213120 4.582599 6.355709 0.972386 2.491092 39 H 6.453395 4.491303 4.493917 2.326342 3.858578 40 H 6.945155 2.570810 2.607633 5.835572 5.078159 41 H 8.347629 5.191295 2.596876 4.752234 5.402236 42 H 5.814306 3.127757 5.824845 4.845492 2.128442 43 H 2.453391 6.810717 11.099975 6.152573 6.675039 44 H 8.044170 6.173548 6.755970 4.637675 3.129481 45 H 4.442692 8.712084 12.664283 7.040835 8.069409 46 H 4.894769 7.377770 10.104000 3.874584 5.876884 47 H 6.784172 10.854066 14.514231 8.489837 9.715269 48 H 7.107574 9.835926 12.359840 6.139598 8.008484 6 7 8 9 10 6 N 0.000000 7 N 5.126904 0.000000 8 N 6.973440 2.255307 0.000000 9 N 7.611104 10.680508 12.748242 0.000000 10 C 3.200169 2.981597 4.423334 10.324806 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541235 2.429310 3.603095 10.334462 1.548933 13 C 4.650008 3.362063 4.201288 11.772543 1.536012 14 C 3.032878 5.406397 6.925544 10.122334 2.553259 15 C 1.296654 4.929668 6.483988 8.868018 2.546136 16 C 5.507932 4.198656 4.377102 12.877837 2.574837 17 C 5.473217 3.653239 4.519150 12.161091 2.547703 18 C 1.378992 6.022144 7.793605 6.865182 4.407849 19 C 6.840792 5.094328 4.849022 14.176878 3.864532 20 C 6.812754 4.642361 4.977056 13.517866 3.841982 21 C 6.040686 2.199888 1.322737 12.280509 3.533178 22 C 2.313651 6.499041 7.976475 7.768109 4.789619 23 C 7.379223 5.254935 5.111232 14.443811 4.328870 24 C 2.457148 6.729924 8.657647 5.389704 5.510399 25 C 6.436823 1.322013 1.355127 11.784968 4.084809 26 C 3.735494 7.964065 9.807261 4.831774 6.813823 27 C 2.838211 6.450329 8.552931 4.833434 5.537764 28 C 4.872701 8.807788 10.731155 3.509084 7.905301 29 C 4.220967 7.461167 9.593832 3.510732 6.830969 30 C 5.068041 8.584761 10.634970 2.595290 7.914015 31 C 6.469445 9.714140 11.780067 1.159790 9.235011 32 H 3.327488 4.962619 5.977131 10.938247 2.141368 33 H 2.951502 2.718517 4.199876 9.345432 2.163476 34 H 3.976323 3.304518 3.917400 10.975214 2.197464 35 H 2.803763 5.331233 7.108113 9.337677 2.827459 36 H 4.066472 5.510926 6.830775 11.083751 2.770464 37 H 3.275004 6.411617 7.883264 10.192333 3.500292 38 H 3.764312 1.996871 4.087494 9.635977 1.934686 39 H 5.242354 3.554708 4.842252 11.456431 2.710672 40 H 7.576870 5.913970 5.370752 15.019894 4.726423 41 H 7.552462 5.229934 5.584493 13.925201 4.710794 42 H 6.364404 3.227649 2.151829 12.875908 3.923156 43 H 3.355993 7.346570 8.722829 7.733455 5.805883 44 H 7.160241 2.101066 2.149709 11.985168 4.924149 45 H 4.091068 8.422485 10.118408 5.633872 7.122906 46 H 2.466966 5.636473 7.806058 5.652138 4.733007 47 H 5.836151 9.788838 11.652422 3.490275 8.894212 48 H 4.853315 7.544984 9.732707 3.492902 7.143011 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078677 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849590 4.491620 17 C 3.561990 3.642072 1.394810 3.622532 4.909163 18 C 3.672101 4.400827 5.887070 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871440 5.830568 20 C 4.739864 4.801620 2.438290 4.685707 6.164756 21 C 4.828280 2.528849 3.454662 6.032437 5.409217 22 C 3.915571 4.543223 6.178596 4.770862 2.436467 23 C 5.074368 5.076031 2.792961 5.197871 6.527208 24 C 4.939033 5.509492 7.016592 5.349861 3.585025 25 C 5.612303 3.474089 4.081519 6.530614 6.170597 26 C 6.159484 6.689246 8.322416 6.587518 4.722764 27 C 5.220291 5.693103 7.001647 5.434498 4.122909 28 C 7.352161 7.800741 9.418727 7.671503 5.972014 29 C 6.581478 6.962049 8.269273 6.702044 5.507723 30 C 7.534777 7.920660 9.396830 7.722606 6.301284 31 C 8.915412 9.243610 10.698150 9.036396 7.718568 32 H 1.093615 2.824081 2.631997 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744585 1.089074 2.865166 4.224255 3.062785 35 H 2.166127 4.185472 3.545709 1.090457 2.752220 36 H 2.171153 4.246275 2.708453 1.092591 3.446978 37 H 2.164007 4.705902 4.020408 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776156 3.753191 39 H 3.745537 3.883470 2.129417 3.619036 4.932957 40 H 5.164522 5.067023 3.424223 5.655718 6.474242 41 H 5.619639 5.710781 3.422446 5.384832 7.020059 42 H 4.984796 2.864843 3.749568 6.270971 5.561882 43 H 4.950746 5.414058 7.177969 5.814504 3.496235 44 H 6.468159 4.457167 4.879809 7.254314 7.021540 45 H 6.339681 6.909280 8.604571 6.862922 4.847301 46 H 4.573970 5.045201 6.138859 4.715797 3.720026 47 H 8.288873 8.727465 10.410883 8.628961 6.866787 48 H 7.047602 7.361151 8.504319 7.054804 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627315 6.793876 0.000000 19 C 1.383767 2.782775 7.989004 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154214 6.828282 4.223157 4.787220 22 C 6.651570 7.277219 1.367456 8.006412 8.546601 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895896 7.766029 1.475713 9.249704 9.138943 25 C 4.674012 4.182139 7.305875 5.286757 4.844216 26 C 9.119995 9.130663 2.510379 10.485504 10.497982 27 C 8.066281 7.523137 2.483068 9.373298 8.901622 28 C 10.307853 10.118173 3.780685 11.666209 11.498527 29 C 9.384184 8.687933 3.762728 10.673082 10.054909 30 C 10.427974 9.922273 4.269927 11.753244 11.299919 31 C 11.775242 11.141327 5.705403 13.085552 12.508585 32 H 2.753707 3.842850 4.310542 3.980997 4.812567 33 H 4.137417 4.473399 3.607827 5.461304 5.725705 34 H 2.924687 4.164683 4.682049 4.205566 5.163175 35 H 4.574984 3.832638 4.105478 5.597489 4.991546 36 H 3.392018 2.997359 5.355275 4.177794 3.849478 37 H 4.569209 4.624476 4.322828 5.536290 5.579581 38 H 3.998264 2.880394 4.907308 5.047641 4.194139 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644318 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400906 4.638293 7.077419 4.050067 5.152048 43 H 7.568296 8.314298 2.211832 8.912770 9.570697 44 H 5.558709 4.721631 8.034115 6.054349 5.274925 45 H 9.259390 9.532731 2.740655 10.625308 10.872732 46 H 7.287522 6.551009 2.670796 8.552481 7.921237 47 H 11.248264 11.153819 4.655689 12.614231 12.531878 48 H 9.708725 8.758033 4.630040 10.943852 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877822 0.000000 23 C 4.794298 8.840246 0.000000 24 C 7.829262 2.538728 9.780061 0.000000 25 C 2.089990 7.711093 5.337758 8.006613 0.000000 26 C 8.953576 3.033742 11.087590 1.400236 9.207908 27 C 7.896513 3.763317 9.716031 1.400044 7.711900 28 C 9.981730 4.413859 12.185014 2.421472 10.024066 29 C 9.042093 4.946633 10.945731 2.421408 8.664232 30 C 10.022841 5.209765 12.122486 2.794416 9.778698 31 C 11.253626 6.621350 13.393873 4.229915 10.857558 32 H 4.831873 4.222487 4.841600 5.693525 5.970050 33 H 3.241119 3.836206 6.112127 4.600687 3.883502 34 H 2.645704 4.503996 5.151888 5.938410 4.135604 35 H 6.340309 4.877274 5.742998 4.911793 6.511200 36 H 6.021310 5.792504 4.343430 6.409698 6.494504 37 H 6.910462 4.659532 5.958466 5.393185 7.551617 38 H 3.708025 5.652602 5.092814 5.579109 3.189908 39 H 4.607746 7.257088 3.370056 7.384758 4.200483 40 H 4.708910 8.511655 2.161045 9.969469 6.012567 41 H 5.595801 9.416787 2.143682 9.809143 5.324048 42 H 1.080353 6.922708 4.875037 8.198049 3.149385 43 H 7.616015 1.079835 9.810050 2.943347 8.514825 44 H 3.134032 8.550237 5.900662 8.599089 1.080329 45 H 9.170580 2.746967 11.342240 2.161771 9.649689 46 H 7.207791 4.023321 8.800280 2.145806 6.904853 47 H 10.881954 5.078144 13.181353 3.404476 10.986253 48 H 9.309546 5.884900 11.086387 3.404585 8.693412 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805349 6.145128 8.074218 7.523543 8.389466 33 H 5.741847 4.807052 6.813703 6.044063 6.944276 34 H 7.004606 6.341916 8.210344 7.650920 8.496058 35 H 6.206988 4.750923 7.156705 5.931159 7.039589 36 H 7.668294 6.413790 8.735323 7.651658 8.729697 37 H 6.494824 5.649357 7.607937 6.895968 7.784581 38 H 6.938043 5.164355 7.776960 6.238506 7.474527 39 H 8.777684 6.964126 9.657512 8.036335 9.329510 40 H 11.147365 10.200560 12.376783 11.527557 12.552404 41 H 11.190842 9.444739 12.118786 10.519540 11.815030 42 H 9.254213 8.431695 10.364957 9.635275 10.539041 43 H 2.931802 4.299629 4.260699 5.300777 5.285367 44 H 9.803785 8.154087 10.512500 8.987037 10.140329 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257901 3.317150 0.000000 34 H 9.859951 2.596392 1.778836 0.000000 35 H 8.288816 3.058564 4.272303 4.725598 0.000000 36 H 10.016836 2.494692 4.740902 4.534351 1.776170 37 H 9.103431 2.476313 4.895686 4.856778 1.774556 38 H 8.640465 4.034845 2.565180 3.477635 3.474084 39 H 10.479690 4.295671 4.508390 4.620576 3.509662 40 H 13.911377 4.513898 6.141294 4.680251 6.475775 41 H 12.960236 5.787044 6.573648 6.163898 5.544892 42 H 11.818312 4.753979 3.635542 2.542192 6.738448 43 H 6.625758 5.158462 4.667451 5.278374 5.935433 44 H 11.123731 6.907356 4.773286 5.187206 7.119068 45 H 4.584178 6.831617 6.000104 7.059232 6.641282 46 H 4.599205 5.581954 4.261059 5.806795 3.945516 47 H 2.674588 8.949795 7.729735 9.069288 8.158034 48 H 2.675619 8.054465 6.494056 8.154256 6.175012 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974365 4.811596 0.000000 39 H 3.131721 4.675444 2.403590 0.000000 40 H 4.990398 6.194777 6.024043 4.948079 0.000000 41 H 4.508948 6.276570 4.742865 2.495743 4.297129 42 H 6.247718 7.042048 4.524320 5.262457 4.303738 43 H 6.831708 5.626778 6.640861 8.315171 9.350493 44 H 7.181757 8.308143 3.714362 4.576927 6.810719 45 H 7.950986 6.659819 7.492081 9.290213 11.199501 46 H 5.617911 5.090106 4.205291 5.936278 9.431960 47 H 9.705037 8.495817 8.823676 10.718790 13.287661 48 H 7.919624 7.341641 6.292794 8.001158 11.855554 41 42 43 44 45 41 H 0.000000 42 H 6.050921 0.000000 43 H 10.459957 7.592911 0.000000 44 H 5.556152 4.165025 9.356894 0.000000 45 H 11.634943 9.349079 2.297756 10.327139 0.000000 46 H 8.420653 7.811971 4.764492 7.317485 4.293871 47 H 13.172279 11.218704 4.718795 11.484643 2.456188 48 H 10.454772 9.996528 6.316756 8.892966 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7621713624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7200273168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2452 656. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2304 1754. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000377 -0.000002712 -0.000001763 2 9 0.000000230 -0.000001803 -0.000000446 3 9 -0.000000223 0.000001454 0.000000091 4 8 -0.000000184 0.000001283 0.000000427 5 7 0.000000257 -0.000000770 0.000002298 6 7 0.000000087 -0.000000214 -0.000001182 7 7 -0.000000179 0.000000432 0.000003295 8 7 0.000000093 -0.000000507 0.000004100 9 7 -0.000000207 0.000001641 -0.000000085 10 6 -0.000000059 0.000000145 0.000000120 11 6 0.000000046 -0.000000301 -0.000001410 12 6 0.000000114 -0.000000960 0.000001144 13 6 -0.000000083 0.000000454 0.000000036 14 6 -0.000000141 0.000000889 -0.000002407 15 6 0.000000081 -0.000000959 -0.000001403 16 6 0.000000113 -0.000000500 -0.000000126 17 6 -0.000000215 0.000001803 0.000000345 18 6 0.000000164 -0.000001182 -0.000001201 19 6 0.000000020 -0.000000199 -0.000000175 20 6 -0.000000299 0.000002150 0.000000329 21 6 0.000000286 -0.000001413 0.000003155 22 6 0.000000338 -0.000002475 -0.000001651 23 6 -0.000000125 0.000001137 0.000000085 24 6 0.000000005 -0.000000578 -0.000001071 25 6 0.000000012 0.000000378 0.000004190 26 6 0.000000169 -0.000001313 -0.000001374 27 6 -0.000000117 0.000000746 -0.000000451 28 6 0.000000113 -0.000000741 -0.000001170 29 6 -0.000000168 0.000001335 -0.000000196 30 6 -0.000000009 0.000000585 -0.000000531 31 6 -0.000000233 0.000001116 -0.000000254 32 1 0.000000136 -0.000001098 -0.000001740 33 1 0.000000163 -0.000001151 0.000001241 34 1 0.000000279 -0.000002017 0.000000765 35 1 -0.000000233 0.000001690 -0.000002119 36 1 -0.000000206 0.000001335 -0.000002425 37 1 -0.000000093 0.000000543 -0.000003455 38 1 -0.000000173 0.000001384 0.000001431 39 1 -0.000000351 0.000002579 0.000000491 40 1 0.000000133 -0.000000996 -0.000000348 41 1 -0.000000433 0.000003198 0.000000518 42 1 0.000000273 -0.000002299 0.000002827 43 1 0.000000421 -0.000003340 -0.000001694 44 1 -0.000000141 0.000001220 0.000004993 45 1 0.000000305 -0.000002327 -0.000001818 46 1 -0.000000179 0.000001333 -0.000000230 47 1 0.000000157 -0.000001329 -0.000001370 48 1 -0.000000321 0.000002356 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004993 RMS 0.000001369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000046 Search for a local minimum. Step number 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 211 267 DE= 3.18D-11 DEPred=-7.05D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00199 0.00281 0.00400 0.00489 0.00516 Eigenvalues --- 0.00681 0.01042 0.01164 0.01537 0.01736 Eigenvalues --- 0.01819 0.01847 0.01898 0.02069 0.02101 Eigenvalues --- 0.02146 0.02152 0.02182 0.02194 0.02200 Eigenvalues --- 0.02216 0.02221 0.02238 0.02264 0.02279 Eigenvalues --- 0.02283 0.02317 0.02364 0.02488 0.02502 Eigenvalues --- 0.02538 0.02780 0.03025 0.03961 0.04538 Eigenvalues --- 0.05019 0.05305 0.05579 0.05623 0.05645 Eigenvalues --- 0.05686 0.05918 0.06565 0.06913 0.07275 Eigenvalues --- 0.08214 0.08283 0.08628 0.09290 0.12485 Eigenvalues --- 0.13391 0.14730 0.15077 0.15513 0.15655 Eigenvalues --- 0.15924 0.15981 0.15994 0.16005 0.16029 Eigenvalues --- 0.16049 0.16063 0.16151 0.16488 0.16763 Eigenvalues --- 0.17705 0.19867 0.20849 0.21635 0.21876 Eigenvalues --- 0.22349 0.22738 0.23008 0.23240 0.23800 Eigenvalues --- 0.24241 0.24381 0.24506 0.24982 0.25130 Eigenvalues --- 0.25300 0.25529 0.26019 0.26800 0.27438 Eigenvalues --- 0.28551 0.29929 0.30171 0.31976 0.32448 Eigenvalues --- 0.32746 0.33761 0.33913 0.34435 0.34532 Eigenvalues --- 0.34653 0.34719 0.34873 0.35085 0.35370 Eigenvalues --- 0.35503 0.35539 0.35584 0.35619 0.35677 Eigenvalues --- 0.35755 0.35828 0.36140 0.36210 0.36996 Eigenvalues --- 0.37323 0.40135 0.41989 0.42216 0.42966 Eigenvalues --- 0.43310 0.43794 0.44983 0.45945 0.46505 Eigenvalues --- 0.46704 0.47286 0.47462 0.47880 0.47932 Eigenvalues --- 0.49176 0.49932 0.50743 0.51247 0.51504 Eigenvalues --- 0.53686 0.53932 0.55058 0.56285 0.62610 Eigenvalues --- 0.65656 0.67087 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.08599908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79145 0.20855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 -0.00000 0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 -0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 -0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 -0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 -0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 R16 2.94532 0.00000 -0.00000 -0.00000 -0.00000 2.94532 R17 2.92706 -0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 -0.00000 -0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 -0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 0.00000 -0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 -0.00000 0.00000 0.00000 2.62778 R31 2.04660 -0.00000 0.00000 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-3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D117 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 -0.00000 -0.00531 D121 0.00349 -0.00000 0.00000 -0.00000 0.00000 0.00349 D122 -3.14109 -0.00000 0.00000 -0.00000 0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 -0.00000 0.00000 -0.00000 0.00000 -0.00129 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 0.000009 0.000004 NO Predicted change in Energy=-6.872557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757859 -1.710335 2.595251 2 9 0 -3.549838 -0.978256 1.772320 3 9 0 -6.993180 -0.952008 -1.392049 4 8 0 -0.814881 0.230113 -1.271339 5 7 0 -2.110111 2.017348 0.699249 6 7 0 1.553251 -1.056711 0.251089 7 7 0 -1.842827 2.724444 -0.423170 8 7 0 -3.649934 3.570794 0.627765 9 7 0 8.624545 1.004002 -1.667025 10 6 0 -1.512283 -0.225094 -0.138762 11 6 0 -0.879973 -1.585516 0.283926 12 6 0 -1.358433 0.815104 0.998565 13 6 0 -2.998292 -0.432518 -0.467528 14 6 0 -0.816998 -2.562784 -0.894348 15 6 0 0.486861 -1.414897 0.895935 16 6 0 -3.943200 -0.794324 0.490845 17 6 0 -3.470592 -0.256771 -1.768121 18 6 0 2.655286 -0.987990 1.077174 19 6 0 -5.286950 -0.974758 0.214096 20 6 0 -4.810330 -0.427854 -2.099017 21 6 0 -3.193788 2.528152 1.301903 22 6 0 2.412471 -1.306140 2.384750 23 6 0 -5.696813 -0.783864 -1.096152 24 6 0 3.949634 -0.574729 0.501320 25 6 0 -2.793059 3.643554 -0.419536 26 6 0 5.148114 -0.723123 1.210040 27 6 0 3.983987 -0.018768 -0.783145 28 6 0 6.352229 -0.316814 0.657990 29 6 0 5.183025 0.389009 -1.346157 30 6 0 6.372923 0.242761 -0.624798 31 6 0 7.618199 0.663591 -1.201728 32 1 0 -1.533999 -2.002958 1.054631 33 1 0 -0.303028 1.077068 1.095219 34 1 0 -1.721739 0.427231 1.949168 35 1 0 -0.154815 -2.176426 -1.669808 36 1 0 -1.811694 -2.712803 -1.320762 37 1 0 -0.436245 -3.529555 -0.556755 38 1 0 -1.005261 1.178575 -1.369881 39 1 0 -2.756047 0.014997 -2.535248 40 1 0 -5.984593 -1.252100 0.993837 41 1 0 -5.164891 -0.289034 -3.112976 42 1 0 -3.601858 2.117701 2.214137 43 1 0 3.096825 -1.312788 3.220010 44 1 0 -2.862578 4.390569 -1.196869 45 1 0 5.149723 -1.170915 2.197669 46 1 0 3.056700 0.090700 -1.332898 47 1 0 7.276205 -0.436329 1.212115 48 1 0 5.201993 0.821263 -2.340159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446280 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603191 4.266615 6.291531 0.000000 5 N 5.071064 3.492554 6.085636 2.958893 0.000000 6 N 2.560267 5.325581 8.703582 3.095441 4.803218 7 N 5.961686 4.630772 6.401652 2.828029 1.353237 8 N 7.154716 4.691895 5.976008 4.775381 2.188460 9 N 9.349833 12.805235 15.742138 9.479358 11.038975 10 C 3.851534 2.893288 5.669158 1.405815 2.467428 11 C 2.835541 3.116450 6.370363 2.391568 3.829668 12 C 3.661412 2.935488 6.370878 2.406269 1.449137 13 C 5.012195 2.370433 4.133248 2.419189 2.855184 14 C 3.922263 4.134038 6.402150 2.818227 5.018895 15 C 1.745966 4.153750 7.835824 3.016234 4.308510 16 C 5.231400 1.353050 3.587831 3.733784 3.362907 17 C 6.247532 3.614075 3.610181 2.745297 3.620834 18 C 2.535068 6.243947 9.959479 4.363638 5.646581 19 C 6.538401 2.333588 2.343382 4.863911 4.390942 20 C 7.394974 4.108410 2.353587 4.132988 4.593527 21 C 5.937427 3.555694 5.814144 4.190676 1.341071 22 C 1.716224 6.002641 10.141789 5.113009 5.860054 23 C 7.493170 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617109 11.111811 5.146911 6.593826 25 C 7.096625 5.170888 6.301269 4.036129 2.088695 26 C 4.708263 8.719840 12.419109 6.528645 7.775147 27 C 4.968185 8.013085 11.033580 4.830053 6.594034 28 C 6.082093 9.986499 13.516880 7.442372 8.778451 29 C 6.286815 9.373217 12.249914 6.000477 7.747581 30 C 6.761083 10.280964 13.441311 7.216834 8.767218 31 C 8.192487 11.673289 14.701659 8.444500 10.004318 32 H 2.777004 2.372488 6.073993 3.303616 4.076893 33 H 3.338441 3.901870 7.420362 2.565135 2.075203 34 H 3.336917 2.312707 6.391722 3.351554 2.059514 35 H 4.386451 4.980968 6.952667 2.527033 5.198399 36 H 4.789854 3.949298 5.472959 3.107545 5.152070 37 H 3.830220 4.650610 7.094706 3.845660 5.928533 38 H 5.213125 4.582599 6.355709 0.972386 2.491091 39 H 6.453397 4.491303 4.493917 2.326342 3.858577 40 H 6.945154 2.570810 2.607633 5.835572 5.078158 41 H 8.347630 5.191295 2.596876 4.752234 5.402234 42 H 5.814313 3.127755 5.824839 4.845490 2.128442 43 H 2.453391 6.810715 11.099975 6.152577 6.675044 44 H 8.044176 6.173548 6.755968 4.637673 3.129481 45 H 4.442693 8.712083 12.664284 7.040838 8.069416 46 H 4.894768 7.377763 10.104000 3.874579 5.876864 47 H 6.784172 10.854064 14.514232 8.489838 9.715271 48 H 7.107573 9.835918 12.359840 6.139593 8.008463 6 7 8 9 10 6 N 0.000000 7 N 5.126900 0.000000 8 N 6.973436 2.255306 0.000000 9 N 7.611104 10.680496 12.748228 0.000000 10 C 3.200167 2.981597 4.423333 10.324803 0.000000 11 C 2.490239 4.472452 5.863313 10.042294 1.558599 12 C 3.541231 2.429310 3.603095 10.334453 1.548933 13 C 4.650007 3.362063 4.201286 11.772541 1.536012 14 C 3.032880 5.406396 6.925542 10.122338 2.553259 15 C 1.296654 4.929669 6.483988 8.868018 2.546136 16 C 5.507930 4.198656 4.377100 12.877833 2.574836 17 C 5.473218 3.653239 4.519146 12.161091 2.547703 18 C 1.378992 6.022143 7.793604 6.865182 4.407850 19 C 6.840791 5.094328 4.849019 14.176875 3.864532 20 C 6.812754 4.642361 4.977051 13.517866 3.841982 21 C 6.040682 2.199887 1.322737 12.280496 3.533177 22 C 2.313651 6.499045 7.976480 7.768108 4.789621 23 C 7.379223 5.254935 5.111228 14.443811 4.328870 24 C 2.457148 6.729920 8.657642 5.389704 5.510398 25 C 6.436819 1.322013 1.355127 11.784954 4.084808 26 C 3.735493 7.964066 9.807263 4.831774 6.813823 27 C 2.838212 6.450315 8.552916 4.833434 5.537760 28 C 4.872700 8.807786 10.731154 3.509084 7.905300 29 C 4.220967 7.461150 9.593815 3.510731 6.830965 30 C 5.068041 8.584751 10.634960 2.595290 7.914012 31 C 6.469445 9.714128 11.780055 1.159790 9.235007 32 H 3.327488 4.962620 5.977131 10.938247 2.141369 33 H 2.951498 2.718517 4.199876 9.345421 2.163476 34 H 3.976319 3.304518 3.917400 10.975205 2.197464 35 H 2.803765 5.331230 7.108110 9.337682 2.827459 36 H 4.066474 5.510925 6.830774 11.083755 2.770464 37 H 3.275006 6.411616 7.883263 10.192338 3.500292 38 H 3.764310 1.996870 4.087492 9.635971 1.934687 39 H 5.242355 3.554708 4.842249 11.456432 2.710671 40 H 7.576869 5.913970 5.370749 15.019890 4.726423 41 H 7.552463 5.229934 5.584487 13.925203 4.710794 42 H 6.364401 3.227649 2.151829 12.875896 3.923155 43 H 3.355993 7.346575 8.722835 7.733455 5.805885 44 H 7.160237 2.101066 2.149709 11.985153 4.924148 45 H 4.091067 8.422493 10.118417 5.633872 7.122908 46 H 2.466968 5.636451 7.806035 5.652138 4.733001 47 H 5.836150 9.788840 11.652425 3.490275 8.894212 48 H 4.853316 7.544961 9.732682 3.492902 7.143005 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532107 3.909783 3.078677 0.000000 15 C 1.507282 2.896299 3.869159 2.494556 0.000000 16 C 3.170514 3.086917 1.393641 3.849591 4.491620 17 C 3.561989 3.642072 1.394810 3.622532 4.909164 18 C 3.672101 4.400825 5.887069 4.292275 2.217468 19 C 4.449646 4.387738 2.448794 4.871442 5.830567 20 C 4.739864 4.801620 2.438290 4.685708 6.164757 21 C 4.828280 2.528849 3.454660 6.032436 5.409217 22 C 3.915571 4.543226 6.178597 4.770860 2.436467 23 C 5.074369 5.076031 2.792961 5.197873 6.527208 24 C 4.939033 5.509488 7.016592 5.349863 3.585025 25 C 5.612302 3.474089 4.081518 6.530613 6.170597 26 C 6.159483 6.689246 8.322416 6.587516 4.722763 27 C 5.220292 5.693091 7.001644 5.434505 4.122909 28 C 7.352161 7.800740 9.418727 7.671502 5.972014 29 C 6.581478 6.962037 8.269271 6.702051 5.507723 30 C 7.534777 7.920653 9.396829 7.722609 6.301284 31 C 8.915412 9.243602 10.698148 9.036400 7.718568 32 H 1.093615 2.824082 2.631996 2.150818 2.110657 33 H 2.842606 1.091717 3.462004 4.179840 2.621741 34 H 2.744586 1.089074 2.865166 4.224255 3.062785 35 H 2.166127 4.185471 3.545709 1.090457 2.752220 36 H 2.171153 4.246276 2.708454 1.092591 3.446978 37 H 2.164007 4.705902 4.020409 1.092515 2.726575 38 H 3.223503 2.422061 2.716989 3.776154 3.753192 39 H 3.745536 3.883470 2.129417 3.619036 4.932958 40 H 5.164522 5.067022 3.424223 5.655721 6.474242 41 H 5.619639 5.710781 3.422446 5.384833 7.020060 42 H 4.984796 2.864844 3.749565 6.270970 5.561882 43 H 4.950746 5.414062 7.177970 5.814503 3.496235 44 H 6.468159 4.457167 4.879808 7.254312 7.021540 45 H 6.339679 6.909285 8.604572 6.862917 4.847301 46 H 4.573971 5.045184 6.138855 4.715807 3.720026 47 H 8.288872 8.727466 10.410883 8.628959 6.866787 48 H 7.047603 7.361135 8.504315 7.054813 6.140455 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627314 6.793877 0.000000 19 C 1.383767 2.782775 7.989003 0.000000 20 C 2.755649 1.390561 8.132488 2.424202 0.000000 21 C 3.501183 4.154211 6.828281 4.223154 4.787216 22 C 6.651570 7.277221 1.367455 8.006412 8.546602 23 C 2.365128 2.384413 8.632645 1.386066 1.385038 24 C 7.895895 7.766029 1.475713 9.249702 9.138944 25 C 4.674011 4.182137 7.305874 5.286756 4.844214 26 C 9.119994 9.130664 2.510379 10.485503 10.497983 27 C 8.066277 7.523136 2.483067 9.373296 8.901623 28 C 10.307851 10.118174 3.780685 11.666208 11.498528 29 C 9.384180 8.687933 3.762728 10.673079 10.054910 30 C 10.427971 9.922273 4.269927 11.753243 11.299920 31 C 11.775239 11.141327 5.705403 13.085549 12.508586 32 H 2.753706 3.842849 4.310542 3.980996 4.812566 33 H 4.137417 4.473399 3.607826 5.461303 5.725705 34 H 2.924686 4.164683 4.682048 4.205565 5.163174 35 H 4.574985 3.832638 4.105479 5.597491 4.991547 36 H 3.392020 2.997360 5.355276 4.177798 3.849479 37 H 4.569211 4.624477 4.322827 5.536292 5.579583 38 H 3.998264 2.880394 4.907309 5.047641 4.194139 39 H 3.349861 1.083013 6.583168 3.865743 2.146274 40 H 2.151708 3.865137 8.644316 1.082415 3.409401 41 H 3.838668 2.163406 8.899497 3.399194 1.083096 42 H 3.400902 4.638289 7.077418 4.050062 5.152044 43 H 7.568295 8.314300 2.211832 8.912769 9.570698 44 H 5.558708 4.721630 8.034114 6.054348 5.274923 45 H 9.259391 9.532732 2.740655 10.625308 10.872732 46 H 7.287517 6.551008 2.670796 8.552478 7.921237 47 H 11.248263 11.153820 4.655688 12.614230 12.531879 48 H 9.708721 8.758032 4.630040 10.943849 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877827 0.000000 23 C 4.794294 8.840246 0.000000 24 C 7.829258 2.538728 9.780061 0.000000 25 C 2.089990 7.711098 5.337756 8.006609 0.000000 26 C 8.953578 3.033743 11.087590 1.400236 9.207910 27 C 7.896499 3.763316 9.716030 1.400044 7.711885 28 C 9.981728 4.413860 12.185014 2.421472 10.024064 29 C 9.042077 4.946632 10.945730 2.421408 8.664214 30 C 10.022831 5.209765 12.122485 2.794416 9.778688 31 C 11.253614 6.621349 13.393873 4.229915 10.857545 32 H 4.831874 4.222487 4.841599 5.693525 5.970050 33 H 3.241120 3.836210 6.112126 4.600683 3.883502 34 H 2.645704 4.503998 5.151887 5.938405 4.135604 35 H 6.340306 4.877274 5.743000 4.911796 6.511197 36 H 6.021310 5.792502 4.343433 6.409699 6.494503 37 H 6.910461 4.659528 5.958468 5.393186 7.551616 38 H 3.708024 5.652606 5.092814 5.579109 3.189906 39 H 4.607743 7.257091 3.370056 7.384760 4.200480 40 H 4.708907 8.511653 2.161045 9.969467 6.012566 41 H 5.595797 9.416789 2.143682 9.809145 5.324045 42 H 1.080353 6.922712 4.875032 8.198045 3.149385 43 H 7.616021 1.079835 9.810050 2.943347 8.514831 44 H 3.134032 8.550242 5.900661 8.599085 1.080329 45 H 9.170588 2.746968 11.342241 2.161771 9.649698 46 H 7.207770 4.023320 8.800279 2.145806 6.904830 47 H 10.881956 5.078145 13.181353 3.404476 10.986255 48 H 9.309524 5.884899 11.086386 3.404585 8.693386 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385547 2.788238 0.000000 29 C 2.787867 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805348 6.145129 8.074218 7.523543 8.389466 33 H 5.741848 4.807037 6.813701 6.044048 6.944267 34 H 7.004606 6.341905 8.210341 7.650908 8.496051 35 H 6.206986 4.750931 7.156705 5.931167 7.039593 36 H 7.668292 6.413796 8.735322 7.651665 8.729700 37 H 6.494820 5.649366 7.607936 6.895977 7.784585 38 H 6.938045 5.164348 7.776960 6.238499 7.474523 39 H 8.777686 6.964127 9.657513 8.036336 9.329512 40 H 11.147364 10.200557 12.376782 11.527554 12.552401 41 H 11.190843 9.444741 12.118787 10.519542 11.815032 42 H 9.254215 8.431681 10.364956 9.635260 10.539032 43 H 2.931803 4.299627 4.260700 5.300776 5.285366 44 H 9.803788 8.154072 10.512499 8.987019 10.140318 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394387 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796141 0.000000 33 H 8.257891 3.317151 0.000000 34 H 9.859942 2.596394 1.778836 0.000000 35 H 8.288821 3.058564 4.272302 4.725597 0.000000 36 H 10.016840 2.494692 4.740902 4.534352 1.776170 37 H 9.103435 2.476313 4.895685 4.856779 1.774556 38 H 8.640460 4.034845 2.565181 3.477635 3.474082 39 H 10.479692 4.295669 4.508390 4.620575 3.509662 40 H 13.911374 4.513897 6.141293 4.680250 6.475777 41 H 12.960238 5.787043 6.573648 6.163897 5.544893 42 H 11.818302 4.753980 3.635543 2.542193 6.738447 43 H 6.625758 5.158462 4.667456 5.278377 5.935432 44 H 11.123717 6.907356 4.773286 5.187207 7.119065 45 H 4.584178 6.831616 6.000110 7.059237 6.641277 46 H 4.599205 5.581955 4.261038 5.806780 3.945529 47 H 2.674588 8.949795 7.729735 9.069288 8.158032 48 H 2.675619 8.054465 6.494037 8.154241 6.175023 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974364 4.811595 0.000000 39 H 3.131720 4.675443 2.403590 0.000000 40 H 4.990402 6.194780 6.024043 4.948079 0.000000 41 H 4.508949 6.276571 4.742866 2.495743 4.297129 42 H 6.247717 7.042048 4.524319 5.262454 4.303733 43 H 6.831706 5.626774 6.640866 8.315174 9.350491 44 H 7.181755 8.308141 3.714360 4.576925 6.810719 45 H 7.950981 6.659810 7.492086 9.290215 11.199500 46 H 5.617921 5.090119 4.205279 5.936279 9.431956 47 H 9.705035 8.495813 8.823678 10.718792 13.287659 48 H 7.919634 7.341654 6.292783 8.001158 11.855550 41 42 43 44 45 41 H 0.000000 42 H 6.050915 0.000000 43 H 10.459959 7.592917 0.000000 44 H 5.556149 4.165025 9.356901 0.000000 45 H 11.634945 9.349088 2.297760 10.327148 0.000000 46 H 8.420655 7.811952 4.764490 7.317461 4.293871 47 H 13.172281 11.218706 4.718797 11.484645 2.456188 48 H 10.454774 9.996507 6.316754 8.892939 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833308 0.0628125 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7623643602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7202203072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2024 91. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2059 123. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000321 -0.000002673 -0.000001757 2 9 0.000000237 -0.000001820 -0.000000406 3 9 -0.000000188 0.000001436 0.000000092 4 8 -0.000000166 0.000001252 0.000000445 5 7 0.000000066 -0.000000720 0.000002503 6 7 0.000000006 -0.000000356 -0.000001187 7 7 0.000000027 0.000000439 0.000003129 8 7 0.000000134 -0.000000687 0.000004289 9 7 -0.000000280 0.000001578 -0.000000054 10 6 0.000000000 0.000000111 0.000000061 11 6 0.000000039 -0.000000305 -0.000001386 12 6 0.000000158 -0.000001058 0.000001114 13 6 -0.000000064 0.000000480 0.000000040 14 6 -0.000000136 0.000000883 -0.000002426 15 6 0.000000157 -0.000000920 -0.000001442 16 6 0.000000048 -0.000000502 -0.000000170 17 6 -0.000000242 0.000001825 0.000000330 18 6 0.000000117 -0.000001108 -0.000001337 19 6 0.000000048 -0.000000222 -0.000000151 20 6 -0.000000297 0.000002157 0.000000332 21 6 0.000000175 -0.000001329 0.000003091 22 6 0.000000329 -0.000002466 -0.000001535 23 6 -0.000000160 0.000001146 0.000000073 24 6 0.000000098 -0.000000547 -0.000001020 25 6 -0.000000069 0.000000458 0.000004212 26 6 0.000000163 -0.000001267 -0.000001340 27 6 -0.000000120 0.000000731 -0.000000503 28 6 0.000000051 -0.000000761 -0.000000978 29 6 -0.000000273 0.000001273 -0.000000286 30 6 -0.000000150 0.000000544 -0.000000530 31 6 0.000000070 0.000001242 -0.000000390 32 1 0.000000144 -0.000001077 -0.000001744 33 1 0.000000164 -0.000001143 0.000001237 34 1 0.000000277 -0.000001999 0.000000761 35 1 -0.000000246 0.000001679 -0.000002100 36 1 -0.000000196 0.000001338 -0.000002426 37 1 -0.000000103 0.000000547 -0.000003450 38 1 -0.000000183 0.000001384 0.000001445 39 1 -0.000000345 0.000002595 0.000000496 40 1 0.000000136 -0.000001012 -0.000000356 41 1 -0.000000436 0.000003198 0.000000514 42 1 0.000000339 -0.000002247 0.000002719 43 1 0.000000457 -0.000003330 -0.000001667 44 1 -0.000000123 0.000001224 0.000004977 45 1 0.000000294 -0.000002267 -0.000001805 46 1 -0.000000169 0.000001280 -0.000000248 47 1 0.000000191 -0.000001279 -0.000001343 48 1 -0.000000300 0.000002293 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004977 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000069 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 211 268 DE= -1.41D-11 DEPred=-6.87D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00214 0.00257 0.00332 0.00488 0.00553 Eigenvalues --- 0.00744 0.01047 0.01172 0.01539 0.01762 Eigenvalues --- 0.01795 0.01881 0.01891 0.02059 0.02099 Eigenvalues --- 0.02145 0.02153 0.02184 0.02197 0.02199 Eigenvalues --- 0.02217 0.02222 0.02239 0.02264 0.02281 Eigenvalues --- 0.02283 0.02327 0.02360 0.02471 0.02501 Eigenvalues --- 0.02546 0.02795 0.03012 0.03959 0.04498 Eigenvalues --- 0.05017 0.05301 0.05591 0.05626 0.05662 Eigenvalues --- 0.05694 0.05912 0.06565 0.06985 0.07264 Eigenvalues --- 0.08223 0.08291 0.08665 0.09290 0.12477 Eigenvalues --- 0.13393 0.14724 0.15050 0.15521 0.15653 Eigenvalues --- 0.15924 0.15981 0.15994 0.16005 0.16027 Eigenvalues --- 0.16048 0.16064 0.16147 0.16490 0.16764 Eigenvalues --- 0.17708 0.19803 0.21231 0.21607 0.21859 Eigenvalues --- 0.22365 0.22777 0.23028 0.23269 0.23802 Eigenvalues --- 0.24241 0.24448 0.24568 0.24988 0.25103 Eigenvalues --- 0.25299 0.25520 0.26020 0.26919 0.27430 Eigenvalues --- 0.28530 0.29919 0.30263 0.31982 0.32448 Eigenvalues --- 0.32735 0.33775 0.34092 0.34432 0.34538 Eigenvalues --- 0.34682 0.34717 0.34890 0.35121 0.35367 Eigenvalues --- 0.35504 0.35550 0.35589 0.35622 0.35679 Eigenvalues --- 0.35756 0.35880 0.36140 0.36240 0.36996 Eigenvalues --- 0.37322 0.40109 0.41988 0.42233 0.42991 Eigenvalues --- 0.43315 0.43824 0.45057 0.45951 0.46565 Eigenvalues --- 0.46705 0.47301 0.47514 0.47914 0.47933 Eigenvalues --- 0.49353 0.49939 0.50818 0.51243 0.51493 Eigenvalues --- 0.53695 0.53910 0.55067 0.56272 0.62613 Eigenvalues --- 0.65603 0.67085 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.11929626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13954616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 0.00000 0.00000 0.00000 3.29940 R2 3.24319 0.00000 0.00000 -0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 0.00000 0.00000 2.55689 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 -0.00000 1.83754 R7 2.55725 0.00000 0.00000 -0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R10 2.45032 -0.00000 0.00000 -0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 0.00000 0.00000 2.60592 R12 2.49824 0.00000 0.00000 -0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 0.00000 0.00000 2.49961 R14 2.56082 -0.00000 0.00000 0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94532 -0.00000 0.00000 0.00000 0.00000 2.94533 R17 2.92706 0.00000 0.00000 -0.00000 -0.00000 2.92706 R18 2.90264 0.00000 0.00000 -0.00000 -0.00000 2.90264 R19 2.89526 0.00000 0.00000 -0.00000 -0.00000 2.89526 R20 2.84835 -0.00000 0.00000 -0.00000 -0.00000 2.84835 R21 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 -0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 -0.00000 0.00000 -0.00000 -0.00000 2.05805 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R26 2.06066 -0.00000 0.00000 -0.00000 -0.00000 2.06066 R27 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R28 2.06455 -0.00000 0.00000 0.00000 0.00000 2.06455 R29 2.61494 -0.00000 0.00000 0.00000 0.00000 2.61494 R30 2.62778 0.00000 0.00000 -0.00000 -0.00000 2.62778 R31 2.04660 0.00000 0.00000 -0.00000 -0.00000 2.04660 R32 2.58412 0.00000 0.00000 0.00000 0.00000 2.58412 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61929 0.00000 0.00000 -0.00000 -0.00000 2.61928 R35 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 R40 2.64606 0.00000 0.00000 0.00000 0.00000 2.64606 R41 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 0.00000 0.00000 2.04153 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 -0.00000 -0.00000 2.64501 R48 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R49 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R50 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 0.00000 0.00000 1.87586 A3 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A4 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 0.00000 0.00000 2.26833 A6 1.95314 0.00000 0.00000 0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 0.00000 0.00000 1.79161 A8 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A9 1.87534 0.00000 0.00000 -0.00000 -0.00000 1.87534 A10 1.90162 0.00000 0.00000 -0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 0.00000 0.00000 1.92967 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 0.00000 -0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 0.00000 0.00000 0.00000 1.85634 A18 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A19 1.89978 -0.00000 0.00000 -0.00000 -0.00000 1.89978 A20 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A21 1.93260 0.00000 0.00000 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2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A41 2.15883 -0.00000 0.00000 0.00000 0.00000 2.15883 A42 2.13249 0.00000 0.00000 -0.00000 -0.00000 2.13249 A43 2.05860 -0.00000 0.00000 0.00000 0.00000 2.05860 A44 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A45 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 -0.00000 2.07275 A47 2.20686 0.00000 0.00000 0.00000 0.00000 2.20686 A48 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 A49 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A50 2.12430 -0.00000 0.00000 0.00000 0.00000 2.12430 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12045 0.00000 0.00000 -0.00000 -0.00000 2.12045 A53 2.09586 -0.00000 0.00000 -0.00000 -0.00000 2.09586 A54 1.92823 0.00000 0.00000 -0.00000 -0.00000 1.92823 A55 2.14119 -0.00000 0.00000 -0.00000 -0.00000 2.14119 A56 2.21375 -0.00000 0.00000 0.00000 0.00000 2.21375 A57 1.92119 -0.00000 0.00000 0.00000 0.00000 1.92119 A58 2.11143 0.00000 0.00000 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2.09436 -0.00000 0.00000 0.00000 0.00000 2.09436 A78 2.08926 -0.00000 0.00000 0.00000 0.00000 2.08926 A79 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A80 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A81 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A82 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A83 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A84 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A85 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14111 0.00000 0.00000 0.00000 0.00000 3.14112 D3 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D4 3.12240 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83763 0.00000 0.00000 -0.00000 -0.00000 -2.83763 D6 -0.75215 -0.00000 0.00000 -0.00000 -0.00000 -0.75215 D7 1.36227 -0.00000 0.00000 -0.00000 -0.00000 1.36227 D8 3.03667 0.00000 0.00000 0.00000 0.00000 3.03667 D9 0.01063 0.00000 0.00000 -0.00000 -0.00000 0.01063 D10 -1.03001 -0.00000 0.00000 0.00000 0.00000 -1.03000 D11 1.05495 -0.00000 0.00000 0.00000 0.00000 1.05495 D12 3.11939 -0.00000 0.00000 0.00000 0.00000 3.11939 D13 1.96928 -0.00000 0.00000 0.00001 0.00001 1.96929 D14 -2.22895 0.00000 0.00000 0.00001 0.00001 -2.22894 D15 -0.16451 -0.00000 0.00000 0.00001 0.00001 -0.16451 D16 -0.01686 -0.00000 0.00000 0.00000 0.00000 -0.01686 D17 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D18 -3.02801 -0.00000 0.00000 -0.00000 -0.00000 -3.02802 D19 0.11924 -0.00000 0.00000 -0.00000 -0.00000 0.11923 D20 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D21 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D22 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D23 -3.12655 -0.00000 0.00000 -0.00000 -0.00000 -3.12655 D24 -0.00128 -0.00000 0.00000 0.00000 0.00000 -0.00128 D25 3.13483 -0.00000 0.00000 0.00000 0.00000 3.13483 D26 0.01486 0.00000 0.00000 -0.00000 -0.00000 0.01486 D27 -3.13268 -0.00000 0.00000 0.00000 0.00000 -3.13268 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D30 -0.91328 -0.00000 0.00000 -0.00001 -0.00001 -0.91328 D31 1.25625 0.00000 0.00000 -0.00001 -0.00001 1.25625 D32 -2.98096 -0.00000 0.00000 -0.00001 -0.00001 -2.98096 D33 -2.98383 -0.00000 0.00000 -0.00000 -0.00000 -2.98383 D34 -0.81430 -0.00000 0.00000 -0.00000 -0.00000 -0.81431 D35 1.23167 -0.00000 0.00000 -0.00000 -0.00000 1.23167 D36 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D37 -2.93106 0.00000 0.00000 -0.00001 -0.00001 -2.93107 D38 -0.88508 -0.00000 0.00000 -0.00001 -0.00001 -0.88509 D39 1.23355 0.00000 0.00000 0.00000 0.00000 1.23355 D40 -0.85046 -0.00000 0.00000 0.00000 0.00000 -0.85046 D41 -2.95726 0.00000 0.00000 0.00000 0.00000 -2.95725 D42 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D43 1.20396 -0.00000 0.00000 0.00000 0.00000 1.20396 D44 -0.90284 0.00000 0.00000 0.00000 0.00000 -0.90284 D45 -0.88561 0.00000 0.00000 0.00000 0.00000 -0.88561 D46 -2.96962 -0.00000 0.00000 0.00000 0.00000 -2.96961 D47 1.20677 0.00000 0.00000 0.00000 0.00000 1.20677 D48 -3.06490 -0.00000 0.00000 -0.00000 -0.00000 -3.06491 D49 0.07177 -0.00000 0.00000 -0.00000 -0.00000 0.07177 D50 1.15600 -0.00000 0.00000 0.00000 0.00000 1.15601 D51 -1.99051 -0.00000 0.00000 -0.00000 -0.00000 -1.99051 D52 -0.96256 0.00000 0.00000 -0.00000 -0.00000 -0.96256 D53 2.17411 0.00000 0.00000 -0.00000 -0.00000 2.17411 D54 1.11830 -0.00000 0.00000 -0.00000 -0.00000 1.11829 D55 -0.98360 -0.00000 0.00000 -0.00000 -0.00000 -0.98360 D56 -3.07230 -0.00000 0.00000 -0.00000 -0.00000 -3.07230 D57 -1.07047 0.00000 0.00000 -0.00000 -0.00000 -1.07047 D58 3.11083 0.00000 0.00000 -0.00000 -0.00000 3.11082 D59 1.02212 0.00000 0.00000 -0.00000 -0.00000 1.02212 D60 -3.12345 -0.00000 0.00000 -0.00000 -0.00000 -3.12345 D61 1.05784 -0.00000 0.00000 -0.00000 -0.00000 1.05784 D62 -1.03086 -0.00000 0.00000 -0.00000 -0.00000 -1.03086 D63 1.93024 -0.00000 0.00000 -0.00003 -0.00003 1.93021 D64 -1.21958 -0.00000 0.00000 -0.00002 -0.00002 -1.21960 D65 -2.17297 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0.00000 0.00000 0.00000 3.13439 D84 -0.00720 0.00000 0.00000 0.00000 0.00000 -0.00720 D85 0.00351 0.00000 0.00000 -0.00000 -0.00000 0.00351 D86 -3.12306 -0.00000 0.00000 -0.00001 -0.00001 -3.12306 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13053 D88 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D89 -2.92870 -0.00000 0.00000 -0.00007 -0.00007 -2.92877 D90 0.21461 -0.00000 0.00000 -0.00007 -0.00007 0.21454 D91 0.22799 -0.00000 0.00000 -0.00008 -0.00008 0.22791 D92 -2.91189 -0.00000 0.00000 -0.00007 -0.00007 -2.91196 D93 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D94 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D99 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 0.00000 -0.00000 -0.00000 3.13915 D101 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D102 0.02508 -0.00000 0.00000 -0.00000 -0.00000 0.02508 D103 0.00969 0.00000 0.00000 -0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 0.00000 -0.00001 -0.00001 -3.11823 D105 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D106 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D107 -0.00771 0.00000 0.00000 0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D111 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12301 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D118 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D120 -0.00531 0.00000 0.00000 0.00000 0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.766823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757856 -1.710305 2.595249 2 9 0 -3.549844 -0.978285 1.772307 3 9 0 -6.993172 -0.952012 -1.392078 4 8 0 -0.814881 0.230144 -1.271322 5 7 0 -2.110132 2.017344 0.699282 6 7 0 1.553257 -1.056713 0.251082 7 7 0 -1.842851 2.724454 -0.423129 8 7 0 -3.649960 3.570786 0.627815 9 7 0 8.624563 1.003949 -1.667047 10 6 0 -1.512286 -0.225083 -0.138754 11 6 0 -0.879968 -1.585507 0.283917 12 6 0 -1.358448 0.815102 0.998586 13 6 0 -2.998291 -0.432512 -0.467531 14 6 0 -0.816989 -2.562760 -0.894370 15 6 0 0.486864 -1.414889 0.895928 16 6 0 -3.943202 -0.794337 0.490832 17 6 0 -3.470587 -0.256750 -1.768123 18 6 0 2.655290 -0.987982 1.077169 19 6 0 -5.286949 -0.974775 0.214074 20 6 0 -4.810322 -0.427836 -2.099028 21 6 0 -3.193811 2.528138 1.301942 22 6 0 2.412469 -1.306116 2.384748 23 6 0 -5.696808 -0.783865 -1.096173 24 6 0 3.949641 -0.574733 0.501313 25 6 0 -2.793085 3.643561 -0.419485 26 6 0 5.148109 -0.723041 1.210072 27 6 0 3.984011 -0.018871 -0.783194 28 6 0 6.352227 -0.316745 0.658018 29 6 0 5.183052 0.388892 -1.346210 30 6 0 6.372936 0.242730 -0.624812 31 6 0 7.618215 0.663549 -1.201746 32 1 0 -1.533993 -2.002962 1.054617 33 1 0 -0.303046 1.077071 1.095247 34 1 0 -1.721755 0.427215 1.949183 35 1 0 -0.154812 -2.176387 -1.669827 36 1 0 -1.811686 -2.712781 -1.320782 37 1 0 -0.436228 -3.529532 -0.556789 38 1 0 -1.005267 1.178605 -1.369854 39 1 0 -2.756041 0.015033 -2.535244 40 1 0 -5.984595 -1.252133 0.993808 41 1 0 -5.164880 -0.289003 -3.112987 42 1 0 -3.601879 2.117674 2.214171 43 1 0 3.096819 -1.312759 3.220012 44 1 0 -2.862608 4.390585 -1.196810 45 1 0 5.149708 -1.170752 2.197738 46 1 0 3.056734 0.090533 -1.332976 47 1 0 7.276192 -0.436192 1.212175 48 1 0 5.202032 0.821070 -2.340244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446275 0.000000 3 F 8.749412 4.676593 0.000000 4 O 4.603174 4.266615 6.291531 0.000000 5 N 5.071037 3.492556 6.085634 2.958892 0.000000 6 N 2.560267 5.325591 8.703585 3.095447 4.803242 7 N 5.961658 4.630771 6.401646 2.828027 1.353237 8 N 7.154688 4.691901 5.976013 4.775383 2.188460 9 N 9.349836 12.805257 15.742143 9.479371 11.039030 10 C 3.851520 2.893287 5.669158 1.405815 2.467428 11 C 2.835542 3.116449 6.370364 2.391567 3.829669 12 C 3.661387 2.935489 6.370878 2.406268 1.449137 13 C 5.012187 2.370433 4.133248 2.419189 2.855183 14 C 3.922277 4.134032 6.402145 2.818228 5.018894 15 C 1.745967 4.153754 7.835826 3.016230 4.308513 16 C 5.231396 1.353050 3.587831 3.733784 3.362907 17 C 6.247525 3.614075 3.610181 2.745297 3.620833 18 C 2.535069 6.243957 9.959482 4.363636 5.646595 19 C 6.538399 2.333588 2.343382 4.863911 4.390942 20 C 7.394969 4.108410 2.353587 4.132988 4.593525 21 C 5.937400 3.555701 5.814149 4.190678 1.341070 22 C 1.716224 6.002644 10.141789 5.112996 5.860043 23 C 7.493168 3.588235 1.340296 4.989199 4.892308 24 C 3.982661 7.617123 11.111815 5.146915 6.593854 25 C 7.096597 5.170890 6.301267 4.036129 2.088695 26 C 4.708262 8.719842 12.419111 6.528639 7.775133 27 C 4.968189 8.013116 11.033587 4.830076 6.594125 28 C 6.082093 9.986505 13.516883 7.442370 8.778451 29 C 6.286819 9.373249 12.249921 6.000500 7.747672 30 C 6.761085 10.280984 13.441315 7.216844 8.767265 31 C 8.192490 11.673310 14.701664 8.444512 10.004370 32 H 2.777006 2.372488 6.073998 3.303616 4.076894 33 H 3.338411 3.901872 7.420361 2.565133 2.075202 34 H 3.336894 2.312710 6.391723 3.351553 2.059514 35 H 4.386464 4.980961 6.952655 2.527032 5.198398 36 H 4.789864 3.949287 5.472951 3.107551 5.152069 37 H 3.830244 4.650608 7.094705 3.845660 5.928533 38 H 5.213103 4.582600 6.355709 0.972386 2.491090 39 H 6.453389 4.491303 4.493917 2.326344 3.858576 40 H 6.945154 2.570810 2.607634 5.835572 5.078157 41 H 8.347625 5.191294 2.596876 4.752235 5.402232 42 H 5.814287 3.127765 5.824849 4.845492 2.128442 43 H 2.453389 6.810716 11.099974 6.152562 6.675029 44 H 8.044148 6.173550 6.755963 4.637673 3.129481 45 H 4.442691 8.712075 12.664287 7.040824 8.069363 46 H 4.894774 7.377807 10.104009 3.874621 5.877004 47 H 6.784171 10.854063 14.514233 8.489830 9.715245 48 H 7.107577 9.835959 12.359848 6.139627 8.008591 6 7 8 9 10 6 N 0.000000 7 N 5.126923 0.000000 8 N 6.973460 2.255306 0.000000 9 N 7.611105 10.680554 12.748293 0.000000 10 C 3.200178 2.981595 4.423335 10.324820 0.000000 11 C 2.490239 4.472451 5.863316 10.042294 1.558599 12 C 3.541254 2.429310 3.603095 10.334495 1.548933 13 C 4.650014 3.362060 4.201291 11.772553 1.536012 14 C 3.032871 5.406393 6.925543 10.122320 2.553258 15 C 1.296653 4.929669 6.483992 8.868019 2.546136 16 C 5.507938 4.198653 4.377105 12.877849 2.574836 17 C 5.473221 3.653233 4.519151 12.161096 2.547703 18 C 1.378992 6.022154 7.793617 6.865183 4.407854 19 C 6.840797 5.094324 4.849024 14.176888 3.864532 20 C 6.812756 4.642355 4.977056 13.517869 3.841982 21 C 6.040706 2.199887 1.322737 12.280555 3.533180 22 C 2.313651 6.499032 7.976467 7.768112 4.789614 23 C 7.379227 5.254929 5.111233 14.443818 4.328870 24 C 2.457148 6.729947 8.657671 5.389705 5.510408 25 C 6.436842 1.322013 1.355127 11.785018 4.084809 26 C 3.735500 7.964050 9.807242 4.831774 6.813821 27 C 2.838205 6.450410 8.553017 4.833434 5.537789 28 C 4.872705 8.807784 10.731149 3.509085 7.905303 29 C 4.220962 7.461249 9.593921 3.510731 6.830993 30 C 5.068042 8.584800 10.635012 2.595290 7.914028 31 C 6.469446 9.714183 11.780115 1.159790 9.235024 32 H 3.327487 4.962619 5.977135 10.938246 2.141369 33 H 2.951527 2.718517 4.199874 9.345470 2.163476 34 H 3.976342 3.304517 3.917400 10.975247 2.197465 35 H 2.803759 5.331226 7.108109 9.337665 2.827456 36 H 4.066467 5.510923 6.830775 11.083739 2.770464 37 H 3.274987 6.411614 7.883266 10.192305 3.500292 38 H 3.764323 1.996868 4.087494 9.635998 1.934687 39 H 5.242357 3.554702 4.842253 11.456434 2.710672 40 H 7.576875 5.913966 5.370755 15.019905 4.726423 41 H 7.552463 5.229926 5.584491 13.925200 4.710794 42 H 6.364423 3.227649 2.151830 12.875952 3.923158 43 H 3.355993 7.346557 8.722816 7.733462 5.805876 44 H 7.160259 2.101066 2.149709 11.985221 4.924148 45 H 4.091080 8.422438 10.118350 5.633871 7.122897 46 H 2.466953 5.636603 7.806190 5.652137 4.733046 47 H 5.836157 9.788812 11.652388 3.490276 8.894208 48 H 4.853308 7.545102 9.732835 3.492902 7.143042 11 12 13 14 15 11 C 0.000000 12 C 2.550023 0.000000 13 C 2.526136 2.528859 0.000000 14 C 1.532106 3.909784 3.078673 0.000000 15 C 1.507282 2.896304 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849585 4.491622 17 C 3.561990 3.642071 1.394810 3.622528 4.909163 18 C 3.672102 4.400838 5.887073 4.292273 2.217468 19 C 4.449646 4.387738 2.448794 4.871436 5.830570 20 C 4.739864 4.801619 2.438290 4.685703 6.164756 21 C 4.828284 2.528849 3.454665 6.032438 5.409222 22 C 3.915571 4.543217 6.178593 4.770867 2.436467 23 C 5.074369 5.076030 2.792961 5.197867 6.527209 24 C 4.939034 5.509513 7.016598 5.349855 3.585025 25 C 5.612303 3.474089 4.081518 6.530612 6.170599 26 C 6.159491 6.689237 8.322416 6.587537 4.722769 27 C 5.220285 5.693164 7.001663 5.434458 4.122906 28 C 7.352167 7.800742 9.418729 7.671516 5.972018 29 C 6.581472 6.962108 8.269290 6.702007 5.507720 30 C 7.534777 7.920690 9.396840 7.722595 6.301285 31 C 8.915412 9.243642 10.698160 9.036383 7.718569 32 H 1.093615 2.824082 2.632000 2.150818 2.110658 33 H 2.842608 1.091717 3.462003 4.179842 2.621745 34 H 2.744588 1.089074 2.865167 4.224256 3.062791 35 H 2.166128 4.185472 3.545700 1.090457 2.752222 36 H 2.171153 4.246275 2.708449 1.092591 3.446978 37 H 2.164007 4.705904 4.020407 1.092515 2.726574 38 H 3.223504 2.422061 2.716989 3.776155 3.753190 39 H 3.745537 3.883469 2.129418 3.619034 4.932956 40 H 5.164523 5.067022 3.424223 5.655714 6.474245 41 H 5.619639 5.710779 3.422445 5.384829 7.020059 42 H 4.984800 2.864843 3.749572 6.270973 5.561887 43 H 4.950745 5.414049 7.177965 5.814510 3.496235 44 H 6.468160 4.457167 4.879807 7.254311 7.021541 45 H 6.339695 6.909246 8.604566 6.862966 4.847311 46 H 4.573957 5.045296 6.138884 4.715726 3.720019 47 H 8.288881 8.727449 10.410881 8.628987 6.866792 48 H 7.047593 7.361231 8.504341 7.054748 6.140450 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627320 6.793876 0.000000 19 C 1.383767 2.782775 7.989009 0.000000 20 C 2.755648 1.390561 8.132488 2.424202 0.000000 21 C 3.501190 4.154216 6.828295 4.223161 4.787222 22 C 6.651570 7.277215 1.367456 8.006413 8.546598 23 C 2.365128 2.384414 8.632648 1.386066 1.385039 24 C 7.895904 7.766032 1.475713 9.249711 9.138945 25 C 4.674012 4.182136 7.305885 5.286756 4.844212 26 C 9.119996 9.130663 2.510380 10.485506 10.497983 27 C 8.066300 7.523145 2.483068 9.373313 8.901628 28 C 10.307856 10.118174 3.780686 11.666212 11.498528 29 C 9.384202 8.687942 3.762729 10.673097 10.054914 30 C 10.427985 9.922278 4.269929 11.753254 11.299922 31 C 11.775254 11.141332 5.705404 13.085562 12.508589 32 H 2.753710 3.842853 4.310543 3.981001 4.812571 33 H 4.137417 4.473398 3.607841 5.461304 5.725704 34 H 2.924688 4.164683 4.682063 4.205567 5.163174 35 H 4.574976 3.832627 4.105480 5.597480 4.991535 36 H 3.392010 2.997358 5.355275 4.177787 3.849476 37 H 4.569208 4.624475 4.322821 5.536290 5.579580 38 H 3.998264 2.880394 4.907311 5.047641 4.194138 39 H 3.349861 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644323 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400913 4.638297 7.077432 4.050073 5.152052 43 H 7.568294 8.314293 2.211833 8.912770 9.570692 44 H 5.558708 4.721627 8.034124 6.054347 5.274919 45 H 9.259386 9.532731 2.740658 10.625307 10.872733 46 H 7.287549 6.551021 2.670796 8.552503 7.921245 47 H 11.248262 11.153818 4.655689 12.614230 12.531878 48 H 9.708750 8.758044 4.630041 10.943872 10.092828 21 22 23 24 25 21 C 0.000000 22 C 6.877816 0.000000 23 C 4.794301 8.840245 0.000000 24 C 7.829287 2.538729 9.780066 0.000000 25 C 2.089991 7.711084 5.337754 8.006637 0.000000 26 C 8.953560 3.033738 11.087592 1.400236 9.207890 27 C 7.896593 3.763323 9.716040 1.400044 7.711986 28 C 9.981725 4.413858 12.185017 2.421473 10.024059 29 C 9.042174 4.946638 10.945740 2.421408 8.664320 30 C 10.022880 5.209768 12.122492 2.794417 9.778740 31 C 11.253669 6.621353 13.393879 4.229916 10.857605 32 H 4.831878 4.222488 4.841604 5.693525 5.970052 33 H 3.241118 3.836198 6.112126 4.600713 3.883501 34 H 2.645704 4.503994 5.151888 5.938431 4.135604 35 H 6.340307 4.877283 5.742988 4.911790 6.511194 36 H 6.021311 5.792507 4.343425 6.409693 6.494503 37 H 6.910465 4.659539 5.958466 5.393169 7.551616 38 H 3.708026 5.652592 5.092814 5.579120 3.189906 39 H 4.607748 7.257083 3.370056 7.384760 4.200479 40 H 4.708914 8.511657 2.161045 9.969477 6.012566 41 H 5.595801 9.416784 2.143682 9.809143 5.324042 42 H 1.080353 6.922703 4.875042 8.198073 3.149385 43 H 7.616004 1.079835 9.810049 2.943350 8.514812 44 H 3.134033 8.550227 5.900657 8.599113 1.080329 45 H 9.170527 2.746958 11.342242 2.161772 9.649634 46 H 7.207914 4.023330 8.800293 2.145806 6.904988 47 H 10.881925 5.078140 13.181354 3.404477 10.986221 48 H 9.309661 5.884908 11.086399 3.404585 8.693541 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721334 2.454063 2.454858 1.435500 32 H 6.805354 6.145123 8.074223 7.523538 8.389466 33 H 5.741836 4.807128 6.813702 6.044135 6.944311 34 H 7.004599 6.341975 8.210345 7.650976 8.496088 35 H 6.207013 4.750880 7.156724 5.931120 7.039580 36 H 7.668313 6.413755 8.735336 7.651625 8.729688 37 H 6.494845 5.649294 7.607948 6.895908 7.784556 38 H 6.938034 5.164399 7.776956 6.238549 7.474546 39 H 8.777684 6.964132 9.657512 8.036340 9.329513 40 H 11.147367 10.200577 12.376787 11.527574 12.552415 41 H 11.190843 9.444740 12.118786 10.519540 11.815030 42 H 9.254198 8.431770 10.364952 9.635352 10.539079 43 H 2.931794 4.299641 4.260697 5.300789 5.285373 44 H 9.803766 8.154175 10.512493 8.987129 10.140372 45 H 1.084404 3.401710 2.132162 3.872102 3.385411 46 H 3.391585 1.083547 3.871719 2.147189 3.394386 47 H 2.147330 3.872223 1.084006 3.406954 2.156694 48 H 3.871942 2.147902 3.406927 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257939 3.317151 0.000000 34 H 9.859982 2.596395 1.778836 0.000000 35 H 8.288806 3.058563 4.272306 4.725599 0.000000 36 H 10.016826 2.494690 4.740904 4.534350 1.776170 37 H 9.103404 2.476315 4.895688 4.856782 1.774556 38 H 8.640486 4.034846 2.565179 3.477635 3.474080 39 H 10.479694 4.295674 4.508390 4.620577 3.509653 40 H 13.911389 4.513901 6.141293 4.680251 6.475767 41 H 12.960236 5.787047 6.573646 6.163898 5.544881 42 H 11.818354 4.753984 3.635540 2.542191 6.738448 43 H 6.625765 5.158462 4.667440 5.278368 5.935443 44 H 11.123780 6.907357 4.773285 5.187207 7.119061 45 H 4.584177 6.831629 6.000060 7.059199 6.641333 46 H 4.599204 5.581944 4.261179 5.806882 3.945431 47 H 2.674588 8.949802 7.729714 9.069273 8.158067 48 H 2.675619 8.054456 6.494152 8.154332 6.174948 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974369 4.811594 0.000000 39 H 3.131724 4.675442 2.403590 0.000000 40 H 4.990390 6.194778 6.024043 4.948079 0.000000 41 H 4.508947 6.276569 4.742864 2.495742 4.297129 42 H 6.247718 7.042053 4.524321 5.262460 4.303744 43 H 6.831712 5.626787 6.640849 8.315165 9.350493 44 H 7.181756 8.308141 3.714360 4.576922 6.810718 45 H 7.951028 6.659876 7.492057 9.290214 11.199499 46 H 5.617849 5.090002 4.205367 5.936287 9.431983 47 H 9.705063 8.495847 8.823662 10.718790 13.287660 48 H 7.919573 7.341555 6.292857 8.001165 11.855576 41 42 43 44 45 41 H 0.000000 42 H 6.050923 0.000000 43 H 10.459952 7.592901 0.000000 44 H 5.556144 4.165026 9.356880 0.000000 45 H 11.634947 9.349027 2.297731 10.327083 0.000000 46 H 8.420654 7.812086 4.764508 7.317622 4.293871 47 H 13.172280 11.218675 4.718786 11.484609 2.456186 48 H 10.454771 9.996636 6.316771 8.893103 4.956145 46 47 48 46 H 0.000000 47 H 4.955710 0.000000 48 H 2.480035 4.301457 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833311 0.0628122 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7615233529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7193793294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-128104.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2272 1744. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1329 231. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 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 0.000000216 -0.000002703 -0.000001911 2 9 0.000000167 -0.000001791 -0.000000501 3 9 -0.000000212 0.000001415 0.000000105 4 8 -0.000000040 0.000001105 0.000000318 5 7 0.000000305 -0.000000807 0.000002513 6 7 0.000000360 -0.000000153 -0.000001145 7 7 0.000000083 0.000000528 0.000003008 8 7 0.000000141 -0.000000564 0.000004237 9 7 -0.000000237 0.000001621 -0.000000045 10 6 0.000000041 0.000000054 0.000000101 11 6 -0.000000071 -0.000000147 -0.000001353 12 6 0.000000224 -0.000001072 0.000001066 13 6 -0.000000144 0.000000550 -0.000000212 14 6 -0.000000109 0.000000651 -0.000002561 15 6 0.000000046 -0.000000978 -0.000001142 16 6 -0.000000051 -0.000000573 0.000000158 17 6 -0.000000218 0.000001829 0.000000381 18 6 -0.000000110 -0.000001212 -0.000001435 19 6 0.000000195 -0.000000199 -0.000000077 20 6 -0.000000414 0.000002123 0.000000372 21 6 0.000000108 -0.000001337 0.000002892 22 6 0.000000464 -0.000002412 -0.000001503 23 6 -0.000000068 0.000001221 -0.000000082 24 6 0.000000093 -0.000000525 -0.000000982 25 6 -0.000000284 0.000000322 0.000004507 26 6 0.000000299 -0.000001314 -0.000001381 27 6 -0.000000142 0.000000865 -0.000000644 28 6 -0.000000052 -0.000000888 -0.000000865 29 6 -0.000000284 0.000001295 -0.000000134 30 6 -0.000000048 0.000000643 -0.000000637 31 6 -0.000000143 0.000001132 -0.000000394 32 1 0.000000158 -0.000001009 -0.000001733 33 1 0.000000200 -0.000001159 0.000001279 34 1 0.000000240 -0.000002044 0.000000789 35 1 -0.000000214 0.000001708 -0.000002107 36 1 -0.000000152 0.000001349 -0.000002397 37 1 -0.000000131 0.000000569 -0.000003433 38 1 -0.000000256 0.000001430 0.000001482 39 1 -0.000000307 0.000002577 0.000000528 40 1 0.000000116 -0.000001017 -0.000000344 41 1 -0.000000449 0.000003191 0.000000501 42 1 0.000000273 -0.000002158 0.000002771 43 1 0.000000444 -0.000003323 -0.000001717 44 1 -0.000000097 0.000001189 0.000005000 45 1 0.000000304 -0.000002350 -0.000001844 46 1 -0.000000133 0.000001333 -0.000000205 47 1 0.000000218 -0.000001351 -0.000001374 48 1 -0.000000332 0.000002386 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001371 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 0.000000071 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 211 269 DE= 5.91D-12 DEPred=-4.77D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00209 0.00282 0.00409 0.00489 0.00550 Eigenvalues --- 0.00733 0.01047 0.01171 0.01539 0.01762 Eigenvalues --- 0.01802 0.01874 0.01893 0.02064 0.02100 Eigenvalues --- 0.02145 0.02153 0.02184 0.02197 0.02199 Eigenvalues --- 0.02217 0.02222 0.02239 0.02264 0.02281 Eigenvalues --- 0.02283 0.02326 0.02366 0.02476 0.02501 Eigenvalues --- 0.02543 0.02792 0.03050 0.03957 0.04516 Eigenvalues --- 0.05019 0.05305 0.05590 0.05627 0.05658 Eigenvalues --- 0.05693 0.05911 0.06565 0.06985 0.07272 Eigenvalues --- 0.08221 0.08291 0.08651 0.09290 0.12473 Eigenvalues --- 0.13393 0.14729 0.15069 0.15521 0.15653 Eigenvalues --- 0.15923 0.15981 0.15994 0.16005 0.16027 Eigenvalues --- 0.16048 0.16064 0.16148 0.16490 0.16774 Eigenvalues --- 0.17712 0.19808 0.21155 0.21611 0.21862 Eigenvalues --- 0.22363 0.22768 0.23020 0.23262 0.23800 Eigenvalues --- 0.24237 0.24428 0.24552 0.24987 0.25106 Eigenvalues --- 0.25299 0.25521 0.26020 0.26897 0.27431 Eigenvalues --- 0.28531 0.29917 0.30254 0.31979 0.32448 Eigenvalues --- 0.32724 0.33775 0.34060 0.34435 0.34537 Eigenvalues --- 0.34671 0.34719 0.34889 0.35101 0.35367 Eigenvalues --- 0.35503 0.35549 0.35589 0.35621 0.35678 Eigenvalues --- 0.35755 0.35861 0.36140 0.36238 0.36994 Eigenvalues --- 0.37319 0.40098 0.41988 0.42232 0.42989 Eigenvalues --- 0.43297 0.43812 0.45035 0.45954 0.46559 Eigenvalues --- 0.46706 0.47304 0.47514 0.47898 0.47931 Eigenvalues --- 0.49361 0.49936 0.50818 0.51256 0.51486 Eigenvalues --- 0.53694 0.53922 0.55054 0.56266 0.62604 Eigenvalues --- 0.65635 0.67095 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.25548338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08625119D-03 Quartic linear search produced a step of -0.55868. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 -0.00000 -0.00000 -0.00000 -0.00000 3.29940 R2 3.24319 0.00000 0.00000 0.00000 0.00000 3.24319 R3 2.55689 -0.00000 -0.00000 -0.00000 -0.00000 2.55689 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65660 0.00000 0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 0.00000 -0.00000 0.00000 1.83754 R7 2.55725 0.00000 0.00000 0.00000 0.00000 2.55725 R8 2.73847 0.00000 -0.00000 -0.00000 -0.00000 2.73847 R9 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 0.00000 0.00000 0.00000 2.45032 R11 2.60592 -0.00000 -0.00000 -0.00000 -0.00000 2.60592 R12 2.49824 0.00000 0.00000 0.00000 0.00000 2.49824 R13 2.49961 -0.00000 -0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 -0.00000 -0.00000 -0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 -0.00000 -0.00000 -0.00000 -0.00000 2.94533 R17 2.92706 0.00000 0.00000 0.00000 0.00000 2.92706 R18 2.90264 0.00000 0.00000 0.00000 0.00000 2.90264 R19 2.89526 0.00000 0.00000 0.00000 0.00000 2.89526 R20 2.84835 0.00000 0.00000 0.00000 0.00000 2.84835 R21 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 R22 2.06305 0.00000 -0.00000 0.00000 -0.00000 2.06305 R23 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R26 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R27 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R28 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R29 2.61494 -0.00000 -0.00000 -0.00000 -0.00000 2.61494 R30 2.62778 0.00000 0.00000 0.00000 0.00000 2.62778 R31 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R32 2.58412 0.00000 -0.00000 0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61928 0.00000 0.00000 0.00000 0.00000 2.61929 R35 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 R36 2.61734 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04157 -0.00000 0.00000 -0.00000 -0.00000 2.04157 R39 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 0.00000 -0.00000 0.00000 -0.00000 2.64606 R41 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R42 2.04153 -0.00000 -0.00000 -0.00000 -0.00000 2.04153 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 R45 2.61913 -0.00000 -0.00000 -0.00000 -0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R50 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R51 2.71270 0.00000 -0.00000 0.00000 -0.00000 2.71270 A1 1.56121 -0.00000 0.00000 0.00000 0.00000 1.56121 A2 1.87586 -0.00000 -0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 -0.00000 -0.00000 -0.00000 1.91061 A5 2.26833 -0.00000 -0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 0.00000 -0.00000 -0.00000 -0.00000 1.95314 A7 1.79161 -0.00000 -0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A9 1.87534 -0.00000 0.00000 0.00000 0.00000 1.87534 A10 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A11 1.92967 -0.00000 -0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 1.90992 0.00000 -0.00000 0.00000 0.00000 1.90992 A14 1.92191 -0.00000 -0.00000 -0.00000 -0.00000 1.92191 A15 1.94428 0.00000 0.00000 0.00000 0.00000 1.94428 A16 1.95973 0.00000 0.00000 -0.00000 -0.00000 1.95973 A17 1.85634 -0.00000 -0.00000 -0.00000 -0.00000 1.85634 A18 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A19 1.89978 0.00000 0.00000 0.00000 0.00000 1.89978 A20 1.87484 0.00000 -0.00000 0.00000 -0.00000 1.87484 A21 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A22 1.89723 0.00000 0.00000 -0.00000 0.00000 1.89723 A23 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A24 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A25 1.94830 -0.00000 -0.00000 -0.00000 -0.00000 1.94829 A26 1.90782 0.00000 0.00000 -0.00000 0.00000 1.90782 A27 2.14577 -0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 2.10616 0.00000 -0.00000 -0.00000 -0.00000 2.10616 A29 2.03125 0.00000 0.00000 0.00000 0.00000 2.03125 A30 1.92395 -0.00000 -0.00000 -0.00000 -0.00000 1.92395 A31 1.92869 -0.00000 0.00000 -0.00000 -0.00000 1.92869 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90070 0.00000 0.00000 0.00000 0.00000 1.90070 A34 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A35 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98572 A37 2.11389 0.00000 0.00000 0.00000 0.00000 2.11389 A38 2.18355 -0.00000 -0.00000 -0.00000 -0.00000 2.18355 A39 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 A40 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A41 2.15883 -0.00000 -0.00000 -0.00000 -0.00000 2.15883 A42 2.13249 0.00000 0.00000 0.00000 0.00000 2.13249 A43 2.05860 -0.00000 -0.00000 -0.00000 -0.00000 2.05860 A44 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A45 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A46 2.07275 -0.00000 0.00000 -0.00000 0.00000 2.07275 A47 2.20686 0.00000 -0.00000 -0.00000 -0.00000 2.20686 A48 2.04682 0.00000 0.00000 0.00000 0.00000 2.04682 A49 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A50 2.12430 -0.00000 -0.00000 -0.00000 -0.00000 2.12430 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12045 0.00000 0.00000 0.00000 0.00000 2.12045 A53 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A54 1.92823 0.00000 0.00000 0.00000 0.00000 1.92823 A55 2.14119 0.00000 0.00000 0.00000 0.00000 2.14119 A56 2.21375 -0.00000 -0.00000 -0.00000 -0.00000 2.21375 A57 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92119 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0.00000 0.00000 -3.14015 D119 3.13329 -0.00000 -0.00000 -0.00000 -0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 0.00000 0.00000 -0.00531 D121 0.00349 -0.00000 -0.00000 -0.00000 -0.00000 0.00349 D122 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D123 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D124 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00129 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.158064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710312 2.595254 2 9 0 -3.549842 -0.978279 1.772311 3 9 0 -6.993174 -0.952012 -1.392068 4 8 0 -0.814880 0.230128 -1.271328 5 7 0 -2.110123 2.017345 0.699267 6 7 0 1.553254 -1.056709 0.251088 7 7 0 -1.842835 2.724452 -0.423145 8 7 0 -3.649951 3.570787 0.627786 9 7 0 8.624555 1.003962 -1.667045 10 6 0 -1.512285 -0.225089 -0.138757 11 6 0 -0.879970 -1.585511 0.283925 12 6 0 -1.358443 0.815102 0.998578 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816991 -2.562774 -0.894355 15 6 0 0.486863 -1.414890 0.895935 16 6 0 -3.943201 -0.794335 0.490837 17 6 0 -3.470589 -0.256757 -1.768122 18 6 0 2.655287 -0.987980 1.077173 19 6 0 -5.286949 -0.974772 0.214081 20 6 0 -4.810325 -0.427842 -2.099024 21 6 0 -3.193806 2.528141 1.301918 22 6 0 2.412470 -1.306118 2.384752 23 6 0 -5.696810 -0.783866 -1.096166 24 6 0 3.949637 -0.574726 0.501317 25 6 0 -2.793069 3.643559 -0.419509 26 6 0 5.148112 -0.723085 1.210053 27 6 0 3.983998 -0.018811 -0.783167 28 6 0 6.352229 -0.316786 0.657999 29 6 0 5.183037 0.388955 -1.346184 30 6 0 6.372929 0.242742 -0.624809 31 6 0 7.618208 0.663561 -1.201743 32 1 0 -1.533995 -2.002959 1.054627 33 1 0 -0.303040 1.077068 1.095238 34 1 0 -1.721752 0.427221 1.949176 35 1 0 -0.154809 -2.176411 -1.669812 36 1 0 -1.811687 -2.712792 -1.320770 37 1 0 -0.436237 -3.529545 -0.556765 38 1 0 -1.005262 1.178590 -1.369864 39 1 0 -2.756043 0.015022 -2.535245 40 1 0 -5.984594 -1.252126 0.993817 41 1 0 -5.164884 -0.289011 -3.112982 42 1 0 -3.601880 2.117681 2.214147 43 1 0 3.096822 -1.312760 3.220014 44 1 0 -2.862587 4.390581 -1.196835 45 1 0 5.149717 -1.170841 2.197699 46 1 0 3.056714 0.090630 -1.332932 47 1 0 7.276201 -0.436273 1.212137 48 1 0 5.202010 0.821173 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603180 4.266616 6.291531 0.000000 5 N 5.071046 3.492561 6.085635 2.958893 0.000000 6 N 2.560267 5.325586 8.703583 3.095442 4.803229 7 N 5.961666 4.630779 6.401656 2.828031 1.353237 8 N 7.154698 4.691903 5.976007 4.775381 2.188461 9 N 9.349835 12.805249 15.742139 9.479364 11.039008 10 C 3.851525 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370364 2.391568 3.829668 12 C 3.661396 2.935491 6.370877 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855184 14 C 3.922271 4.134030 6.402149 2.818229 5.018895 15 C 1.745966 4.153752 7.835826 3.016231 4.308510 16 C 5.231399 1.353049 3.587831 3.733784 3.362910 17 C 6.247530 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243952 9.959481 4.363634 5.646585 19 C 6.538401 2.333588 2.343382 4.863911 4.390945 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937411 3.555701 5.814140 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.112999 5.860044 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617117 11.111812 5.146910 6.593839 25 C 7.096606 5.170896 6.301272 4.036130 2.088695 26 C 4.708262 8.719843 12.419109 6.528640 7.775142 27 C 4.968187 8.013101 11.033582 4.830061 6.594077 28 C 6.082093 9.986504 13.516881 7.442369 8.778455 29 C 6.286817 9.373234 12.249915 6.000486 7.747626 30 C 6.761084 10.280976 13.441311 7.216838 8.767244 31 C 8.192488 11.673302 14.701659 8.444505 10.004349 32 H 2.777006 2.372483 6.073997 3.303616 4.076892 33 H 3.338419 3.901872 7.420361 2.565136 2.075202 34 H 3.336904 2.312709 6.391720 3.351554 2.059514 35 H 4.386456 4.980962 6.952664 2.527036 5.198402 36 H 4.789861 3.949288 5.472956 3.107547 5.152069 37 H 3.830235 4.650601 7.094705 3.845662 5.928533 38 H 5.213109 4.582602 6.355710 0.972386 2.491090 39 H 6.453393 4.491303 4.493917 2.326342 3.858572 40 H 6.945155 2.570810 2.607633 5.835573 5.078162 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814300 3.127761 5.824833 4.845489 2.128442 43 H 2.453391 6.810717 11.099976 6.152566 6.675031 44 H 8.044156 6.173557 6.755973 4.637674 3.129481 45 H 4.442691 8.712081 12.664285 7.040829 8.069393 46 H 4.894771 7.377784 10.104002 3.874596 5.876927 47 H 6.784172 10.854067 14.514232 8.489833 9.715264 48 H 7.107575 9.835939 12.359841 6.139608 8.008526 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973447 2.255307 0.000000 9 N 7.611104 10.680526 12.748268 0.000000 10 C 3.200172 2.981599 4.423333 10.324813 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541243 2.429310 3.603095 10.334480 1.548933 13 C 4.650010 3.362067 4.201286 11.772547 1.536012 14 C 3.032875 5.406399 6.925542 10.122325 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507934 4.198662 4.377104 12.877842 2.574836 17 C 5.473219 3.653239 4.519141 12.161092 2.547703 18 C 1.378992 6.022143 7.793608 6.865182 4.407850 19 C 6.840794 5.094334 4.849022 14.176882 3.864532 20 C 6.812755 4.642362 4.977046 13.517865 3.841982 21 C 6.040694 2.199887 1.322737 12.280535 3.533176 22 C 2.313651 6.499030 7.976470 7.768110 4.789616 23 C 7.379225 5.254938 5.111227 14.443813 4.328870 24 C 2.457148 6.729928 8.657656 5.389704 5.510402 25 C 6.436828 1.322013 1.355127 11.784989 4.084810 26 C 3.735495 7.964056 9.807257 4.831774 6.813822 27 C 2.838209 6.450355 8.552963 4.833434 5.537773 28 C 4.872702 8.807785 10.731157 3.509085 7.905302 29 C 4.220965 7.461194 9.593867 3.510732 6.830978 30 C 5.068041 8.584773 10.634990 2.595290 7.914020 31 C 6.469445 9.714155 11.780091 1.159790 9.235017 32 H 3.327487 4.962621 5.977131 10.938246 2.141368 33 H 2.951512 2.718516 4.199876 9.345454 2.163476 34 H 3.976332 3.304518 3.917400 10.975234 2.197464 35 H 2.803759 5.331235 7.108112 9.337667 2.827460 36 H 4.066469 5.510928 6.830773 11.083741 2.770463 37 H 3.274999 6.411619 7.883263 10.192320 3.500292 38 H 3.764313 1.996871 4.087492 9.635984 1.934687 39 H 5.242356 3.554705 4.842241 11.456430 2.710672 40 H 7.576872 5.913977 5.370756 15.019899 4.726423 41 H 7.552463 5.229932 5.584479 13.925198 4.710794 42 H 6.364414 3.227649 2.151829 12.875937 3.923153 43 H 3.355993 7.346556 8.722821 7.733458 5.805879 44 H 7.160244 2.101066 2.149709 11.985187 4.924150 45 H 4.091072 8.422464 10.118390 5.633872 7.122902 46 H 2.466962 5.636516 7.806104 5.652138 4.733021 47 H 5.836153 9.788827 11.652416 3.490276 8.894211 48 H 4.853312 7.545026 9.732756 3.492902 7.143023 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849586 4.491621 17 C 3.561992 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400831 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871437 5.830569 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828280 2.528849 3.454658 6.032435 5.409218 22 C 3.915571 4.543219 6.178594 4.770864 2.436467 23 C 5.074370 5.076030 2.792961 5.197871 6.527209 24 C 4.939033 5.509501 7.016594 5.349858 3.585025 25 C 5.612303 3.474089 4.081520 6.530615 6.170596 26 C 6.159486 6.689245 8.322416 6.587522 4.722765 27 C 5.220289 5.693127 7.001652 5.434483 4.122908 28 C 7.352162 7.800745 9.418728 7.671505 5.972015 29 C 6.581476 6.962074 8.269279 6.702029 5.507722 30 C 7.534776 7.920675 9.396834 7.722599 6.301284 31 C 8.915411 9.243627 10.698154 9.036388 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062788 35 H 2.166128 4.185474 3.545708 1.090457 2.752220 36 H 2.171153 4.246274 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776157 3.753188 39 H 3.745540 3.883467 2.129417 3.619042 4.932958 40 H 5.164521 5.067023 3.424223 5.655714 6.474243 41 H 5.619642 5.710778 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749562 6.270968 5.561884 43 H 4.950746 5.414052 7.177967 5.814508 3.496235 44 H 6.468160 4.457167 4.879812 7.254315 7.021538 45 H 6.339685 6.909269 8.604569 6.862935 4.847304 46 H 4.573965 5.045237 6.138868 4.715771 3.720024 47 H 8.288875 8.727464 10.410883 8.628967 6.866788 48 H 7.047599 7.361184 8.504327 7.054782 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154204 6.828287 4.223155 4.787209 22 C 6.651570 7.277218 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895899 7.766029 1.475713 9.249706 9.138943 25 C 4.674018 4.182136 7.305874 5.286762 4.844213 26 C 9.119996 9.130662 2.510379 10.485505 10.497982 27 C 8.066288 7.523138 2.483068 9.373303 8.901623 28 C 10.307855 10.118172 3.780686 11.666210 11.498527 29 C 9.384191 8.687935 3.762729 10.673087 10.054910 30 C 10.427979 9.922274 4.269928 11.753248 11.299919 31 C 11.775248 11.141328 5.705403 13.085556 12.508585 32 H 2.753707 3.842854 4.310543 3.980998 4.812572 33 H 4.137418 4.473398 3.607831 5.461304 5.725704 34 H 2.924686 4.164680 4.682057 4.205564 5.163171 35 H 4.574981 3.832640 4.105476 5.597486 4.991548 36 H 3.392013 2.997364 5.355275 4.177790 3.849482 37 H 4.569205 4.624480 4.322827 5.536287 5.579585 38 H 3.998266 2.880394 4.907304 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400902 4.638282 7.077427 4.050060 5.152035 43 H 7.568295 8.314296 2.211832 8.912771 9.570695 44 H 5.558716 4.721630 8.034112 6.054356 5.274924 45 H 9.259389 9.532731 2.740656 10.625308 10.872732 46 H 7.287531 6.551012 2.670796 8.552488 7.921239 47 H 11.248264 11.153818 4.655689 12.614231 12.531878 48 H 9.708735 8.758036 4.630041 10.943859 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829274 2.538729 9.780063 0.000000 25 C 2.089990 7.711084 5.337758 8.006619 0.000000 26 C 8.953575 3.033741 11.087591 1.400236 9.207900 27 C 7.896544 3.763319 9.716033 1.400044 7.711928 28 C 9.981735 4.413859 12.185015 2.421473 10.024063 29 C 9.042127 4.946635 10.945733 2.421408 8.664263 30 C 10.022862 5.209766 12.122487 2.794416 9.778714 31 C 11.253650 6.621351 13.393875 4.229915 10.857577 32 H 4.831873 4.222488 4.841603 5.693524 5.970051 33 H 3.241120 3.836198 6.112126 4.600698 3.883501 34 H 2.645704 4.503996 5.151885 5.938421 4.135604 35 H 6.340307 4.877276 5.742998 4.911789 6.511200 36 H 6.021307 5.792506 4.343430 6.409694 6.494505 37 H 6.910460 4.659537 5.958467 5.393180 7.551618 38 H 3.708023 5.652593 5.092815 5.579109 3.189906 39 H 4.607735 7.257086 3.370056 7.384758 4.200475 40 H 4.708911 8.511656 2.161045 9.969472 6.012574 41 H 5.595788 9.416787 2.143682 9.809143 5.324041 42 H 1.080353 6.922709 4.875025 8.198064 3.149385 43 H 7.616010 1.079835 9.810050 2.943348 8.514813 44 H 3.134032 8.550226 5.900665 8.599092 1.080329 45 H 9.170565 2.746964 11.342241 2.161771 9.649667 46 H 7.207836 4.023324 8.800283 2.145806 6.904898 47 H 10.881951 5.078143 13.181353 3.404477 10.986242 48 H 9.309592 5.884903 11.086390 3.404585 8.693459 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389466 33 H 5.741846 4.807083 6.813707 6.044094 6.944294 34 H 7.004609 6.341942 8.210350 7.650946 8.496076 35 H 6.206992 4.750905 7.156706 5.931141 7.039581 36 H 7.668299 6.413775 8.735324 7.651643 8.729690 37 H 6.494831 5.649335 7.607940 6.895946 7.784570 38 H 6.938037 5.164368 7.776956 6.238520 7.474532 39 H 8.777683 6.964127 9.657511 8.036335 9.329510 40 H 11.147367 10.200566 12.376786 11.527564 12.552409 41 H 11.190842 9.444738 12.118785 10.519538 11.815029 42 H 9.254216 8.431727 10.364965 9.635311 10.539065 43 H 2.931800 4.299633 4.260699 5.300781 5.285369 44 H 9.803774 8.154114 10.512495 8.987067 10.140342 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257922 3.317147 0.000000 34 H 9.859970 2.596391 1.778836 0.000000 35 H 8.288807 3.058564 4.272306 4.725599 0.000000 36 H 10.016828 2.494692 4.740902 4.534349 1.776170 37 H 9.103418 2.476313 4.895686 4.856778 1.774556 38 H 8.640472 4.034845 2.565180 3.477635 3.474085 39 H 10.479690 4.295675 4.508389 4.620573 3.509668 40 H 13.911382 4.513898 6.141294 4.680250 6.475771 41 H 12.960234 5.787049 6.573646 6.163894 5.544895 42 H 11.818339 4.753977 3.635544 2.542193 6.738446 43 H 6.625761 5.158463 4.667441 5.278373 5.935435 44 H 11.123747 6.907358 4.773285 5.187207 7.119069 45 H 4.584178 6.831620 6.000089 7.059225 6.641295 46 H 4.599205 5.581951 4.261105 5.806830 3.945484 47 H 2.674588 8.949797 7.729732 9.069289 8.158040 48 H 2.675619 8.054461 6.494097 8.154290 6.174985 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131729 4.675450 2.403588 0.000000 40 H 4.990392 6.194772 6.024045 4.948079 0.000000 41 H 4.508954 6.276576 4.742865 2.495743 4.297129 42 H 6.247712 7.042046 4.524318 5.262446 4.303734 43 H 6.831710 5.626785 6.640850 8.315168 9.350494 44 H 7.181759 8.308144 3.714361 4.576921 6.810729 45 H 7.950999 6.659838 7.492069 9.290213 11.199500 46 H 5.617887 5.090071 4.205315 5.936280 9.431968 47 H 9.705043 8.495825 8.823669 10.718789 13.287662 48 H 7.919602 7.341610 6.292816 8.001158 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459956 7.592911 0.000000 44 H 5.556147 4.165025 9.356880 0.000000 45 H 11.634945 9.349069 2.297748 10.327114 0.000000 46 H 8.420652 7.812015 4.764497 7.317528 4.293871 47 H 13.172279 11.218705 4.718793 11.484628 2.456187 48 H 10.454769 9.996574 6.316761 8.893013 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628123 0.0597447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.7620026360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.7198585910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128104.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000001 -0.000000 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1510 836. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3352 2937. Error on total polarization charges = 0.00842 SCF Done: E(RwB97XD) = -1794.99193017 A.U. after 2 cycles NFock= 2 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 0.000000342 -0.000002663 -0.000001640 2 9 0.000000261 -0.000001800 -0.000000390 3 9 -0.000000179 0.000001457 0.000000104 4 8 -0.000000147 0.000001280 0.000000453 5 7 0.000000229 -0.000000791 0.000002373 6 7 0.000000227 -0.000000276 -0.000001160 7 7 -0.000000095 0.000000479 0.000002997 8 7 0.000000245 -0.000000675 0.000004168 9 7 -0.000000251 0.000001634 -0.000000049 10 6 0.000000013 0.000000190 0.000000055 11 6 -0.000000002 -0.000000323 -0.000001464 12 6 0.000000178 -0.000001094 0.000001143 13 6 -0.000000017 0.000000488 0.000000103 14 6 -0.000000141 0.000000919 -0.000002412 15 6 0.000000102 -0.000000889 -0.000001432 16 6 0.000000047 -0.000000508 -0.000000080 17 6 -0.000000321 0.000001795 0.000000189 18 6 0.000000160 -0.000001136 -0.000001274 19 6 -0.000000065 -0.000000189 -0.000000248 20 6 -0.000000280 0.000002126 0.000000357 21 6 0.000000045 -0.000001135 0.000003215 22 6 0.000000361 -0.000002493 -0.000001743 23 6 -0.000000125 0.000001122 0.000000102 24 6 -0.000000006 -0.000000611 -0.000001047 25 6 -0.000000083 0.000000347 0.000004279 26 6 0.000000034 -0.000001235 -0.000001391 27 6 -0.000000114 0.000000608 -0.000000372 28 6 0.000000088 -0.000000749 -0.000000996 29 6 -0.000000292 0.000001293 -0.000000294 30 6 -0.000000108 0.000000563 -0.000000518 31 6 0.000000006 0.000001198 -0.000000375 32 1 0.000000107 -0.000001130 -0.000001700 33 1 0.000000189 -0.000001125 0.000001234 34 1 0.000000261 -0.000002027 0.000000800 35 1 -0.000000243 0.000001699 -0.000002116 36 1 -0.000000213 0.000001332 -0.000002417 37 1 -0.000000081 0.000000545 -0.000003448 38 1 -0.000000179 0.000001394 0.000001443 39 1 -0.000000350 0.000002572 0.000000496 40 1 0.000000146 -0.000000989 -0.000000345 41 1 -0.000000420 0.000003182 0.000000531 42 1 0.000000320 -0.000002301 0.000002815 43 1 0.000000411 -0.000003350 -0.000001689 44 1 -0.000000136 0.000001191 0.000004978 45 1 0.000000319 -0.000002255 -0.000001807 46 1 -0.000000150 0.000001283 -0.000000260 47 1 0.000000192 -0.000001262 -0.000001345 48 1 -0.000000287 0.000002309 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000064 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 211 270 DE= -3.32D-11 DEPred=-3.16D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00200 0.00232 0.00335 0.00492 0.00562 Eigenvalues --- 0.00746 0.01047 0.01171 0.01539 0.01762 Eigenvalues --- 0.01770 0.01866 0.01890 0.02054 0.02099 Eigenvalues --- 0.02145 0.02153 0.02185 0.02195 0.02199 Eigenvalues --- 0.02217 0.02222 0.02239 0.02264 0.02281 Eigenvalues --- 0.02283 0.02330 0.02357 0.02460 0.02502 Eigenvalues --- 0.02545 0.02794 0.02972 0.03960 0.04486 Eigenvalues --- 0.05015 0.05306 0.05592 0.05630 0.05669 Eigenvalues --- 0.05701 0.05911 0.06567 0.06994 0.07279 Eigenvalues --- 0.08229 0.08298 0.08719 0.09291 0.12468 Eigenvalues --- 0.13401 0.14758 0.15146 0.15521 0.15655 Eigenvalues --- 0.15922 0.15982 0.15994 0.16005 0.16025 Eigenvalues --- 0.16047 0.16065 0.16149 0.16490 0.16772 Eigenvalues --- 0.17693 0.19819 0.21446 0.21640 0.21856 Eigenvalues --- 0.22386 0.22786 0.23104 0.23323 0.23787 Eigenvalues --- 0.24237 0.24426 0.24657 0.24992 0.25113 Eigenvalues --- 0.25307 0.25528 0.26020 0.26998 0.27429 Eigenvalues --- 0.28583 0.29922 0.30506 0.31989 0.32448 Eigenvalues --- 0.32754 0.33776 0.34189 0.34449 0.34542 Eigenvalues --- 0.34705 0.34718 0.34951 0.35150 0.35364 Eigenvalues --- 0.35505 0.35566 0.35597 0.35622 0.35690 Eigenvalues --- 0.35756 0.35941 0.36144 0.36285 0.36994 Eigenvalues --- 0.37484 0.40101 0.41989 0.42237 0.43002 Eigenvalues --- 0.43357 0.43826 0.45090 0.45997 0.46627 Eigenvalues --- 0.46707 0.47332 0.47567 0.47926 0.47939 Eigenvalues --- 0.49674 0.49927 0.51091 0.51414 0.51767 Eigenvalues --- 0.53697 0.54258 0.55124 0.56363 0.62874 Eigenvalues --- 0.65874 0.67148 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.14114122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45948 0.54052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29940 0.00000 0.00000 -0.00000 0.00000 3.29940 R2 3.24319 -0.00000 -0.00000 0.00000 -0.00000 3.24319 R3 2.55689 0.00000 0.00000 -0.00000 0.00000 2.55689 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65660 0.00000 -0.00000 0.00000 0.00000 2.65660 R6 1.83754 0.00000 -0.00000 0.00000 0.00000 1.83754 R7 2.55725 0.00000 -0.00000 0.00000 -0.00000 2.55725 R8 2.73847 0.00000 0.00000 0.00000 0.00000 2.73847 R9 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R10 2.45032 0.00000 -0.00000 0.00000 -0.00000 2.45032 R11 2.60592 -0.00000 0.00000 -0.00000 0.00000 2.60592 R12 2.49824 -0.00000 -0.00000 0.00000 -0.00000 2.49824 R13 2.49961 -0.00000 0.00000 -0.00000 -0.00000 2.49961 R14 2.56082 -0.00000 0.00000 -0.00000 0.00000 2.56082 R15 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 R16 2.94533 0.00000 0.00000 -0.00000 0.00000 2.94533 R17 2.92706 -0.00000 -0.00000 0.00000 -0.00000 2.92706 R18 2.90264 0.00000 -0.00000 0.00000 -0.00000 2.90264 R19 2.89526 -0.00000 -0.00000 0.00000 -0.00000 2.89526 R20 2.84835 0.00000 -0.00000 0.00000 0.00000 2.84835 R21 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 R22 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R23 2.05805 0.00000 -0.00000 0.00000 -0.00000 2.05805 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R26 2.06066 0.00000 -0.00000 0.00000 -0.00000 2.06066 R27 2.06470 0.00000 0.00000 -0.00000 0.00000 2.06470 R28 2.06455 0.00000 0.00000 -0.00000 0.00000 2.06455 R29 2.61494 0.00000 0.00000 -0.00000 0.00000 2.61494 R30 2.62778 -0.00000 -0.00000 0.00000 -0.00000 2.62778 R31 2.04660 -0.00000 -0.00000 0.00000 -0.00000 2.04660 R32 2.58412 -0.00000 0.00000 -0.00000 -0.00000 2.58412 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61929 -0.00000 -0.00000 0.00000 -0.00000 2.61929 R35 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00000 0.00000 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04157 0.00000 0.00000 0.00000 0.00000 2.04157 R39 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 R40 2.64606 -0.00000 0.00000 -0.00000 -0.00000 2.64606 R41 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R42 2.04153 -0.00000 0.00000 -0.00000 0.00000 2.04153 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 R45 2.61913 0.00000 0.00000 -0.00000 0.00000 2.61913 R46 2.04761 -0.00000 0.00000 -0.00000 -0.00000 2.04761 R47 2.64501 0.00000 -0.00000 0.00000 0.00000 2.64501 R48 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R49 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R50 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R51 2.71270 0.00000 0.00000 0.00000 0.00000 2.71270 A1 1.56121 -0.00000 -0.00000 -0.00000 -0.00000 1.56121 A2 1.87586 -0.00000 0.00000 -0.00000 -0.00000 1.87586 A3 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A4 1.91061 -0.00000 0.00000 -0.00000 0.00000 1.91061 A5 2.26833 -0.00000 0.00000 -0.00000 -0.00000 2.26833 A6 1.95314 -0.00000 0.00000 -0.00000 0.00000 1.95314 A7 1.79161 -0.00000 0.00000 -0.00000 -0.00000 1.79161 A8 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A9 1.87534 0.00000 -0.00000 0.00000 0.00000 1.87534 A10 1.90162 -0.00000 -0.00000 0.00000 -0.00000 1.90162 A11 1.92967 -0.00000 0.00000 -0.00000 -0.00000 1.92967 A12 1.92489 -0.00000 0.00000 -0.00000 0.00000 1.92489 A13 1.90992 0.00000 -0.00000 -0.00000 -0.00000 1.90992 A14 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A15 1.94428 0.00000 -0.00000 0.00000 -0.00000 1.94428 A16 1.95973 -0.00000 0.00000 0.00000 0.00000 1.95973 A17 1.85634 -0.00000 0.00000 -0.00000 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0.00000 0.00301 D80 -3.13692 0.00000 0.00000 -0.00000 0.00000 -3.13692 D81 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D82 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D83 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D84 -0.00720 -0.00000 0.00000 -0.00000 0.00000 -0.00720 D85 0.00351 0.00000 -0.00000 0.00000 -0.00000 0.00351 D86 -3.12306 0.00000 -0.00000 0.00000 -0.00000 -3.12306 D87 3.13053 -0.00000 -0.00000 0.00000 -0.00000 3.13053 D88 0.00396 -0.00000 -0.00000 -0.00000 -0.00000 0.00396 D89 -2.92872 -0.00000 -0.00002 -0.00000 -0.00003 -2.92875 D90 0.21458 -0.00000 -0.00002 -0.00000 -0.00002 0.21456 D91 0.22796 -0.00000 -0.00003 -0.00000 -0.00003 0.22793 D92 -2.91192 -0.00000 -0.00002 -0.00000 -0.00002 -2.91194 D93 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D94 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D97 3.13975 -0.00000 -0.00000 0.00000 -0.00000 3.13975 D98 -0.00244 -0.00000 -0.00000 0.00000 -0.00000 -0.00244 D99 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D102 0.02508 0.00000 -0.00000 0.00000 -0.00000 0.02508 D103 0.00969 0.00000 -0.00000 0.00000 -0.00000 0.00969 D104 -3.11822 -0.00000 -0.00000 0.00000 -0.00000 -3.11822 D105 3.13221 -0.00000 -0.00000 -0.00000 -0.00000 3.13221 D106 -0.00740 -0.00000 -0.00000 -0.00000 -0.00000 -0.00740 D107 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D108 3.13587 -0.00000 0.00000 -0.00000 0.00000 3.13587 D109 -0.00512 -0.00000 0.00000 0.00000 0.00000 -0.00512 D110 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D111 3.12300 0.00000 0.00000 -0.00000 0.00000 3.12300 D112 -0.01181 0.00000 0.00000 0.00000 0.00000 -0.01181 D113 0.00120 -0.00000 -0.00000 0.00000 0.00000 0.00120 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14078 -0.00000 -0.00000 -0.00000 -0.00000 3.14078 D116 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D117 -0.00154 0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D118 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D119 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D120 -0.00531 -0.00000 -0.00000 -0.00000 -0.00000 -0.00531 D121 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D122 -3.14109 0.00000 0.00000 0.00000 0.00000 -3.14109 D123 -3.13989 0.00000 -0.00000 0.00000 -0.00000 -3.13989 D124 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 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 0.000015 0.000004 NO Predicted change in Energy=-2.881642D-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) 1.746 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7162 -DE/DX = 0.0 ! ! R3 R(2,16) 1.353 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4058 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9724 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3532 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4491 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3411 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2967 -DE/DX = 0.0 ! ! R11 R(6,18) 1.379 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3227 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3551 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1598 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5586 -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) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0936 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0917 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3906 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3861 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0804 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4002 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3997 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3991 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4355 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4507 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4788 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1565 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.47 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9659 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9065 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6519 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6004 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4492 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9549 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5621 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2882 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4304 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1172 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3992 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.2842 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3602 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3157 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8495 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4202 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7297 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.7033 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6211 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7944 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6291 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.31 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9434 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6742 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3818 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2344 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.506 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9455 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9021 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7621 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4441 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7734 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1167 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1084 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3062 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0011 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6918 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1827 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9493 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8666 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7916 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.7597 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4437 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2743 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0124 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7132 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4229 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.493 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0842 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4794 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6812 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8385 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0762 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9761 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9421 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5175 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4365 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0461 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5698 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3888 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0414 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7899 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.669 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5403 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7366 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3982 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8606 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7134 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9862 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3003 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.686 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3149 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9979 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7058 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3254 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9687 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1145 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8919 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9933 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9665 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.959 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3939 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.9727 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3186 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9007 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.5843 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.0949 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 78.0524 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.9883 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.6089 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.015 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.4444 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.7277 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.8313 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.7093 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.4259 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9661 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3582 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.4924 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8319 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3493 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.9085 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0955 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1383 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0731 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6124 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8517 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4893 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4812 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8399 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.327 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.9778 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.7964 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.961 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.6562 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5696 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.7576 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.9376 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7118 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.6771 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.7275 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.4381 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.6135 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.982 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.7287 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7418 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.1463 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.143 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.6061 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1119 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.2342 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.0479 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.1506 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5674 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0737 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3559 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0298 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3332 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2372 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5634 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9604 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6099 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0639 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5936 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.8777 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.5033 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.0254 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.998 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.5307 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1691 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.4628 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.8984 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2665 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5795 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8614 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1564 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4027 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8123 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0926 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1726 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7324 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0365 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9635 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5874 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4126 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.201 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9384 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3661 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2267 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.805 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.2932 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.0597 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.8421 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9939 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.04 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0897 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9442 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8943 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1399 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1057 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8601 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3468 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4368 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5553 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6611 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4624 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4238 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4418 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.672 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2932 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9048 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.935 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6766 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0686 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8286 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9533 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0562 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0884 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9173 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5245 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3044 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.2 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9713 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9024 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710312 2.595254 2 9 0 -3.549842 -0.978279 1.772311 3 9 0 -6.993174 -0.952012 -1.392068 4 8 0 -0.814880 0.230128 -1.271328 5 7 0 -2.110123 2.017345 0.699267 6 7 0 1.553254 -1.056709 0.251088 7 7 0 -1.842835 2.724452 -0.423145 8 7 0 -3.649951 3.570787 0.627786 9 7 0 8.624555 1.003962 -1.667045 10 6 0 -1.512285 -0.225089 -0.138757 11 6 0 -0.879970 -1.585511 0.283925 12 6 0 -1.358443 0.815102 0.998578 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816991 -2.562774 -0.894355 15 6 0 0.486863 -1.414890 0.895935 16 6 0 -3.943201 -0.794335 0.490837 17 6 0 -3.470589 -0.256757 -1.768122 18 6 0 2.655287 -0.987980 1.077173 19 6 0 -5.286949 -0.974772 0.214081 20 6 0 -4.810325 -0.427842 -2.099024 21 6 0 -3.193806 2.528141 1.301918 22 6 0 2.412470 -1.306118 2.384752 23 6 0 -5.696810 -0.783866 -1.096166 24 6 0 3.949637 -0.574726 0.501317 25 6 0 -2.793069 3.643559 -0.419509 26 6 0 5.148112 -0.723085 1.210053 27 6 0 3.983998 -0.018811 -0.783167 28 6 0 6.352229 -0.316786 0.657999 29 6 0 5.183037 0.388955 -1.346184 30 6 0 6.372929 0.242742 -0.624809 31 6 0 7.618208 0.663561 -1.201743 32 1 0 -1.533995 -2.002959 1.054627 33 1 0 -0.303040 1.077068 1.095238 34 1 0 -1.721752 0.427221 1.949176 35 1 0 -0.154809 -2.176411 -1.669812 36 1 0 -1.811687 -2.712792 -1.320770 37 1 0 -0.436237 -3.529545 -0.556765 38 1 0 -1.005262 1.178590 -1.369864 39 1 0 -2.756043 0.015022 -2.535245 40 1 0 -5.984594 -1.252126 0.993817 41 1 0 -5.164884 -0.289011 -3.112982 42 1 0 -3.601880 2.117681 2.214147 43 1 0 3.096822 -1.312760 3.220014 44 1 0 -2.862587 4.390581 -1.196835 45 1 0 5.149717 -1.170841 2.197699 46 1 0 3.056714 0.090630 -1.332932 47 1 0 7.276201 -0.436273 1.212137 48 1 0 5.202010 0.821173 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446277 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603180 4.266616 6.291531 0.000000 5 N 5.071046 3.492561 6.085635 2.958893 0.000000 6 N 2.560267 5.325586 8.703583 3.095442 4.803229 7 N 5.961666 4.630779 6.401656 2.828031 1.353237 8 N 7.154698 4.691903 5.976007 4.775381 2.188461 9 N 9.349835 12.805249 15.742139 9.479364 11.039008 10 C 3.851525 2.893288 5.669158 1.405815 2.467429 11 C 2.835542 3.116447 6.370364 2.391568 3.829668 12 C 3.661396 2.935491 6.370877 2.406269 1.449137 13 C 5.012191 2.370434 4.133248 2.419189 2.855184 14 C 3.922271 4.134030 6.402149 2.818229 5.018895 15 C 1.745966 4.153752 7.835826 3.016231 4.308510 16 C 5.231399 1.353049 3.587831 3.733784 3.362910 17 C 6.247530 3.614075 3.610181 2.745297 3.620831 18 C 2.535068 6.243952 9.959481 4.363634 5.646585 19 C 6.538401 2.333588 2.343382 4.863911 4.390945 20 C 7.394973 4.108410 2.353587 4.132988 4.593524 21 C 5.937411 3.555701 5.814140 4.190675 1.341071 22 C 1.716224 6.002643 10.141790 5.112999 5.860044 23 C 7.493171 3.588235 1.340296 4.989199 4.892309 24 C 3.982660 7.617117 11.111812 5.146910 6.593839 25 C 7.096606 5.170896 6.301272 4.036130 2.088695 26 C 4.708262 8.719843 12.419109 6.528640 7.775142 27 C 4.968187 8.013101 11.033582 4.830061 6.594077 28 C 6.082093 9.986504 13.516881 7.442369 8.778455 29 C 6.286817 9.373234 12.249915 6.000486 7.747626 30 C 6.761084 10.280976 13.441311 7.216838 8.767244 31 C 8.192488 11.673302 14.701659 8.444505 10.004349 32 H 2.777006 2.372483 6.073997 3.303616 4.076892 33 H 3.338419 3.901872 7.420361 2.565136 2.075202 34 H 3.336904 2.312709 6.391720 3.351554 2.059514 35 H 4.386456 4.980962 6.952664 2.527036 5.198402 36 H 4.789861 3.949288 5.472956 3.107547 5.152069 37 H 3.830235 4.650601 7.094705 3.845662 5.928533 38 H 5.213109 4.582602 6.355710 0.972386 2.491090 39 H 6.453393 4.491303 4.493917 2.326342 3.858572 40 H 6.945155 2.570810 2.607633 5.835573 5.078162 41 H 8.347630 5.191295 2.596876 4.752234 5.402230 42 H 5.814300 3.127761 5.824833 4.845489 2.128442 43 H 2.453391 6.810717 11.099976 6.152566 6.675031 44 H 8.044156 6.173557 6.755973 4.637674 3.129481 45 H 4.442691 8.712081 12.664285 7.040829 8.069393 46 H 4.894771 7.377784 10.104002 3.874596 5.876927 47 H 6.784172 10.854067 14.514232 8.489833 9.715264 48 H 7.107575 9.835939 12.359841 6.139608 8.008526 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973447 2.255307 0.000000 9 N 7.611104 10.680526 12.748268 0.000000 10 C 3.200172 2.981599 4.423333 10.324813 0.000000 11 C 2.490238 4.472453 5.863313 10.042293 1.558599 12 C 3.541243 2.429310 3.603095 10.334480 1.548933 13 C 4.650010 3.362067 4.201286 11.772547 1.536012 14 C 3.032875 5.406399 6.925542 10.122325 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546135 16 C 5.507934 4.198662 4.377104 12.877842 2.574836 17 C 5.473219 3.653239 4.519141 12.161092 2.547703 18 C 1.378992 6.022143 7.793608 6.865182 4.407850 19 C 6.840794 5.094334 4.849022 14.176882 3.864532 20 C 6.812755 4.642362 4.977046 13.517865 3.841982 21 C 6.040694 2.199887 1.322737 12.280535 3.533176 22 C 2.313651 6.499030 7.976470 7.768110 4.789616 23 C 7.379225 5.254938 5.111227 14.443813 4.328870 24 C 2.457148 6.729928 8.657656 5.389704 5.510402 25 C 6.436828 1.322013 1.355127 11.784989 4.084810 26 C 3.735495 7.964056 9.807257 4.831774 6.813822 27 C 2.838209 6.450355 8.552963 4.833434 5.537773 28 C 4.872702 8.807785 10.731157 3.509085 7.905302 29 C 4.220965 7.461194 9.593867 3.510732 6.830978 30 C 5.068041 8.584773 10.634990 2.595290 7.914020 31 C 6.469445 9.714155 11.780091 1.159790 9.235017 32 H 3.327487 4.962621 5.977131 10.938246 2.141368 33 H 2.951512 2.718516 4.199876 9.345454 2.163476 34 H 3.976332 3.304518 3.917400 10.975234 2.197464 35 H 2.803759 5.331235 7.108112 9.337667 2.827460 36 H 4.066469 5.510928 6.830773 11.083741 2.770463 37 H 3.274999 6.411619 7.883263 10.192320 3.500292 38 H 3.764313 1.996871 4.087492 9.635984 1.934687 39 H 5.242356 3.554705 4.842241 11.456430 2.710672 40 H 7.576872 5.913977 5.370756 15.019899 4.726423 41 H 7.552463 5.229932 5.584479 13.925198 4.710794 42 H 6.364414 3.227649 2.151829 12.875937 3.923153 43 H 3.355993 7.346556 8.722821 7.733458 5.805879 44 H 7.160244 2.101066 2.149709 11.985187 4.924150 45 H 4.091072 8.422464 10.118390 5.633872 7.122902 46 H 2.466962 5.636516 7.806104 5.652138 4.733021 47 H 5.836153 9.788827 11.652416 3.490276 8.894211 48 H 4.853312 7.545026 9.732756 3.492902 7.143023 11 12 13 14 15 11 C 0.000000 12 C 2.550022 0.000000 13 C 2.526137 2.528859 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170513 3.086918 1.393641 3.849586 4.491621 17 C 3.561992 3.642070 1.394810 3.622535 4.909164 18 C 3.672101 4.400831 5.887070 4.292274 2.217468 19 C 4.449646 4.387738 2.448794 4.871437 5.830569 20 C 4.739866 4.801618 2.438290 4.685710 6.164758 21 C 4.828280 2.528849 3.454658 6.032435 5.409218 22 C 3.915571 4.543219 6.178594 4.770864 2.436467 23 C 5.074370 5.076030 2.792961 5.197871 6.527209 24 C 4.939033 5.509501 7.016594 5.349858 3.585025 25 C 5.612303 3.474089 4.081520 6.530615 6.170596 26 C 6.159486 6.689245 8.322416 6.587522 4.722765 27 C 5.220289 5.693127 7.001652 5.434483 4.122908 28 C 7.352162 7.800745 9.418728 7.671505 5.972015 29 C 6.581476 6.962074 8.269279 6.702029 5.507722 30 C 7.534776 7.920675 9.396834 7.722599 6.301284 31 C 8.915411 9.243627 10.698154 9.036388 7.718568 32 H 1.093615 2.824080 2.631999 2.150818 2.110658 33 H 2.842605 1.091717 3.462003 4.179841 2.621741 34 H 2.744586 1.089074 2.865165 4.224255 3.062788 35 H 2.166128 4.185474 3.545708 1.090457 2.752220 36 H 2.171153 4.246274 2.708452 1.092591 3.446978 37 H 2.164007 4.705903 4.020407 1.092515 2.726576 38 H 3.223503 2.422061 2.716990 3.776157 3.753188 39 H 3.745540 3.883467 2.129417 3.619042 4.932958 40 H 5.164521 5.067023 3.424223 5.655714 6.474243 41 H 5.619642 5.710778 3.422446 5.384837 7.020061 42 H 4.984795 2.864843 3.749562 6.270968 5.561884 43 H 4.950746 5.414052 7.177967 5.814508 3.496235 44 H 6.468160 4.457167 4.879812 7.254315 7.021538 45 H 6.339685 6.909269 8.604569 6.862935 4.847304 46 H 4.573965 5.045237 6.138868 4.715771 3.720024 47 H 8.288875 8.727464 10.410883 8.628967 6.866788 48 H 7.047599 7.361184 8.504327 7.054782 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501185 4.154204 6.828287 4.223155 4.787209 22 C 6.651570 7.277218 1.367456 8.006413 8.546600 23 C 2.365128 2.384413 8.632646 1.386066 1.385038 24 C 7.895899 7.766029 1.475713 9.249706 9.138943 25 C 4.674018 4.182136 7.305874 5.286762 4.844213 26 C 9.119996 9.130662 2.510379 10.485505 10.497982 27 C 8.066288 7.523138 2.483068 9.373303 8.901623 28 C 10.307855 10.118172 3.780686 11.666210 11.498527 29 C 9.384191 8.687935 3.762729 10.673087 10.054910 30 C 10.427979 9.922274 4.269928 11.753248 11.299919 31 C 11.775248 11.141328 5.705403 13.085556 12.508585 32 H 2.753707 3.842854 4.310543 3.980998 4.812572 33 H 4.137418 4.473398 3.607831 5.461304 5.725704 34 H 2.924686 4.164680 4.682057 4.205564 5.163171 35 H 4.574981 3.832640 4.105476 5.597486 4.991548 36 H 3.392013 2.997364 5.355275 4.177790 3.849482 37 H 4.569205 4.624480 4.322827 5.536287 5.579585 38 H 3.998266 2.880394 4.907304 5.047643 4.194139 39 H 3.349862 1.083013 6.583165 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399194 1.083096 42 H 3.400902 4.638282 7.077427 4.050060 5.152035 43 H 7.568295 8.314296 2.211832 8.912771 9.570695 44 H 5.558716 4.721630 8.034112 6.054356 5.274924 45 H 9.259389 9.532731 2.740656 10.625308 10.872732 46 H 7.287531 6.551012 2.670796 8.552488 7.921239 47 H 11.248264 11.153818 4.655689 12.614231 12.531878 48 H 9.708735 8.758036 4.630041 10.943859 10.092823 21 22 23 24 25 21 C 0.000000 22 C 6.877819 0.000000 23 C 4.794291 8.840246 0.000000 24 C 7.829274 2.538729 9.780063 0.000000 25 C 2.089990 7.711084 5.337758 8.006619 0.000000 26 C 8.953575 3.033741 11.087591 1.400236 9.207900 27 C 7.896544 3.763319 9.716033 1.400044 7.711928 28 C 9.981735 4.413859 12.185015 2.421473 10.024063 29 C 9.042127 4.946635 10.945733 2.421408 8.664263 30 C 10.022862 5.209766 12.122487 2.794416 9.778714 31 C 11.253650 6.621351 13.393875 4.229915 10.857577 32 H 4.831873 4.222488 4.841603 5.693524 5.970051 33 H 3.241120 3.836198 6.112126 4.600698 3.883501 34 H 2.645704 4.503996 5.151885 5.938421 4.135604 35 H 6.340307 4.877276 5.742998 4.911789 6.511200 36 H 6.021307 5.792506 4.343430 6.409694 6.494505 37 H 6.910460 4.659537 5.958467 5.393180 7.551618 38 H 3.708023 5.652593 5.092815 5.579109 3.189906 39 H 4.607735 7.257086 3.370056 7.384758 4.200475 40 H 4.708911 8.511656 2.161045 9.969472 6.012574 41 H 5.595788 9.416787 2.143682 9.809143 5.324041 42 H 1.080353 6.922709 4.875025 8.198064 3.149385 43 H 7.616010 1.079835 9.810050 2.943348 8.514813 44 H 3.134032 8.550226 5.900665 8.599092 1.080329 45 H 9.170565 2.746964 11.342241 2.161771 9.649667 46 H 7.207836 4.023324 8.800283 2.145806 6.904898 47 H 10.881951 5.078143 13.181353 3.404477 10.986242 48 H 9.309592 5.884903 11.086390 3.404585 8.693459 26 27 28 29 30 26 C 0.000000 27 C 2.413316 0.000000 28 C 1.385546 2.788238 0.000000 29 C 2.787866 1.385986 2.425248 0.000000 30 C 2.408260 2.408419 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074219 7.523541 8.389466 33 H 5.741846 4.807083 6.813707 6.044094 6.944294 34 H 7.004609 6.341942 8.210350 7.650946 8.496076 35 H 6.206992 4.750905 7.156706 5.931141 7.039581 36 H 7.668299 6.413775 8.735324 7.651643 8.729690 37 H 6.494831 5.649335 7.607940 6.895946 7.784570 38 H 6.938037 5.164368 7.776956 6.238520 7.474532 39 H 8.777683 6.964127 9.657511 8.036335 9.329510 40 H 11.147367 10.200566 12.376786 11.527564 12.552409 41 H 11.190842 9.444738 12.118785 10.519538 11.815029 42 H 9.254216 8.431727 10.364965 9.635311 10.539065 43 H 2.931800 4.299633 4.260699 5.300781 5.285369 44 H 9.803774 8.154114 10.512495 8.987067 10.140342 45 H 1.084404 3.401711 2.132163 3.872102 3.385412 46 H 3.391586 1.083547 3.871720 2.147189 3.394386 47 H 2.147330 3.872224 1.084006 3.406955 2.156694 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257922 3.317147 0.000000 34 H 9.859970 2.596391 1.778836 0.000000 35 H 8.288807 3.058564 4.272306 4.725599 0.000000 36 H 10.016828 2.494692 4.740902 4.534349 1.776170 37 H 9.103418 2.476313 4.895686 4.856778 1.774556 38 H 8.640472 4.034845 2.565180 3.477635 3.474085 39 H 10.479690 4.295675 4.508389 4.620573 3.509668 40 H 13.911382 4.513898 6.141294 4.680250 6.475771 41 H 12.960234 5.787049 6.573646 6.163894 5.544895 42 H 11.818339 4.753977 3.635544 2.542193 6.738446 43 H 6.625761 5.158463 4.667441 5.278373 5.935435 44 H 11.123747 6.907358 4.773285 5.187207 7.119069 45 H 4.584178 6.831620 6.000089 7.059225 6.641295 46 H 4.599205 5.581951 4.261105 5.806830 3.945484 47 H 2.674588 8.949797 7.729732 9.069289 8.158040 48 H 2.675619 8.054461 6.494097 8.154290 6.174985 36 37 38 39 40 36 H 0.000000 37 H 1.772752 0.000000 38 H 3.974367 4.811596 0.000000 39 H 3.131729 4.675450 2.403588 0.000000 40 H 4.990392 6.194772 6.024045 4.948079 0.000000 41 H 4.508954 6.276576 4.742865 2.495743 4.297129 42 H 6.247712 7.042046 4.524318 5.262446 4.303734 43 H 6.831710 5.626785 6.640850 8.315168 9.350494 44 H 7.181759 8.308144 3.714361 4.576921 6.810729 45 H 7.950999 6.659838 7.492069 9.290213 11.199500 46 H 5.617887 5.090071 4.205315 5.936280 9.431968 47 H 9.705043 8.495825 8.823669 10.718789 13.287662 48 H 7.919602 7.341610 6.292816 8.001158 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459956 7.592911 0.000000 44 H 5.556147 4.165025 9.356880 0.000000 45 H 11.634945 9.349069 2.297748 10.327114 0.000000 46 H 8.420652 7.812015 4.764497 7.317528 4.293871 47 H 13.172279 11.218705 4.718793 11.484628 2.456187 48 H 10.454769 9.996574 6.316761 8.893013 4.956146 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833310 0.0628123 0.0597447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09043 -24.85913 -24.84727 -19.27822 -14.55752 Alpha occ. eigenvalues -- -14.49468 -14.46353 -14.46158 -14.45632 -10.40603 Alpha occ. eigenvalues -- -10.40177 -10.38974 -10.38012 -10.37885 -10.35992 Alpha occ. eigenvalues -- -10.35884 -10.35276 -10.35253 -10.35130 -10.34348 Alpha occ. eigenvalues -- -10.33760 -10.33249 -10.33063 -10.32933 -10.32601 Alpha occ. eigenvalues -- -10.32336 -10.32303 -10.32178 -10.31805 -10.31603 Alpha occ. eigenvalues -- -10.29273 -8.11008 -6.05912 -6.05546 -6.05246 Alpha occ. eigenvalues -- -1.34558 -1.33745 -1.20284 -1.14420 -1.08387 Alpha occ. eigenvalues -- -1.02084 -1.01644 -0.98550 -0.98384 -0.95955 Alpha occ. eigenvalues -- -0.93051 -0.91258 -0.90207 -0.87559 -0.86886 Alpha occ. eigenvalues -- -0.86818 -0.84795 -0.83089 -0.77356 -0.75587 Alpha occ. eigenvalues -- -0.73832 -0.73735 -0.73556 -0.72435 -0.70457 Alpha occ. eigenvalues -- -0.69766 -0.68477 -0.66254 -0.65522 -0.64239 Alpha occ. eigenvalues -- -0.63717 -0.63269 -0.61503 -0.61132 -0.59273 Alpha occ. eigenvalues -- -0.58797 -0.57947 -0.57052 -0.56676 -0.56152 Alpha occ. eigenvalues -- -0.55740 -0.54902 -0.54164 -0.53860 -0.53239 Alpha occ. eigenvalues -- -0.52800 -0.52539 -0.52336 -0.51976 -0.51374 Alpha occ. eigenvalues -- -0.50371 -0.49439 -0.49046 -0.48089 -0.47775 Alpha occ. eigenvalues -- -0.46504 -0.46242 -0.45872 -0.45350 -0.45117 Alpha occ. eigenvalues -- -0.44965 -0.44708 -0.44397 -0.43971 -0.43318 Alpha occ. eigenvalues -- -0.42066 -0.41344 -0.38829 -0.37969 -0.37865 Alpha occ. eigenvalues -- -0.37567 -0.36427 -0.35942 -0.35496 -0.34985 Alpha occ. eigenvalues -- -0.34316 -0.32789 -0.30404 Alpha virt. eigenvalues -- -0.00110 0.03670 0.04993 0.05254 0.06087 Alpha virt. eigenvalues -- 0.06790 0.08215 0.10785 0.11033 0.11679 Alpha virt. eigenvalues -- 0.15422 0.16029 0.17226 0.18012 0.18173 Alpha virt. eigenvalues -- 0.19555 0.19977 0.20437 0.20967 0.22067 Alpha virt. eigenvalues -- 0.22132 0.22710 0.22803 0.23160 0.24143 Alpha virt. eigenvalues -- 0.24570 0.24758 0.24990 0.25734 0.26006 Alpha virt. eigenvalues -- 0.26377 0.27215 0.27697 0.28203 0.28586 Alpha virt. eigenvalues -- 0.29115 0.29551 0.29893 0.31014 0.31994 Alpha virt. eigenvalues -- 0.32637 0.32866 0.33412 0.34388 0.34875 Alpha virt. eigenvalues -- 0.36434 0.37430 0.37862 0.37915 0.39657 Alpha virt. eigenvalues -- 0.40412 0.40962 0.41943 0.42887 0.44284 Alpha virt. eigenvalues -- 0.45120 0.45657 0.46401 0.47885 0.47970 Alpha virt. eigenvalues -- 0.50978 0.51424 0.51786 0.52858 0.55975 Alpha virt. eigenvalues -- 0.56261 0.57521 0.57793 0.58460 0.59471 Alpha virt. eigenvalues -- 0.59490 0.59744 0.60155 0.60832 0.61826 Alpha virt. eigenvalues -- 0.61893 0.62433 0.62599 0.62810 0.64000 Alpha virt. eigenvalues -- 0.64278 0.65080 0.65275 0.66019 0.66106 Alpha virt. eigenvalues -- 0.66280 0.66656 0.67187 0.67491 0.67927 Alpha virt. eigenvalues -- 0.68796 0.68834 0.69614 0.69857 0.70788 Alpha virt. eigenvalues -- 0.71358 0.72609 0.72919 0.73323 0.73595 Alpha virt. eigenvalues -- 0.73773 0.74187 0.74243 0.74561 0.75697 Alpha virt. eigenvalues -- 0.76459 0.77717 0.78774 0.79718 0.80353 Alpha virt. eigenvalues -- 0.80583 0.81520 0.82408 0.82546 0.83840 Alpha virt. eigenvalues -- 0.84569 0.85111 0.86063 0.86437 0.86812 Alpha virt. eigenvalues -- 0.87025 0.87615 0.87893 0.88602 0.89159 Alpha virt. eigenvalues -- 0.89543 0.90347 0.90565 0.90940 0.91602 Alpha virt. eigenvalues -- 0.91968 0.92212 0.92358 0.93583 0.94099 Alpha virt. eigenvalues -- 0.94752 0.94986 0.95901 0.96130 0.96167 Alpha virt. eigenvalues -- 0.96932 0.97337 0.97885 0.98471 0.99275 Alpha virt. eigenvalues -- 1.00159 1.01190 1.01656 1.02747 1.03568 Alpha virt. eigenvalues -- 1.03635 1.04432 1.06003 1.06078 1.06650 Alpha virt. eigenvalues -- 1.07329 1.07735 1.08262 1.09774 1.10487 Alpha virt. eigenvalues -- 1.11833 1.12556 1.12941 1.15030 1.16610 Alpha virt. eigenvalues -- 1.17631 1.19408 1.20384 1.21208 1.21707 Alpha virt. eigenvalues -- 1.23065 1.23678 1.24486 1.24842 1.25746 Alpha virt. eigenvalues -- 1.26773 1.27400 1.29042 1.29740 1.30085 Alpha virt. eigenvalues -- 1.30956 1.31110 1.31810 1.33607 1.35114 Alpha virt. eigenvalues -- 1.35711 1.36699 1.37201 1.39021 1.39458 Alpha virt. eigenvalues -- 1.40255 1.40903 1.42587 1.43176 1.44064 Alpha virt. eigenvalues -- 1.44653 1.45229 1.45395 1.45953 1.46197 Alpha virt. eigenvalues -- 1.46406 1.47075 1.47727 1.48215 1.49504 Alpha virt. eigenvalues -- 1.50901 1.51259 1.51530 1.52615 1.53384 Alpha virt. eigenvalues -- 1.54049 1.55604 1.56432 1.57160 1.58364 Alpha virt. eigenvalues -- 1.59780 1.60205 1.60300 1.61460 1.62530 Alpha virt. eigenvalues -- 1.65217 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0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000099 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000002 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 -0.000084 -0.000000 -0.000000 0.000000 0.000000 43 H 0.466490 -0.000000 0.001759 -0.000008 -0.000001 0.000000 44 H -0.000000 0.493979 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001759 -0.000000 0.536932 -0.000117 -0.003744 0.000013 46 H -0.000008 -0.000000 -0.000117 0.516383 0.000012 -0.003733 47 H -0.000001 0.000000 -0.003744 0.000012 0.513119 -0.000117 48 H 0.000000 0.000000 0.000013 -0.003733 -0.000117 0.513279 Mulliken charges: 1 1 S 0.274707 2 F -0.306839 3 F -0.302288 4 O -0.585506 5 N -0.275794 6 N -0.451808 7 N -0.324808 8 N -0.504139 9 N -0.506769 10 C 0.244237 11 C -0.131806 12 C -0.103787 13 C -0.007267 14 C -0.358719 15 C 0.047295 16 C 0.336690 17 C -0.148996 18 C 0.245897 19 C -0.244712 20 C -0.191636 21 C 0.261276 22 C -0.382419 23 C 0.369637 24 C 0.069045 25 C 0.204406 26 C -0.158249 27 C -0.148952 28 C -0.120738 29 C -0.115936 30 C 0.046834 31 C 0.263036 32 H 0.146691 33 H 0.187866 34 H 0.171524 35 H 0.157329 36 H 0.134043 37 H 0.136848 38 H 0.347509 39 H 0.159242 40 H 0.178768 41 H 0.164916 42 H 0.196522 43 H 0.195751 44 H 0.173956 45 H 0.150477 46 H 0.165348 47 H 0.170634 48 H 0.170683 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274707 2 F -0.306839 3 F -0.302288 4 O -0.237997 5 N -0.275794 6 N -0.451808 7 N -0.324808 8 N -0.504139 9 N -0.506769 10 C 0.244237 11 C 0.014886 12 C 0.255603 13 C -0.007267 14 C 0.069501 15 C 0.047295 16 C 0.336690 17 C 0.010246 18 C 0.245897 19 C -0.065943 20 C -0.026719 21 C 0.457798 22 C -0.186668 23 C 0.369637 24 C 0.069045 25 C 0.378362 26 C -0.007772 27 C 0.016395 28 C 0.049896 29 C 0.054747 30 C 0.046834 31 C 0.263036 Electronic spatial extent (au): = 17305.1978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7492 Y= -3.1679 Z= 4.9386 Tot= 7.5486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.2251 YY= -189.3203 ZZ= -166.2914 XY= -5.1361 XZ= 25.2686 YZ= -6.2795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9462 YY= 11.9586 ZZ= 34.9876 XY= -5.1361 XZ= 25.2686 YZ= -6.2795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -571.3964 YYY= 13.2207 ZZZ= -40.8522 XYY= 11.1235 XXY= -149.9279 XXZ= 216.9733 XZZ= -31.4398 YZZ= 15.6214 YYZ= -34.9965 XYZ= 20.0792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25253.8834 YYYY= -2847.0605 ZZZZ= -1922.9894 XXXY= -671.3031 XXXZ= 1600.4580 YYYX= 385.3866 YYYZ= 92.7648 ZZZX= 41.8365 ZZZY= 178.0491 XXYY= -3854.3651 XXZZ= -3377.0670 YYZZ= -786.4250 XXYZ= 85.2292 YYXZ= 57.4957 ZZXY= -29.3899 N-N= 3.103719858591D+03 E-N=-1.040807630722D+04 KE= 1.781649820736D+03 Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 19 15:25:48 2023. Job cpu time: 2 days 9 hours 55 minutes 31.7 seconds. Elapsed time: 0 days 14 hours 29 minutes 49.7 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 29 Scr= 1